 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 18 2018 11:59:39) complex          
  
 executed on             LinuxIFC date 2018.08.29  10:24:00
 running on   80 total cores
 distrk:  each k-point on   80 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  40 cores,    2 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE Mg_pv 13Apr2007               
 POTCAR:    PAW_PBE Ca_sv 06Sep2000               
 POTCAR:    PAW_PBE Fe_pv 02Aug2007               
 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Mg_pv 13Apr2007               
   VRHFIN =Mg: p6s2                                                             
   LEXCH  = PE                                                                  
   EATOM  =  1056.7344 eV,   77.6678 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg_pv 13Apr2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)           
   ENMAX  =  403.929; ENMIN  =  302.947 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  758.780                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.557    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -46.6121073     23  1.600                                             
     1      2.7211652     23  1.600                                             
     0     -4.7054661     23  2.000                                             
     0     61.2262170     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Ca_sv 06Sep2000               
   VRHFIN =Ca: 3s3p4s                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1006.0909 eV,   73.9456 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ca_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   40.078; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  266.622; ENMIN  =  199.967 eV                                      
   RCLOC  =    1.808    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  420.852                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.392    radius for radial grids                                 
   RDEPT  =    1.987    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    7 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -3949.1705   2.0000                                         
     2  0  0.50      -414.3434   2.0000                                         
     2  1  1.50      -334.7047   6.0000                                         
     3  0  0.50       -47.0896   2.0000                                         
     4  0  0.50        -3.7663   2.0000                                         
     3  1  1.50       -28.0061   6.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -47.0896403     23  2.300                                             
     0     -3.7663320     23  2.300                                             
     1    -28.0060855     23  2.300                                             
     1      6.8029130     23  2.300                                             
     2     -4.0817478     23  2.300                                             
     2      0.4464412     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Fe_pv 02Aug2007               
   VRHFIN =Fe:  3pd7s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  2457.4239 eV,  180.6156 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.750    partial core radius                                     
   POMASS =   55.847; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  293.238; ENMIN  =  219.928 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  578.342                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.249    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.296    radius for radial grids                                 
   RDEPT  =    1.766    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -55.6372668     23  2.000                                             
     1     -5.4423304     23  2.000                                             
     2     -3.8151096     23  2.200                                             
     2     -5.1756922     23  2.200                                             
     0     -4.2550951     23  2.200                                             
     0     27.2116520     23  2.200                                             
     3     -1.3605826     23  2.200                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =    53.5387 eV,    3.9350 Ry                                         
                                                                                
   TITEL  = PAW_PBE Al 04Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.939    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    radius for radial grids                                 
   RDEPT  =    1.856    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1511.1048   2.0000                                         
     2  0  0.50      -108.1629   2.0000                                         
     2  1  1.50       -69.6402   6.0000                                         
     3  0  0.50        -7.7528   2.0000                                         
     3  1  1.50        -2.7121   1.0000                                         
     3  2  2.50        -2.7212   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -7.7528455     23  1.900                                             
     0     -3.3096929     23  1.900                                             
     1     -2.7120682     23  1.900                                             
     1     13.6058260     23  1.900                                             
     2     -2.7211652      7  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
   VRHFIN =Ti: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1588.0892 eV,  116.7213 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ti_sv 26Sep2005                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   47.880; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  274.610; ENMIN  =  205.957 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  482.848                                                            
   RMAX   =    2.348    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.381    radius for radial grids                                 
   RDEPT  =    1.930    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4865.3608   2.0000                                         
     2  0  0.50      -533.1368   2.0000                                         
     2  1  1.50      -440.5031   6.0000                                         
     3  0  0.50       -59.3186   2.0000                                         
     4  0  0.50        -3.7291   1.0000                                         
     3  1  1.50       -35.7012   6.0000                                         
     3  2  2.50        -1.9157   3.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -59.3185931     23  1.800                                             
     0     -3.7290822     23  2.300                                             
     1    -35.7012045     23  2.300                                             
     1     -1.3605826     23  2.300                                             
     2     -1.9156920     23  2.300                                             
     2     -0.0236318     23  2.300                                             
     3     -1.3605826     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Mg_pv 13Apr2007               :
 energy of atom  1       EATOM=-1056.7344
 kinetic energy error for atom=    0.0347 (will be added to EATOM!!)
  PAW_PBE Ca_sv 06Sep2000               :
 energy of atom  2       EATOM=-1006.0909
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE Fe_pv 02Aug2007               :
 energy of atom  3       EATOM=-2457.4239
 kinetic energy error for atom=    0.0069 (will be added to EATOM!!)
  PAW_PBE Al 04Jan2001                  :
 energy of atom  4       EATOM=  -53.5387
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0224 (will be added to EATOM!!)
  PAW_PBE Ti_sv 26Sep2005               :
 energy of atom  6       EATOM=-1588.0892
 kinetic energy error for atom=    0.0046 (will be added to EATOM!!)
 
 
 POSCAR: Ca56 Mg8 Al32 Fe64 O208                 
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.075  0.079  0.076- 279 2.03 311 2.04 343 2.07 159 2.09
   2  0.075  0.079  0.577- 280 2.03 312 2.03 344 2.07 160 2.09
   3  0.075  0.579  0.076- 281 2.03 313 2.04 345 2.07 161 2.09
   4  0.075  0.579  0.577- 282 2.03 314 2.03 346 2.07 162 2.09
   5  0.575  0.079  0.075- 315 2.03 283 2.04 347 2.08 163 2.08
   6  0.575  0.079  0.577- 284 2.02 316 2.03 348 2.07 164 2.10
   7  0.575  0.579  0.075- 317 2.03 285 2.04 349 2.08 165 2.08
   8  0.575  0.579  0.577- 286 2.02 318 2.03 350 2.07 166 2.10
   9  0.427  0.430  0.075- 271 2.25 327 2.29 351 2.29 165 2.41
  10  0.427  0.429  0.578- 272 2.23 328 2.28 352 2.29 166 2.42
  11  0.427  0.930  0.075- 273 2.25 329 2.29 353 2.29 163 2.41
  12  0.427  0.929  0.578- 274 2.23 330 2.28 354 2.29 164 2.42
  13  0.927  0.430  0.076- 275 2.24 355 2.29 331 2.29 161 2.41
  14  0.928  0.430  0.577- 276 2.24 332 2.29 356 2.29 162 2.41
  15  0.927  0.930  0.076- 277 2.24 357 2.29 333 2.29 159 2.41
  16  0.928  0.930  0.577- 278 2.24 334 2.29 358 2.29 160 2.41
  17  0.430  0.072  0.425- 319 2.22 335 2.27 295 2.30 164 2.36
  18  0.432  0.077  0.924- 336 2.23 320 2.26 296 2.30 163 2.39
  19  0.430  0.572  0.425- 321 2.22 337 2.27 297 2.30 166 2.36
  20  0.432  0.577  0.924- 338 2.23 322 2.26 298 2.30 165 2.39
  21  0.932  0.077  0.424- 339 2.23 323 2.26 299 2.30 160 2.39
  22  0.933  0.077  0.924- 340 2.23 324 2.26 300 2.30 159 2.39
  23  0.932  0.577  0.424- 341 2.23 325 2.26 301 2.30 162 2.39
  24  0.933  0.577  0.924- 342 2.23 326 2.26 302 2.30 161 2.39
  25  0.080  0.427  0.432- 303 2.25 287 2.26 359 2.28 162 2.40
  26  0.079  0.427  0.932- 304 2.24 288 2.26 360 2.29 161 2.39
  27  0.080  0.927  0.432- 305 2.25 289 2.27 361 2.28 160 2.40
  28  0.079  0.927  0.932- 306 2.24 290 2.26 362 2.29 159 2.39
  29  0.582  0.433  0.433- 307 2.22 291 2.26 363 2.33 166 2.36
  30  0.580  0.427  0.931- 308 2.24 292 2.26 364 2.29 165 2.39
  31  0.582  0.933  0.433- 309 2.22 293 2.26 365 2.33 164 2.36
  32  0.580  0.927  0.931- 310 2.24 294 2.26 366 2.29 163 2.39
  33  0.318  0.328  0.326- 247 2.23 183 2.26 167 2.29 215 2.30
  34  0.324  0.325  0.827- 248 2.25 216 2.25 184 2.26 168 2.32
  35  0.318  0.828  0.326- 249 2.24 185 2.26 169 2.29 217 2.30
  36  0.324  0.825  0.827- 250 2.25 218 2.25 186 2.26 170 2.32
  37  0.825  0.325  0.326- 219 2.25 251 2.25 187 2.26 171 2.33
  38  0.824  0.326  0.826- 252 2.25 220 2.25 188 2.26 172 2.32
  39  0.825  0.825  0.326- 221 2.25 253 2.25 189 2.26 173 2.33
  40  0.824  0.826  0.826- 254 2.25 222 2.25 190 2.26 174 2.32
  41  0.171  0.178  0.323- 175 2.22 255 2.22 231 2.25 167 2.33
  42  0.171  0.178  0.823- 176 2.22 256 2.23 232 2.26 168 2.32
  43  0.171  0.678  0.323- 177 2.22 257 2.22 233 2.25 169 2.33
  44  0.171  0.678  0.823- 178 2.22 258 2.23 234 2.26 170 2.32
  45  0.677  0.176  0.323- 259 2.21 179 2.21 171 2.29 235 2.29
  46  0.672  0.178  0.824- 180 2.22 260 2.23 236 2.26 172 2.32
  47  0.677  0.675  0.323- 261 2.21 181 2.21 173 2.29 237 2.29
  48  0.672  0.678  0.824- 182 2.22 262 2.23 238 2.26 174 2.32
  49  0.176  0.320  0.171- 239 2.21 223 2.25 199 2.26 167 2.33
  50  0.176  0.320  0.672- 240 2.21 224 2.25 200 2.27 168 2.32
  51  0.176  0.820  0.171- 241 2.21 225 2.25 201 2.26 169 2.33
  52  0.176  0.820  0.672- 242 2.21 226 2.25 202 2.27 170 2.32
  53  0.677  0.319  0.171- 243 2.21 227 2.26 203 2.27 171 2.33
  54  0.677  0.321  0.673- 244 2.21 228 2.26 204 2.27 172 2.31
  55  0.677  0.819  0.171- 245 2.21 229 2.26 205 2.27 173 2.33
  56  0.677  0.821  0.673- 246 2.21 230 2.26 206 2.27 174 2.31
  57  0.325  0.174  0.180- 191 2.23 207 2.25 263 2.26 167 2.32
  58  0.325  0.172  0.682- 192 2.24 208 2.24 264 2.26 168 2.31
  59  0.325  0.674  0.180- 193 2.23 209 2.25 265 2.26 169 2.32
  60  0.325  0.672  0.682- 194 2.24 210 2.24 266 2.26 170 2.31
  61  0.826  0.172  0.179- 195 2.23 211 2.23 267 2.26 171 2.33
  62  0.826  0.173  0.680- 196 2.23 212 2.24 268 2.26 172 2.32
  63  0.826  0.672  0.179- 197 2.23 213 2.23 269 2.26 173 2.33
  64  0.826  0.673  0.680- 198 2.23 214 2.24 270 2.26 174 2.32
  65  0.121  0.249  0.999- 199 1.89 360 1.89 176 1.89 343 1.91
  66  0.121  0.249  0.500- 200 1.89 359 1.89 175 1.89 344 1.92
  67  0.121  0.749  0.999- 201 1.89 362 1.89 178 1.89 345 1.91
  68  0.121  0.749  0.500- 202 1.89 361 1.89 177 1.89 346 1.91
  69  0.621  0.249  0.999- 203 1.89 180 1.89 364 1.89 347 1.92
  70  0.623  0.249  0.502- 204 1.87 179 1.88 348 1.90 363 1.94
  71  0.621  0.748  0.999- 205 1.89 182 1.89 366 1.89 349 1.92
  72  0.623  0.749  0.502- 206 1.87 181 1.88 350 1.91 365 1.94
  73  0.376  0.252  0.002- 184 1.88 336 1.88 351 1.90 191 1.91
  74  0.374  0.251  0.505- 183 1.87 352 1.88 192 1.89 335 1.94
  75  0.376  0.751  0.002- 186 1.88 338 1.88 353 1.90 193 1.91
  76  0.374  0.751  0.505- 185 1.87 354 1.88 194 1.89 337 1.94
  77  0.876  0.251  0.002- 188 1.88 340 1.88 355 1.89 195 1.91
  78  0.876  0.251  0.503- 187 1.88 339 1.89 356 1.89 196 1.91
  79  0.876  0.751  0.002- 190 1.88 342 1.88 357 1.89 197 1.91
  80  0.876  0.750  0.503- 189 1.88 341 1.89 358 1.89 198 1.91
  81  0.499  0.123  0.243- 207 1.87 295 1.88 283 1.90 235 1.94
  82  0.498  0.125  0.746- 208 1.88 296 1.89 236 1.89 284 1.91
  83  0.499  0.623  0.243- 209 1.87 297 1.88 285 1.90 237 1.94
  84  0.498  0.625  0.746- 210 1.88 298 1.89 238 1.89 286 1.92
  85  0.999  0.125  0.246- 211 1.88 299 1.89 231 1.89 279 1.92
  86  0.998  0.125  0.746- 212 1.88 300 1.88 232 1.89 280 1.92
  87  0.999  0.625  0.246- 213 1.88 301 1.89 233 1.89 281 1.92
  88  0.998  0.625  0.746- 214 1.88 302 1.88 234 1.89 282 1.92
  89  0.499  0.375  0.248- 271 1.87 227 1.89 291 1.89 215 1.94
  90  0.500  0.372  0.751- 216 1.88 272 1.89 228 1.90 292 1.90
  91  0.499  0.875  0.248- 273 1.87 229 1.89 293 1.89 217 1.94
  92  0.500  0.872  0.751- 218 1.88 274 1.89 230 1.90 294 1.90
  93  0.999  0.373  0.250- 219 1.88 275 1.89 223 1.90 287 1.91
  94  1.000  0.373  0.751- 220 1.88 276 1.89 224 1.90 288 1.91
  95  0.999  0.873  0.250- 221 1.88 277 1.89 225 1.90 289 1.91
  96  1.000  0.873  0.751- 222 1.88 278 1.89 226 1.90 290 1.91
  97  0.247  0.498  0.124- 327 1.88 265 1.89 239 1.90 313 1.92
  98  0.247  0.497  0.623- 266 1.88 328 1.89 240 1.90 314 1.92
  99  0.247  0.998  0.124- 329 1.88 263 1.89 241 1.90 311 1.92
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 159  0.009  0.010  0.009-   1 2.09  22 2.39  28 2.39  15 2.41
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 161  0.009  0.510  0.009-   3 2.09  24 2.39  26 2.39  13 2.41
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 170  0.250  0.749  0.751-  60 2.31  44 2.32  36 2.32  52 2.32
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 182  0.682  0.682  0.946-  71 1.89 119 1.90  48 2.22
 183  0.316  0.318  0.451- 151 1.77  74 1.87  33 2.26
 184  0.317  0.320  0.952- 152 1.77  73 1.88  34 2.26
 185  0.316  0.818  0.451- 153 1.77  76 1.87  35 2.26
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 196  0.814  0.186  0.558- 118 1.89  78 1.91  62 2.23
 197  0.814  0.686  0.057- 119 1.90  79 1.91  63 2.23
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 199  0.182  0.322  0.046- 152 1.78  65 1.89  49 2.26
 200  0.182  0.322  0.546- 151 1.78  66 1.89  50 2.27
 201  0.182  0.822  0.046- 154 1.78  67 1.89  51 2.26
 202  0.182  0.822  0.546- 153 1.78  68 1.89  52 2.27
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 205  0.682  0.822  0.046- 158 1.78  71 1.89  55 2.27
 206  0.684  0.822  0.547- 157 1.78  72 1.87  56 2.27
 207  0.449  0.187  0.179- 141 1.77  81 1.87  57 2.25
 208  0.449  0.187  0.678- 142 1.77  82 1.88  58 2.24
 209  0.449  0.687  0.179- 143 1.77  83 1.87  59 2.25
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 213  0.950  0.686  0.178- 139 1.77  87 1.88  63 2.23
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 257  0.184  0.555  0.316- 105 1.90 123 1.90  43 2.22
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 260  0.684  0.055  0.816- 126 1.90 112 1.90  46 2.23
 261  0.683  0.553  0.317- 127 1.90 109 1.90  47 2.21
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 280  0.066  0.067  0.688-  86 1.92 122 1.92   2 2.03
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 286  0.565  0.567  0.688-  84 1.92 128 1.92   8 2.02
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 293  0.561  0.936  0.309-  91 1.89 125 1.92  31 2.26
 294  0.565  0.936  0.807-  92 1.90 126 1.91  32 2.26
 295  0.430  0.068  0.297- 131 1.78  81 1.88  17 2.30
 296  0.428  0.068  0.797- 132 1.77  82 1.89  18 2.30
 297  0.430  0.568  0.297- 129 1.78  83 1.88  19 2.30
 298  0.428  0.568  0.797- 130 1.77  84 1.89  20 2.30
 299  0.929  0.067  0.297- 135 1.77  85 1.89  21 2.30
 300  0.928  0.067  0.797- 136 1.77  86 1.88  22 2.30
 301  0.929  0.567  0.297- 133 1.77  87 1.89  23 2.30
 302  0.928  0.567  0.797- 134 1.77  88 1.88  24 2.30
 303  0.205  0.426  0.429- 151 1.78 105 1.88  25 2.25
 304  0.204  0.428  0.931- 152 1.77 106 1.88  26 2.24
 305  0.205  0.926  0.429- 153 1.78 107 1.88  27 2.25
 306  0.204  0.928  0.931- 154 1.77 108 1.88  28 2.24
 307  0.705  0.427  0.431- 155 1.77 109 1.88  29 2.22
 308  0.704  0.428  0.931- 156 1.77 110 1.88  30 2.24
 309  0.705  0.927  0.431- 157 1.77 111 1.89  31 2.22
 310  0.704  0.928  0.931- 158 1.77 112 1.88  32 2.24
 311  0.187  0.065  0.067-  99 1.92 113 1.92   1 2.04
 312  0.186  0.064  0.566- 114 1.92 100 1.92   2 2.03
 313  0.187  0.565  0.067-  97 1.92 115 1.92   3 2.04
 314  0.186  0.564  0.566- 116 1.92  98 1.92   4 2.03
 315  0.687  0.065  0.066- 117 1.92 103 1.93   5 2.03
 316  0.686  0.064  0.565- 118 1.92 104 1.93   6 2.03
 317  0.687  0.565  0.067- 119 1.92 101 1.93   7 2.03
 318  0.686  0.564  0.565- 120 1.92 102 1.93   8 2.03
 319  0.307  0.065  0.439- 107 1.90 114 1.90  17 2.22
 320  0.308  0.065  0.939- 113 1.90 108 1.91  18 2.26
 321  0.307  0.565  0.439- 105 1.90 116 1.90  19 2.22
 322  0.309  0.565  0.939- 115 1.90 106 1.91  20 2.26
 323  0.808  0.067  0.437- 118 1.90 111 1.90  21 2.26
 324  0.809  0.065  0.938- 117 1.90 112 1.90  22 2.26
 325  0.808  0.567  0.437- 120 1.90 109 1.90  23 2.26
 326  0.809  0.565  0.938- 119 1.90 110 1.90  24 2.26
 327  0.300  0.430  0.065- 152 1.77  97 1.88   9 2.29
 328  0.301  0.430  0.563- 151 1.77  98 1.89  10 2.28
 329  0.300  0.930  0.065- 154 1.77  99 1.88  11 2.29
 330  0.301  0.930  0.563- 153 1.77 100 1.89  12 2.28
 331  0.800  0.430  0.065- 156 1.77 101 1.89  13 2.29
 332  0.802  0.431  0.564- 155 1.77 102 1.89  14 2.29
 333  0.800  0.930  0.065- 158 1.77 103 1.89  15 2.29
 334  0.802  0.931  0.565- 157 1.77 104 1.89  16 2.29
 335  0.432  0.198  0.432- 367 1.84  74 1.94  17 2.27
 336  0.433  0.202  0.930- 145 1.78  73 1.88  18 2.23
 337  0.432  0.698  0.432- 368 1.84  76 1.94  19 2.27
 338  0.433  0.702  0.930- 146 1.78  75 1.88  20 2.23
 339  0.933  0.201  0.430- 147 1.78  78 1.89  21 2.23
 340  0.933  0.202  0.930- 148 1.78  77 1.88  22 2.23
 341  0.933  0.701  0.430- 149 1.78  80 1.89  23 2.23
 342  0.933  0.702  0.930- 150 1.78  79 1.88  24 2.23
 343  0.065  0.194  0.070- 137 1.80  65 1.91   1 2.07
 344  0.065  0.194  0.570- 138 1.80  66 1.92   2 2.07
 345  0.065  0.694  0.070- 139 1.80  67 1.91   3 2.07
 346  0.065  0.694  0.570- 140 1.80  68 1.91   4 2.07
 347  0.565  0.194  0.070- 141 1.79  69 1.92   5 2.08
 348  0.565  0.194  0.570- 142 1.80  70 1.90   6 2.07
 349  0.565  0.693  0.070- 143 1.79  71 1.92   7 2.08
 350  0.565  0.694  0.570- 144 1.80  72 1.91   8 2.07
 351  0.441  0.304  0.069- 141 1.78  73 1.90   9 2.29
 352  0.441  0.303  0.568- 142 1.78  74 1.88  10 2.29
 353  0.441  0.803  0.069- 143 1.78  75 1.90  11 2.29
 354  0.441  0.803  0.568- 144 1.78  76 1.88  12 2.29
 355  0.941  0.303  0.068- 137 1.78  77 1.89  13 2.29
 356  0.941  0.303  0.568- 138 1.78  78 1.89  14 2.29
 357  0.941  0.803  0.068- 139 1.78  79 1.89  15 2.29
 358  0.941  0.803  0.568- 140 1.78  80 1.89  16 2.29
 359  0.063  0.301  0.430- 147 1.77  66 1.89  25 2.28
 360  0.063  0.301  0.930- 148 1.78  65 1.89  26 2.29
 361  0.063  0.801  0.430- 149 1.77  68 1.89  27 2.28
 362  0.063  0.801  0.930- 150 1.78  67 1.89  28 2.29
 363  0.563  0.304  0.433- 367 1.83  70 1.94  29 2.33
 364  0.563  0.301  0.930- 145 1.77  69 1.89  30 2.29
 365  0.563  0.804  0.433- 368 1.83  72 1.94  31 2.33
 366  0.563  0.801  0.930- 146 1.77  71 1.89  32 2.29
 367  0.498  0.251  0.374- 215 1.82 363 1.83 335 1.84 235 1.84
 368  0.498  0.750  0.374- 217 1.82 365 1.83 337 1.84 237 1.84
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: ZnO                                     

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.014017  0.014081  0.014032      2.000000
 -0.013746  0.013966  0.013874      2.000000
  0.013903 -0.013772  0.013838      2.000000
 -0.013860 -0.013887  0.013680      2.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=   1890
   number of dos      NEDOS =   2000   number of ions     NIONS =    368
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22639
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               8  56  64  30 208   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.92, 12.96, 12.90 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.85, 25.93, 25.80 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Ca56 Mg8 Al32 Fe64 O208                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  32.84 32.73 32.90*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  758.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =    200    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    200    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.741E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  24.30 40.08 55.85 26.98 16.00 47.88
  Ionic Valenz
   ZVAL   =   8.00 10.00 14.00  3.00  6.00 12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =    2882.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.13E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.05     timestep for ELM

  volume/ion in A,a.u.               =      15.85       106.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.294178  2.445643 22.788368  1.674898
  Thomas-Fermi vector in A             =   2.425778
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          449
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      500.00
  volume of cell :     5833.59
      direct lattice vectors                 reciprocal lattice vectors
    18.010260736 -0.072933412 -0.101883781     0.055526619  0.000228692  0.000316158
    -0.073226003 17.952427522 -0.125209111     0.000227781  0.055706409  0.000388066
    -0.102223796 -0.125282192 18.044093868     0.000315105  0.000387842  0.055424274

  length of vectors
    18.010696582 17.953013488 18.044818338     0.055527990  0.055708226  0.055426527


 
 k-points in units of 2pi/SCALE and weight: ZnO                                     
   0.01401738  0.01408074  0.01403212       0.250
  -0.01374593  0.01396639  0.01387405       0.250
   0.01390349 -0.01377247  0.01383809       0.250
  -0.01385982 -0.01388681  0.01368001       0.250
 
 k-points in reciprocal lattice and weights: ZnO                                     
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.07540599  0.07939024  0.07646037
   0.07489525  0.07917352  0.57684192
   0.07539624  0.57937892  0.07645524
   0.07489907  0.57915941  0.57684304
   0.57547077  0.07865962  0.07524867
   0.57514605  0.07941159  0.57724614
   0.57547883  0.57861007  0.07531597
   0.57512905  0.57936544  0.57723965
   0.42691520  0.43015955  0.07520088
   0.42735046  0.42940518  0.57788658
   0.42685928  0.93014611  0.07511185
   0.42732883  0.92938566  0.57790618
   0.92728885  0.42988436  0.07626786
   0.92830789  0.42971011  0.57714782
   0.92732557  0.92984161  0.07625743
   0.92832034  0.92968351  0.57715364
   0.42964918  0.07205736  0.42486510
   0.43210200  0.07731696  0.92389664
   0.42964424  0.57197963  0.42480471
   0.43211871  0.57727650  0.92391146
   0.93218154  0.07709369  0.42412356
   0.93252142  0.07733469  0.92428999
   0.93215747  0.57705240  0.42411261
   0.93250554  0.57730573  0.92428826
   0.07993075  0.42728155  0.43175335
   0.07940323  0.42736760  0.93177437
   0.07992480  0.92725179  0.43175983
   0.07940294  0.92733919  0.93177216
   0.58180148  0.43263621  0.43261659
   0.57995903  0.42739405  0.93142183
   0.58181198  0.93261826  0.43275434
   0.57995518  0.92735588  0.93139197
   0.31800134  0.32802837  0.32604563
   0.32368822  0.32539274  0.82668563
   0.31793100  0.82797115  0.32606364
   0.32368331  0.82536545  0.82668709
   0.82457200  0.32528234  0.32646524
   0.82421766  0.32555512  0.82639544
   0.82459828  0.82521207  0.32647239
   0.82421567  0.82551375  0.82639643
   0.17121493  0.17818267  0.32309154
   0.17138843  0.17817463  0.82328257
   0.17120368  0.67814227  0.32309622
   0.17138356  0.67815566  0.82327691
   0.67718738  0.17559342  0.32286521
   0.67196914  0.17823337  0.82355438
   0.67719315  0.67545449  0.32280545
   0.67196983  0.67819524  0.82356238
   0.17576470  0.32015976  0.17054290
   0.17640077  0.31975585  0.67192475
   0.17574669  0.82013216  0.17053128
   0.17640061  0.81971917  0.67192466
   0.67707161  0.31918879  0.17137409
   0.67705983  0.32123125  0.67307076
   0.67712694  0.81903711  0.17130708
   0.67707579  0.82119565  0.67309459
   0.32512209  0.17408030  0.17975477
   0.32506138  0.17189296  0.68196731
   0.32515336  0.67400579  0.17977286
   0.32507188  0.67185843  0.68196636
   0.82641957  0.17235822  0.17898692
   0.82556335  0.17318377  0.68032855
   0.82641127  0.67228279  0.17898177
   0.82557092  0.67315623  0.68033949
   0.12133873  0.24872754  0.99901707
   0.12117222  0.24910939  0.49963250
   0.12133536  0.74868317  0.99901663
   0.12118070  0.74905986  0.49963289
   0.62108985  0.24857897  0.99938723
   0.62346340  0.24893224  0.50231570
   0.62108034  0.74848245  0.99938107
   0.62348525  0.74886357  0.50232600
   0.37609868  0.25152929  0.00220706
   0.37375467  0.25091673  0.50472081
   0.37607380  0.75145714  0.00217133
   0.37372901  0.75085460  0.50471936
   0.87583807  0.25113161  0.00187895
   0.87607573  0.25054815  0.50262284
   0.87582564  0.75107664  0.00188567
   0.87610250  0.75049382  0.50263283
   0.49885243  0.12338375  0.24308369
   0.49835019  0.12528997  0.74597777
   0.49888984  0.62327046  0.24306650
   0.49835173  0.62525364  0.74598238
   0.99881427  0.12491323  0.24556447
   0.99835092  0.12494268  0.74574923
   0.99879749  0.62487493  0.24556716
   0.99834627  0.62492312  0.74575050
   0.49932078  0.37476124  0.24788147
   0.49953029  0.37231333  0.75096293
   0.49928792  0.87469839  0.24786076
   0.49953146  0.87228899  0.75096491
   0.99939300  0.37287769  0.25032589
   0.99954149  0.37275696  0.75058661
   0.99940079  0.87285014  0.25033292
   0.99954400  0.87272641  0.75059560
   0.24700488  0.49847667  0.12365841
   0.24703696  0.49730604  0.62275182
   0.24697205  0.99847741  0.12364988
   0.24703448  0.99730904  0.62275864
   0.74668616  0.49761404  0.12377324
   0.74727163  0.49873085  0.62266555
   0.74673906  0.99762104  0.12373958
   0.74727350  0.99874205  0.62267408
   0.25254765  0.50072877  0.37417189
   0.25291186  0.50018542  0.87424511
   0.25251517  0.00074751  0.37418391
   0.25291230  0.00018503  0.87424313
   0.75347081  0.49930801  0.37415724
   0.75315612  0.50008064  0.87411702
   0.75353001  0.99932606  0.37421498
   0.75316543  0.00008205  0.87409588
   0.24801152  0.12317512  0.00244780
   0.24632653  0.12323444  0.50290387
   0.24800633  0.62312649  0.00245158
   0.24633105  0.62317435  0.50288344
   0.74781927  0.12274523  0.00239902
   0.74736520  0.12353479  0.50218054
   0.74779421  0.62266960  0.00243927
   0.74738341  0.62345499  0.50216331
   0.12275911  0.00015587  0.24825210
   0.12294838  0.00021415  0.74813043
   0.12276329  0.50016206  0.24824823
   0.12295110  0.50021839  0.74812748
   0.62186645  0.99836521  0.24823446
   0.62274365  0.00072893  0.74816376
   0.62180717  0.49833599  0.24822289
   0.62273221  0.50073267  0.74816133
   0.37491527  0.50042356  0.24820736
   0.37444942  0.49846210  0.74861448
   0.37489118  0.00046035  0.24821629
   0.37445131  0.99845849  0.74861602
   0.87479412  0.49874896  0.24839478
   0.87447556  0.49900756  0.74839199
   0.87481686  0.99874498  0.24839311
   0.87448112  0.99900743  0.74838961
   0.00152122  0.24883502  0.12322046
   0.00160795  0.24866125  0.62358972
   0.00150738  0.74878224  0.12322866
   0.00160185  0.74862278  0.62359207
   0.50161111  0.24883882  0.12360161
   0.50142678  0.24862431  0.62398126
   0.50160187  0.74872485  0.12356703
   0.50141405  0.74858609  0.62400311
   0.49760526  0.25003269  0.87457121
   0.49760965  0.74999530  0.87456563
   0.99762290  0.25011261  0.37466742
   0.99763434  0.25005891  0.87430063
   0.99762833  0.75006235  0.37467166
   0.99763959  0.75001813  0.87430334
   0.25078698  0.37375731  0.49818844
   0.25060960  0.37465341  0.99865423
   0.25077199  0.87373670  0.49820530
   0.25060443  0.87461400  0.99863598
   0.75229327  0.37411907  0.49915503
   0.75066235  0.37423329  0.99864132
   0.75233467  0.87409332  0.49916984
   0.75067276  0.87419628  0.99861784
   0.00935344  0.01013851  0.00857930
   0.00918605  0.00998183  0.50858761
   0.00934692  0.51014289  0.00858370
   0.00917378  0.50998740  0.50857969
   0.50910679  0.00998755  0.00750825
   0.50856429  0.01017740  0.50873766
   0.50913186  0.50998258  0.00758644
   0.50858229  0.51015795  0.50867274
   0.24897433  0.25036092  0.25025900
   0.24949964  0.24930547  0.75100598
   0.24895934  0.75027650  0.25024361
   0.24950073  0.74926195  0.75101042
   0.75053743  0.24849353  0.25031054
   0.74954152  0.24975295  0.75086465
   0.75055284  0.74833592  0.25032465
   0.74954335  0.74968839  0.75086284
   0.18277122  0.18350378  0.44558989
   0.18264722  0.18229787  0.94591531
   0.18276309  0.68343954  0.44558854
   0.18263745  0.68224029  0.94589974
   0.68183149  0.18430003  0.44535799
   0.68200897  0.18207995  0.94618107
   0.68184292  0.68419559  0.44527559
   0.68203811  0.68200994  0.94617474
   0.31649065  0.31825261  0.45067983
   0.31713128  0.32044807  0.95155418
   0.31646520  0.81819512  0.45070272
   0.31710568  0.82039715  0.95154309
   0.81738489  0.31915577  0.45104143
   0.81668295  0.31971634  0.95099922
   0.81740256  0.81911440  0.45106013
   0.81669851  0.81967107  0.95099359
   0.31443520  0.18609232  0.05740856
   0.31226619  0.18647007  0.55947065
   0.31444357  0.68603299  0.05743788
   0.31224502  0.68640325  0.55948231
   0.81409868  0.18577288  0.05706516
   0.81352568  0.18566850  0.55775040
   0.81408999  0.68571446  0.05707930
   0.81354623  0.68562230  0.55777081
   0.18208968  0.32195387  0.04564491
   0.18202894  0.32246013  0.54614370
   0.18209947  0.82190756  0.04563526
   0.18202051  0.82241953  0.54613878
   0.68188507  0.32185870  0.04584298
   0.68422984  0.32186209  0.54741815
   0.68190348  0.82177924  0.04579214
   0.68428003  0.82184957  0.54746330
   0.44919816  0.18736133  0.17890278
   0.44873623  0.18686475  0.67843427
   0.44922346  0.68721497  0.17890412
   0.44873921  0.68680620  0.67844402
   0.94955318  0.18638479  0.17787882
   0.94911158  0.18656286  0.67814514
   0.94952922  0.68632227  0.17786465
   0.94910387  0.68652987  0.67814593
   0.44442590  0.31316982  0.31616919
   0.44765773  0.31263991  0.81836108
   0.44437559  0.81304707  0.31622507
   0.44765493  0.81260099  0.81836209
   0.94821485  0.31321309  0.31842218
   0.94802642  0.31312964  0.81845094
   0.94823360  0.81315816  0.31841467
   0.94803151  0.81309720  0.81846082
   0.05176744  0.31305322  0.18137225
   0.05193833  0.31287746  0.68168578
   0.05175518  0.81300784  0.18137419
   0.05192928  0.81284025  0.68168247
   0.55223102  0.31209135  0.18253435
   0.55205377  0.31300907  0.68141436
   0.55221655  0.81199537  0.18252059
   0.55204783  0.81297272  0.68143533
   0.04619566  0.18284536  0.32068725
   0.04624669  0.18287899  0.82051535
   0.04619237  0.68279604  0.32068645
   0.04625075  0.68284207  0.82051519
   0.55017177  0.18375950  0.31748032
   0.54647506  0.18319898  0.82053071
   0.55018947  0.68361690  0.31747083
   0.54648256  0.68315735  0.82053762
   0.18395996  0.44246539  0.18585641
   0.18369934  0.44227882  0.68555983
   0.18394219  0.94246690  0.18585620
   0.18368162  0.94226017  0.68556446
   0.68376489  0.44132840  0.18631521
   0.68326025  0.44365923  0.68494362
   0.68381694  0.94132696  0.18629695
   0.68325112  0.94365387  0.68496234
   0.32289639  0.45175475  0.31464856
   0.32177275  0.44995454  0.81464267
   0.32287745  0.95174363  0.31465215
   0.32176680  0.94993935  0.81463699
   0.82235851  0.44970418  0.31437521
   0.82143233  0.44993939  0.81387873
   0.82240102  0.94967693  0.31440185
   0.82145045  0.94991481  0.81387848
   0.18403767  0.05532956  0.31622667
   0.18467510  0.05512440  0.81587499
   0.18406123  0.55531129  0.31623005
   0.18467192  0.55511371  0.81587566
   0.68288147  0.05286989  0.31701568
   0.68400742  0.05496591  0.81647434
   0.68282484  0.55280807  0.31697770
   0.68401103  0.55494904  0.81648517
   0.31933120  0.04858341  0.18278125
   0.31992677  0.04601639  0.68180651
   0.31937806  0.54853964  0.18278797
   0.31991756  0.54599690  0.68179966
   0.81973719  0.04684365  0.18248024
   0.81957077  0.04741739  0.68246460
   0.81969217  0.54681070  0.18249322
   0.81957241  0.54740163  0.68247067
   0.42917312  0.43408991  0.19964218
   0.42958413  0.43187099  0.70138407
   0.42914253  0.93407413  0.19962939
   0.42959076  0.93186837  0.70139134
   0.93006623  0.43294328  0.20051231
   0.92971473  0.43257693  0.70114734
   0.93007886  0.93292125  0.20050932
   0.92971358  0.93256363  0.70115425
   0.06630257  0.06646909  0.18780966
   0.06592464  0.06666254  0.68811744
   0.06629911  0.56646567  0.18778895
   0.06593219  0.56664996  0.68811079
   0.56489541  0.06438051  0.18649330
   0.56545327  0.06708334  0.68797426
   0.56492550  0.56429184  0.18642300
   0.56546598  0.56706535  0.68795820
   0.06418692  0.43640404  0.30751422
   0.06430756  0.43639846  0.80751501
   0.06418006  0.93640005  0.30750111
   0.06430053  0.93638025  0.80751339
   0.56132873  0.43588804  0.30907374
   0.56456946  0.43591128  0.80725776
   0.56130353  0.93587941  0.30902906
   0.56455615  0.93589431  0.80723881
   0.42966472  0.06807008  0.29739485
   0.42779682  0.06760854  0.79673772
   0.42970461  0.56799333  0.29741092
   0.42779397  0.56759154  0.79674544
   0.92879479  0.06710865  0.29683912
   0.92847894  0.06714844  0.79711780
   0.92878023  0.56708266  0.29684653
   0.92847435  0.56713736  0.79712609
   0.20491180  0.42574495  0.42854006
   0.20391336  0.42779596  0.93061286
   0.20490290  0.92573988  0.42856209
   0.20391805  0.92777401  0.93059799
   0.70493954  0.42697589  0.43129711
   0.70428839  0.42774214  0.93067285
   0.70496577  0.92697261  0.43132149
   0.70429534  0.92772612  0.93064905
   0.18694069  0.06522333  0.06687719
   0.18596753  0.06373301  0.56630944
   0.18691145  0.56520318  0.06689898
   0.18595845  0.56371100  0.56629677
   0.68672427  0.06458191  0.06646523
   0.68592857  0.06445223  0.56523974
   0.68667415  0.56455197  0.06650944
   0.68586370  0.56440998  0.56524911
   0.30742828  0.06519712  0.43939403
   0.30846565  0.06507768  0.93883345
   0.30745315  0.56517057  0.43937957
   0.30850101  0.56504817  0.93883696
   0.80771068  0.06670946  0.43720144
   0.80855600  0.06528820  0.93829613
   0.80771734  0.56663182  0.43713554
   0.80856236  0.56527579  0.93829987
   0.30019227  0.43041163  0.06460043
   0.30120663  0.42959244  0.56334571
   0.30015137  0.93040199  0.06458350
   0.30119334  0.92957481  0.56335219
   0.80033556  0.42972329  0.06468669
   0.80173435  0.43051100  0.56447628
   0.80037733  0.92968822  0.06464715
   0.80173570  0.93051955  0.56451073
   0.43248712  0.19833629  0.43161249
   0.43272271  0.20169368  0.92994923
   0.43245083  0.69823356  0.43164546
   0.43272714  0.70164947  0.92993105
   0.93275162  0.20147198  0.42988505
   0.93287090  0.20163692  0.92974276
   0.93275320  0.70143125  0.42987307
   0.93286994  0.70160414  0.92974160
   0.06531829  0.19399337  0.06977871
   0.06509977  0.19372490  0.56997668
   0.06532109  0.69396773  0.06978628
   0.06510203  0.69369942  0.56997935
   0.56473854  0.19355906  0.07022288
   0.56463009  0.19382810  0.56969358
   0.56475239  0.69345055  0.07021710
   0.56459545  0.69374530  0.56975514
   0.44070919  0.30353714  0.06887455
   0.44074832  0.30271141  0.56789439
   0.44069479  0.80344679  0.06884983
   0.44071821  0.80266520  0.56789533
   0.94061181  0.30322315  0.06798025
   0.94078780  0.30303805  0.56827695
   0.94061583  0.80316700  0.06796785
   0.94078686  0.80299658  0.56827857
   0.06299923  0.30105995  0.42998929
   0.06305286  0.30092109  0.92977243
   0.06300176  0.80101761  0.42999631
   0.06306209  0.80088215  0.92976844
   0.56291448  0.30429059  0.43284702
   0.56284901  0.30096665  0.93001767
   0.56287510  0.80420450  0.43284432
   0.56286352  0.80090873  0.93002654
   0.49774871  0.25051534  0.37418943
   0.49776750  0.75036958  0.37418428
 
 position of ions in cartesian coordinates  (Angst):
   1.34445205  1.41016876  1.36203501
   1.28411851  1.34362657 10.39104582
   1.30766472 10.38618075  1.29934042
   1.24757524 10.31958655 10.32846293
  10.35092654  1.36073270  1.28931409
  10.29370708  1.31136485 10.34734240
  10.31445544 10.33604800  1.22792929
  10.25679191 10.28675204 10.28462832
   7.64966783  7.68185050  1.25957610
   7.60617576  7.60529835 10.33013411
   7.61205791 16.65783818  1.19537243
   7.56917264 16.58116087 10.26788801
  16.66143885  7.64028240  1.22788331
  16.62860299  7.57432853 10.26572633
  16.62549131 16.61572732  1.16509217
  16.59221560 16.55006320 10.20322882
   7.68938591  1.20904067  7.61350924
   7.68216387  1.24076457 16.61717278
   7.65269586 10.18386698  7.54982529
   7.64585333 10.21624899 16.55483888
  16.73983181  1.26289652  7.54829840
  16.69480666  1.20453630 16.57328345
  16.70278939 10.23837215  7.48550379
  16.65790989 10.18023157 16.51065304
   1.36415013  7.61082050  7.72895485
   1.30352895  7.54976000 16.75142404
   1.32743147 16.58649956  7.66647146
   1.26691303 16.52546406 16.68878320
  10.40249235  7.67023833  7.69272821
  10.31870359  7.51377183 16.69406088
  10.36605575 16.64611178  7.63261048
  10.28202703 16.48930437 16.63092262
   5.66993725  5.82486486  5.80972670
   5.72137506  5.71441282 14.84307241
   5.63205974 14.80005429  5.74746144
   5.68467543 14.69013699 14.78049804
  14.79356515  5.73856852  5.76603066
  14.73605862  5.68085909 14.78681993
  14.75742982 14.71351786  5.70356110
  14.69941268 14.65633020 14.72423876
   3.03755032  3.14584664  5.79013997
   2.98954420  3.08302458 14.81561717
   3.00073718 12.12133521  5.72762613
   2.95284551 12.05889881 14.75291331
  12.15045869  3.06248939  5.73482989
  12.00510125  3.04753596 14.76951336
  12.11396599 12.03621604  5.67116374
  11.96850262 12.02306409 14.70705784
   3.12469054  5.71345982  3.01929767
   3.08492280  5.64334795 12.06626455
   3.08775629 14.68918076  2.95648873
   3.04830952 14.61890328 12.00366295
  12.15334486  5.65936244  2.98334225
  12.10169782  5.63317670 12.03574947
  12.11774631 14.63285744  2.91954189
  12.06537227 14.60874712 11.97357767
   5.82441122  3.07893163  3.18859087
   5.77213992  2.97674971 12.25084113
   5.78836490 12.05380315  3.12631887
   5.73571864 11.95234293 12.18822272
  14.85311417  3.01155101  3.12387727
  14.78638390  2.96362479 12.17011653
  14.81635775 11.98641176  3.06118999
  14.74990812 11.93934228 12.10771202
   2.06500553  4.33125448 17.98285242
   2.11302765  4.40068572  8.97187955
   2.02833511 13.30667202 17.92024577
   2.07657092 13.37600969  8.90928727
  11.06562662  4.29209239 17.93863368
  11.15916149  4.36053541  8.96914217
  11.02884991 13.26657479 17.87593104
  11.12294596 13.33551356  8.90672986
   6.75499117  4.48785473 -0.02998772
   6.66145089  4.41407270  9.03773312
   6.71793904 13.46277944 -0.09322542
   6.62438052 13.38917308  8.97511273
  15.75549061  4.44430877 -0.08677375
  15.70862572  4.37108255  8.94874497
  15.71865696 13.41953570 -0.14924884
  15.67249772 13.34631774  8.88632471
   8.95057857  2.14820074  4.31995122
   8.88998565  2.11945502 13.39403159
   8.91464924 11.12238012  4.25704683
   8.85340263 11.09501588 13.33151472
  17.95465606  2.13888395  4.31358517
  17.89517795  2.07678223 13.33900938
  17.91774330 11.11441103  4.25103567
  17.85848250 11.05264501 13.27643067
   8.94011587  6.66040175  4.37500038
   8.89264148  6.55341335 13.45293446
   8.90291760 15.63549213  4.31203325
   8.85605112 15.52918989 13.39036859
  17.94643481  6.58980913  4.36839426
  17.89797952  6.52495726 13.39514552
  17.90996353 15.56552697  4.30591916
  17.86141300 15.50062127 13.33270682
   4.39947996  8.91535925  2.14372442
   4.34912426  8.83181374 11.14955605
   4.36227654 17.89158977  2.08096919
   4.31246572 17.80808058 11.08707442
  13.39892150  8.86341509  2.09499493
  13.35838555  8.82091941 11.09685518
  13.36326423 17.83975490  2.03177669
  13.32180452 17.79733302 11.03440289
   4.47353345  8.92400071  6.66316633
   4.42901338  8.85156951 15.68656543
   4.50955888 -0.05187575  6.72598888
   4.46563441 -0.12465114 15.74913431
  13.49539556  8.86196249  6.61204402
  13.43856362  8.81321990 15.63330053
  13.45984162 17.83848873  6.55047296
  13.47534644 -0.16296663 15.69552242
   4.45748234  2.19289748  0.00347727
   4.37597240  2.13138694  9.03391796
   4.42077895 11.16823806 -0.05905248
   4.33944726 11.10652417  8.97095183
  13.45918674  2.14873329 -0.04827140
  13.39986139  2.10032725  8.96978073
  13.42212369 11.12358609 -0.11013762
  13.36358390 11.07510911  8.90687337
   2.18553485 -0.03725657  4.46695745
   2.13783996 -0.09884991 13.48678240
   2.14899714  8.93906845  4.40428199
   2.10127586  8.87744011 13.42412379
  11.10149517 17.84662496  4.29080338
  11.13924206 -0.12606431 13.43639830
  11.13704381  8.86989233  4.35320883
  11.10242288  8.85021777 13.37375073
   6.69030507  8.92537790  4.37782150
   6.63090506  8.82750676 13.40750765
   6.72648058 -0.05017485  4.44058512
   6.59432617 17.80365550 13.34493117
  15.69335700  8.85883330  4.33048347
  15.63648902  8.80085846 13.35248009
  15.65715396 17.83497427  4.26784690
  15.59997640 17.77706970 13.28983208
  -0.00341973  4.45164435  2.19209007
  -0.05299453  4.38583116 11.22081304
  -0.04027885 13.42691067  2.12964163
  -0.08971481 13.36135440 11.15825633
   9.00329037  4.41519158  2.14801609
   8.94883561  4.34866545 11.17695909
   8.96652277 13.38936440  2.08480273
   8.91199390 13.32419123 11.11475489
   8.85428953  4.34283356 15.69884076
   8.81775892 13.31837634 15.63613964
  17.91083394  4.37042934  6.62757614
  17.85996936  4.30686931 15.64301017
  17.87432194 13.34573990  6.56505381
  17.82345367 13.28235026 15.58045913
   4.43844351  6.62914621  8.91701007
   4.38402369  6.58254671 17.94736764
   4.40156031 15.60498889  8.85471381
   4.34732233 15.55805565 17.88443927
  13.47057722  6.59894301  8.88331060
  13.39013616  6.53853562 17.89623995
  13.43471019 15.57468955  8.82097234
  13.35371574 15.51408719 17.83321533
   0.16683843  0.18025389  0.15258334
   0.11272254  0.11481117  9.17481678
   0.13010735  9.15654612  0.09005826
   0.07588888  9.09112683  9.11206986
   9.16764710  0.14122929  0.08235931
   9.10662516  0.08188188  9.12662134
   9.13147800  9.11734210  0.02116376
   9.07034439  9.05775336  9.06284591
   4.44017728  4.44507466  4.45898299
   4.39852727  4.36335387 13.49458720
   4.40330200 13.41977589  4.39611280
   4.36193666 13.33878572 13.43206793
  13.47359090  4.37496338  4.40904563
  13.40439362  4.33493507 13.44103477
  13.43726560 13.34834476  4.34671379
  13.36781847 13.30999007 13.37840543
   3.23277013  3.22518370  7.99866812
   3.17948008  3.14086189 17.02675058
   3.19601556 12.20024504  7.93604793
   3.14269693 12.11604451 16.96387322
  12.22094118  3.20310914  7.94353785
  12.17310412  3.10049618 16.98069637
  12.18455013 12.17745748  7.87945832
  12.13702170 12.07545175 16.91798332
   5.63070448  5.63386209  8.06001577
   5.59088046  5.61047858 17.09749934
   5.59363510 14.60904268  7.99783403
   5.55381126 14.58578134 17.03470365
  14.65183726  5.61349872  8.01539440
  14.58804651  5.56097761 17.03668101
  14.61554363 14.58896622  7.95313065
  14.55171765 14.53637827 16.97397901
   5.64356468  3.31068370  0.98054908
   5.55314990  3.25472401 10.03997824
   5.60710363 12.28582822  0.91848029
   5.51615932 12.22973832  9.97759462
  14.64269272  3.26854990  0.92348528
  14.58119841  3.20399086  9.95796820
  14.60592601 12.24371376  0.86114399
  14.54495687 12.17937128  9.89573560
   3.25124114  5.76085464  0.76475747
   3.19894736  5.70724408  9.79574744
   3.21480900 14.73623743  0.70198355
   3.16218602 14.68273019  9.73306008
  12.25267327  5.72266944  0.71742229
  12.24362996  5.65972089  9.76765255
  12.21640276 14.69746167  0.65390859
  12.20791728 14.63570049  9.70585907
   8.05816814  3.30841589  3.15891315
   7.99882100  3.23695236 12.17261552
   8.02202133 12.28200009  3.09634863
   7.96226493 12.21211340 12.11019389
  17.06986877  3.25452026  3.08958101
  17.01076324  3.19507479 12.11645614
  17.03283021 12.22961521  3.02673099
  16.97401368 12.17069670 12.05387081
   7.94897415  5.55013466  5.62049505
   7.95588310  5.47747006 14.68182966
   7.91145834 14.52414138  5.55891924
   7.91922247 14.45298522 14.61924858
  17.02211106  5.51388615  5.60981484
  16.96760868  5.44975702 14.63241032
  16.98584051 14.48911329  5.54707973
  16.93108871 14.42538682 14.56998766
   0.89088096  5.59356703  3.22822649
   0.84282762  5.52771884 12.25593547
   0.85405014 14.56896673  3.16566386
   0.80605465 14.50326557 12.19327673
   9.90431216  5.53965302  3.19832695
   9.85005516  5.49364042 12.20006770
   9.86744685 14.51414649  3.13548756
   9.81333575 14.46919942 12.13784676
   0.78582500  3.23897248  5.75891033
   0.73564731  3.17695296 14.77784617
   0.74915647 12.21430121  5.69629794
   0.69911014 12.15250366 14.71524294
   9.86282694  3.21902852  5.64958281
   9.74486557  3.14621220 14.72711796
   9.82654412 12.19268225  5.58682300
   9.70838997 12.12167715 14.66464267
   3.26176794  7.90662654  3.27946734
   3.20600610  7.84069224 12.29621269
   3.22483482 16.88286863  3.21686047
   3.16907487 16.81657179 12.23369573
  12.26342141  7.84970480  3.23696624
  12.20319036  7.82911649 12.23402365
  12.22774787 16.82589126  3.17402715
  12.16641129 16.80523234 12.17175849
   5.75020334  8.04712463  5.58808642
   5.67898680  7.95224801 14.61036698
   5.71324971 17.02313966  5.52554998
   5.64226836 16.92819030 14.54766251
  14.74582455  7.97391872  5.53252382
  14.67806538  7.91562988 14.54567711
  14.70997641 16.94963674  5.47039891
  14.64178051 16.89140105 14.48306926
   3.27818905  0.94025982  5.68034547
   3.23860834  0.87393320 14.69600739
   3.24200120  9.91614342  5.61780188
   3.20193885  9.84995513 14.63341661
  12.26259529  0.85962157  5.64406639
  12.23166392  0.83459487 14.65596813
  12.22497084  9.83473442  5.58079004
  12.19511608  9.81050415 14.59356077
   5.72899607  0.82600098  3.25950427
   5.68889810  0.71735434 12.26422363
   5.69322940  9.80142480  3.19702168
   5.65212137  9.69321965 12.20149890
  14.74159662  0.75830943  3.20330733
  14.68744704  0.70598242 12.22501732
  14.70417378  9.73393328  3.14094584
  14.65086402  9.68191243 12.16252397
   7.67732494  7.73665502  3.50428450
   7.63359987  7.63393062 12.55799807
   7.64016345 16.71258925  3.44145414
   7.59710577 16.61009603 12.49552447
  16.69853539  7.67942940  3.46909591
  16.64105494  7.61015743 12.50268297
  16.66215179 16.65524705  3.40643880
  16.60442142 16.58613161 12.44020495
   1.17006068  1.16491656  3.37377751
   1.11209647  1.10573747 12.40139223
   1.13338782 10.14107185  3.31080003
   1.07562107 10.08172573 12.33866854
  10.15013517  1.09122243  3.29948790
  10.10872132  1.07687745 12.34786219
  10.11407792 10.06585102  3.23562291
  10.07234003 10.05276940 12.28496878
   1.09263170  7.79130453  5.48763403
   1.04369304  7.72855439 14.50968362
   1.05589684 16.76744867  5.42479422
   1.00695489 16.70444195 14.44705295
  10.04616382  7.74558737  5.46518811
  10.05360213  7.68335466 14.45413429
  10.00910205 16.72165369  5.40178104
  10.01675260 16.65926706 14.39119121
   7.70298825  1.15342801  5.31392172
   7.61833600  1.08271963 14.32435943
   7.66709764 10.12825906  5.25161271
   7.58167206 10.05862749 14.26189666
  16.69257818  1.09983441  5.25316113
  16.63574638  1.03789564 14.28026387
  16.65570415 10.07558163  5.19069508
  16.59905068 10.01390993 14.21781075
   3.61553244  7.57452192  7.65843282
   3.54607626  7.54851460 16.71772636
   3.57875712 16.55064263  7.59622720
   3.50955085 16.52433583 16.65485586
  12.62079030  7.55980623  7.65708236
  12.55795872  7.51104690 16.66783555
  12.58464755 16.53595611  7.59491542
  12.52147455 16.48697556 16.60480275
   3.35523814  1.14890444  1.17952555
   3.28676658  1.05965057 10.19161363
   3.31809775 10.12475587  1.11731963
   3.24999289 10.03547139 10.12878420
  12.35655978  1.10099003  1.12125262
  12.29125186  1.03623238 10.12128400
  12.31904171 10.07666436  1.05945457
  12.25347275 10.01169125 10.05886040
   5.48717281  1.09297651  7.88898193
   5.45481037  1.02818574 16.90082284
   5.45101112 10.06871361  7.82611729
   5.41883597 10.00386665 16.83828175
  14.49750265  1.08391409  7.79825863
  14.46160745  0.99555905 16.84015003
  14.46102213 10.05874187  7.73447390
  14.42510950  9.97154909 16.77761394
   5.36842002  7.69694623  1.08118000
   5.33576525  7.61968197 10.08058597
   5.33107278 16.67299206  1.01827536
   5.29891350 16.59557940 10.01810178
  14.37617265  7.64810088  1.03186615
  14.35021726  7.59952553 10.04987531
  14.34031865 16.62368701  0.96854834
  14.31362436 16.57588834  9.98789113
   7.73056140  3.47500168  7.71915930
   7.68361675  3.47282522 16.71074993
   7.69329891 12.44936978  7.65716621
   7.64708851 12.44824713 16.64782231
  16.74040242  3.49502537  7.63662777
  16.69144131  3.43535451 16.65607449
  16.70382211 12.47050930  7.57381207
  16.65481349 12.41097997 16.59345310
   1.15506104  3.46914608  1.22814900
   1.10001289  3.40167637 10.25382393
   1.11849948 12.44489836  1.16568396
   1.06344219 12.37743217 10.19127057
  10.14973641  3.42486906  1.18533526
  10.09670560  3.36713200 10.19780880
  10.11338133 12.39913445  1.12263849
  10.05946849 12.34185409 10.13632886
   7.90802001  5.40845732  1.15987211
   7.85777353  5.33111229 10.16433236
   7.87115686 14.38305322  1.09683422
   7.82062154 14.30649866 10.10175358
  16.91151099  5.36647291  1.09284260
  16.86355183  5.30045884 10.12024855
  16.87497572 14.34167989  1.03002093
  16.82692484 14.27592785 10.05767842
   1.06863197  5.34629217  7.71465298
   1.01851828  5.28118153 16.73279887
   1.03206698 14.32174479  7.65218027
   0.98207477 14.25669603 16.67012619
  10.07170734  5.36747153  7.71488044
  10.01994889  5.24551676 16.68629719
  10.03439158 14.34214290  7.65224197
   9.98360053 14.22068865 16.62385848
   8.90798878  4.41417671  6.66982987
   8.87172535 13.38777291  6.60714866
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  148138
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  148092
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  148084
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  148101

 maximum and minimum number of plane-waves per node :      3732     3665

 maximum number of plane-waves:    148138
 maximum index in each direction: 
   IXMAX=   33   IYMAX=   32   IZMAX=   32
   IXMIN=  -33   IYMIN=  -32   IZMIN=  -33


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0  1509668. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      34628. kBytes
   fftplans  :      12547. kBytes
   grid      :      41628. kBytes
   one-center:        311. kBytes
   wavefun   :    1390554. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0005
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 65   NGY = 65   NGZ = 65
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 274625 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    2882.0000000 magnetization     320.0000000
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges          923 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.098
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0600: real time    0.0611


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    1.1088: real time    1.1527
    SETDIJ:  cpu time    0.0690: real time    0.0729
    TRIAL :  cpu time  983.5755: real time  984.3455
    CORREC:  cpu time    0.0260: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time  985.6822: real time  986.5065

 eigenvalue-minimisations  : 32080
 total energy-change (2. order) : 0.3597494E+05  (-0.1537467E+06)
 number of electron    2882.0000000 magnetization     320.0000000
 augmentation part     2882.0000000 magnetization     320.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -122501.35907506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12269.68377595
  PAW double counting   =    251504.31693145  -257004.48107767
  entropy T*S    EENTRO =        -0.13596599
  eigenvalues    EBANDS =     -3469.50729685
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     35974.93824543 eV

  energy without entropy =    35975.07421142  energy(sigma->0) =    35975.00622843


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


    TRIAL :  cpu time  944.6524: real time  945.9570
    CORREC:  cpu time    0.0290: real time    0.0301
    --------------------------------------------
      LOOP:  cpu time  944.8384: real time  946.1903

 eigenvalue-minimisations  : 30464
 total energy-change (2. order) :-0.3343044E+05  (-0.3126722E+05)
 number of electron    2882.0000000 magnetization     320.0000000
 augmentation part     2882.0000000 magnetization     320.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -122501.35907506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12269.68377595
  PAW double counting   =    251504.31693145  -257004.48107767
  entropy T*S    EENTRO =        -0.12537598
  eigenvalues    EBANDS =    -36899.95811126
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =      2544.49802102 eV

  energy without entropy =     2544.62339701  energy(sigma->0) =     2544.56070902


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


    TRIAL :  cpu time 1032.5340: real time 1033.4902
    CORREC:  cpu time    0.0290: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time 1032.7440: real time 1033.7517

 eigenvalue-minimisations  : 34120
 total energy-change (2. order) :-0.5493434E+04  (-0.5355808E+04)
 number of electron    2882.0000000 magnetization     320.0000000
 augmentation part     2882.0000000 magnetization     320.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -122501.35907506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12269.68377595
  PAW double counting   =    251504.31693145  -257004.48107767
  entropy T*S    EENTRO =        -0.02686774
  eigenvalues    EBANDS =    -42393.49101495
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2948.93637442 eV

  energy without entropy =    -2948.90950667  energy(sigma->0) =    -2948.92294054


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


    TRIAL :  cpu time 1163.0812: real time 1163.6268
    CORREC:  cpu time    0.0300: real time    0.0325
    --------------------------------------------
      LOOP:  cpu time 1163.2832: real time 1163.8671

 eigenvalue-minimisations  : 39512
 total energy-change (2. order) :-0.3803328E+03  (-0.3726487E+03)
 number of electron    2882.0000000 magnetization     320.0000000
 augmentation part     2882.0000000 magnetization     320.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -122501.35907506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12269.68377595
  PAW double counting   =    251504.31693145  -257004.48107767
  entropy T*S    EENTRO =        -0.13837144
  eigenvalues    EBANDS =    -42773.71235395
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -3329.26921711 eV

  energy without entropy =    -3329.13084567  energy(sigma->0) =    -3329.20003139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    TRIAL :  cpu time 1505.4831: real time 1506.2996
    CORREC:  cpu time    0.0310: real time    0.0328
    CHARGE:  cpu time   15.1447: real time   15.1573
    --------------------------------------------
      LOOP:  cpu time 1520.8318: real time 1521.7030

 eigenvalue-minimisations  : 53784
 total energy-change (2. order) :-0.2715755E+02  (-0.2693412E+02)
 number of electron    2882.0000225 magnetization     312.9813353
 augmentation part      843.7388214 magnetization     192.6564172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -122501.35907506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12269.68377595
  PAW double counting   =    251504.31693145  -257004.48107767
  entropy T*S    EENTRO =        -0.16911851
  eigenvalues    EBANDS =    -42800.83915503
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -3356.42676526 eV

  energy without entropy =    -3356.25764675  energy(sigma->0) =    -3356.34220601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0338: real time    1.0422
    SETDIJ:  cpu time    0.0670: real time    0.0669
    TRIAL :  cpu time  490.9654: real time  502.0727
    CORREC:  cpu time  113.0748: real time  123.2926
    CHARGE:  cpu time   28.7076: real time   28.7376
    --------------------------------------------
      LOOP:  cpu time  633.8526: real time  655.2582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2904966E+04  (-0.1207736E+04)
 number of electron    2882.0000223 magnetization     320.1137181
 augmentation part      865.1026306 magnetization     212.7624775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -119990.86594094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12686.14862240
  PAW double counting   =    291138.70633292  -296551.00128135
  entropy T*S    EENTRO =        -0.00881352
  eigenvalues    EBANDS =    -42910.70033414
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =      -451.46076602 eV

  energy without entropy =     -451.45195250  energy(sigma->0) =     -451.45635926


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time    1.6487: real time    1.6629
    SETDIJ:  cpu time    0.1160: real time    0.1174
    TRIAL :  cpu time  561.7456: real time  577.0424
    CORREC:  cpu time  113.8247: real time  119.3601
    CHARGE:  cpu time   14.9927: real time   15.0044
    --------------------------------------------
      LOOP:  cpu time  692.3307: real time  713.2419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433446E+04  (-0.5102154E+03)
 number of electron    2882.0000216 magnetization     320.0401221
 augmentation part      866.3027102 magnetization     222.1356824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -122206.26582591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12646.73041409
  PAW double counting   =    301829.30262634  -308153.35348454
  entropy T*S    EENTRO =        -0.00365074
  eigenvalues    EBANDS =    -41177.73249486
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -1884.90662479 eV

  energy without entropy =    -1884.90297405  energy(sigma->0) =    -1884.90479942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0228: real time    1.0292
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  493.1440: real time  502.0903
    CORREC:  cpu time  449.6646: real time  476.4512
    CHARGE:  cpu time   14.9517: real time   14.9992
    --------------------------------------------
      LOOP:  cpu time  958.8522: real time  994.6900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5054709E+03  (-0.1009859E+02)
 number of electron    2882.0000213 magnetization     318.0000583
 augmentation part      856.2226755 magnetization     219.4978719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -121250.11839010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12433.05097896
  PAW double counting   =    313441.41690168  -320465.55101059
  entropy T*S    EENTRO =        -0.01712188
  eigenvalues    EBANDS =    -41725.59327995
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2390.37749713 eV

  energy without entropy =    -2390.36037524  energy(sigma->0) =    -2390.36893618


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0238: real time    1.0324
    SETDIJ:  cpu time    0.0670: real time    0.0667
    TRIAL :  cpu time  490.2485: real time  501.5845
    CORREC:  cpu time  113.5767: real time  119.2553
    CHARGE:  cpu time   14.9517: real time   14.9689
    --------------------------------------------
      LOOP:  cpu time  619.8708: real time  636.9550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9794116E+02  (-0.4523456E+02)
 number of electron    2882.0000208 magnetization     318.0000076
 augmentation part      853.5530160 magnetization     215.6668310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -121323.19950100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12372.73810080
  PAW double counting   =    317474.30299123  -324237.41817866
  entropy T*S    EENTRO =        -0.04258545
  eigenvalues    EBANDS =    -41951.14590347
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2488.31865939 eV

  energy without entropy =    -2488.27607394  energy(sigma->0) =    -2488.29736666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0118: real time    1.0198
    SETDIJ:  cpu time    0.0670: real time    0.0669
    TRIAL :  cpu time  490.9134: real time  501.9769
    CORREC:  cpu time  108.8964: real time  118.8736
    CHARGE:  cpu time   14.9807: real time   14.9879
    --------------------------------------------
      LOOP:  cpu time  615.8764: real time  636.9805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5163381E+02  (-0.2917997E+02)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      856.7195153 magnetization     211.0664250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -122080.76720553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12392.27071558
  PAW double counting   =    318704.58193302  -325270.29699466
  entropy T*S    EENTRO =        -0.00991593
  eigenvalues    EBANDS =    -41462.11928681
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2539.95247023 eV

  energy without entropy =    -2539.94255431  energy(sigma->0) =    -2539.94751227


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0231
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  494.4058: real time  501.9591
    CORREC:  cpu time  117.6661: real time  118.9029
    CHARGE:  cpu time   14.9057: real time   14.9372
    --------------------------------------------
      LOOP:  cpu time  628.0855: real time  636.9655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3291382E+02  (-0.1287885E+02)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      859.0837481 magnetization     207.8423880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123074.68470342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12429.34103186
  PAW double counting   =    318446.70703118  -324960.04042269
  entropy T*S    EENTRO =        -0.02371458
  eigenvalues    EBANDS =    -40590.60026355
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2572.86628894 eV

  energy without entropy =    -2572.84257436  energy(sigma->0) =    -2572.85443165


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0108: real time    1.0176
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  489.9945: real time  501.8552
    CORREC:  cpu time  113.4098: real time  119.0158
    CHARGE:  cpu time   14.8467: real time   14.8669
    --------------------------------------------
      LOOP:  cpu time  619.3298: real time  636.8813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1272716E+02  (-0.9593709E+01)
 number of electron    2882.0000210 magnetization     318.0000075
 augmentation part      861.0097050 magnetization     204.1319045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123455.30500535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12438.17847583
  PAW double counting   =    317087.54071350  -323595.61825182
  entropy T*S    EENTRO =        -0.02301501
  eigenvalues    EBANDS =    -40236.78662366
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2585.59345248 eV

  energy without entropy =    -2585.57043747  energy(sigma->0) =    -2585.58194498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0288: real time    1.0355
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  491.5833: real time  501.9968
    CORREC:  cpu time  113.4348: real time  119.0051
    CHARGE:  cpu time   14.9167: real time   14.9393
    --------------------------------------------
      LOOP:  cpu time  621.0446: real time  637.1014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9454729E+01  (-0.7011583E+01)
 number of electron    2882.0000212 magnetization     318.0000072
 augmentation part      861.3264146 magnetization     200.3968988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123637.17623075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12435.31471590
  PAW double counting   =    314772.35672085  -321268.84788891
  entropy T*S    EENTRO =        -0.03804484
  eigenvalues    EBANDS =    -40073.09343730
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2595.04818162 eV

  energy without entropy =    -2595.01013677  energy(sigma->0) =    -2595.02915920


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0222
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  490.7104: real time  501.9502
    CORREC:  cpu time  113.5887: real time  119.2729
    CHARGE:  cpu time   14.9177: real time   14.9604
    --------------------------------------------
      LOOP:  cpu time  620.2997: real time  637.3240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6342914E+01  (-0.1170940E+01)
 number of electron    2882.0000212 magnetization     318.0000072
 augmentation part      860.9272009 magnetization     199.7185286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123536.04128530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12418.39961463
  PAW double counting   =    311512.40822998  -317966.79211352
  entropy T*S    EENTRO =        -0.04354993
  eigenvalues    EBANDS =    -40205.74845057
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2601.39109603 eV

  energy without entropy =    -2601.34754610  energy(sigma->0) =    -2601.36932106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    1.0428: real time    1.0495
    SETDIJ:  cpu time    0.0670: real time    0.0666
    TRIAL :  cpu time  583.7813: real time  594.4308
    CORREC:  cpu time  113.3938: real time  119.1221
    CHARGE:  cpu time   14.8327: real time   14.8778
    --------------------------------------------
      LOOP:  cpu time  713.1206: real time  729.5950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275236E+01  (-0.1902063E+01)
 number of electron    2882.0000211 magnetization     318.0000073
 augmentation part      859.6832262 magnetization     199.0369124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123463.55601522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12413.30945089
  PAW double counting   =    310656.94823537  -317093.28444800
  entropy T*S    EENTRO =        -0.05077056
  eigenvalues    EBANDS =    -40292.46095866
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2602.66633194 eV

  energy without entropy =    -2602.61556138  energy(sigma->0) =    -2602.64094666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    1.0238: real time    1.0324
    SETDIJ:  cpu time    0.0650: real time    0.0662
    TRIAL :  cpu time  493.8009: real time  502.0653
    CORREC:  cpu time  113.2408: real time  118.8385
    CHARGE:  cpu time   14.9537: real time   14.9644
    --------------------------------------------
      LOOP:  cpu time  623.0863: real time  637.0202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1929945E+01  (-0.1670897E+01)
 number of electron    2882.0000211 magnetization     318.0000072
 augmentation part      858.6644700 magnetization     198.8833274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123304.44870749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12405.00035957
  PAW double counting   =    309195.25675260  -315593.66424167
  entropy T*S    EENTRO =        -0.04673666
  eigenvalues    EBANDS =    -40483.11062257
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2604.59627651 eV

  energy without entropy =    -2604.54953984  energy(sigma->0) =    -2604.57290817


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    1.0298: real time    1.0385
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  491.4733: real time  502.8735
    CORREC:  cpu time  113.0928: real time  118.7085
    CHARGE:  cpu time   14.9817: real time   15.0025
    --------------------------------------------
      LOOP:  cpu time  620.6746: real time  637.7665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1461862E+01  (-0.6819306E+00)
 number of electron    2882.0000211 magnetization     318.0000072
 augmentation part      858.6037841 magnetization     199.3215130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123226.40617386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12401.10962366
  PAW double counting   =    308188.71111966  -314563.18590690
  entropy T*S    EENTRO =        -0.04963286
  eigenvalues    EBANDS =    -40582.66101829
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2606.05813880 eV

  energy without entropy =    -2606.00850594  energy(sigma->0) =    -2606.03332237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    1.0338: real time    1.0397
    SETDIJ:  cpu time    0.0670: real time    0.0666
    TRIAL :  cpu time  492.1002: real time  502.4559
    CORREC:  cpu time  117.8951: real time  119.1802
    CHARGE:  cpu time   15.0777: real time   15.1101
    --------------------------------------------
      LOOP:  cpu time  626.1788: real time  637.9002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6796395E+00  (-0.4343606E+00)
 number of electron    2882.0000211 magnetization     318.0000073
 augmentation part      858.7950545 magnetization     199.6737136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123305.41222030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12404.67554573
  PAW double counting   =    308116.81106442  -314500.80835162
  entropy T*S    EENTRO =        -0.05615808
  eigenvalues    EBANDS =    -40498.37513731
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2606.73777834 eV

  energy without entropy =    -2606.68162026  energy(sigma->0) =    -2606.70969930


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    1.0138: real time    1.0232
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  490.3185: real time  501.8666
    CORREC:  cpu time  109.1384: real time  119.2066
    CHARGE:  cpu time   14.8957: real time   14.9369
    --------------------------------------------
      LOOP:  cpu time  615.4394: real time  637.1475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4326209E+00  (-0.6394651E+00)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      859.2617094 magnetization     200.4985663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123362.93730942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12407.71885430
  PAW double counting   =    308318.26591865  -314714.00033566
  entropy T*S    EENTRO =        -0.05496829
  eigenvalues    EBANDS =    -40432.58232262
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2607.17039922 eV

  energy without entropy =    -2607.11543093  energy(sigma->0) =    -2607.14291508


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    1.0148: real time    1.0227
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  490.8264: real time  501.8730
    CORREC:  cpu time  113.1018: real time  118.7755
    CHARGE:  cpu time   14.9027: real time   14.9485
    --------------------------------------------
      LOOP:  cpu time  619.9148: real time  636.7296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6395568E+00  (-0.2973204E+00)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      859.2995653 magnetization     200.9126589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123449.62478448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12413.67334911
  PAW double counting   =    308940.00490509  -315361.05890939
  entropy T*S    EENTRO =        -0.05279835
  eigenvalues    EBANDS =    -40327.17050165
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2607.80995601 eV

  energy without entropy =    -2607.75715766  energy(sigma->0) =    -2607.78355684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    1.0238: real time    1.0319
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  490.5034: real time  501.8823
    CORREC:  cpu time  109.0604: real time  119.1763
    CHARGE:  cpu time   15.0047: real time   15.0714
    --------------------------------------------
      LOOP:  cpu time  615.6944: real time  637.2802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2918514E+00  (-0.3629245E+00)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.8521970 magnetization     201.4226169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123445.58132617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12415.20481575
  PAW double counting   =    309192.69034034  -315620.70587783
  entropy T*S    EENTRO =        -0.05591438
  eigenvalues    EBANDS =    -40326.07791477
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.10180743 eV

  energy without entropy =    -2608.04589305  energy(sigma->0) =    -2608.07385024


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0231
    SETDIJ:  cpu time    0.0650: real time    0.0661
    TRIAL :  cpu time  492.2572: real time  502.1765
    CORREC:  cpu time  113.0318: real time  118.6860
    CHARGE:  cpu time   14.9627: real time   14.9844
    --------------------------------------------
      LOOP:  cpu time  621.3355: real time  636.9812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3595239E+00  (-0.1309110E+00)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.5952726 magnetization     201.5988215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123331.52000656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12413.58077866
  PAW double counting   =    309338.01079615  -315760.95560231
  entropy T*S    EENTRO =        -0.05915973
  eigenvalues    EBANDS =    -40443.94233649
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.46133133 eV

  energy without entropy =    -2608.40217160  energy(sigma->0) =    -2608.43175147


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0240
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  490.2505: real time  502.2075
    CORREC:  cpu time  113.4278: real time  119.1108
    CHARGE:  cpu time   14.9087: real time   14.9217
    --------------------------------------------
      LOOP:  cpu time  619.6768: real time  637.3756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329376E+00  (-0.1483147E+00)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.2349180 magnetization     201.7541188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123274.92355266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12412.20975293
  PAW double counting   =    309383.42769901  -315802.46257516
  entropy T*S    EENTRO =        -0.06033799
  eigenvalues    EBANDS =    -40503.20738697
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.59426898 eV

  energy without entropy =    -2608.53393098  energy(sigma->0) =    -2608.56409998


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0243
    SETDIJ:  cpu time    0.0670: real time    0.0668
    TRIAL :  cpu time  492.0632: real time  501.7745
    CORREC:  cpu time  113.3238: real time  119.0803
    CHARGE:  cpu time   14.9227: real time   14.9308
    --------------------------------------------
      LOOP:  cpu time  621.3965: real time  636.9240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1454703E+00  (-0.8965708E-01)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.0440579 magnetization     201.8332650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123215.17384666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.82007993
  PAW double counting   =    309487.81872115  -315901.78871189
  entropy T*S    EENTRO =        -0.06248520
  eigenvalues    EBANDS =    -40565.77659743
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.73973929 eV

  energy without entropy =    -2608.67725409  energy(sigma->0) =    -2608.70849669


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    1.0098: real time    1.0323
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  491.3023: real time  502.2017
    CORREC:  cpu time  109.0044: real time  119.1153
    CHARGE:  cpu time   15.0157: real time   15.0524
    --------------------------------------------
      LOOP:  cpu time  616.4033: real time  637.5202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9188841E-01  (-0.5316981E-01)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.0481827 magnetization     201.8425657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123191.68960629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.57762391
  PAW double counting   =    309593.35709972  -316005.30504376
  entropy T*S    EENTRO =        -0.06403748
  eigenvalues    EBANDS =    -40590.13016969
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.83162770 eV

  energy without entropy =    -2608.76759022  energy(sigma->0) =    -2608.79960896


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    1.0228: real time    1.0304
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  489.0427: real time  502.3119
    CORREC:  cpu time  113.0378: real time  119.2648
    CHARGE:  cpu time   15.1657: real time   15.1948
    --------------------------------------------
      LOOP:  cpu time  618.3470: real time  637.9171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5313810E-01  (-0.6473847E-01)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.1064776 magnetization     201.8291431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123213.61053276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89762347
  PAW double counting   =    309728.74540194  -316142.38539826
  entropy T*S    EENTRO =        -0.06506441
  eigenvalues    EBANDS =    -40566.88877632
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.88476580 eV

  energy without entropy =    -2608.81970139  energy(sigma->0) =    -2608.85223360


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0228
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  493.7289: real time  502.0166
    CORREC:  cpu time  117.8431: real time  119.1071
    CHARGE:  cpu time   14.9097: real time   14.9468
    --------------------------------------------
      LOOP:  cpu time  627.5766: real time  637.2079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6476056E-01  (-0.2105767E-01)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.1175674 magnetization     201.8022860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123258.72959272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.94412015
  PAW double counting   =    309919.50186126  -316336.08366209
  entropy T*S    EENTRO =        -0.06468179
  eigenvalues    EBANDS =    -40519.93814217
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.94952636 eV

  energy without entropy =    -2608.88484457  energy(sigma->0) =    -2608.91718547


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0238
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  491.5493: real time  501.3750
    CORREC:  cpu time  118.8159: real time  120.0968
    CHARGE:  cpu time   14.9687: real time   14.9778
    --------------------------------------------
      LOOP:  cpu time  626.4188: real time  637.5857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2077146E-01  (-0.3748844E-01)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.1017736 magnetization     201.7146085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123274.26946464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.52740902
  PAW double counting   =    309952.66105634  -316369.05287005
  entropy T*S    EENTRO =        -0.06502592
  eigenvalues    EBANDS =    -40505.19270031
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.97029783 eV

  energy without entropy =    -2608.90527191  energy(sigma->0) =    -2608.93778487


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0256
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  591.9950: real time  600.9245
    CORREC:  cpu time  113.6217: real time  119.1699
    CHARGE:  cpu time   15.0277: real time   15.0394
    --------------------------------------------
      LOOP:  cpu time  721.7323: real time  736.2764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3753808E-01  (-0.1676691E-01)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.0755262 magnetization     201.6614528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123295.49799390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.69180432
  PAW double counting   =    309942.93507133  -316356.56240524
  entropy T*S    EENTRO =        -0.06541054
  eigenvalues    EBANDS =    -40487.93024011
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.00783591 eV

  energy without entropy =    -2608.94242536  energy(sigma->0) =    -2608.97513064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time    1.0248: real time    1.0344
    SETDIJ:  cpu time    0.0660: real time    0.0670
    TRIAL :  cpu time  491.4313: real time  502.6749
    CORREC:  cpu time  113.7207: real time  119.2992
    CHARGE:  cpu time   14.9447: real time   14.9532
    --------------------------------------------
      LOOP:  cpu time  621.1906: real time  638.0852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1684292E-01  (-0.1401535E-01)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.0336601 magnetization     201.6017767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123299.57403834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12412.00729693
  PAW double counting   =    309911.40639640  -316323.15394715
  entropy T*S    EENTRO =        -0.06446383
  eigenvalues    EBANDS =    -40486.06592972
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.02467882 eV

  energy without entropy =    -2608.96021500  energy(sigma->0) =    -2608.99244691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time    1.0148: real time    1.0223
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  497.3394: real time  502.4693
    CORREC:  cpu time  117.8931: real time  119.1413
    CHARGE:  cpu time   14.9367: real time   14.9718
    --------------------------------------------
      LOOP:  cpu time  631.2540: real time  637.7251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404321E-01  (-0.1456578E-01)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9912277 magnetization     201.5354342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123295.98336475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.85104251
  PAW double counting   =    309857.37596031  -316267.25827185
  entropy T*S    EENTRO =        -0.06374978
  eigenvalues    EBANDS =    -40491.38057802
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.03872204 eV

  energy without entropy =    -2608.97497226  energy(sigma->0) =    -2609.00684715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time    1.1668: real time    1.1952
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  491.9842: real time  502.3872
    CORREC:  cpu time  113.7377: real time  119.4107
    CHARGE:  cpu time   15.0177: real time   15.0773
    --------------------------------------------
      LOOP:  cpu time  621.9874: real time  638.1858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456573E-01  (-0.5718566E-02)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9864483 magnetization     201.5127693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123290.23895240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.45073885
  PAW double counting   =    309800.44517768  -316208.81689374
  entropy T*S    EENTRO =        -0.06401369
  eigenvalues    EBANDS =    -40498.25056198
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.05328777 eV

  energy without entropy =    -2608.98927408  energy(sigma->0) =    -2609.02128092


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time    1.0138: real time    1.0226
    SETDIJ:  cpu time    0.0670: real time    0.0669
    TRIAL :  cpu time  489.3796: real time  501.6782
    CORREC:  cpu time  110.0223: real time  119.4546
    CHARGE:  cpu time   15.0417: real time   15.0889
    --------------------------------------------
      LOOP:  cpu time  615.5254: real time  637.3540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5726987E-02  (-0.8516133E-02)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9983507 magnetization     201.4891617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123289.45530643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25670109
  PAW double counting   =    309792.32910613  -316200.73247552
  entropy T*S    EENTRO =        -0.06409878
  eigenvalues    EBANDS =    -40498.81397994
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.05901475 eV

  energy without entropy =    -2608.99491597  energy(sigma->0) =    -2609.02696536


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time    1.0138: real time    1.0221
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  493.9909: real time  501.8516
    CORREC:  cpu time  113.6357: real time  119.2127
    CHARGE:  cpu time   14.9107: real time   14.9454
    --------------------------------------------
      LOOP:  cpu time  623.6222: real time  637.1532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8504099E-02  (-0.3174692E-02)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.0029462 magnetization     201.4853868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123291.63801928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.02498060
  PAW double counting   =    309804.78196356  -316214.02485825
  entropy T*S    EENTRO =        -0.06374465
  eigenvalues    EBANDS =    -40495.56844030
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.06751885 eV

  energy without entropy =    -2609.00377420  energy(sigma->0) =    -2609.03564652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time    1.0258: real time    1.0335
    SETDIJ:  cpu time    0.0660: real time    0.0669
    TRIAL :  cpu time  489.8585: real time  501.8224
    CORREC:  cpu time  113.5507: real time  119.2195
    CHARGE:  cpu time   14.9177: real time   14.9854
    --------------------------------------------
      LOOP:  cpu time  619.4218: real time  637.1801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3151252E-02  (-0.5010201E-02)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.0041402 magnetization     201.4888544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123292.79582190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.02893835
  PAW double counting   =    309810.84586731  -316220.22038702
  entropy T*S    EENTRO =        -0.06322846
  eigenvalues    EBANDS =    -40494.28647579
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.07067010 eV

  energy without entropy =    -2609.00744164  energy(sigma->0) =    -2609.03905587


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0247
    SETDIJ:  cpu time    0.0670: real time    0.0665
    TRIAL :  cpu time  490.1655: real time  501.5353
    CORREC:  cpu time  113.3678: real time  118.9431
    CHARGE:  cpu time   14.9787: real time   15.0026
    --------------------------------------------
      LOOP:  cpu time  619.6008: real time  636.6289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5032683E-02  (-0.1764020E-02)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      858.0012453 magnetization     201.4919108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123294.17838480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.23886625
  PAW double counting   =    309814.70119384  -316223.55722669
  entropy T*S    EENTRO =        -0.06320932
  eigenvalues    EBANDS =    -40493.63787653
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.07570279 eV

  energy without entropy =    -2609.01249347  energy(sigma->0) =    -2609.04409813


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0263
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  495.2877: real time  501.8890
    CORREC:  cpu time  113.5967: real time  119.2715
    CHARGE:  cpu time   15.0057: real time   15.0485
    --------------------------------------------
      LOOP:  cpu time  624.9760: real time  637.3466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1763884E-02  (-0.2310316E-02)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9911559 magnetization     201.4971291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123294.32320422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.33219963
  PAW double counting   =    309813.20889329  -316221.72152794
  entropy T*S    EENTRO =        -0.06316014
  eigenvalues    EBANDS =    -40493.93157171
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.07746667 eV

  energy without entropy =    -2609.01430653  energy(sigma->0) =    -2609.04588660


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0241
    SETDIJ:  cpu time    0.0660: real time    0.0660
    TRIAL :  cpu time  494.5368: real time  502.1462
    CORREC:  cpu time  118.1520: real time  119.4383
    CHARGE:  cpu time   14.9987: real time   15.0379
    --------------------------------------------
      LOOP:  cpu time  628.7734: real time  637.7575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2293450E-02  (-0.2003099E-02)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9812077 magnetization     201.5039860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123293.44203882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.31832258
  PAW double counting   =    309806.50156738  -316214.77975738
  entropy T*S    EENTRO =        -0.06344615
  eigenvalues    EBANDS =    -40495.03564735
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.07976012 eV

  energy without entropy =    -2609.01631397  energy(sigma->0) =    -2609.04803704


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time    1.0448: real time    1.0527
    SETDIJ:  cpu time    0.0670: real time    0.0665
    TRIAL :  cpu time  494.6958: real time  502.0667
    CORREC:  cpu time  117.9921: real time  119.2866
    CHARGE:  cpu time   14.9597: real time   14.9747
    --------------------------------------------
      LOOP:  cpu time  628.7774: real time  637.5119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2003597E-02  (-0.1335919E-02)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9771216 magnetization     201.5123616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123292.46707508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.30520853
  PAW double counting   =    309801.09375960  -316209.19461802
  entropy T*S    EENTRO =        -0.06306633
  eigenvalues    EBANDS =    -40496.17654619
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08176372 eV

  energy without entropy =    -2609.01869738  energy(sigma->0) =    -2609.05023055


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time    1.0438: real time    1.0581
    SETDIJ:  cpu time    0.1040: real time    0.1041
    TRIAL :  cpu time  490.6374: real time  501.9337
    CORREC:  cpu time  118.2530: real time  119.5433
    CHARGE:  cpu time   15.0497: real time   15.0603
    --------------------------------------------
      LOOP:  cpu time  625.0990: real time  637.7585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1321805E-02  (-0.3973606E-03)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9766073 magnetization     201.5164694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123292.06467878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.29858108
  PAW double counting   =    309802.55516308  -316210.75371624
  entropy T*S    EENTRO =        -0.06303372
  eigenvalues    EBANDS =    -40496.47632192
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08308552 eV

  energy without entropy =    -2609.02005180  energy(sigma->0) =    -2609.05156866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time    1.0148: real time    1.0218
    SETDIJ:  cpu time    0.0660: real time    0.0669
    TRIAL :  cpu time  490.6634: real time  501.7352
    CORREC:  cpu time  118.1580: real time  119.4601
    CHARGE:  cpu time   15.0757: real time   15.0836
    --------------------------------------------
      LOOP:  cpu time  624.9890: real time  637.4150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3973450E-03  (-0.5231517E-03)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9753270 magnetization     201.5234739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123291.76012058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.29157744
  PAW double counting   =    309805.15141719  -316213.46463159
  entropy T*S    EENTRO =        -0.06360345
  eigenvalues    EBANDS =    -40496.65964521
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08348287 eV

  energy without entropy =    -2609.01987942  energy(sigma->0) =    -2609.05168114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time    1.0088: real time    1.0168
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  496.2116: real time  502.2774
    CORREC:  cpu time  113.9197: real time  119.5352
    CHARGE:  cpu time   14.9627: real time   14.9819
    --------------------------------------------
      LOOP:  cpu time  626.1738: real time  637.9243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5233574E-03  (-0.3749451E-03)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9729970 magnetization     201.5285252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123290.67238215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.26843875
  PAW double counting   =    309809.75376448  -316218.25962082
  entropy T*S    EENTRO =        -0.06487439
  eigenvalues    EBANDS =    -40497.53155663
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08400623 eV

  energy without entropy =    -2609.01913184  energy(sigma->0) =    -2609.05156903


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time    1.0118: real time    1.0231
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  491.2153: real time  502.4369
    CORREC:  cpu time  118.1450: real time  119.4344
    CHARGE:  cpu time   15.0097: real time   15.0341
    --------------------------------------------
      LOOP:  cpu time  625.4499: real time  638.0350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4319602E-03  (-0.8156932E-03)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9723231 magnetization     201.5279745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123289.44415626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.24402725
  PAW double counting   =    309811.29294005  -316219.87871265
  entropy T*S    EENTRO =        -0.06461639
  eigenvalues    EBANDS =    -40498.65461580
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08443819 eV

  energy without entropy =    -2609.01982179  energy(sigma->0) =    -2609.05212999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0253
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  490.8934: real time  502.2833
    CORREC:  cpu time  109.5214: real time  119.5633
    CHARGE:  cpu time   14.9327: real time   14.9512
    --------------------------------------------
      LOOP:  cpu time  616.4453: real time  637.9366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8142049E-03  (-0.2835776E-03)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9724097 magnetization     201.5271143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123289.35810683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.24311229
  PAW double counting   =    309809.19315446  -316217.71638989
  entropy T*S    EENTRO =        -0.06476784
  eigenvalues    EBANDS =    -40498.80335962
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08525239 eV

  energy without entropy =    -2609.02048455  energy(sigma->0) =    -2609.05286847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time    1.0218: real time    1.0285
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  491.2003: real time  501.9928
    CORREC:  cpu time  113.9287: real time  119.6092
    CHARGE:  cpu time   15.1107: real time   15.1667
    --------------------------------------------
      LOOP:  cpu time  621.3385: real time  637.9090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2831597E-03  (-0.7421252E-03)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9754601 magnetization     201.5232770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123289.35382870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.24455368
  PAW double counting   =    309807.17116114  -316215.64680791
  entropy T*S    EENTRO =        -0.06672446
  eigenvalues    EBANDS =    -40498.85679953
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08553555 eV

  energy without entropy =    -2609.01881109  energy(sigma->0) =    -2609.05217332


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0237
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  589.5954: real time  601.3677
    CORREC:  cpu time  113.7047: real time  119.2686
    CHARGE:  cpu time   14.9697: real time   14.9782
    --------------------------------------------
      LOOP:  cpu time  719.3616: real time  736.7560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5635319E-03  (-0.4821093E-03)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9767009 magnetization     201.5228470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123289.63773789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25553815
  PAW double counting   =    309802.06739771  -316210.46551113
  entropy T*S    EENTRO =        -0.06644369
  eigenvalues    EBANDS =    -40498.66001507
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08609908 eV

  energy without entropy =    -2609.01965539  energy(sigma->0) =    -2609.05287724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time    1.0328: real time    1.0399
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  490.3425: real time  502.1189
    CORREC:  cpu time  114.1286: real time  119.7879
    CHARGE:  cpu time   14.9637: real time   15.0042
    --------------------------------------------
      LOOP:  cpu time  620.5357: real time  638.0635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4809091E-03  (-0.2283191E-03)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9779947 magnetization     201.5220108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123289.87093171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25671529
  PAW double counting   =    309803.77622510  -316212.22964944
  entropy T*S    EENTRO =        -0.06661958
  eigenvalues    EBANDS =    -40498.37344914
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08657999 eV

  energy without entropy =    -2609.01996041  energy(sigma->0) =    -2609.05327020


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time    1.0298: real time    1.0364
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  495.5377: real time  501.9520
    CORREC:  cpu time  109.4654: real time  119.5645
    CHARGE:  cpu time   15.0797: real time   15.0993
    --------------------------------------------
      LOOP:  cpu time  621.1836: real time  637.7682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2283300E-03  (-0.1523415E-03)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9785137 magnetization     201.5208007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123290.00730238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25674192
  PAW double counting   =    309805.51083347  -316214.02077647
  entropy T*S    EENTRO =        -0.06698121
  eigenvalues    EBANDS =    -40498.18063888
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08680832 eV

  energy without entropy =    -2609.01982711  energy(sigma->0) =    -2609.05331772


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0259
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  488.7247: real time  502.0959
    CORREC:  cpu time  114.0827: real time  119.6519
    CHARGE:  cpu time   15.1587: real time   15.1717
    --------------------------------------------
      LOOP:  cpu time  619.0909: real time  638.0660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1522829E-03  (-0.1356474E-03)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9775938 magnetization     201.5189832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123289.98954787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25323158
  PAW double counting   =    309806.27844042  -316214.80819952
  entropy T*S    EENTRO =        -0.06754572
  eigenvalues    EBANDS =    -40498.17485761
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08696060 eV

  energy without entropy =    -2609.01941488  energy(sigma->0) =    -2609.05318774


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0267
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  490.5034: real time  501.9242
    CORREC:  cpu time  114.0517: real time  119.6821
    CHARGE:  cpu time   15.0017: real time   15.0330
    --------------------------------------------
      LOOP:  cpu time  620.6446: real time  637.7817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1325085E-03  (-0.3133520E-03)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9752614 magnetization     201.5145680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123289.65689405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.24246443
  PAW double counting   =    309805.07708208  -316213.55303021
  entropy T*S    EENTRO =        -0.06879210
  eigenvalues    EBANDS =    -40498.55012324
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08709311 eV

  energy without entropy =    -2609.01830101  energy(sigma->0) =    -2609.05269706


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time    1.0288: real time    1.0353
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  496.0346: real time  502.9744
    CORREC:  cpu time  113.7007: real time  119.3572
    CHARGE:  cpu time   15.0077: real time   15.0651
    --------------------------------------------
      LOOP:  cpu time  625.8399: real time  638.5459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3035271E-03  (-0.8341356E-04)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9757543 magnetization     201.5137974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123288.87536580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.21610875
  PAW double counting   =    309801.18346084  -316209.49918659
  entropy T*S    EENTRO =        -0.06899106
  eigenvalues    EBANDS =    -40499.46457535
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08739664 eV

  energy without entropy =    -2609.01840558  energy(sigma->0) =    -2609.05290111


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0288
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  495.2607: real time  502.8395
    CORREC:  cpu time  118.3910: real time  119.6790
    EDDIAG:  cpu time   90.7192: real time   92.2874
    CHARGE:  cpu time   15.0897: real time   15.0983
    --------------------------------------------
      LOOP:  cpu time  720.5525: real time  731.0461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7926777E-04  (-0.3794625E-04)
 number of electron    2882.0000212 magnetization     318.0000073
 augmentation part      857.9778365 magnetization     201.5141427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.30071311
  Ewald energy   TEWEN  =   -170668.57001107
  -Hartree energ DENC   =   -123288.91978071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.21495629
  PAW double counting   =    309800.84013800  -316209.14603792
  entropy T*S    EENTRO =        -0.06902110
  eigenvalues    EBANDS =    -40499.42871410
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08747591 eV

  energy without entropy =    -2609.01845481  energy(sigma->0) =    -2609.05296536


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.4653


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6904       2 -43.6620       3 -43.6878       4 -43.6613       5 -43.7096
       6 -43.7594       7 -43.7010       8 -43.7542       9 -46.0132      10 -46.0352
      11 -46.0189      12 -46.0364      13 -45.9486      14 -45.9184      15 -45.9489
      16 -45.9198      17 -46.0737      18 -45.8510      19 -46.0680      20 -45.8511
      21 -45.8543      22 -45.8304      23 -45.8525      24 -45.8289      25 -45.9110
      26 -45.8631      27 -45.9127      28 -45.8642      29 -46.0392      30 -45.8640
      31 -46.0486      32 -45.8655      33 -45.8979      34 -45.6720      35 -45.8994
      36 -45.6728      37 -45.6722      38 -45.6324      39 -45.6759      40 -45.6336
      41 -45.5856      42 -45.5394      43 -45.5838      44 -45.5378      45 -45.6897
      46 -45.5589      47 -45.6843      48 -45.5574      49 -45.6273      50 -45.6273
      51 -45.6293      52 -45.6288      53 -45.6686      54 -45.6391      55 -45.6776
      56 -45.6403      57 -45.6819      58 -45.6305      59 -45.6805      60 -45.6291
      61 -45.5792      62 -45.5941      63 -45.5757      64 -45.5920      65 -82.4212
      66 -82.3932      67 -82.4213      68 -82.3934      69 -82.4289      70 -82.4584
      71 -82.4303      72 -82.4618      73 -82.3999      74 -82.4749      75 -82.4002
      76 -82.4744      77 -82.3493      78 -82.3496      79 -82.3493      80 -82.3500
      81 -82.4590      82 -82.3936      83 -82.4605      84 -82.3937      85 -82.3700
      86 -82.3521      87 -82.3703      88 -82.3524      89 -82.3967      90 -82.3933
      91 -82.3980      92 -82.3931      93 -82.3738      94 -82.3593      95 -82.3744
      96 -82.3597      97 -82.4030      98 -82.3537      99 -82.4034     100 -82.3549
     101 -82.3071     102 -82.3346     103 -82.3069     104 -82.3332     105 -82.3953
     106 -82.3659     107 -82.3962     108 -82.3664     109 -82.3191     110 -82.3480
     111 -82.3187     112 -82.3485     113 -82.3917     114 -82.3026     115 -82.3918
     116 -82.3014     117 -82.3542     118 -82.2997     119 -82.3550     120 -82.3034
     121 -82.3758     122 -82.3508     123 -82.3759     124 -82.3502     125 -82.2325
     126 -82.3526     127 -82.2324     128 -82.3544     129 -76.4686     130 -76.3673
     131 -76.4701     132 -76.3680     133 -76.3330     134 -76.3288     135 -76.3340
     136 -76.3298     137 -76.4306     138 -76.4145     139 -76.4307     140 -76.4146
     141 -76.4994     142 -76.5150     143 -76.5019     144 -76.5146     145 -76.3665
     146 -76.3669     147 -76.3577     148 -76.3382     149 -76.3577     150 -76.3383
     151 -76.4380     152 -76.3767     153 -76.4385     154 -76.3767     155 -76.3818
     156 -76.3504     157 -76.3822     158 -76.3512     159 -71.2601     160 -71.2539
     161 -71.2598     162 -71.2535     163 -71.2997     164 -71.4344     165 -71.2975
     166 -71.4311     167 -71.3019     168 -71.2088     169 -71.3013     170 -71.2087
     171 -71.2566     172 -71.2021     173 -71.2578     174 -71.2024     175 -72.3843
     176 -72.3906     177 -72.3843     178 -72.3903     179 -72.4504     180 -72.3794
     181 -72.4494     182 -72.3800     183 -72.4578     184 -72.3306     185 -72.4575
     186 -72.3320     187 -72.3034     188 -72.2892     189 -72.3037     190 -72.2891
     191 -72.3803     192 -72.4243     193 -72.3799     194 -72.4232     195 -72.3481
     196 -72.3439     197 -72.3483     198 -72.3438     199 -72.3620     200 -72.3572
     201 -72.3622     202 -72.3579     203 -72.3540     204 -72.4512     205 -72.3550
     206 -72.4500     207 -72.4341     208 -72.3094     209 -72.4357     210 -72.3095
     211 -72.2774     212 -72.2578     213 -72.2781     214 -72.2587     215 -73.0694
     216 -72.2862     217 -73.0650     218 -72.2865     219 -72.2636     220 -72.2546
     221 -72.2643     222 -72.2547     223 -72.2785     224 -72.2637     225 -72.2790
     226 -72.2637     227 -72.3943     228 -72.3087     229 -72.3926     230 -72.3093
     231 -72.3080     232 -72.2982     233 -72.3082     234 -72.2987     235 -73.0622
     236 -72.3298     237 -73.0633     238 -72.3299     239 -72.3897     240 -72.3454
     241 -72.3903     242 -72.3455     243 -72.3379     244 -72.3511     245 -72.3357
     246 -72.3510     247 -72.4102     248 -72.3056     249 -72.4078     250 -72.3059
     251 -72.3096     252 -72.2855     253 -72.3085     254 -72.2856     255 -72.4187
     256 -72.3712     257 -72.4184     258 -72.3710     259 -72.4039     260 -72.3687
     261 -72.4067     262 -72.3687     263 -72.3713     264 -72.3267     265 -72.3726
     266 -72.3267     267 -72.3079     268 -72.2981     269 -72.3095     270 -72.2977
     271 -72.4334     272 -72.3338     273 -72.4307     274 -72.3340     275 -72.2839
     276 -72.2753     277 -72.2838     278 -72.2748     279 -72.3968     280 -72.3772
     281 -72.3965     282 -72.3772     283 -72.4737     284 -72.4196     285 -72.4765
     286 -72.4198     287 -72.3500     288 -72.3294     289 -72.3506     290 -72.3296
     291 -72.4255     292 -72.3576     293 -72.4215     294 -72.3577     295 -72.4706
     296 -72.3263     297 -72.4714     298 -72.3265     299 -72.2817     300 -72.2762
     301 -72.2827     302 -72.2765     303 -72.4147     304 -72.3357     305 -72.4149
     306 -72.3356     307 -72.3712     308 -72.3192     309 -72.3712     310 -72.3190
     311 -72.4162     312 -72.4012     313 -72.4155     314 -72.4008     315 -72.3791
     316 -72.4023     317 -72.3806     318 -72.4013     319 -72.4201     320 -72.3586
     321 -72.4200     322 -72.3582     323 -72.3530     324 -72.3344     325 -72.3538
     326 -72.3346     327 -72.3104     328 -72.3134     329 -72.3107     330 -72.3141
     331 -72.2494     332 -72.2733     333 -72.2486     334 -72.2735     335 -73.0707
     336 -72.3151     337 -73.0681     338 -72.3159     339 -72.2795     340 -72.2746
     341 -72.2804     342 -72.2743     343 -72.4001     344 -72.3870     345 -72.4001
     346 -72.3876     347 -72.4253     348 -72.5404     349 -72.4276     350 -72.5373
     351 -72.3008     352 -72.4226     353 -72.3008     354 -72.4218     355 -72.2429
     356 -72.2434     357 -72.2427     358 -72.2444     359 -72.2940     360 -72.2913
     361 -72.2945     362 -72.2916     363 -73.0499     364 -72.3054     365 -73.0494
     366 -72.3064     367 -79.0472     368 -79.0480
 
 
 
 E-fermi :   2.8594     XC(G=0):  -8.9776     alpha+bet : -9.3139


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0514      1.00000
      2     -55.0510      1.00000
      3     -54.1915      1.00000
      4     -54.1915      1.00000
      5     -54.1898      1.00000
      6     -54.1869      1.00000
      7     -54.1656      1.00000
      8     -54.1642      1.00000
      9     -54.1616      1.00000
     10     -54.1601      1.00000
     11     -54.1567      1.00000
     12     -54.1565      1.00000
     13     -54.1564      1.00000
     14     -54.1559      1.00000
     15     -54.1485      1.00000
     16     -54.1471      1.00000
     17     -54.1385      1.00000
     18     -54.1381      1.00000
     19     -54.1374      1.00000
     20     -54.1360      1.00000
     21     -54.1347      1.00000
     22     -54.1347      1.00000
     23     -54.1344      1.00000
     24     -54.1342      1.00000
     25     -54.1279      1.00000
     26     -54.1278      1.00000
     27     -54.1270      1.00000
     28     -54.1258      1.00000
     29     -54.1238      1.00000
     30     -54.1237      1.00000
     31     -54.1221      1.00000
     32     -54.1209      1.00000
     33     -54.1207      1.00000
     34     -54.1182      1.00000
     35     -54.1176      1.00000
     36     -54.1175      1.00000
     37     -54.1156      1.00000
     38     -54.1148      1.00000
     39     -54.1137      1.00000
     40     -54.1134      1.00000
     41     -54.1111      1.00000
     42     -54.1109      1.00000
     43     -54.1095      1.00000
     44     -54.1089      1.00000
     45     -54.1068      1.00000
     46     -54.1067      1.00000
     47     -54.1018      1.00000
     48     -54.1010      1.00000
     49     -54.0998      1.00000
     50     -54.0998      1.00000
     51     -54.0951      1.00000
     52     -54.0949      1.00000
     53     -54.0948      1.00000
     54     -54.0942      1.00000
     55     -54.0931      1.00000
     56     -54.0927      1.00000
     57     -54.0926      1.00000
     58     -54.0925      1.00000
     59     -54.0923      1.00000
     60     -54.0921      1.00000
     61     -54.0906      1.00000
     62     -54.0905      1.00000
     63     -54.0903      1.00000
     64     -54.0898      1.00000
     65     -54.0871      1.00000
     66     -54.0865      1.00000
     67     -54.0864      1.00000
     68     -54.0862      1.00000
     69     -54.0861      1.00000
     70     -54.0859      1.00000
     71     -54.0858      1.00000
     72     -54.0851      1.00000
     73     -54.0823      1.00000
     74     -54.0810      1.00000
     75     -54.0807      1.00000
     76     -54.0806      1.00000
     77     -54.0806      1.00000
     78     -54.0805      1.00000
     79     -54.0793      1.00000
     80     -54.0792      1.00000
     81     -54.0746      1.00000
     82     -54.0746      1.00000
     83     -54.0742      1.00000
     84     -54.0735      1.00000
     85     -54.0732      1.00000
     86     -54.0729      1.00000
     87     -54.0725      1.00000
     88     -54.0724      1.00000
     89     -54.0722      1.00000
     90     -54.0719      1.00000
     91     -54.0718      1.00000
     92     -54.0718      1.00000
     93     -54.0706      1.00000
     94     -54.0706      1.00000
     95     -54.0690      1.00000
     96     -54.0688      1.00000
     97     -54.0655      1.00000
     98     -54.0654      1.00000
     99     -54.0631      1.00000
    100     -54.0616      1.00000
    101     -54.0615      1.00000
    102     -54.0606      1.00000
    103     -54.0606      1.00000
    104     -54.0601      1.00000
    105     -54.0590      1.00000
    106     -54.0586      1.00000
    107     -54.0569      1.00000
    108     -54.0568      1.00000
    109     -54.0544      1.00000
    110     -54.0534      1.00000
    111     -54.0531      1.00000
    112     -54.0530      1.00000
    113     -54.0511      1.00000
    114     -54.0508      1.00000
    115     -54.0505      1.00000
    116     -54.0502      1.00000
    117     -54.0499      1.00000
    118     -54.0496      1.00000
    119     -54.0495      1.00000
    120     -54.0492      1.00000
    121     -54.0488      1.00000
    122     -54.0481      1.00000
    123     -54.0474      1.00000
    124     -54.0460      1.00000
    125     -54.0453      1.00000
    126     -54.0451      1.00000
    127     -54.0430      1.00000
    128     -54.0423      1.00000
    129     -54.0420      1.00000
    130     -54.0418      1.00000
    131     -54.0406      1.00000
    132     -54.0399      1.00000
    133     -54.0369      1.00000
    134     -54.0369      1.00000
    135     -54.0366      1.00000
    136     -54.0365      1.00000
    137     -54.0362      1.00000
    138     -54.0361      1.00000
    139     -54.0359      1.00000
    140     -54.0358      1.00000
    141     -54.0305      1.00000
    142     -54.0288      1.00000
    143     -54.0281      1.00000
    144     -54.0267      1.00000
    145     -54.0258      1.00000
    146     -54.0253      1.00000
    147     -54.0251      1.00000
    148     -54.0242      1.00000
    149     -54.0237      1.00000
    150     -54.0237      1.00000
    151     -54.0232      1.00000
    152     -54.0229      1.00000
    153     -54.0193      1.00000
    154     -54.0187      1.00000
    155     -54.0184      1.00000
    156     -54.0180      1.00000
    157     -54.0118      1.00000
    158     -54.0108      1.00000
    159     -54.0098      1.00000
    160     -54.0088      1.00000
    161     -54.0073      1.00000
    162     -54.0069      1.00000
    163     -54.0026      1.00000
    164     -54.0023      1.00000
    165     -54.0012      1.00000
    166     -54.0007      1.00000
    167     -53.9928      1.00000
    168     -53.9903      1.00000
    169     -53.9888      1.00000
    170     -53.9888      1.00000
    171     -53.9872      1.00000
    172     -53.9869      1.00000
    173     -53.9866      1.00000
    174     -53.9864      1.00000
    175     -53.9848      1.00000
    176     -53.9835      1.00000
    177     -53.9832      1.00000
    178     -53.9828      1.00000
    179     -53.9811      1.00000
    180     -53.9803      1.00000
    181     -53.9784      1.00000
    182     -53.9781      1.00000
    183     -53.9702      1.00000
    184     -53.9687      1.00000
    185     -53.9685      1.00000
    186     -53.9683      1.00000
    187     -53.9682      1.00000
    188     -53.9676      1.00000
    189     -53.9543      1.00000
    190     -53.9509      1.00000
    191     -53.9183      1.00000
    192     -53.9183      1.00000
    193     -53.8311      1.00000
    194     -53.8304      1.00000
    195     -38.6998      1.00000
    196     -38.6948      1.00000
    197     -38.6947      1.00000
    198     -38.6895      1.00000
    199     -38.6540      1.00000
    200     -38.6456      1.00000
    201     -38.6453      1.00000
    202     -38.6371      1.00000
    203     -38.6339      1.00000
    204     -38.6327      1.00000
    205     -38.6314      1.00000
    206     -38.6278      1.00000
    207     -38.6275      1.00000
    208     -38.6252      1.00000
    209     -38.6057      1.00000
    210     -38.6050      1.00000
    211     -38.5985      1.00000
    212     -38.5978      1.00000
    213     -38.5776      1.00000
    214     -38.5691      1.00000
    215     -38.5582      1.00000
    216     -38.5557      1.00000
    217     -38.5307      1.00000
    218     -38.5300      1.00000
    219     -37.2421      1.00000
    220     -37.2368      1.00000
    221     -37.2136      1.00000
    222     -37.2051      1.00000
    223     -37.1913      1.00000
    224     -37.1901      1.00000
    225     -37.1714      1.00000
    226     -37.1662      1.00000
    227     -37.1014      1.00000
    228     -37.1012      1.00000
    229     -37.0764      1.00000
    230     -37.0750      1.00000
    231     -37.0729      1.00000
    232     -37.0720      1.00000
    233     -37.0717      1.00000
    234     -37.0706      1.00000
    235     -37.0300      1.00000
    236     -37.0286      1.00000
    237     -37.0277      1.00000
    238     -37.0266      1.00000
    239     -37.0172      1.00000
    240     -37.0166      1.00000
    241     -37.0165      1.00000
    242     -37.0156      1.00000
    243     -36.9951      1.00000
    244     -36.9938      1.00000
    245     -36.8871      1.00000
    246     -36.8824      1.00000
    247     -36.8668      1.00000
    248     -36.8655      1.00000
    249     -36.8603      1.00000
    250     -36.8526      1.00000
    251     -36.8505      1.00000
    252     -36.8478      1.00000
    253     -36.8470      1.00000
    254     -36.8467      1.00000
    255     -36.8261      1.00000
    256     -36.8251      1.00000
    257     -36.8169      1.00000
    258     -36.8151      1.00000
    259     -36.8150      1.00000
    260     -36.8147      1.00000
    261     -36.8100      1.00000
    262     -36.8097      1.00000
    263     -36.8095      1.00000
    264     -36.8086      1.00000
    265     -36.7796      1.00000
    266     -36.7780      1.00000
    267     -36.7779      1.00000
    268     -36.7761      1.00000
    269     -36.7670      1.00000
    270     -36.7639      1.00000
    271     -36.7513      1.00000
    272     -36.7499      1.00000
    273     -36.7336      1.00000
    274     -36.7321      1.00000
    275     -31.4434      1.00000
    276     -31.4433      1.00000
    277     -31.4340      1.00000
    278     -31.4339      1.00000
    279     -31.4009      1.00000
    280     -31.4007      1.00000
    281     -18.5398      1.00000
    282     -18.5354      1.00000
    283     -18.5150      1.00000
    284     -18.5103      1.00000
    285     -18.4858      1.00000
    286     -18.4808      1.00000
    287     -18.4639      1.00000
    288     -18.4608      1.00000
    289     -18.4558      1.00000
    290     -18.4506      1.00000
    291     -18.4415      1.00000
    292     -18.4386      1.00000
    293     -18.4295      1.00000
    294     -18.4265      1.00000
    295     -18.4134      1.00000
    296     -18.4119      1.00000
    297     -18.3961      1.00000
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    299     -18.3737      1.00000
    300     -18.3729      1.00000
    301     -18.3705      1.00000
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    314     -18.3257      1.00000
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   1661       6.8929      0.00000
   1662       6.9080      0.00000
   1663       6.9162      0.00000
   1664       6.9248      0.00000
   1665       6.9403      0.00000
   1666       6.9440      0.00000
   1667       6.9536      0.00000
   1668       6.9606      0.00000
   1669       6.9694      0.00000
   1670       6.9717      0.00000
   1671       6.9842      0.00000
   1672       6.9892      0.00000
   1673       6.9961      0.00000
   1674       7.0122      0.00000
   1675       7.0501      0.00000
   1676       7.0610      0.00000
   1677       7.1009      0.00000
   1678       7.1048      0.00000
   1679       7.1189      0.00000
   1680       7.1275      0.00000
   1681       7.1291      0.00000
   1682       7.1367      0.00000
   1683       7.1487      0.00000
   1684       7.1544      0.00000
   1685       7.1611      0.00000
   1686       7.1719      0.00000
   1687       7.1823      0.00000
   1688       7.1919      0.00000
   1689       7.1955      0.00000
   1690       7.1999      0.00000
   1691       7.2044      0.00000
   1692       7.2138      0.00000
   1693       7.2169      0.00000
   1694       7.2321      0.00000
   1695       7.2355      0.00000
   1696       7.2411      0.00000
   1697       7.2456      0.00000
   1698       7.2494      0.00000
   1699       7.2524      0.00000
   1700       7.2612      0.00000
   1701       7.2643      0.00000
   1702       7.2709      0.00000
   1703       7.2738      0.00000
   1704       7.2810      0.00000
   1705       7.2815      0.00000
   1706       7.2943      0.00000
   1707       7.4391      0.00000
   1708       7.4431      0.00000
   1709       7.4621      0.00000
   1710       7.4673      0.00000
   1711       7.4823      0.00000
   1712       7.4895      0.00000
   1713       7.5001      0.00000
   1714       7.5060      0.00000
   1715       7.5105      0.00000
   1716       7.5202      0.00000
   1717       7.5262      0.00000
   1718       7.5340      0.00000
   1719       7.5398      0.00000
   1720       7.5552      0.00000
   1721       7.5699      0.00000
   1722       7.5816      0.00000
   1723       7.5852      0.00000
   1724       7.5916      0.00000
   1725       7.6028      0.00000
   1726       7.6072      0.00000
   1727       7.6147      0.00000
   1728       7.6199      0.00000
   1729       7.6252      0.00000
   1730       7.6336      0.00000
   1731       7.6455      0.00000
   1732       7.6498      0.00000
   1733       7.6700      0.00000
   1734       7.6771      0.00000
   1735       7.6805      0.00000
   1736       7.6890      0.00000
   1737       7.6966      0.00000
   1738       7.6997      0.00000
   1739       7.7079      0.00000
   1740       7.7113      0.00000
   1741       7.7188      0.00000
   1742       7.7272      0.00000
   1743       7.7389      0.00000
   1744       7.7483      0.00000
   1745       7.7700      0.00000
   1746       7.7733      0.00000
   1747       7.8008      0.00000
   1748       7.8107      0.00000
   1749       7.8174      0.00000
   1750       7.8272      0.00000
   1751       7.8343      0.00000
   1752       7.8391      0.00000
   1753       7.8537      0.00000
   1754       7.8790      0.00000
   1755       7.9338      0.00000
   1756       7.9386      0.00000
   1757       7.9530      0.00000
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   1759       8.0149      0.00000
   1760       8.0278      0.00000
   1761       8.0393      0.00000
   1762       8.0526      0.00000
   1763       8.0612      0.00000
   1764       8.0683      0.00000
   1765       8.0706      0.00000
   1766       8.0854      0.00000
   1767       8.0948      0.00000
   1768       8.1053      0.00000
   1769       8.1133      0.00000
   1770       8.1196      0.00000
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   1772       8.1421      0.00000
   1773       8.1514      0.00000
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   1775       8.1668      0.00000
   1776       8.1801      0.00000
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   1790       8.3105      0.00000
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   1793       8.3304      0.00000
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   1795       8.3484      0.00000
   1796       8.3523      0.00000
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   1799       8.3708      0.00000
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   1805       8.4221      0.00000
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   1818       8.5590      0.00000
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   1821       8.5854      0.00000
   1822       8.6016      0.00000
   1823       8.6184      0.00000
   1824       8.6287      0.00000
   1825       8.6418      0.00000
   1826       8.6487      0.00000
   1827       8.6623      0.00000
   1828       8.6702      0.00000
   1829       8.6872      0.00000
   1830       8.6998      0.00000
   1831       8.7105      0.00000
   1832       8.7251      0.00000
   1833       8.7287      0.00000
   1834       8.7430      0.00000
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   1842       8.8277      0.00000
   1843       8.8363      0.00000
   1844       8.8403      0.00000
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   1846       8.8716      0.00000
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   1849       8.8961      0.00000
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   1890       9.3456      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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      2     -55.0510      1.00000
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     16     -54.1471      1.00000
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     19     -54.1374      1.00000
     20     -54.1360      1.00000
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     22     -54.1347      1.00000
     23     -54.1344      1.00000
     24     -54.1342      1.00000
     25     -54.1279      1.00000
     26     -54.1278      1.00000
     27     -54.1270      1.00000
     28     -54.1258      1.00000
     29     -54.1238      1.00000
     30     -54.1237      1.00000
     31     -54.1221      1.00000
     32     -54.1209      1.00000
     33     -54.1207      1.00000
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     35     -54.1176      1.00000
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     95     -54.0690      1.00000
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   1492       1.4140      1.00000
   1493       1.4161      1.00000
   1494       1.4179      1.00000
   1495       1.4319      1.00000
   1496       1.4327      1.00000
   1497       1.4431      1.00000
   1498       1.4438      1.00000
   1499       1.4461      1.00000
   1500       1.4527      1.00000
   1501       1.4551      1.00000
   1502       1.4572      1.00000
   1503       1.4629      1.00000
   1504       1.4642      1.00000
   1505       1.4747      1.00000
   1506       1.4769      1.00000
   1507       1.4816      1.00000
   1508       1.4817      1.00000
   1509       1.4863      1.00000
   1510       1.4864      1.00000
   1511       1.4902      1.00000
   1512       1.4965      1.00000
   1513       1.5006      1.00000
   1514       1.5054      1.00000
   1515       1.5109      1.00000
   1516       1.5129      1.00000
   1517       1.5162      1.00000
   1518       1.5180      1.00000
   1519       1.5283      1.00000
   1520       1.5335      1.00000
   1521       1.5343      1.00000
   1522       1.5351      1.00000
   1523       1.5420      1.00000
   1524       1.5427      1.00000
   1525       1.5452      1.00000
   1526       1.5512      1.00000
   1527       1.5552      1.00000
   1528       1.5610      1.00000
   1529       1.5660      1.00000
   1530       1.5710      1.00000
   1531       1.5777      1.00000
   1532       1.5808      1.00000
   1533       1.5891      1.00000
   1534       1.5894      1.00000
   1535       1.5969      1.00000
   1536       1.5980      1.00000
   1537       1.6042      1.00000
   1538       1.6153      1.00000
   1539       1.6160      1.00000
   1540       1.6256      1.00000
   1541       1.6268      1.00000
   1542       1.6323      1.00000
   1543       1.6342      1.00000
   1544       1.6405      1.00000
   1545       1.6505      1.00000
   1546       1.6510      1.00000
   1547       1.6605      1.00000
   1548       1.6670      1.00000
   1549       1.6760      1.00000
   1550       1.6884      1.00000
   1551       1.6889      1.00000
   1552       1.6938      1.00000
   1553       1.7267      1.00000
   1554       1.7342      1.00000
   1555       1.7487      1.00000
   1556       1.7572      1.00000
   1557       1.7710      1.00000
   1558       1.7827      1.00000
   1559       1.7898      1.00000
   1560       1.7988      1.00000
   1561       1.8133      1.00000
   1562       1.8254      1.00000
   1563       1.8319      1.00000
   1564       1.8448      1.00000
   1565       1.8564      1.00000
   1566       1.8678      1.00000
   1567       1.8682      1.00000
   1568       1.8716      1.00000
   1569       1.8858      1.00000
   1570       1.8914      1.00000
   1571       1.9067      1.00000
   1572       1.9088      1.00000
   1573       1.9200      1.00000
   1574       1.9214      1.00000
   1575       1.9338      1.00000
   1576       1.9350      1.00000
   1577       1.9588      1.00000
   1578       1.9621      1.00000
   1579       1.9739      1.00000
   1580       1.9899      1.00000
   1581       2.0026      1.00000
   1582       2.0068      1.00000
   1583       2.0117      1.00000
   1584       2.0179      1.00000
   1585       2.0854      1.00000
   1586       2.0893      1.00000
   1587       2.1096      1.00000
   1588       2.1127      1.00000
   1589       2.1361      1.00000
   1590       2.1382      1.00000
   1591       2.1525      1.00000
   1592       2.1549      1.00000
   1593       2.1708      1.00000
   1594       2.1790      1.00000
   1595       2.1818      1.00000
   1596       2.1902      1.00000
   1597       2.1917      1.00000
   1598       2.1969      1.00000
   1599       2.1983      1.00000
   1600       2.2064      1.00000
   1601       4.5067      0.00000
   1602       4.8750      0.00000
   1603       4.8781      0.00000
   1604       4.9202      0.00000
   1605       4.9264      0.00000
   1606       4.9330      0.00000
   1607       4.9646      0.00000
   1608       4.9684      0.00000
   1609       5.2861      0.00000
   1610       5.2875      0.00000
   1611       5.3314      0.00000
   1612       5.5807      0.00000
   1613       5.5966      0.00000
   1614       5.6138      0.00000
   1615       5.6247      0.00000
   1616       5.7666      0.00000
   1617       5.8360      0.00000
   1618       5.8564      0.00000
   1619       5.9328      0.00000
   1620       5.9404      0.00000
   1621       5.9486      0.00000
   1622       5.9680      0.00000
   1623       5.9718      0.00000
   1624       6.0116      0.00000
   1625       6.0414      0.00000
   1626       6.0774      0.00000
   1627       6.0875      0.00000
   1628       6.1237      0.00000
   1629       6.1610      0.00000
   1630       6.2822      0.00000
   1631       6.3056      0.00000
   1632       6.3213      0.00000
   1633       6.3481      0.00000
   1634       6.3627      0.00000
   1635       6.3758      0.00000
   1636       6.3797      0.00000
   1637       6.4122      0.00000
   1638       6.4335      0.00000
   1639       6.4353      0.00000
   1640       6.4695      0.00000
   1641       6.5454      0.00000
   1642       6.5501      0.00000
   1643       6.6048      0.00000
   1644       6.6554      0.00000
   1645       6.6647      0.00000
   1646       6.6742      0.00000
   1647       6.6796      0.00000
   1648       6.6881      0.00000
   1649       6.6902      0.00000
   1650       6.7174      0.00000
   1651       6.7263      0.00000
   1652       6.7382      0.00000
   1653       6.8138      0.00000
   1654       6.8141      0.00000
   1655       6.8303      0.00000
   1656       6.8439      0.00000
   1657       6.8551      0.00000
   1658       6.8557      0.00000
   1659       6.8761      0.00000
   1660       6.8834      0.00000
   1661       6.8996      0.00000
   1662       6.9009      0.00000
   1663       6.9171      0.00000
   1664       6.9208      0.00000
   1665       6.9260      0.00000
   1666       6.9454      0.00000
   1667       6.9478      0.00000
   1668       6.9533      0.00000
   1669       6.9580      0.00000
   1670       6.9679      0.00000
   1671       6.9826      0.00000
   1672       6.9841      0.00000
   1673       7.0036      0.00000
   1674       7.0075      0.00000
   1675       7.0196      0.00000
   1676       7.0514      0.00000
   1677       7.0895      0.00000
   1678       7.1138      0.00000
   1679       7.1219      0.00000
   1680       7.1360      0.00000
   1681       7.1374      0.00000
   1682       7.1491      0.00000
   1683       7.1540      0.00000
   1684       7.1654      0.00000
   1685       7.1665      0.00000
   1686       7.1776      0.00000
   1687       7.1822      0.00000
   1688       7.1897      0.00000
   1689       7.1992      0.00000
   1690       7.2056      0.00000
   1691       7.2153      0.00000
   1692       7.2175      0.00000
   1693       7.2214      0.00000
   1694       7.2280      0.00000
   1695       7.2306      0.00000
   1696       7.2378      0.00000
   1697       7.2423      0.00000
   1698       7.2502      0.00000
   1699       7.2545      0.00000
   1700       7.2617      0.00000
   1701       7.2650      0.00000
   1702       7.2712      0.00000
   1703       7.2736      0.00000
   1704       7.2837      0.00000
   1705       7.2861      0.00000
   1706       7.2950      0.00000
   1707       7.4240      0.00000
   1708       7.4337      0.00000
   1709       7.4618      0.00000
   1710       7.4665      0.00000
   1711       7.4753      0.00000
   1712       7.4941      0.00000
   1713       7.4998      0.00000
   1714       7.5139      0.00000
   1715       7.5198      0.00000
   1716       7.5256      0.00000
   1717       7.5308      0.00000
   1718       7.5395      0.00000
   1719       7.5447      0.00000
   1720       7.5478      0.00000
   1721       7.5569      0.00000
   1722       7.5718      0.00000
   1723       7.5757      0.00000
   1724       7.5947      0.00000
   1725       7.5974      0.00000
   1726       7.6054      0.00000
   1727       7.6153      0.00000
   1728       7.6208      0.00000
   1729       7.6296      0.00000
   1730       7.6399      0.00000
   1731       7.6467      0.00000
   1732       7.6550      0.00000
   1733       7.6635      0.00000
   1734       7.6676      0.00000
   1735       7.6815      0.00000
   1736       7.6862      0.00000
   1737       7.6953      0.00000
   1738       7.7015      0.00000
   1739       7.7086      0.00000
   1740       7.7252      0.00000
   1741       7.7286      0.00000
   1742       7.7326      0.00000
   1743       7.7387      0.00000
   1744       7.7493      0.00000
   1745       7.7523      0.00000
   1746       7.7596      0.00000
   1747       7.7781      0.00000
   1748       7.7814      0.00000
   1749       7.7973      0.00000
   1750       7.8184      0.00000
   1751       7.8193      0.00000
   1752       7.8350      0.00000
   1753       7.8486      0.00000
   1754       7.9063      0.00000
   1755       7.9487      0.00000
   1756       7.9634      0.00000
   1757       7.9816      0.00000
   1758       7.9957      0.00000
   1759       8.0132      0.00000
   1760       8.0319      0.00000
   1761       8.0388      0.00000
   1762       8.0536      0.00000
   1763       8.0635      0.00000
   1764       8.0740      0.00000
   1765       8.0795      0.00000
   1766       8.0898      0.00000
   1767       8.0987      0.00000
   1768       8.1099      0.00000
   1769       8.1159      0.00000
   1770       8.1419      0.00000
   1771       8.1477      0.00000
   1772       8.1551      0.00000
   1773       8.1630      0.00000
   1774       8.1731      0.00000
   1775       8.1794      0.00000
   1776       8.1842      0.00000
   1777       8.1937      0.00000
   1778       8.2017      0.00000
   1779       8.2042      0.00000
   1780       8.2193      0.00000
   1781       8.2233      0.00000
   1782       8.2281      0.00000
   1783       8.2384      0.00000
   1784       8.2418      0.00000
   1785       8.2503      0.00000
   1786       8.2668      0.00000
   1787       8.2720      0.00000
   1788       8.2816      0.00000
   1789       8.2867      0.00000
   1790       8.2935      0.00000
   1791       8.3008      0.00000
   1792       8.3060      0.00000
   1793       8.3110      0.00000
   1794       8.3192      0.00000
   1795       8.3202      0.00000
   1796       8.3384      0.00000
   1797       8.3493      0.00000
   1798       8.3643      0.00000
   1799       8.3659      0.00000
   1800       8.3787      0.00000
   1801       8.3811      0.00000
   1802       8.3938      0.00000
   1803       8.4016      0.00000
   1804       8.4105      0.00000
   1805       8.4205      0.00000
   1806       8.4326      0.00000
   1807       8.4457      0.00000
   1808       8.4499      0.00000
   1809       8.4629      0.00000
   1810       8.4696      0.00000
   1811       8.4833      0.00000
   1812       8.4945      0.00000
   1813       8.5041      0.00000
   1814       8.5181      0.00000
   1815       8.5286      0.00000
   1816       8.5400      0.00000
   1817       8.5637      0.00000
   1818       8.5722      0.00000
   1819       8.5836      0.00000
   1820       8.5960      0.00000
   1821       8.6063      0.00000
   1822       8.6253      0.00000
   1823       8.6302      0.00000
   1824       8.6446      0.00000
   1825       8.6510      0.00000
   1826       8.6562      0.00000
   1827       8.6686      0.00000
   1828       8.6761      0.00000
   1829       8.6871      0.00000
   1830       8.7023      0.00000
   1831       8.7097      0.00000
   1832       8.7310      0.00000
   1833       8.7420      0.00000
   1834       8.7492      0.00000
   1835       8.7577      0.00000
   1836       8.7732      0.00000
   1837       8.7837      0.00000
   1838       8.7973      0.00000
   1839       8.8051      0.00000
   1840       8.8234      0.00000
   1841       8.8273      0.00000
   1842       8.8415      0.00000
   1843       8.8476      0.00000
   1844       8.8611      0.00000
   1845       8.8644      0.00000
   1846       8.8765      0.00000
   1847       8.8878      0.00000
   1848       8.8903      0.00000
   1849       8.9080      0.00000
   1850       8.9217      0.00000
   1851       8.9304      0.00000
   1852       8.9422      0.00000
   1853       8.9498      0.00000
   1854       8.9646      0.00000
   1855       8.9708      0.00000
   1856       8.9795      0.00000
   1857       8.9876      0.00000
   1858       8.9969      0.00000
   1859       9.0149      0.00000
   1860       9.0215      0.00000
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   1863       9.0504      0.00000
   1864       9.0583      0.00000
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   1867       9.0871      0.00000
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   1869       9.1122      0.00000
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   1879       9.2149      0.00000
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   1886       9.2857      0.00000
   1887       9.3041      0.00000
   1888       9.3240      0.00000
   1889       9.3448      0.00000
   1890       9.3778      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0514      1.00000
      2     -55.0510      1.00000
      3     -54.1915      1.00000
      4     -54.1915      1.00000
      5     -54.1898      1.00000
      6     -54.1869      1.00000
      7     -54.1656      1.00000
      8     -54.1642      1.00000
      9     -54.1616      1.00000
     10     -54.1601      1.00000
     11     -54.1567      1.00000
     12     -54.1565      1.00000
     13     -54.1564      1.00000
     14     -54.1559      1.00000
     15     -54.1485      1.00000
     16     -54.1471      1.00000
     17     -54.1385      1.00000
     18     -54.1381      1.00000
     19     -54.1374      1.00000
     20     -54.1360      1.00000
     21     -54.1347      1.00000
     22     -54.1347      1.00000
     23     -54.1344      1.00000
     24     -54.1342      1.00000
     25     -54.1279      1.00000
     26     -54.1278      1.00000
     27     -54.1270      1.00000
     28     -54.1258      1.00000
     29     -54.1238      1.00000
     30     -54.1237      1.00000
     31     -54.1221      1.00000
     32     -54.1209      1.00000
     33     -54.1207      1.00000
     34     -54.1182      1.00000
     35     -54.1176      1.00000
     36     -54.1175      1.00000
     37     -54.1156      1.00000
     38     -54.1148      1.00000
     39     -54.1137      1.00000
     40     -54.1134      1.00000
     41     -54.1111      1.00000
     42     -54.1109      1.00000
     43     -54.1095      1.00000
     44     -54.1089      1.00000
     45     -54.1068      1.00000
     46     -54.1067      1.00000
     47     -54.1018      1.00000
     48     -54.1010      1.00000
     49     -54.0998      1.00000
     50     -54.0998      1.00000
     51     -54.0951      1.00000
     52     -54.0949      1.00000
     53     -54.0948      1.00000
     54     -54.0942      1.00000
     55     -54.0931      1.00000
     56     -54.0927      1.00000
     57     -54.0926      1.00000
     58     -54.0925      1.00000
     59     -54.0923      1.00000
     60     -54.0921      1.00000
     61     -54.0906      1.00000
     62     -54.0905      1.00000
     63     -54.0903      1.00000
     64     -54.0898      1.00000
     65     -54.0871      1.00000
     66     -54.0865      1.00000
     67     -54.0864      1.00000
     68     -54.0862      1.00000
     69     -54.0861      1.00000
     70     -54.0859      1.00000
     71     -54.0858      1.00000
     72     -54.0851      1.00000
     73     -54.0823      1.00000
     74     -54.0810      1.00000
     75     -54.0807      1.00000
     76     -54.0806      1.00000
     77     -54.0806      1.00000
     78     -54.0805      1.00000
     79     -54.0793      1.00000
     80     -54.0792      1.00000
     81     -54.0746      1.00000
     82     -54.0746      1.00000
     83     -54.0742      1.00000
     84     -54.0735      1.00000
     85     -54.0732      1.00000
     86     -54.0729      1.00000
     87     -54.0725      1.00000
     88     -54.0724      1.00000
     89     -54.0722      1.00000
     90     -54.0719      1.00000
     91     -54.0718      1.00000
     92     -54.0718      1.00000
     93     -54.0706      1.00000
     94     -54.0706      1.00000
     95     -54.0690      1.00000
     96     -54.0688      1.00000
     97     -54.0655      1.00000
     98     -54.0654      1.00000
     99     -54.0631      1.00000
    100     -54.0616      1.00000
    101     -54.0615      1.00000
    102     -54.0606      1.00000
    103     -54.0606      1.00000
    104     -54.0601      1.00000
    105     -54.0590      1.00000
    106     -54.0586      1.00000
    107     -54.0569      1.00000
    108     -54.0568      1.00000
    109     -54.0544      1.00000
    110     -54.0534      1.00000
    111     -54.0531      1.00000
    112     -54.0530      1.00000
    113     -54.0511      1.00000
    114     -54.0508      1.00000
    115     -54.0505      1.00000
    116     -54.0502      1.00000
    117     -54.0499      1.00000
    118     -54.0496      1.00000
    119     -54.0495      1.00000
    120     -54.0492      1.00000
    121     -54.0488      1.00000
    122     -54.0481      1.00000
    123     -54.0474      1.00000
    124     -54.0460      1.00000
    125     -54.0453      1.00000
    126     -54.0451      1.00000
    127     -54.0430      1.00000
    128     -54.0423      1.00000
    129     -54.0420      1.00000
    130     -54.0418      1.00000
    131     -54.0406      1.00000
    132     -54.0399      1.00000
    133     -54.0369      1.00000
    134     -54.0369      1.00000
    135     -54.0366      1.00000
    136     -54.0365      1.00000
    137     -54.0362      1.00000
    138     -54.0361      1.00000
    139     -54.0359      1.00000
    140     -54.0358      1.00000
    141     -54.0305      1.00000
    142     -54.0288      1.00000
    143     -54.0281      1.00000
    144     -54.0267      1.00000
    145     -54.0258      1.00000
    146     -54.0253      1.00000
    147     -54.0251      1.00000
    148     -54.0242      1.00000
    149     -54.0237      1.00000
    150     -54.0237      1.00000
    151     -54.0232      1.00000
    152     -54.0229      1.00000
    153     -54.0193      1.00000
    154     -54.0187      1.00000
    155     -54.0184      1.00000
    156     -54.0180      1.00000
    157     -54.0118      1.00000
    158     -54.0108      1.00000
    159     -54.0098      1.00000
    160     -54.0088      1.00000
    161     -54.0073      1.00000
    162     -54.0069      1.00000
    163     -54.0026      1.00000
    164     -54.0023      1.00000
    165     -54.0012      1.00000
    166     -54.0007      1.00000
    167     -53.9928      1.00000
    168     -53.9903      1.00000
    169     -53.9888      1.00000
    170     -53.9888      1.00000
    171     -53.9872      1.00000
    172     -53.9869      1.00000
    173     -53.9866      1.00000
    174     -53.9864      1.00000
    175     -53.9848      1.00000
    176     -53.9835      1.00000
    177     -53.9832      1.00000
    178     -53.9828      1.00000
    179     -53.9811      1.00000
    180     -53.9803      1.00000
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   1581       2.0033      1.00000
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   1585       2.0841      1.00000
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   1595       2.1864      1.00000
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   1597       2.1915      1.00000
   1598       2.1949      1.00000
   1599       2.1957      1.00000
   1600       2.2037      1.00000
   1601       4.5035      0.00000
   1602       4.8747      0.00000
   1603       4.8762      0.00000
   1604       4.9184      0.00000
   1605       4.9292      0.00000
   1606       4.9336      0.00000
   1607       4.9654      0.00000
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   1609       5.2762      0.00000
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   1611       5.3258      0.00000
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   1623       5.9852      0.00000
   1624       6.0184      0.00000
   1625       6.0281      0.00000
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   1627       6.0608      0.00000
   1628       6.1200      0.00000
   1629       6.1505      0.00000
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   1631       6.3006      0.00000
   1632       6.3158      0.00000
   1633       6.3500      0.00000
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   1646       6.6666      0.00000
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   1662       6.8994      0.00000
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   1670       6.9732      0.00000
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   1675       7.0232      0.00000
   1676       7.0508      0.00000
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   1678       7.1047      0.00000
   1679       7.1193      0.00000
   1680       7.1271      0.00000
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   1700       7.2632      0.00000
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   1711       7.4870      0.00000
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   1714       7.5022      0.00000
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   1732       7.6509      0.00000
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   1738       7.7011      0.00000
   1739       7.7072      0.00000
   1740       7.7162      0.00000
   1741       7.7256      0.00000
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   1747       7.7695      0.00000
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   1794       8.3211      0.00000
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   1797       8.3516      0.00000
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   1799       8.3611      0.00000
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   1811       8.4832      0.00000
   1812       8.4854      0.00000
   1813       8.4974      0.00000
   1814       8.5120      0.00000
   1815       8.5325      0.00000
   1816       8.5360      0.00000
   1817       8.5504      0.00000
   1818       8.5657      0.00000
   1819       8.5800      0.00000
   1820       8.5861      0.00000
   1821       8.6026      0.00000
   1822       8.6148      0.00000
   1823       8.6330      0.00000
   1824       8.6435      0.00000
   1825       8.6538      0.00000
   1826       8.6663      0.00000
   1827       8.6705      0.00000
   1828       8.6781      0.00000
   1829       8.6865      0.00000
   1830       8.6967      0.00000
   1831       8.7173      0.00000
   1832       8.7209      0.00000
   1833       8.7416      0.00000
   1834       8.7481      0.00000
   1835       8.7586      0.00000
   1836       8.7671      0.00000
   1837       8.7783      0.00000
   1838       8.7915      0.00000
   1839       8.7926      0.00000
   1840       8.8099      0.00000
   1841       8.8192      0.00000
   1842       8.8365      0.00000
   1843       8.8395      0.00000
   1844       8.8554      0.00000
   1845       8.8646      0.00000
   1846       8.8682      0.00000
   1847       8.8815      0.00000
   1848       8.8921      0.00000
   1849       8.9064      0.00000
   1850       8.9161      0.00000
   1851       8.9330      0.00000
   1852       8.9399      0.00000
   1853       8.9521      0.00000
   1854       8.9652      0.00000
   1855       8.9732      0.00000
   1856       8.9849      0.00000
   1857       8.9890      0.00000
   1858       9.0020      0.00000
   1859       9.0096      0.00000
   1860       9.0231      0.00000
   1861       9.0332      0.00000
   1862       9.0446      0.00000
   1863       9.0520      0.00000
   1864       9.0583      0.00000
   1865       9.0698      0.00000
   1866       9.0768      0.00000
   1867       9.0855      0.00000
   1868       9.0934      0.00000
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   1870       9.1130      0.00000
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   1874       9.1486      0.00000
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   1879       9.2012      0.00000
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   1884       9.2623      0.00000
   1885       9.2713      0.00000
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   1887       9.3014      0.00000
   1888       9.3172      0.00000
   1889       9.3251      0.00000
   1890       9.3384      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0514      1.00000
      2     -55.0510      1.00000
      3     -54.1915      1.00000
      4     -54.1915      1.00000
      5     -54.1898      1.00000
      6     -54.1869      1.00000
      7     -54.1656      1.00000
      8     -54.1642      1.00000
      9     -54.1616      1.00000
     10     -54.1601      1.00000
     11     -54.1567      1.00000
     12     -54.1565      1.00000
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   1739       7.7089      0.00000
   1740       7.7131      0.00000
   1741       7.7237      0.00000
   1742       7.7310      0.00000
   1743       7.7390      0.00000
   1744       7.7449      0.00000
   1745       7.7605      0.00000
   1746       7.7626      0.00000
   1747       7.7691      0.00000
   1748       7.7763      0.00000
   1749       7.7992      0.00000
   1750       7.8116      0.00000
   1751       7.8266      0.00000
   1752       7.8339      0.00000
   1753       7.8434      0.00000
   1754       7.9040      0.00000
   1755       7.9604      0.00000
   1756       7.9667      0.00000
   1757       7.9970      0.00000
   1758       8.0093      0.00000
   1759       8.0171      0.00000
   1760       8.0239      0.00000
   1761       8.0384      0.00000
   1762       8.0505      0.00000
   1763       8.0582      0.00000
   1764       8.0737      0.00000
   1765       8.0772      0.00000
   1766       8.0859      0.00000
   1767       8.0956      0.00000
   1768       8.1143      0.00000
   1769       8.1241      0.00000
   1770       8.1346      0.00000
   1771       8.1399      0.00000
   1772       8.1452      0.00000
   1773       8.1594      0.00000
   1774       8.1733      0.00000
   1775       8.1781      0.00000
   1776       8.1906      0.00000
   1777       8.1936      0.00000
   1778       8.2017      0.00000
   1779       8.2066      0.00000
   1780       8.2164      0.00000
   1781       8.2230      0.00000
   1782       8.2299      0.00000
   1783       8.2359      0.00000
   1784       8.2445      0.00000
   1785       8.2546      0.00000
   1786       8.2596      0.00000
   1787       8.2627      0.00000
   1788       8.2746      0.00000
   1789       8.2820      0.00000
   1790       8.2932      0.00000
   1791       8.3008      0.00000
   1792       8.3050      0.00000
   1793       8.3112      0.00000
   1794       8.3190      0.00000
   1795       8.3244      0.00000
   1796       8.3373      0.00000
   1797       8.3415      0.00000
   1798       8.3476      0.00000
   1799       8.3652      0.00000
   1800       8.3734      0.00000
   1801       8.3791      0.00000
   1802       8.3900      0.00000
   1803       8.3969      0.00000
   1804       8.4126      0.00000
   1805       8.4190      0.00000
   1806       8.4285      0.00000
   1807       8.4344      0.00000
   1808       8.4546      0.00000
   1809       8.4573      0.00000
   1810       8.4616      0.00000
   1811       8.4867      0.00000
   1812       8.4983      0.00000
   1813       8.5082      0.00000
   1814       8.5147      0.00000
   1815       8.5289      0.00000
   1816       8.5470      0.00000
   1817       8.5565      0.00000
   1818       8.5723      0.00000
   1819       8.5839      0.00000
   1820       8.5923      0.00000
   1821       8.6157      0.00000
   1822       8.6243      0.00000
   1823       8.6297      0.00000
   1824       8.6494      0.00000
   1825       8.6599      0.00000
   1826       8.6727      0.00000
   1827       8.6777      0.00000
   1828       8.6852      0.00000
   1829       8.7015      0.00000
   1830       8.7066      0.00000
   1831       8.7208      0.00000
   1832       8.7291      0.00000
   1833       8.7379      0.00000
   1834       8.7451      0.00000
   1835       8.7608      0.00000
   1836       8.7656      0.00000
   1837       8.7796      0.00000
   1838       8.7945      0.00000
   1839       8.8051      0.00000
   1840       8.8097      0.00000
   1841       8.8205      0.00000
   1842       8.8357      0.00000
   1843       8.8463      0.00000
   1844       8.8612      0.00000
   1845       8.8675      0.00000
   1846       8.8767      0.00000
   1847       8.8907      0.00000
   1848       8.9002      0.00000
   1849       8.9128      0.00000
   1850       8.9175      0.00000
   1851       8.9263      0.00000
   1852       8.9388      0.00000
   1853       8.9460      0.00000
   1854       8.9523      0.00000
   1855       8.9567      0.00000
   1856       8.9775      0.00000
   1857       8.9881      0.00000
   1858       9.0023      0.00000
   1859       9.0080      0.00000
   1860       9.0138      0.00000
   1861       9.0314      0.00000
   1862       9.0376      0.00000
   1863       9.0536      0.00000
   1864       9.0644      0.00000
   1865       9.0680      0.00000
   1866       9.0766      0.00000
   1867       9.0904      0.00000
   1868       9.0940      0.00000
   1869       9.1040      0.00000
   1870       9.1153      0.00000
   1871       9.1313      0.00000
   1872       9.1430      0.00000
   1873       9.1563      0.00000
   1874       9.1588      0.00000
   1875       9.1677      0.00000
   1876       9.1863      0.00000
   1877       9.1869      0.00000
   1878       9.2016      0.00000
   1879       9.2129      0.00000
   1880       9.2223      0.00000
   1881       9.2316      0.00000
   1882       9.2426      0.00000
   1883       9.2510      0.00000
   1884       9.2623      0.00000
   1885       9.2793      0.00000
   1886       9.2837      0.00000
   1887       9.2966      0.00000
   1888       9.3122      0.00000
   1889       9.3301      0.00000
   1890       9.3573      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9417      1.00000
      2     -54.9411      1.00000
      3     -49.7627      1.00000
      4     -49.7614      1.00000
      5     -49.7605      1.00000
      6     -49.7593      1.00000
      7     -49.7518      1.00000
      8     -49.7502      1.00000
      9     -49.7081      1.00000
     10     -49.7073      1.00000
     11     -49.6998      1.00000
     12     -49.6990      1.00000
     13     -49.6984      1.00000
     14     -49.6966      1.00000
     15     -49.6904      1.00000
     16     -49.6868      1.00000
     17     -49.6787      1.00000
     18     -49.6771      1.00000
     19     -49.6763      1.00000
     20     -49.6757      1.00000
     21     -49.6658      1.00000
     22     -49.6643      1.00000
     23     -49.6618      1.00000
     24     -49.6602      1.00000
     25     -49.6538      1.00000
     26     -49.6537      1.00000
     27     -49.6404      1.00000
     28     -49.6398      1.00000
     29     -49.6350      1.00000
     30     -49.6349      1.00000
     31     -49.6307      1.00000
     32     -49.6306      1.00000
     33     -49.6305      1.00000
     34     -49.6300      1.00000
     35     -49.6295      1.00000
     36     -49.6291      1.00000
     37     -49.6278      1.00000
     38     -49.6277      1.00000
     39     -49.6243      1.00000
     40     -49.6234      1.00000
     41     -49.6211      1.00000
     42     -49.6209      1.00000
     43     -49.6188      1.00000
     44     -49.6175      1.00000
     45     -49.6151      1.00000
     46     -49.6150      1.00000
     47     -49.6146      1.00000
     48     -49.6144      1.00000
     49     -49.6141      1.00000
     50     -49.6138      1.00000
     51     -49.6117      1.00000
     52     -49.6116      1.00000
     53     -49.6085      1.00000
     54     -49.6083      1.00000
     55     -49.6056      1.00000
     56     -49.6054      1.00000
     57     -49.6035      1.00000
     58     -49.6033      1.00000
     59     -49.6014      1.00000
     60     -49.6014      1.00000
     61     -49.6010      1.00000
     62     -49.6008      1.00000
     63     -49.6008      1.00000
     64     -49.6003      1.00000
     65     -49.5989      1.00000
     66     -49.5979      1.00000
     67     -49.5952      1.00000
     68     -49.5949      1.00000
     69     -49.5946      1.00000
     70     -49.5945      1.00000
     71     -49.5921      1.00000
     72     -49.5921      1.00000
     73     -49.5919      1.00000
     74     -49.5909      1.00000
     75     -49.5891      1.00000
     76     -49.5891      1.00000
     77     -49.5860      1.00000
     78     -49.5855      1.00000
     79     -49.5842      1.00000
     80     -49.5841      1.00000
     81     -49.5840      1.00000
     82     -49.5835      1.00000
     83     -49.5833      1.00000
     84     -49.5830      1.00000
     85     -49.5828      1.00000
     86     -49.5828      1.00000
     87     -49.5817      1.00000
     88     -49.5816      1.00000
     89     -49.5808      1.00000
     90     -49.5802      1.00000
     91     -49.5789      1.00000
     92     -49.5783      1.00000
     93     -49.5782      1.00000
     94     -49.5782      1.00000
     95     -49.5781      1.00000
     96     -49.5781      1.00000
     97     -49.5775      1.00000
     98     -49.5769      1.00000
     99     -49.5754      1.00000
    100     -49.5752      1.00000
    101     -49.5743      1.00000
    102     -49.5734      1.00000
    103     -49.5728      1.00000
    104     -49.5716      1.00000
    105     -49.5715      1.00000
    106     -49.5713      1.00000
    107     -49.5684      1.00000
    108     -49.5681      1.00000
    109     -49.5677      1.00000
    110     -49.5671      1.00000
    111     -49.5670      1.00000
    112     -49.5667      1.00000
    113     -49.5663      1.00000
    114     -49.5658      1.00000
    115     -49.5637      1.00000
    116     -49.5637      1.00000
    117     -49.5631      1.00000
    118     -49.5631      1.00000
    119     -49.5628      1.00000
    120     -49.5621      1.00000
    121     -49.5609      1.00000
    122     -49.5609      1.00000
    123     -49.5577      1.00000
    124     -49.5576      1.00000
    125     -49.5542      1.00000
    126     -49.5540      1.00000
    127     -49.5538      1.00000
    128     -49.5533      1.00000
    129     -49.5533      1.00000
    130     -49.5525      1.00000
    131     -49.5514      1.00000
    132     -49.5512      1.00000
    133     -49.5508      1.00000
    134     -49.5506      1.00000
    135     -49.5505      1.00000
    136     -49.5499      1.00000
    137     -49.5490      1.00000
    138     -49.5486      1.00000
    139     -49.5473      1.00000
    140     -49.5468      1.00000
    141     -49.5468      1.00000
    142     -49.5464      1.00000
    143     -49.5446      1.00000
    144     -49.5431      1.00000
    145     -49.5428      1.00000
    146     -49.5423      1.00000
    147     -49.5421      1.00000
    148     -49.5416      1.00000
    149     -49.5391      1.00000
    150     -49.5374      1.00000
    151     -49.5374      1.00000
    152     -49.5373      1.00000
    153     -49.5368      1.00000
    154     -49.5354      1.00000
    155     -49.5349      1.00000
    156     -49.5340      1.00000
    157     -49.5332      1.00000
    158     -49.5328      1.00000
    159     -49.5307      1.00000
    160     -49.5306      1.00000
    161     -49.5301      1.00000
    162     -49.5286      1.00000
    163     -49.5283      1.00000
    164     -49.5283      1.00000
    165     -49.5268      1.00000
    166     -49.5268      1.00000
    167     -49.5256      1.00000
    168     -49.5256      1.00000
    169     -49.5243      1.00000
    170     -49.5237      1.00000
    171     -49.5226      1.00000
    172     -49.5213      1.00000
    173     -49.5212      1.00000
    174     -49.5205      1.00000
    175     -49.5193      1.00000
    176     -49.5182      1.00000
    177     -49.5162      1.00000
    178     -49.5153      1.00000
    179     -49.5146      1.00000
    180     -49.5142      1.00000
    181     -49.5127      1.00000
    182     -49.5112      1.00000
    183     -49.4944      1.00000
    184     -49.4944      1.00000
    185     -49.4941      1.00000
    186     -49.4931      1.00000
    187     -49.4845      1.00000
    188     -49.4827      1.00000
    189     -49.4821      1.00000
    190     -49.4809      1.00000
    191     -49.4737      1.00000
    192     -49.4731      1.00000
    193     -49.4161      1.00000
    194     -49.4161      1.00000
    195     -38.6903      1.00000
    196     -38.6853      1.00000
    197     -38.6843      1.00000
    198     -38.6790      1.00000
    199     -38.6446      1.00000
    200     -38.6358      1.00000
    201     -38.6358      1.00000
    202     -38.6273      1.00000
    203     -38.6253      1.00000
    204     -38.6239      1.00000
    205     -38.6214      1.00000
    206     -38.6200      1.00000
    207     -38.6180      1.00000
    208     -38.6154      1.00000
    209     -38.5959      1.00000
    210     -38.5951      1.00000
    211     -38.5887      1.00000
    212     -38.5879      1.00000
    213     -38.5704      1.00000
    214     -38.5619      1.00000
    215     -38.5508      1.00000
    216     -38.5482      1.00000
    217     -38.5233      1.00000
    218     -38.5226      1.00000
    219     -37.2224      1.00000
    220     -37.2170      1.00000
    221     -37.1953      1.00000
    222     -37.1868      1.00000
    223     -37.1774      1.00000
    224     -37.1762      1.00000
    225     -37.1581      1.00000
    226     -37.1528      1.00000
    227     -37.0878      1.00000
    228     -37.0875      1.00000
    229     -37.0615      1.00000
    230     -37.0605      1.00000
    231     -37.0602      1.00000
    232     -37.0593      1.00000
    233     -37.0540      1.00000
    234     -37.0525      1.00000
    235     -37.0107      1.00000
    236     -37.0093      1.00000
    237     -37.0083      1.00000
    238     -37.0072      1.00000
    239     -36.9976      1.00000
    240     -36.9967      1.00000
    241     -36.9966      1.00000
    242     -36.9960      1.00000
    243     -36.9752      1.00000
    244     -36.9738      1.00000
    245     -36.8625      1.00000
    246     -36.8580      1.00000
    247     -36.8477      1.00000
    248     -36.8464      1.00000
    249     -36.8408      1.00000
    250     -36.8359      1.00000
    251     -36.8346      1.00000
    252     -36.8338      1.00000
    253     -36.8330      1.00000
    254     -36.8305      1.00000
    255     -36.8066      1.00000
    256     -36.8055      1.00000
    257     -36.7967      1.00000
    258     -36.7965      1.00000
    259     -36.7959      1.00000
    260     -36.7955      1.00000
    261     -36.7949      1.00000
    262     -36.7943      1.00000
    263     -36.7908      1.00000
    264     -36.7900      1.00000
    265     -36.7593      1.00000
    266     -36.7574      1.00000
    267     -36.7541      1.00000
    268     -36.7524      1.00000
    269     -36.7479      1.00000
    270     -36.7448      1.00000
    271     -36.7262      1.00000
    272     -36.7248      1.00000
    273     -36.7084      1.00000
    274     -36.7070      1.00000
    275     -31.3268      1.00000
    276     -31.3266      1.00000
    277     -31.3161      1.00000
    278     -31.3159      1.00000
    279     -31.2977      1.00000
    280     -31.2972      1.00000
    281     -18.5069      1.00000
    282     -18.5023      1.00000
    283     -18.4638      1.00000
    284     -18.4586      1.00000
    285     -18.4484      1.00000
    286     -18.4436      1.00000
    287     -18.4278      1.00000
    288     -18.4238      1.00000
    289     -18.4154      1.00000
    290     -18.4112      1.00000
    291     -18.4055      1.00000
    292     -18.4022      1.00000
    293     -18.3917      1.00000
    294     -18.3879      1.00000
    295     -18.3813      1.00000
    296     -18.3798      1.00000
    297     -18.3642      1.00000
    298     -18.3599      1.00000
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    300     -18.3388      1.00000
    301     -18.3350      1.00000
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    304     -18.3240      1.00000
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    315     -18.2850      1.00000
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   1580       4.7602      0.00000
   1581       4.7613      0.00000
   1582       4.7700      0.00000
   1583       4.7744      0.00000
   1584       4.7848      0.00000
   1585       4.8506      0.00000
   1586       4.8569      0.00000
   1587       4.8739      0.00000
   1588       4.8840      0.00000
   1589       4.8989      0.00000
   1590       4.9064      0.00000
   1591       4.9278      0.00000
   1592       4.9391      0.00000
   1593       4.9595      0.00000
   1594       4.9671      0.00000
   1595       4.9898      0.00000
   1596       4.9963      0.00000
   1597       4.9994      0.00000
   1598       5.0137      0.00000
   1599       5.0261      0.00000
   1600       5.0535      0.00000
   1601       5.0961      0.00000
   1602       5.2172      0.00000
   1603       5.2471      0.00000
   1604       5.2569      0.00000
   1605       5.2731      0.00000
   1606       5.2794      0.00000
   1607       5.2871      0.00000
   1608       5.3146      0.00000
   1609       5.6078      0.00000
   1610       5.6243      0.00000
   1611       5.6349      0.00000
   1612       5.8751      0.00000
   1613       5.9062      0.00000
   1614       5.9121      0.00000
   1615       5.9350      0.00000
   1616       6.0032      0.00000
   1617       6.0143      0.00000
   1618       6.0328      0.00000
   1619       6.1010      0.00000
   1620       6.2241      0.00000
   1621       6.2397      0.00000
   1622       6.2674      0.00000
   1623       6.2800      0.00000
   1624       6.2848      0.00000
   1625       6.3225      0.00000
   1626       6.3623      0.00000
   1627       6.3912      0.00000
   1628       6.5045      0.00000
   1629       6.5433      0.00000
   1630       6.5564      0.00000
   1631       6.5801      0.00000
   1632       6.5850      0.00000
   1633       6.5976      0.00000
   1634       6.6069      0.00000
   1635       6.6208      0.00000
   1636       6.6449      0.00000
   1637       6.6455      0.00000
   1638       6.6575      0.00000
   1639       6.6762      0.00000
   1640       6.7365      0.00000
   1641       6.7838      0.00000
   1642       6.8006      0.00000
   1643       6.8124      0.00000
   1644       6.8230      0.00000
   1645       6.8358      0.00000
   1646       6.8445      0.00000
   1647       6.8613      0.00000
   1648       6.8821      0.00000
   1649       6.9020      0.00000
   1650       6.9059      0.00000
   1651       6.9294      0.00000
   1652       6.9369      0.00000
   1653       6.9460      0.00000
   1654       6.9573      0.00000
   1655       6.9636      0.00000
   1656       6.9683      0.00000
   1657       6.9874      0.00000
   1658       7.0034      0.00000
   1659       7.0303      0.00000
   1660       7.0464      0.00000
   1661       7.0490      0.00000
   1662       7.0532      0.00000
   1663       7.0580      0.00000
   1664       7.0637      0.00000
   1665       7.0756      0.00000
   1666       7.0836      0.00000
   1667       7.0936      0.00000
   1668       7.1084      0.00000
   1669       7.1157      0.00000
   1670       7.1231      0.00000
   1671       7.1286      0.00000
   1672       7.1327      0.00000
   1673       7.1435      0.00000
   1674       7.1485      0.00000
   1675       7.2298      0.00000
   1676       7.2480      0.00000
   1677       7.2558      0.00000
   1678       7.2651      0.00000
   1679       7.2745      0.00000
   1680       7.2825      0.00000
   1681       7.2864      0.00000
   1682       7.2956      0.00000
   1683       7.2994      0.00000
   1684       7.3019      0.00000
   1685       7.3118      0.00000
   1686       7.3213      0.00000
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   1688       7.3312      0.00000
   1689       7.3377      0.00000
   1690       7.3535      0.00000
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   1694       7.3825      0.00000
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   1699       7.4100      0.00000
   1700       7.4122      0.00000
   1701       7.4243      0.00000
   1702       7.4356      0.00000
   1703       7.4377      0.00000
   1704       7.4454      0.00000
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   1706       7.4732      0.00000
   1707       7.6274      0.00000
   1708       7.6349      0.00000
   1709       7.6461      0.00000
   1710       7.6590      0.00000
   1711       7.6717      0.00000
   1712       7.6827      0.00000
   1713       7.6921      0.00000
   1714       7.7036      0.00000
   1715       7.7112      0.00000
   1716       7.7164      0.00000
   1717       7.7209      0.00000
   1718       7.7312      0.00000
   1719       7.7418      0.00000
   1720       7.7493      0.00000
   1721       7.7682      0.00000
   1722       7.7710      0.00000
   1723       7.7817      0.00000
   1724       7.7944      0.00000
   1725       7.7963      0.00000
   1726       7.8030      0.00000
   1727       7.8100      0.00000
   1728       7.8144      0.00000
   1729       7.8232      0.00000
   1730       7.8285      0.00000
   1731       7.8345      0.00000
   1732       7.8427      0.00000
   1733       7.8496      0.00000
   1734       7.8581      0.00000
   1735       7.8639      0.00000
   1736       7.8715      0.00000
   1737       7.8809      0.00000
   1738       7.8852      0.00000
   1739       7.8919      0.00000
   1740       7.8963      0.00000
   1741       7.9084      0.00000
   1742       7.9169      0.00000
   1743       7.9278      0.00000
   1744       7.9350      0.00000
   1745       7.9464      0.00000
   1746       7.9538      0.00000
   1747       7.9624      0.00000
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   1749       7.9964      0.00000
   1750       8.0009      0.00000
   1751       8.0131      0.00000
   1752       8.0325      0.00000
   1753       8.0656      0.00000
   1754       8.0768      0.00000
   1755       8.1526      0.00000
   1756       8.1660      0.00000
   1757       8.1741      0.00000
   1758       8.1800      0.00000
   1759       8.1944      0.00000
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   1764       8.2561      0.00000
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   1767       8.2799      0.00000
   1768       8.2929      0.00000
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   1770       8.3084      0.00000
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   1773       8.3446      0.00000
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   1791       8.5069      0.00000
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   1793       8.5251      0.00000
   1794       8.5311      0.00000
   1795       8.5390      0.00000
   1796       8.5478      0.00000
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   1799       8.5744      0.00000
   1800       8.5775      0.00000
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   1824       8.8118      0.00000
   1825       8.8171      0.00000
   1826       8.8191      0.00000
   1827       8.8474      0.00000
   1828       8.8515      0.00000
   1829       8.8636      0.00000
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   1831       8.8823      0.00000
   1832       8.8870      0.00000
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   1890       9.4766      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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      2     -54.9411      1.00000
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     14     -49.6966      1.00000
     15     -49.6904      1.00000
     16     -49.6868      1.00000
     17     -49.6787      1.00000
     18     -49.6771      1.00000
     19     -49.6763      1.00000
     20     -49.6757      1.00000
     21     -49.6658      1.00000
     22     -49.6643      1.00000
     23     -49.6618      1.00000
     24     -49.6602      1.00000
     25     -49.6538      1.00000
     26     -49.6537      1.00000
     27     -49.6404      1.00000
     28     -49.6398      1.00000
     29     -49.6350      1.00000
     30     -49.6349      1.00000
     31     -49.6307      1.00000
     32     -49.6306      1.00000
     33     -49.6305      1.00000
     34     -49.6300      1.00000
     35     -49.6295      1.00000
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     40     -49.6234      1.00000
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     48     -49.6144      1.00000
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     50     -49.6138      1.00000
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     53     -49.6085      1.00000
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     77     -49.5860      1.00000
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     87     -49.5817      1.00000
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     91     -49.5789      1.00000
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     95     -49.5781      1.00000
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     98     -49.5769      1.00000
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    100     -49.5752      1.00000
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    187     -49.4845      1.00000
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    190     -49.4809      1.00000
    191     -49.4737      1.00000
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    195     -38.6903      1.00000
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    200     -38.6358      1.00000
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   1428       3.7638      0.00000
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   1432       3.7917      0.00000
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   1499       4.1831      0.00000
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   1503       4.2004      0.00000
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   1505       4.2040      0.00000
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   1579       4.7473      0.00000
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   1582       4.7762      0.00000
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   1584       4.7949      0.00000
   1585       4.8219      0.00000
   1586       4.8657      0.00000
   1587       4.8860      0.00000
   1588       4.8952      0.00000
   1589       4.9058      0.00000
   1590       4.9214      0.00000
   1591       4.9266      0.00000
   1592       4.9334      0.00000
   1593       4.9530      0.00000
   1594       4.9670      0.00000
   1595       4.9680      0.00000
   1596       4.9774      0.00000
   1597       4.9872      0.00000
   1598       5.0075      0.00000
   1599       5.0353      0.00000
   1600       5.0756      0.00000
   1601       5.1030      0.00000
   1602       5.2164      0.00000
   1603       5.2500      0.00000
   1604       5.2568      0.00000
   1605       5.2766      0.00000
   1606       5.2813      0.00000
   1607       5.2899      0.00000
   1608       5.3135      0.00000
   1609       5.5954      0.00000
   1610       5.6003      0.00000
   1611       5.6545      0.00000
   1612       5.8584      0.00000
   1613       5.8683      0.00000
   1614       5.8865      0.00000
   1615       5.8972      0.00000
   1616       5.9869      0.00000
   1617       6.0738      0.00000
   1618       6.0858      0.00000
   1619       6.1699      0.00000
   1620       6.2153      0.00000
   1621       6.2462      0.00000
   1622       6.2637      0.00000
   1623       6.3087      0.00000
   1624       6.3309      0.00000
   1625       6.3605      0.00000
   1626       6.3865      0.00000
   1627       6.4262      0.00000
   1628       6.5015      0.00000
   1629       6.5087      0.00000
   1630       6.5371      0.00000
   1631       6.5570      0.00000
   1632       6.5842      0.00000
   1633       6.5927      0.00000
   1634       6.6059      0.00000
   1635       6.6094      0.00000
   1636       6.6249      0.00000
   1637       6.6460      0.00000
   1638       6.6581      0.00000
   1639       6.6728      0.00000
   1640       6.7285      0.00000
   1641       6.7461      0.00000
   1642       6.7672      0.00000
   1643       6.8200      0.00000
   1644       6.8245      0.00000
   1645       6.8468      0.00000
   1646       6.8513      0.00000
   1647       6.8665      0.00000
   1648       6.8702      0.00000
   1649       6.8865      0.00000
   1650       6.9090      0.00000
   1651       6.9169      0.00000
   1652       6.9298      0.00000
   1653       6.9557      0.00000
   1654       6.9734      0.00000
   1655       6.9885      0.00000
   1656       6.9975      0.00000
   1657       7.0128      0.00000
   1658       7.0195      0.00000
   1659       7.0310      0.00000
   1660       7.0389      0.00000
   1661       7.0453      0.00000
   1662       7.0514      0.00000
   1663       7.0625      0.00000
   1664       7.0666      0.00000
   1665       7.0721      0.00000
   1666       7.0850      0.00000
   1667       7.0875      0.00000
   1668       7.0989      0.00000
   1669       7.1047      0.00000
   1670       7.1134      0.00000
   1671       7.1205      0.00000
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   1673       7.1414      0.00000
   1674       7.1572      0.00000
   1675       7.2149      0.00000
   1676       7.2533      0.00000
   1677       7.2552      0.00000
   1678       7.2668      0.00000
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   1682       7.2956      0.00000
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   1700       7.4204      0.00000
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   1890       9.4836      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9417      1.00000
      2     -54.9411      1.00000
      3     -49.7627      1.00000
      4     -49.7614      1.00000
      5     -49.7605      1.00000
      6     -49.7593      1.00000
      7     -49.7518      1.00000
      8     -49.7502      1.00000
      9     -49.7081      1.00000
     10     -49.7073      1.00000
     11     -49.6998      1.00000
     12     -49.6990      1.00000
     13     -49.6984      1.00000
     14     -49.6966      1.00000
     15     -49.6904      1.00000
     16     -49.6868      1.00000
     17     -49.6787      1.00000
     18     -49.6771      1.00000
     19     -49.6763      1.00000
     20     -49.6757      1.00000
     21     -49.6658      1.00000
     22     -49.6643      1.00000
     23     -49.6618      1.00000
     24     -49.6602      1.00000
     25     -49.6538      1.00000
     26     -49.6537      1.00000
     27     -49.6404      1.00000
     28     -49.6398      1.00000
     29     -49.6350      1.00000
     30     -49.6349      1.00000
     31     -49.6307      1.00000
     32     -49.6306      1.00000
     33     -49.6305      1.00000
     34     -49.6300      1.00000
     35     -49.6295      1.00000
     36     -49.6291      1.00000
     37     -49.6278      1.00000
     38     -49.6277      1.00000
     39     -49.6243      1.00000
     40     -49.6234      1.00000
     41     -49.6211      1.00000
     42     -49.6209      1.00000
     43     -49.6188      1.00000
     44     -49.6175      1.00000
     45     -49.6151      1.00000
     46     -49.6150      1.00000
     47     -49.6146      1.00000
     48     -49.6144      1.00000
     49     -49.6141      1.00000
     50     -49.6138      1.00000
     51     -49.6117      1.00000
     52     -49.6116      1.00000
     53     -49.6085      1.00000
     54     -49.6083      1.00000
     55     -49.6056      1.00000
     56     -49.6054      1.00000
     57     -49.6035      1.00000
     58     -49.6033      1.00000
     59     -49.6014      1.00000
     60     -49.6014      1.00000
     61     -49.6010      1.00000
     62     -49.6008      1.00000
     63     -49.6008      1.00000
     64     -49.6003      1.00000
     65     -49.5989      1.00000
     66     -49.5979      1.00000
     67     -49.5952      1.00000
     68     -49.5949      1.00000
     69     -49.5946      1.00000
     70     -49.5945      1.00000
     71     -49.5921      1.00000
     72     -49.5921      1.00000
     73     -49.5919      1.00000
     74     -49.5909      1.00000
     75     -49.5891      1.00000
     76     -49.5891      1.00000
     77     -49.5860      1.00000
     78     -49.5855      1.00000
     79     -49.5842      1.00000
     80     -49.5841      1.00000
     81     -49.5840      1.00000
     82     -49.5835      1.00000
     83     -49.5833      1.00000
     84     -49.5830      1.00000
     85     -49.5828      1.00000
     86     -49.5828      1.00000
     87     -49.5817      1.00000
     88     -49.5816      1.00000
     89     -49.5808      1.00000
     90     -49.5802      1.00000
     91     -49.5789      1.00000
     92     -49.5783      1.00000
     93     -49.5782      1.00000
     94     -49.5782      1.00000
     95     -49.5781      1.00000
     96     -49.5781      1.00000
     97     -49.5775      1.00000
     98     -49.5769      1.00000
     99     -49.5754      1.00000
    100     -49.5752      1.00000
    101     -49.5743      1.00000
    102     -49.5734      1.00000
    103     -49.5728      1.00000
    104     -49.5716      1.00000
    105     -49.5715      1.00000
    106     -49.5713      1.00000
    107     -49.5684      1.00000
    108     -49.5681      1.00000
    109     -49.5677      1.00000
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   1685       7.3054      0.00000
   1686       7.3177      0.00000
   1687       7.3296      0.00000
   1688       7.3345      0.00000
   1689       7.3419      0.00000
   1690       7.3581      0.00000
   1691       7.3615      0.00000
   1692       7.3674      0.00000
   1693       7.3783      0.00000
   1694       7.3831      0.00000
   1695       7.3891      0.00000
   1696       7.3937      0.00000
   1697       7.3989      0.00000
   1698       7.4059      0.00000
   1699       7.4155      0.00000
   1700       7.4157      0.00000
   1701       7.4195      0.00000
   1702       7.4318      0.00000
   1703       7.4388      0.00000
   1704       7.4466      0.00000
   1705       7.4600      0.00000
   1706       7.4683      0.00000
   1707       7.6194      0.00000
   1708       7.6284      0.00000
   1709       7.6545      0.00000
   1710       7.6590      0.00000
   1711       7.6733      0.00000
   1712       7.6866      0.00000
   1713       7.6960      0.00000
   1714       7.7053      0.00000
   1715       7.7174      0.00000
   1716       7.7241      0.00000
   1717       7.7273      0.00000
   1718       7.7300      0.00000
   1719       7.7414      0.00000
   1720       7.7523      0.00000
   1721       7.7630      0.00000
   1722       7.7737      0.00000
   1723       7.7754      0.00000
   1724       7.7928      0.00000
   1725       7.7968      0.00000
   1726       7.8042      0.00000
   1727       7.8138      0.00000
   1728       7.8258      0.00000
   1729       7.8318      0.00000
   1730       7.8358      0.00000
   1731       7.8390      0.00000
   1732       7.8483      0.00000
   1733       7.8534      0.00000
   1734       7.8592      0.00000
   1735       7.8655      0.00000
   1736       7.8694      0.00000
   1737       7.8758      0.00000
   1738       7.8852      0.00000
   1739       7.8901      0.00000
   1740       7.9006      0.00000
   1741       7.9073      0.00000
   1742       7.9180      0.00000
   1743       7.9253      0.00000
   1744       7.9295      0.00000
   1745       7.9413      0.00000
   1746       7.9455      0.00000
   1747       7.9519      0.00000
   1748       7.9680      0.00000
   1749       7.9748      0.00000
   1750       7.9859      0.00000
   1751       8.0077      0.00000
   1752       8.0239      0.00000
   1753       8.0281      0.00000
   1754       8.0500      0.00000
   1755       8.1164      0.00000
   1756       8.1649      0.00000
   1757       8.1872      0.00000
   1758       8.1908      0.00000
   1759       8.2081      0.00000
   1760       8.2114      0.00000
   1761       8.2278      0.00000
   1762       8.2497      0.00000
   1763       8.2557      0.00000
   1764       8.2686      0.00000
   1765       8.2749      0.00000
   1766       8.2888      0.00000
   1767       8.2951      0.00000
   1768       8.3075      0.00000
   1769       8.3219      0.00000
   1770       8.3275      0.00000
   1771       8.3377      0.00000
   1772       8.3444      0.00000
   1773       8.3521      0.00000
   1774       8.3647      0.00000
   1775       8.3719      0.00000
   1776       8.3813      0.00000
   1777       8.3860      0.00000
   1778       8.3950      0.00000
   1779       8.4034      0.00000
   1780       8.4115      0.00000
   1781       8.4202      0.00000
   1782       8.4272      0.00000
   1783       8.4431      0.00000
   1784       8.4459      0.00000
   1785       8.4538      0.00000
   1786       8.4644      0.00000
   1787       8.4696      0.00000
   1788       8.4776      0.00000
   1789       8.4863      0.00000
   1790       8.4923      0.00000
   1791       8.5068      0.00000
   1792       8.5116      0.00000
   1793       8.5169      0.00000
   1794       8.5297      0.00000
   1795       8.5360      0.00000
   1796       8.5403      0.00000
   1797       8.5500      0.00000
   1798       8.5573      0.00000
   1799       8.5698      0.00000
   1800       8.5723      0.00000
   1801       8.5813      0.00000
   1802       8.5866      0.00000
   1803       8.5977      0.00000
   1804       8.6041      0.00000
   1805       8.6173      0.00000
   1806       8.6254      0.00000
   1807       8.6462      0.00000
   1808       8.6530      0.00000
   1809       8.6589      0.00000
   1810       8.6748      0.00000
   1811       8.6817      0.00000
   1812       8.6928      0.00000
   1813       8.7001      0.00000
   1814       8.7162      0.00000
   1815       8.7274      0.00000
   1816       8.7420      0.00000
   1817       8.7496      0.00000
   1818       8.7557      0.00000
   1819       8.7669      0.00000
   1820       8.7749      0.00000
   1821       8.7869      0.00000
   1822       8.7987      0.00000
   1823       8.8110      0.00000
   1824       8.8152      0.00000
   1825       8.8256      0.00000
   1826       8.8340      0.00000
   1827       8.8403      0.00000
   1828       8.8507      0.00000
   1829       8.8613      0.00000
   1830       8.8723      0.00000
   1831       8.8833      0.00000
   1832       8.8915      0.00000
   1833       8.9125      0.00000
   1834       8.9190      0.00000
   1835       8.9351      0.00000
   1836       8.9489      0.00000
   1837       8.9497      0.00000
   1838       8.9590      0.00000
   1839       8.9652      0.00000
   1840       8.9751      0.00000
   1841       8.9859      0.00000
   1842       8.9991      0.00000
   1843       9.0011      0.00000
   1844       9.0131      0.00000
   1845       9.0271      0.00000
   1846       9.0326      0.00000
   1847       9.0428      0.00000
   1848       9.0641      0.00000
   1849       9.0681      0.00000
   1850       9.0837      0.00000
   1851       9.0914      0.00000
   1852       9.0986      0.00000
   1853       9.1039      0.00000
   1854       9.1114      0.00000
   1855       9.1178      0.00000
   1856       9.1278      0.00000
   1857       9.1320      0.00000
   1858       9.1415      0.00000
   1859       9.1569      0.00000
   1860       9.1613      0.00000
   1861       9.1753      0.00000
   1862       9.1863      0.00000
   1863       9.1927      0.00000
   1864       9.2089      0.00000
   1865       9.2091      0.00000
   1866       9.2232      0.00000
   1867       9.2311      0.00000
   1868       9.2361      0.00000
   1869       9.2415      0.00000
   1870       9.2518      0.00000
   1871       9.2667      0.00000
   1872       9.2689      0.00000
   1873       9.2806      0.00000
   1874       9.2873      0.00000
   1875       9.2950      0.00000
   1876       9.3065      0.00000
   1877       9.3119      0.00000
   1878       9.3300      0.00000
   1879       9.3346      0.00000
   1880       9.3451      0.00000
   1881       9.3512      0.00000
   1882       9.3669      0.00000
   1883       9.3811      0.00000
   1884       9.3910      0.00000
   1885       9.3972      0.00000
   1886       9.4047      0.00000
   1887       9.4224      0.00000
   1888       9.4397      0.00000
   1889       9.4489      0.00000
   1890       9.4686      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.777   0.013   0.010   6.332  -0.005  -0.004   0.001  -0.002
  0.013 -49.777   0.012  -0.005   6.332  -0.005  -0.007   0.019
  0.010   0.012 -49.778  -0.004  -0.005   6.332  -0.006   0.016
  6.332  -0.005  -0.004   4.600   0.001   0.001  -0.000   0.000
 -0.005   6.332  -0.005   0.001   4.600   0.001   0.000  -0.000
 -0.004  -0.005   6.332   0.001   0.001   4.600   0.000  -0.000
  0.001  -0.007  -0.006  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.019   0.016   0.000  -0.000  -0.000 -10.951  45.558
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.772   0.013   0.010   6.330  -0.005  -0.004   0.001  -0.002
  0.013 -49.771   0.012  -0.005   6.330  -0.005  -0.008   0.020
  0.010   0.012 -49.772  -0.004  -0.005   6.330  -0.007   0.017
  6.330  -0.005  -0.004   4.604   0.001   0.001  -0.000   0.000
 -0.005   6.330  -0.005   0.001   4.604   0.001   0.000  -0.000
 -0.004  -0.005   6.330   0.001   0.001   4.604   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.017   0.000  -0.000  -0.000 -10.952  45.559
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.005   0.004  -0.003   0.000  -0.010  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.005   0.062   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.061   0.008   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.010   0.008   0.803   0.012   0.010   0.014   0.002   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.010  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.001
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.002   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.001  -0.001  -0.001   0.028
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000   0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.280
    2        0.138   6.089   0.056   6.282
    3        0.137   6.088   0.055   6.281
    4        0.138   6.089   0.056   6.282
    5        0.138   6.088   0.056   6.281
    6        0.138   6.089   0.056   6.283
    7        0.138   6.089   0.056   6.282
    8        0.138   6.089   0.056   6.283
    9        2.032   5.860   0.258   8.150
   10        2.032   5.861   0.260   8.153
   11        2.032   5.860   0.258   8.150
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.149
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.257   8.149
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.168
   18        2.033   5.862   0.269   8.165
   19        2.033   5.863   0.272   8.168
   20        2.033   5.862   0.269   8.165
   21        2.033   5.861   0.266   8.161
   22        2.033   5.862   0.268   8.163
   23        2.033   5.861   0.267   8.161
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.264   8.158
   26        2.033   5.862   0.267   8.162
   27        2.033   5.861   0.264   8.158
   28        2.033   5.862   0.267   8.161
   29        2.033   5.863   0.270   8.166
   30        2.033   5.862   0.268   8.163
   31        2.033   5.862   0.269   8.164
   32        2.033   5.862   0.268   8.163
   33        2.034   5.867   0.278   8.180
   34        2.035   5.867   0.278   8.180
   35        2.034   5.867   0.278   8.179
   36        2.035   5.867   0.278   8.180
   37        2.035   5.867   0.279   8.182
   38        2.036   5.867   0.280   8.183
   39        2.035   5.867   0.279   8.181
   40        2.036   5.867   0.280   8.183
   41        2.037   5.868   0.296   8.202
   42        2.037   5.868   0.296   8.202
   43        2.038   5.868   0.296   8.202
   44        2.038   5.868   0.296   8.202
   45        2.037   5.869   0.299   8.206
   46        2.037   5.868   0.295   8.200
   47        2.037   5.869   0.300   8.206
   48        2.037   5.868   0.295   8.200
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.195
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.036   5.867   0.288   8.192
   55        2.036   5.867   0.286   8.189
   56        2.036   5.867   0.288   8.192
   57        2.036   5.867   0.288   8.192
   58        2.036   5.867   0.287   8.190
   59        2.036   5.867   0.288   8.192
   60        2.036   5.867   0.287   8.190
   61        2.037   5.868   0.292   8.197
   62        2.036   5.867   0.288   8.191
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.288   8.192
   65        0.328   6.403   5.796  12.527
   66        0.327   6.400   5.797  12.525
   67        0.328   6.403   5.796  12.527
   68        0.327   6.400   5.797  12.525
   69        0.328   6.401   5.795  12.523
   70        0.324   6.395   5.815  12.534
   71        0.328   6.401   5.795  12.523
   72        0.323   6.394   5.814  12.531
   73        0.328   6.403   5.795  12.526
   74        0.324   6.395   5.810  12.528
   75        0.328   6.403   5.795  12.526
   76        0.324   6.395   5.810  12.528
   77        0.329   6.405   5.795  12.529
   78        0.329   6.404   5.796  12.528
   79        0.329   6.405   5.795  12.529
   80        0.329   6.404   5.796  12.528
   81        0.326   6.399   5.816  12.541
   82        0.330   6.405   5.799  12.534
   83        0.326   6.399   5.817  12.541
   84        0.330   6.405   5.799  12.534
   85        0.329   6.404   5.798  12.532
   86        0.330   6.405   5.799  12.533
   87        0.329   6.404   5.798  12.532
   88        0.330   6.405   5.799  12.534
   89        0.321   6.391   5.816  12.527
   90        0.327   6.401   5.793  12.521
   91        0.321   6.390   5.815  12.525
   92        0.327   6.401   5.793  12.522
   93        0.326   6.400   5.792  12.518
   94        0.327   6.401   5.792  12.519
   95        0.326   6.400   5.792  12.518
   96        0.327   6.400   5.792  12.519
   97        0.325   6.396   5.794  12.516
   98        0.324   6.394   5.795  12.513
   99        0.325   6.396   5.794  12.516
  100        0.324   6.394   5.795  12.513
  101        0.323   6.393   5.796  12.512
  102        0.324   6.393   5.794  12.511
  103        0.323   6.393   5.795  12.511
  104        0.324   6.393   5.794  12.511
  105        0.328   6.403   5.802  12.533
  106        0.328   6.403   5.797  12.528
  107        0.328   6.403   5.802  12.533
  108        0.328   6.403   5.796  12.527
  109        0.328   6.403   5.803  12.534
  110        0.328   6.403   5.796  12.528
  111        0.327   6.403   5.803  12.533
  112        0.328   6.403   5.796  12.527
  113        0.323   6.391   5.788  12.502
  114        0.320   6.386   5.796  12.501
  115        0.323   6.391   5.788  12.502
  116        0.320   6.386   5.796  12.502
  117        0.323   6.390   5.787  12.500
  118        0.320   6.385   5.794  12.500
  119        0.323   6.390   5.787  12.500
  120        0.320   6.385   5.794  12.498
  121        0.323   6.392   5.791  12.506
  122        0.323   6.390   5.788  12.501
  123        0.323   6.392   5.791  12.506
  124        0.323   6.390   5.788  12.501
  125        0.317   6.381   5.802  12.500
  126        0.323   6.391   5.789  12.503
  127        0.317   6.381   5.803  12.502
  128        0.323   6.391   5.789  12.503
  129        0.353   0.446   0.000   0.799
  130        0.353   0.447   0.000   0.800
  131        0.353   0.446   0.000   0.799
  132        0.353   0.446   0.000   0.800
  133        0.353   0.447   0.000   0.800
  134        0.353   0.446   0.000   0.799
  135        0.353   0.447   0.000   0.800
  136        0.353   0.446   0.000   0.799
  137        0.350   0.438   0.000   0.788
  138        0.350   0.438   0.000   0.788
  139        0.350   0.438   0.000   0.788
  140        0.350   0.438   0.000   0.789
  141        0.351   0.439   0.000   0.790
  142        0.350   0.438   0.000   0.789
  143        0.351   0.439   0.000   0.790
  144        0.350   0.438   0.000   0.789
  145        0.353   0.446   0.000   0.799
  146        0.353   0.446   0.000   0.799
  147        0.352   0.444   0.000   0.797
  148        0.353   0.446   0.000   0.799
  149        0.352   0.444   0.000   0.797
  150        0.353   0.446   0.000   0.799
  151        0.353   0.446   0.000   0.799
  152        0.353   0.447   0.000   0.800
  153        0.353   0.446   0.000   0.799
  154        0.353   0.447   0.000   0.800
  155        0.354   0.447   0.000   0.801
  156        0.353   0.446   0.000   0.799
  157        0.354   0.447   0.000   0.801
  158        0.353   0.446   0.000   0.799
  159        1.548   3.415   0.000   4.963
  160        1.548   3.415   0.000   4.963
  161        1.548   3.415   0.000   4.963
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.419   0.000   4.967
  165        1.548   3.417   0.000   4.965
  166        1.548   3.419   0.000   4.967
  167        1.553   3.430   0.000   4.983
  168        1.553   3.429   0.000   4.982
  169        1.553   3.430   0.000   4.983
  170        1.553   3.429   0.000   4.982
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.017
  179        1.564   3.452   0.000   5.016
  180        1.563   3.454   0.000   5.017
  181        1.564   3.452   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.520   0.000   5.078
  184        1.558   3.521   0.000   5.079
  185        1.558   3.520   0.000   5.078
  186        1.558   3.521   0.000   5.079
  187        1.558   3.522   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.522   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.445   0.000   5.008
  193        1.562   3.448   0.000   5.010
  194        1.562   3.445   0.000   5.008
  195        1.562   3.450   0.000   5.012
  196        1.562   3.448   0.000   5.010
  197        1.562   3.450   0.000   5.012
  198        1.562   3.447   0.000   5.009
  199        1.557   3.516   0.000   5.073
  200        1.557   3.514   0.000   5.071
  201        1.557   3.516   0.000   5.073
  202        1.557   3.514   0.000   5.071
  203        1.557   3.514   0.000   5.071
  204        1.557   3.516   0.000   5.073
  205        1.557   3.514   0.000   5.071
  206        1.557   3.515   0.000   5.072
  207        1.559   3.521   0.000   5.080
  208        1.558   3.521   0.000   5.079
  209        1.559   3.521   0.000   5.080
  210        1.558   3.521   0.000   5.079
  211        1.558   3.522   0.000   5.080
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.080
  214        1.558   3.521   0.000   5.079
  215        1.571   3.474   0.000   5.044
  216        1.558   3.520   0.000   5.078
  217        1.571   3.473   0.000   5.044
  218        1.558   3.520   0.000   5.078
  219        1.558   3.520   0.000   5.078
  220        1.558   3.521   0.000   5.079
  221        1.558   3.520   0.000   5.078
  222        1.558   3.521   0.000   5.079
  223        1.556   3.514   0.000   5.070
  224        1.556   3.513   0.000   5.069
  225        1.556   3.514   0.000   5.070
  226        1.556   3.513   0.000   5.069
  227        1.556   3.512   0.000   5.068
  228        1.556   3.512   0.000   5.068
  229        1.556   3.511   0.000   5.068
  230        1.556   3.512   0.000   5.068
  231        1.557   3.516   0.000   5.072
  232        1.557   3.516   0.000   5.073
  233        1.557   3.516   0.000   5.072
  234        1.557   3.516   0.000   5.073
  235        1.569   3.472   0.000   5.041
  236        1.557   3.515   0.000   5.072
  237        1.569   3.472   0.000   5.041
  238        1.557   3.515   0.000   5.072
  239        1.564   3.453   0.000   5.017
  240        1.564   3.453   0.000   5.017
  241        1.564   3.453   0.000   5.017
  242        1.564   3.453   0.000   5.016
  243        1.564   3.453   0.000   5.016
  244        1.564   3.454   0.000   5.018
  245        1.563   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.018
  247        1.558   3.524   0.000   5.082
  248        1.558   3.522   0.000   5.081
  249        1.558   3.524   0.000   5.082
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.522   0.000   5.080
  253        1.558   3.522   0.000   5.080
  254        1.558   3.522   0.000   5.080
  255        1.562   3.451   0.000   5.013
  256        1.562   3.450   0.000   5.012
  257        1.562   3.451   0.000   5.014
  258        1.562   3.450   0.000   5.012
  259        1.562   3.452   0.000   5.014
  260        1.562   3.450   0.000   5.012
  261        1.562   3.453   0.000   5.015
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.073
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.074
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.077
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.010
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.010
  282        1.557   3.453   0.000   5.011
  283        1.558   3.452   0.000   5.009
  284        1.557   3.455   0.000   5.013
  285        1.558   3.452   0.000   5.010
  286        1.557   3.455   0.000   5.013
  287        1.562   3.442   0.000   5.004
  288        1.562   3.442   0.000   5.004
  289        1.562   3.442   0.000   5.004
  290        1.562   3.442   0.000   5.004
  291        1.563   3.440   0.000   5.002
  292        1.562   3.442   0.000   5.005
  293        1.562   3.439   0.000   5.001
  294        1.562   3.442   0.000   5.005
  295        1.557   3.511   0.000   5.069
  296        1.557   3.512   0.000   5.069
  297        1.557   3.512   0.000   5.069
  298        1.557   3.512   0.000   5.069
  299        1.557   3.512   0.000   5.069
  300        1.557   3.512   0.000   5.070
  301        1.557   3.512   0.000   5.070
  302        1.558   3.512   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.524   0.000   5.081
  308        1.557   3.522   0.000   5.079
  309        1.557   3.524   0.000   5.081
  310        1.557   3.521   0.000   5.079
  311        1.557   3.451   0.000   5.008
  312        1.557   3.451   0.000   5.009
  313        1.557   3.451   0.000   5.008
  314        1.557   3.451   0.000   5.009
  315        1.557   3.451   0.000   5.008
  316        1.557   3.451   0.000   5.008
  317        1.557   3.452   0.000   5.009
  318        1.557   3.451   0.000   5.008
  319        1.563   3.448   0.000   5.011
  320        1.563   3.444   0.000   5.006
  321        1.563   3.449   0.000   5.012
  322        1.563   3.444   0.000   5.006
  323        1.563   3.443   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.513   0.000   5.071
  328        1.558   3.512   0.000   5.070
  329        1.558   3.513   0.000   5.071
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.070
  332        1.558   3.512   0.000   5.070
  333        1.558   3.512   0.000   5.069
  334        1.558   3.512   0.000   5.070
  335        1.569   3.475   0.000   5.043
  336        1.557   3.521   0.000   5.078
  337        1.569   3.474   0.000   5.043
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.079
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.079
  343        1.552   3.509   0.000   5.061
  344        1.552   3.509   0.000   5.061
  345        1.552   3.509   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.509   0.000   5.061
  348        1.552   3.510   0.000   5.062
  349        1.552   3.509   0.000   5.061
  350        1.552   3.510   0.000   5.062
  351        1.557   3.509   0.000   5.066
  352        1.557   3.508   0.000   5.066
  353        1.557   3.509   0.000   5.066
  354        1.557   3.508   0.000   5.065
  355        1.557   3.508   0.000   5.066
  356        1.557   3.509   0.000   5.066
  357        1.557   3.508   0.000   5.066
  358        1.557   3.509   0.000   5.066
  359        1.558   3.512   0.000   5.070
  360        1.558   3.512   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.512   0.000   5.069
  363        1.570   3.467   0.000   5.037
  364        1.558   3.511   0.000   5.069
  365        1.570   3.467   0.000   5.037
  366        1.558   3.511   0.000   5.069
  367        2.260   6.286   1.995  10.541
  368        2.260   6.286   1.994  10.540
--------------------------------------------------
tot        475.0961537.706 391.0462403.848
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.013
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.023
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.023
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.031
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.031
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.829   3.925
   66        0.018   0.077   3.825   3.920
   67        0.018   0.078   3.829   3.925
   68        0.018   0.077   3.825   3.920
   69        0.018   0.078   3.829   3.925
   70        0.019   0.075   3.778   3.872
   71        0.018   0.078   3.829   3.925
   72        0.019   0.075   3.778   3.872
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.790   3.884
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.790   3.884
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.831   3.927
   81        0.018   0.075   3.782   3.876
   82        0.017   0.077   3.827   3.921
   83        0.018   0.075   3.782   3.875
   84        0.017   0.077   3.827   3.921
   85        0.017   0.077   3.827   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.827   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.773   3.865
   90        0.017   0.076   3.834   3.928
   91        0.019   0.072   3.774   3.865
   92        0.017   0.076   3.834   3.928
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.834   3.931
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.834   3.931
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.829   3.924
  102        0.019   0.077   3.830   3.926
  103        0.019   0.077   3.829   3.924
  104        0.019   0.077   3.830   3.926
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.934
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.836   3.934
  109        0.019   0.079   3.824   3.922
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.824   3.922
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.849   3.953
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.849   3.953
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.081   3.834   3.936
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.936
  121        0.022   0.082   3.846   3.950
  122        0.022   0.082   3.848   3.953
  123        0.022   0.082   3.846   3.950
  124        0.022   0.082   3.848   3.953
  125        0.023   0.079   3.817   3.919
  126        0.022   0.082   3.847   3.951
  127        0.022   0.080   3.816   3.918
  128        0.022   0.082   3.847   3.951
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.342   0.000   0.356
  176        0.014   0.345   0.000   0.359
  177        0.013   0.342   0.000   0.356
  178        0.014   0.345   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.181   0.000   0.188
  184        0.008   0.180   0.000   0.188
  185        0.007   0.181   0.000   0.188
  186        0.008   0.180   0.000   0.188
  187        0.008   0.178   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.178   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.330   0.000   0.343
  192        0.013   0.331   0.000   0.344
  193        0.013   0.330   0.000   0.343
  194        0.013   0.331   0.000   0.344
  195        0.013   0.329   0.000   0.343
  196        0.013   0.330   0.000   0.343
  197        0.013   0.329   0.000   0.343
  198        0.013   0.330   0.000   0.343
  199        0.008   0.178   0.000   0.186
  200        0.008   0.177   0.000   0.184
  201        0.008   0.178   0.000   0.185
  202        0.008   0.177   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.190   0.000   0.198
  208        0.008   0.182   0.000   0.189
  209        0.007   0.191   0.000   0.198
  210        0.008   0.182   0.000   0.189
  211        0.008   0.182   0.000   0.190
  212        0.008   0.183   0.000   0.190
  213        0.008   0.182   0.000   0.190
  214        0.008   0.183   0.000   0.190
  215        0.007   0.108   0.000   0.114
  216        0.008   0.178   0.000   0.185
  217        0.007   0.108   0.000   0.114
  218        0.008   0.178   0.000   0.185
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.184
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.184
  223        0.007   0.167   0.000   0.174
  224        0.007   0.167   0.000   0.174
  225        0.007   0.167   0.000   0.174
  226        0.007   0.167   0.000   0.174
  227        0.007   0.170   0.000   0.177
  228        0.007   0.166   0.000   0.173
  229        0.007   0.170   0.000   0.177
  230        0.007   0.166   0.000   0.173
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.180
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.180
  235        0.006   0.111   0.000   0.118
  236        0.007   0.174   0.000   0.182
  237        0.006   0.111   0.000   0.118
  238        0.007   0.174   0.000   0.182
  239        0.014   0.343   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.343   0.000   0.357
  245        0.013   0.337   0.000   0.350
  246        0.014   0.343   0.000   0.357
  247        0.008   0.175   0.000   0.183
  248        0.008   0.181   0.000   0.189
  249        0.008   0.175   0.000   0.183
  250        0.008   0.181   0.000   0.189
  251        0.008   0.180   0.000   0.188
  252        0.008   0.182   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.182   0.000   0.190
  255        0.013   0.330   0.000   0.343
  256        0.013   0.331   0.000   0.344
  257        0.013   0.330   0.000   0.343
  258        0.013   0.331   0.000   0.344
  259        0.013   0.319   0.000   0.332
  260        0.013   0.331   0.000   0.345
  261        0.013   0.319   0.000   0.332
  262        0.013   0.331   0.000   0.345
  263        0.007   0.172   0.000   0.179
  264        0.007   0.176   0.000   0.183
  265        0.007   0.172   0.000   0.179
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.176   0.000   0.183
  272        0.008   0.173   0.000   0.181
  273        0.007   0.176   0.000   0.183
  274        0.008   0.173   0.000   0.180
  275        0.007   0.175   0.000   0.183
  276        0.008   0.175   0.000   0.182
  277        0.007   0.176   0.000   0.183
  278        0.008   0.175   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.320   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.320   0.000   0.334
  283        0.013   0.320   0.000   0.333
  284        0.013   0.317   0.000   0.330
  285        0.013   0.320   0.000   0.333
  286        0.013   0.317   0.000   0.330
  287        0.013   0.338   0.000   0.351
  288        0.013   0.338   0.000   0.351
  289        0.013   0.338   0.000   0.351
  290        0.013   0.338   0.000   0.351
  291        0.012   0.328   0.000   0.340
  292        0.013   0.337   0.000   0.350
  293        0.012   0.328   0.000   0.340
  294        0.013   0.337   0.000   0.350
  295        0.007   0.180   0.000   0.187
  296        0.007   0.180   0.000   0.188
  297        0.007   0.180   0.000   0.186
  298        0.007   0.180   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.172   0.000   0.180
  304        0.007   0.175   0.000   0.182
  305        0.007   0.172   0.000   0.180
  306        0.007   0.175   0.000   0.182
  307        0.007   0.169   0.000   0.176
  308        0.007   0.174   0.000   0.182
  309        0.007   0.169   0.000   0.176
  310        0.007   0.174   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.328
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.328
  315        0.013   0.314   0.000   0.327
  316        0.013   0.309   0.000   0.321
  317        0.013   0.314   0.000   0.327
  318        0.013   0.309   0.000   0.321
  319        0.013   0.329   0.000   0.342
  320        0.013   0.341   0.000   0.354
  321        0.013   0.329   0.000   0.342
  322        0.013   0.341   0.000   0.354
  323        0.013   0.340   0.000   0.353
  324        0.013   0.342   0.000   0.355
  325        0.013   0.340   0.000   0.353
  326        0.013   0.342   0.000   0.355
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.007   0.181   0.000   0.189
  332        0.007   0.179   0.000   0.187
  333        0.007   0.181   0.000   0.189
  334        0.007   0.179   0.000   0.187
  335        0.006   0.108   0.000   0.114
  336        0.007   0.172   0.000   0.179
  337        0.006   0.108   0.000   0.114
  338        0.007   0.172   0.000   0.179
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.161   0.000   0.168
  344        0.007   0.159   0.000   0.166
  345        0.007   0.161   0.000   0.168
  346        0.007   0.160   0.000   0.166
  347        0.007   0.158   0.000   0.164
  348        0.007   0.164   0.000   0.171
  349        0.007   0.157   0.000   0.164
  350        0.007   0.164   0.000   0.171
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.184
  356        0.007   0.178   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.178   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.007   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.007   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.121
  364        0.007   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.121
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.109   0.124
  368        0.006   0.010   0.109   0.124
--------------------------------------------------
tot          3.387  48.871 246.090 298.347
 
    FORLOC:  cpu time    0.5089: real time    0.5094
    FORNL :  cpu time  918.5304: real time  918.6607
    STRESS:  cpu time  865.4144: real time  865.8029
    FORCOR:  cpu time    1.4738: real time    1.4801
    OFIELD:  cpu time    0.0060: real time    0.0066

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9063.30071  9063.30071  9063.30071
  Ewald  -56780.47207-56936.78226-56954.82493  -611.56466  -832.58838  -694.72998
  Hartree 41225.60694 41139.52964 40924.12511  -359.64877  -612.24071  -481.41651
  E(xc)  -15306.78241-15307.70837-15305.99555    -0.88163    -0.86824    -0.87778
  Local  -26543.15325-26294.54434-26063.05577   964.11992  1442.68504  1173.94923
  n-local -8762.43310 -8766.39974 -8761.77811     0.44358     2.45220     0.41678
  augment 12432.35366 12426.28461 12431.79554     0.52987    -1.50695    -1.70012
  Kinetic 44672.02589 44676.70079 44666.22301     6.86388     2.09442     4.58778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.44638     0.38104    -0.20998    -0.13780     0.02738     0.22940
  in kB       0.12260     0.10465    -0.05767    -0.03785     0.00752     0.06300
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5833.59
      direct lattice vectors                 reciprocal lattice vectors
    18.010260736 -0.072933412 -0.101883781     0.055526619  0.000228692  0.000316158
    -0.073226003 17.952427522 -0.125209111     0.000227781  0.055706409  0.000388066
    -0.102223796 -0.125282192 18.044093868     0.000315105  0.000387842  0.055424274

  length of vectors
    18.010696582 17.953013488 18.044818338     0.055527990  0.055708226  0.055426527


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.560E+02 0.111E+03   -.152E+03 -.561E+02 -.109E+03   -.154E+01 0.159E+00 -.174E+01
   0.156E+03 0.548E+02 0.974E+02   -.154E+03 -.550E+02 -.957E+02   -.167E+01 0.217E+00 -.168E+01
   0.154E+03 0.558E+02 0.111E+03   -.152E+03 -.559E+02 -.109E+03   -.154E+01 0.159E+00 -.174E+01
   0.156E+03 0.546E+02 0.973E+02   -.154E+03 -.548E+02 -.956E+02   -.167E+01 0.213E+00 -.168E+01
   0.138E+03 0.559E+02 0.124E+03   -.137E+03 -.563E+02 -.122E+03   -.162E+01 0.361E+00 -.171E+01
   0.139E+03 0.624E+02 0.745E+02   -.137E+03 -.624E+02 -.725E+02   -.196E+01 -.184E-01 -.206E+01
   0.138E+03 0.551E+02 0.125E+03   -.137E+03 -.555E+02 -.123E+03   -.162E+01 0.367E+00 -.173E+01
   0.139E+03 0.620E+02 0.745E+02   -.137E+03 -.620E+02 -.724E+02   -.198E+01 -.338E-01 -.206E+01
   -.836E+02 -.674E+02 0.155E+03   0.824E+02 0.658E+02 -.152E+03   0.121E+01 0.158E+01 -.222E+01
   -.814E+02 -.754E+02 0.898E+02   0.800E+02 0.737E+02 -.875E+02   0.142E+01 0.165E+01 -.232E+01
   -.843E+02 -.675E+02 0.154E+03   0.831E+02 0.660E+02 -.152E+03   0.122E+01 0.158E+01 -.222E+01
   -.816E+02 -.753E+02 0.903E+02   0.802E+02 0.737E+02 -.880E+02   0.142E+01 0.164E+01 -.232E+01
   -.925E+02 -.664E+02 0.135E+03   0.914E+02 0.648E+02 -.132E+03   0.119E+01 0.163E+01 -.227E+01
   -.942E+02 -.669E+02 0.120E+03   0.929E+02 0.653E+02 -.118E+03   0.130E+01 0.158E+01 -.218E+01
   -.923E+02 -.667E+02 0.135E+03   0.911E+02 0.651E+02 -.132E+03   0.119E+01 0.163E+01 -.227E+01
   -.940E+02 -.670E+02 0.120E+03   0.928E+02 0.654E+02 -.118E+03   0.130E+01 0.157E+01 -.218E+01
   -.109E+03 0.159E+03 -.954E+02   0.107E+03 -.158E+03 0.950E+02   0.211E+01 -.170E+01 0.422E+00
   -.130E+03 0.122E+03 -.667E+02   0.128E+03 -.120E+03 0.660E+02   0.208E+01 -.208E+01 0.678E+00
   -.109E+03 0.158E+03 -.960E+02   0.106E+03 -.157E+03 0.955E+02   0.210E+01 -.171E+01 0.420E+00
   -.130E+03 0.122E+03 -.665E+02   0.128E+03 -.120E+03 0.658E+02   0.209E+01 -.209E+01 0.677E+00
   -.140E+03 0.126E+03 -.789E+02   0.138E+03 -.124E+03 0.781E+02   0.201E+01 -.220E+01 0.765E+00
   -.134E+03 0.124E+03 -.734E+02   0.132E+03 -.122E+03 0.727E+02   0.208E+01 -.214E+01 0.740E+00
   -.140E+03 0.126E+03 -.791E+02   0.138E+03 -.124E+03 0.783E+02   0.201E+01 -.220E+01 0.766E+00
   -.134E+03 0.124E+03 -.733E+02   0.132E+03 -.122E+03 0.725E+02   0.208E+01 -.214E+01 0.739E+00
   0.168E+03 -.476E+02 -.139E+03   -.166E+03 0.462E+02 0.137E+03   -.143E+01 0.142E+01 0.210E+01
   0.160E+03 -.443E+02 -.131E+03   -.158E+03 0.430E+02 0.129E+03   -.164E+01 0.129E+01 0.204E+01
   0.168E+03 -.478E+02 -.139E+03   -.166E+03 0.464E+02 0.137E+03   -.143E+01 0.142E+01 0.210E+01
   0.160E+03 -.445E+02 -.131E+03   -.158E+03 0.432E+02 0.129E+03   -.164E+01 0.129E+01 0.204E+01
   0.120E+03 -.679E+02 -.159E+03   -.119E+03 0.670E+02 0.157E+03   -.150E+01 0.921E+00 0.186E+01
   0.149E+03 -.421E+02 -.126E+03   -.148E+03 0.408E+02 0.124E+03   -.163E+01 0.130E+01 0.204E+01
   0.121E+03 -.678E+02 -.157E+03   -.119E+03 0.668E+02 0.155E+03   -.150E+01 0.913E+00 0.186E+01
   0.149E+03 -.423E+02 -.127E+03   -.147E+03 0.410E+02 0.125E+03   -.163E+01 0.129E+01 0.204E+01
   0.114E+03 0.802E+02 0.105E+03   -.113E+03 -.792E+02 -.105E+03   -.948E+00 -.980E+00 -.727E+00
   0.683E+02 0.929E+02 0.832E+02   -.668E+02 -.917E+02 -.823E+02   -.151E+01 -.119E+01 -.943E+00
   0.114E+03 0.790E+02 0.105E+03   -.113E+03 -.781E+02 -.105E+03   -.956E+00 -.972E+00 -.727E+00
   0.682E+02 0.922E+02 0.833E+02   -.667E+02 -.910E+02 -.823E+02   -.151E+01 -.118E+01 -.944E+00
   0.382E+02 0.912E+02 0.950E+02   -.365E+02 -.900E+02 -.940E+02   -.168E+01 -.123E+01 -.104E+01
   0.540E+02 0.934E+02 0.837E+02   -.525E+02 -.922E+02 -.827E+02   -.148E+01 -.119E+01 -.996E+00
   0.389E+02 0.901E+02 0.951E+02   -.372E+02 -.889E+02 -.941E+02   -.168E+01 -.123E+01 -.105E+01
   0.542E+02 0.928E+02 0.837E+02   -.527E+02 -.916E+02 -.827E+02   -.149E+01 -.118E+01 -.100E+01
   -.581E+02 -.180E+03 0.127E+03   0.572E+02 0.178E+03 -.125E+03   0.869E+00 0.184E+01 -.194E+01
   -.748E+02 -.182E+03 0.116E+03   0.741E+02 0.180E+03 -.115E+03   0.686E+00 0.178E+01 -.179E+01
   -.580E+02 -.180E+03 0.127E+03   0.571E+02 0.179E+03 -.125E+03   0.867E+00 0.184E+01 -.193E+01
   -.748E+02 -.183E+03 0.116E+03   0.742E+02 0.181E+03 -.115E+03   0.684E+00 0.178E+01 -.179E+01
   -.148E+03 -.162E+03 0.144E+03   0.148E+03 0.161E+03 -.142E+03   0.319E+00 0.154E+01 -.161E+01
   -.915E+02 -.183E+03 0.116E+03   0.908E+02 0.181E+03 -.115E+03   0.720E+00 0.178E+01 -.182E+01
   -.148E+03 -.164E+03 0.143E+03   0.148E+03 0.163E+03 -.141E+03   0.315E+00 0.154E+01 -.162E+01
   -.915E+02 -.184E+03 0.116E+03   0.908E+02 0.182E+03 -.115E+03   0.718E+00 0.178E+01 -.182E+01
   -.839E+02 0.139E+03 -.653E+02   0.824E+02 -.137E+03 0.647E+02   0.147E+01 -.223E+01 0.634E+00
   -.925E+02 0.140E+03 -.940E+02   0.911E+02 -.137E+03 0.934E+02   0.141E+01 -.223E+01 0.559E+00
   -.842E+02 0.138E+03 -.655E+02   0.828E+02 -.136E+03 0.648E+02   0.147E+01 -.223E+01 0.639E+00
   -.926E+02 0.139E+03 -.939E+02   0.912E+02 -.137E+03 0.933E+02   0.141E+01 -.223E+01 0.559E+00
   -.133E+03 0.138E+03 -.522E+02   0.132E+03 -.136E+03 0.516E+02   0.132E+01 -.234E+01 0.585E+00
   -.117E+03 0.138E+03 -.105E+03   0.115E+03 -.136E+03 0.105E+03   0.125E+01 -.209E+01 0.603E+00
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   0.116E+03 0.726E+02 -.148E+03   -.114E+03 -.821E+02 0.148E+03   -.246E+01 0.939E+01 0.866E+00
   0.113E+03 0.617E+02 -.951E+02   -.110E+03 -.710E+02 0.944E+02   -.319E+01 0.938E+01 0.719E+00
   0.116E+03 0.715E+02 -.148E+03   -.113E+03 -.809E+02 0.147E+03   -.246E+01 0.940E+01 0.858E+00
   -.101E+03 -.118E+03 -.873E+02   0.992E+02 0.130E+03 0.859E+02   0.210E+01 -.114E+02 0.138E+01
   -.102E+03 -.129E+03 -.143E+03   0.101E+03 0.140E+03 0.141E+03   0.127E+01 -.115E+02 0.159E+01
   -.101E+03 -.119E+03 -.877E+02   0.993E+02 0.130E+03 0.863E+02   0.210E+01 -.114E+02 0.138E+01
   -.102E+03 -.129E+03 -.143E+03   0.101E+03 0.141E+03 0.141E+03   0.127E+01 -.115E+02 0.160E+01
   -.107E+03 -.119E+03 -.102E+03   0.105E+03 0.131E+03 0.101E+03   0.192E+01 -.114E+02 0.148E+01
   -.108E+03 -.121E+03 -.110E+03   0.107E+03 0.132E+03 0.109E+03   0.189E+01 -.115E+02 0.154E+01
   -.107E+03 -.120E+03 -.102E+03   0.105E+03 0.131E+03 0.101E+03   0.192E+01 -.114E+02 0.149E+01
   -.108E+03 -.121E+03 -.110E+03   0.106E+03 0.133E+03 0.109E+03   0.189E+01 -.115E+02 0.153E+01
   0.123E+03 -.116E+03 0.122E+03   -.119E+03 0.127E+03 -.122E+03   -.334E+01 -.110E+02 -.608E+00
   0.117E+03 -.117E+03 0.125E+03   -.114E+03 0.128E+03 -.125E+03   -.326E+01 -.111E+02 -.629E+00
   0.123E+03 -.117E+03 0.122E+03   -.119E+03 0.128E+03 -.122E+03   -.334E+01 -.110E+02 -.612E+00
   0.117E+03 -.118E+03 0.125E+03   -.113E+03 0.129E+03 -.125E+03   -.326E+01 -.111E+02 -.627E+00
   -.248E+02 -.222E+03 -.110E+02   0.279E+02 0.232E+03 0.126E+02   -.313E+01 -.101E+02 -.162E+01
   0.111E+03 -.118E+03 0.127E+03   -.107E+03 0.129E+03 -.126E+03   -.336E+01 -.111E+02 -.723E+00
   -.249E+02 -.222E+03 -.109E+02   0.279E+02 0.233E+03 0.125E+02   -.312E+01 -.101E+02 -.162E+01
   0.111E+03 -.118E+03 0.127E+03   -.107E+03 0.129E+03 -.126E+03   -.336E+01 -.111E+02 -.730E+00
   0.226E+02 -.286E+02 -.364E+01   -.227E+02 0.285E+02 0.377E+01   0.128E+00 -.302E-01 -.568E-01
   0.222E+02 -.303E+02 -.340E+01   -.224E+02 0.302E+02 0.353E+01   0.139E+00 -.442E-01 -.613E-01
 -----------------------------------------------------------------------------------------------
   0.491E+02 0.307E+02 0.360E+02   0.140E-11 -.503E-11 0.101E-11   -.492E+02 -.307E+02 -.361E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34445      1.41017      1.36204         0.039294     -0.006200      0.020790
      1.28412      1.34363     10.39105         0.008925     -0.010543     -0.002837
      1.30766     10.38618      1.29934         0.039304     -0.006760      0.020665
      1.24758     10.31959     10.32846         0.008692     -0.010946     -0.004257
     10.35093      1.36073      1.28931        -0.012114      0.013104      0.031993
     10.29371      1.31136     10.34734        -0.029881     -0.002025     -0.008390
     10.31446     10.33605      1.22793        -0.015719      0.011641      0.019776
     10.25679     10.28675     10.28463        -0.032318     -0.002937     -0.010999
      7.64967      7.68185      1.25958        -0.054377      0.015493      0.007705
      7.60618      7.60530     10.33013        -0.016678      0.022713      0.017937
      7.61206     16.65784      1.19537        -0.051471      0.008727      0.018169
      7.56917     16.58116     10.26789        -0.017295      0.019487      0.017720
     16.66144      7.64028      1.22788         0.011162      0.008137      0.051731
     16.62860      7.57433     10.26573         0.019767      0.008392      0.007146
     16.62549     16.61573      1.16509         0.009931      0.007337      0.052151
     16.59222     16.55006     10.20323         0.019262      0.008396      0.007452
      7.68939      1.20904      7.61351        -0.001380      0.038647     -0.026835
      7.68216      1.24076     16.61717        -0.033539      0.006533     -0.004137
      7.65270     10.18387      7.54983         0.000217      0.038687     -0.019703
      7.64585     10.21625     16.55484        -0.033094      0.005633     -0.003073
     16.73983      1.26290      7.54830         0.028837     -0.001394     -0.034645
     16.69481      1.20454     16.57328         0.023447      0.003234     -0.015134
     16.70279     10.23837      7.48550         0.032713     -0.001436     -0.034179
     16.65791     10.18023     16.51065         0.025306      0.003995     -0.015041
      1.36415      7.61082      7.72895         0.011214      0.012743     -0.016238
      1.30353      7.54976     16.75142         0.047553     -0.000247      0.009902
      1.32743     16.58650      7.66647         0.010117      0.011083     -0.017495
      1.26691     16.52546     16.68878         0.047593     -0.001656      0.009128
     10.40249      7.67024      7.69273         0.007384     -0.025927     -0.003283
     10.31870      7.51377     16.69406         0.000889     -0.008882      0.015405
     10.36606     16.64611      7.63261         0.006944     -0.031140     -0.023367
     10.28203     16.48930     16.63092         0.001929     -0.009545      0.015894
      5.66994      5.82486      5.80973         0.009063      0.011979      0.006165
      5.72138      5.71441     14.84307        -0.026032      0.014049      0.016942
      5.63206     14.80005      5.74746         0.015007      0.015632      0.005686
      5.68468     14.69014     14.78050        -0.026084      0.013385      0.015186
     14.79357      5.73857      5.76603         0.010589     -0.004114     -0.025219
     14.73606      5.68086     14.78682         0.005433      0.001068      0.021942
     14.75743     14.71352      5.70356         0.007695     -0.002084     -0.025317
     14.69941     14.65633     14.72424         0.006793      0.001494      0.021943
      3.03755      3.14585      5.79014        -0.025299      0.012526     -0.016954
      2.98954      3.08302     14.81562        -0.002503     -0.004592      0.037643
      3.00074     12.12134      5.72763        -0.024713      0.011374     -0.018143
      2.95285     12.05890     14.75291        -0.001584     -0.005971      0.037450
     12.15046      3.06249      5.73483        -0.033679      0.025923     -0.008302
     12.00510      3.04754     14.76951        -0.014387      0.009031      0.005110
     12.11397     12.03622      5.67116        -0.034226      0.034753     -0.005354
     11.96850     12.02306     14.70706        -0.013688      0.009167      0.004491
      3.12469      5.71346      3.01930        -0.010719      0.014578     -0.014949
      3.08492      5.64335     12.06626         0.013358      0.003366     -0.028196
      3.08776     14.68918      2.95649        -0.008297      0.012353     -0.014507
      3.04831     14.61890     12.00366         0.012832      0.002902     -0.028215
     12.15334      5.65936      2.98334         0.028594     -0.016965     -0.020866
     12.10170      5.63318     12.03575        -0.019335     -0.012573      0.003995
     12.11775     14.63286      2.91954         0.021244      0.001129     -0.014760
     12.06537     14.60875     11.97358        -0.021412     -0.010509      0.004073
      5.82441      3.07893      3.18859        -0.045625     -0.024866     -0.032649
      5.77214      2.97675     12.25084         0.002698     -0.027491     -0.022589
      5.78836     12.05380      3.12632        -0.049409     -0.021390     -0.032610
      5.73572     11.95234     12.18822         0.000397     -0.027651     -0.022156
     14.85311      3.01155      3.12388         0.022618     -0.001659      0.017848
     14.78638      2.96362     12.17012         0.015615     -0.018120      0.005754
     14.81636     11.98641      3.06119         0.024627     -0.000801      0.018120
     14.74991     11.93934     12.10771         0.014685     -0.019578      0.006147
      2.06501      4.33125     17.98285         0.027224     -0.016149      0.024738
      2.11303      4.40069      8.97188         0.010847     -0.012363     -0.015265
      2.02834     13.30667     17.92025         0.030156     -0.019324      0.023350
      2.07657     13.37601      8.90929         0.011755     -0.014838     -0.016192
     11.06563      4.29209     17.93863        -0.020743      0.012321      0.018308
     11.15916      4.36054      8.96914        -0.030157      0.031308     -0.008059
     11.02885     13.26657     17.87593        -0.016591      0.013468      0.015421
     11.12295     13.33551      8.90673        -0.025273      0.024730     -0.003676
      6.75499      4.48785     -0.02999        -0.041933     -0.027636     -0.000127
      6.66145      4.41407      9.03773        -0.036792     -0.065140     -0.030285
      6.71794     13.46278     -0.09323        -0.042981     -0.029419      0.005503
      6.62438     13.38917      8.97511        -0.035148     -0.069475     -0.028761
     15.75549      4.44431     -0.08677         0.060593      0.009945     -0.018191
     15.70863      4.37108      8.94874         0.048720      0.014333     -0.052466
     15.71866     13.41954     -0.14925         0.060961      0.007603     -0.018896
     15.67250     13.34632      8.88632         0.043400      0.012142     -0.052724
      8.95058      2.14820      4.31995         0.009971     -0.024991      0.011103
      8.88999      2.11946     13.39403        -0.046440      0.009040      0.047669
      8.91465     11.12238      4.25705         0.008351     -0.025880      0.012566
      8.85340     11.09502     13.33151        -0.043785      0.006837      0.048069
     17.95466      2.13888      4.31359         0.036915     -0.026705      0.035484
     17.89518      2.07678     13.33901         0.043144     -0.003638      0.046668
     17.91774     11.11441      4.25104         0.040501     -0.027466      0.034236
     17.85848     11.05265     13.27643         0.045274     -0.007013      0.046550
      8.94012      6.66040      4.37500        -0.033171      0.005628     -0.056198
      8.89264      6.55341     13.45293        -0.015643     -0.023867     -0.011540
      8.90292     15.63549      4.31203        -0.036064      0.003129     -0.048724
      8.85605     15.52919     13.39037        -0.019873     -0.026207     -0.011184
     17.94643      6.58981      4.36839         0.053884     -0.001492     -0.015573
     17.89798      6.52496     13.39515         0.027056     -0.005436      0.011462
     17.90996     15.56553      4.30592         0.052098     -0.003702     -0.017344
     17.86141     15.50062     13.33271         0.025342     -0.006183      0.009711
      4.39948      8.91536      2.14372        -0.008119      0.051498     -0.009579
      4.34912      8.83181     11.14956        -0.005316      0.014649      0.004923
      4.36228     17.89159      2.08097        -0.001736      0.050106     -0.008039
      4.31247     17.80808     11.08707        -0.005176      0.012273      0.007423
     13.39892      8.86342      2.09499         0.035499      0.006032      0.000662
     13.35839      8.82092     11.09686         0.050003     -0.000992     -0.009865
     13.36326     17.83975      2.03178         0.034495      0.004718      0.001491
     13.32180     17.79733     11.03440         0.049858     -0.004197     -0.008067
      4.47353      8.92400      6.66317        -0.043974     -0.004339     -0.028316
      4.42901      8.85157     15.68657        -0.008988      0.007245      0.042994
      4.50956     -0.05188      6.72599        -0.036992     -0.010146     -0.030130
      4.46563     -0.12465     15.74913        -0.010388      0.004624      0.042729
     13.49540      8.86196      6.61204         0.036347     -0.027258     -0.022685
     13.43856      8.81322     15.63330         0.011131     -0.016060      0.015555
     13.45984     17.83849      6.55047         0.032085     -0.026401     -0.029997
     13.47535     -0.16297     15.69552         0.011162     -0.017199      0.018577
      4.45748      2.19290      0.00348        -0.006192     -0.002520      0.026994
      4.37597      2.13139      9.03392         0.027269      0.019125      0.027332
      4.42078     11.16824     -0.05905        -0.005825     -0.002629      0.028101
      4.33945     11.10652      8.97095         0.027477      0.021133      0.029729
     13.45919      2.14873     -0.04827         0.015187      0.004066     -0.010907
     13.39986      2.10033      8.96978         0.027754      0.005610     -0.019635
     13.42212     11.12359     -0.11014         0.019824      0.005831     -0.013758
     13.36358     11.07511      8.90687         0.024632      0.007389     -0.016363
      2.18553     -0.03726      4.46696        -0.003107      0.007829     -0.052468
      2.13784     -0.09885     13.48678         0.010287      0.004651      0.019305
      2.14900      8.93907      4.40428        -0.001832      0.006861     -0.053153
      2.10128      8.87744     13.42412         0.012092      0.005163      0.018718
     11.10150     17.84662      4.29080        -0.055163      0.000788     -0.031066
     11.13924     -0.12606     13.43640        -0.037340     -0.008237      0.027876
     11.13704      8.86989      4.35321        -0.050774      0.002137     -0.032749
     11.10242      8.85022     13.37375        -0.031436     -0.010979      0.026940
      6.69031      8.92538      4.37782        -0.044965     -0.017571     -0.033708
      6.63091      8.82751     13.40751         0.008648     -0.001568     -0.008922
      6.72648     -0.05017      4.44059        -0.042988     -0.025445     -0.039909
      6.59433     17.80366     13.34493         0.009601      0.001092     -0.007665
     15.69336      8.85883      4.33048         0.046415      0.002543     -0.003712
     15.63649      8.80086     13.35248         0.024479     -0.018524      0.006810
     15.65715     17.83497      4.26785         0.044420      0.004360     -0.001676
     15.59998     17.77707     13.28983         0.024222     -0.018051      0.006627
     -0.00342      4.45164      2.19209         0.015619     -0.010332      0.004843
     -0.05299      4.38583     11.22081         0.006847     -0.010694      0.030702
     -0.04028     13.42691      2.12964         0.016311     -0.009126      0.003803
     -0.08971     13.36135     11.15826         0.008615     -0.010225      0.030881
      9.00329      4.41519      2.14802         0.015294      0.006162     -0.068390
      8.94884      4.34867     11.17696         0.006593      0.009470      0.064705
      8.96652     13.38936      2.08480         0.013006      0.012035     -0.060658
      8.91199     13.32419     11.11475         0.005137      0.009636      0.060513
      8.85429      4.34283     15.69884        -0.000430     -0.000622     -0.008312
      8.81776     13.31838     15.63614         0.000005     -0.001262     -0.008574
     17.91083      4.37043      6.62758         0.006272     -0.022045     -0.039296
     17.85997      4.30687     15.64301         0.020838     -0.008045      0.021661
     17.87432     13.34574      6.56505         0.009106     -0.020852     -0.040225
     17.82345     13.28235     15.58046         0.019822     -0.007013      0.022127
      4.43844      6.62915      8.91701        -0.014067      0.011578      0.039701
      4.38402      6.58255     17.94737        -0.013750      0.007567      0.018422
      4.40156     15.60499      8.85471        -0.011247      0.009243      0.036272
      4.34732     15.55806     17.88444        -0.017565      0.009992      0.020141
     13.47058      6.59894      8.88331         0.019951      0.012676     -0.003723
     13.39014      6.53854     17.89624         0.028271     -0.008615      0.015545
     13.43471     15.57469      8.82097         0.015630      0.015594     -0.000702
     13.35372     15.51409     17.83322         0.028170     -0.006252      0.014099
      0.16684      0.18025      0.15258         0.015984     -0.003596     -0.001061
      0.11272      0.11481      9.17482         0.015554     -0.009698     -0.017430
      0.13011      9.15655      0.09006         0.015024     -0.003525     -0.001639
      0.07589      9.09113      9.11207         0.017248     -0.009689     -0.016718
      9.16765      0.14123      0.08236        -0.026037     -0.010786      0.013197
      9.10663      0.08188      9.12662         0.001256      0.004095      0.009713
      9.13148      9.11734      0.02116        -0.028328     -0.011974      0.007433
      9.07034      9.05775      9.06285        -0.002540      0.002441      0.013443
      4.44018      4.44507      4.45898        -0.037102     -0.014738     -0.012508
      4.39853      4.36335     13.49459        -0.012015     -0.000360      0.011247
      4.40330     13.41978      4.39611        -0.037842     -0.011114     -0.011655
      4.36194     13.33879     13.43207        -0.011999      0.001316      0.010246
     13.47359      4.37496      4.40905         0.039667      0.013662     -0.019787
     13.40439      4.33494     13.44103         0.011634     -0.005742      0.001142
     13.43727     13.34834      4.34671         0.040485      0.024035     -0.025383
     13.36782     13.30999     13.37841         0.012093     -0.001883      0.003314
      3.23277      3.22518      7.99867        -0.014695      0.006312     -0.000489
      3.17948      3.14086     17.02675         0.023111     -0.010703      0.014734
      3.19602     12.20025      7.93605        -0.013781      0.006134      0.001296
      3.14270     12.11604     16.96387         0.024348     -0.010992      0.020219
     12.22094      3.20311      7.94354         0.053737     -0.061368     -0.040660
     12.17310      3.10050     16.98070         0.009449     -0.005828      0.012003
     12.18455     12.17746      7.87946         0.049177     -0.053201     -0.023773
     12.13702     12.07545     16.91798         0.006392     -0.004017      0.014753
      5.63070      5.63386      8.06002         0.014392     -0.021972     -0.035934
      5.59088      5.61048     17.09750         0.019927     -0.033457     -0.021495
      5.59364     14.60904      7.99783         0.010607     -0.020628     -0.035744
      5.55381     14.58578     17.03470         0.023109     -0.035081     -0.021823
     14.65184      5.61350      8.01539         0.005774     -0.001183     -0.013668
     14.58805      5.56098     17.03668         0.001946     -0.009366     -0.012238
     14.61554     14.58897      7.95313         0.008668      0.000131     -0.015549
     14.55172     14.53638     16.97398         0.000334     -0.009686     -0.013336
      5.64356      3.31068      0.98055        -0.043568     -0.008700      0.006362
      5.55315      3.25472     10.03998        -0.022019     -0.003943      0.014917
      5.60710     12.28583      0.91848        -0.046040     -0.010374      0.000230
      5.51616     12.22974      9.97759        -0.022680     -0.003194      0.011267
     14.64269      3.26855      0.92349        -0.006698      0.004008      0.028209
     14.58120      3.20399      9.95797         0.022677      0.043662      0.035806
     14.60593     12.24371      0.86114        -0.008212      0.004132      0.025640
     14.54496     12.17937      9.89574         0.020000      0.038979      0.027670
      3.25124      5.76085      0.76476        -0.017112      0.017920     -0.011623
      3.19895      5.70724      9.79575        -0.025983      0.010807     -0.007133
      3.21481     14.73624      0.70198        -0.018885      0.016708     -0.011327
      3.16219     14.68273      9.73306        -0.025936      0.009751     -0.005112
     12.25267      5.72267      0.71742        -0.036307     -0.006138      0.007525
     12.24363      5.65972      9.76765        -0.033134      0.019319      0.048874
     12.21640     14.69746      0.65391        -0.036218     -0.005728      0.010088
     12.20792     14.63570      9.70586        -0.043484      0.009093      0.038398
      8.05817      3.30842      3.15891        -0.064622     -0.014252      0.010593
      7.99882      3.23695     12.17262        -0.020488     -0.002113     -0.019089
      8.02202     12.28200      3.09635        -0.063309     -0.004950      0.001021
      7.96226     12.21211     12.11019        -0.024271      0.000657     -0.018932
     17.06987      3.25452      3.08958         0.031999      0.007232     -0.014738
     17.01076      3.19507     12.11646         0.008182      0.000846      0.001360
     17.03283     12.22962      3.02673         0.035049      0.008291     -0.014539
     16.97401     12.17070     12.05387         0.010421      0.001067      0.001224
      7.94897      5.55013      5.62050        -0.114215      0.020389     -0.024228
      7.95588      5.47747     14.68183        -0.035277      0.017798     -0.001739
      7.91146     14.52414      5.55892        -0.102633      0.023451     -0.033805
      7.91922     14.45299     14.61925        -0.034612      0.019049     -0.001942
     17.02211      5.51389      5.60981        -0.000117      0.004022     -0.030579
     16.96761      5.44976     14.63241        -0.015302      0.024691     -0.030240
     16.98584     14.48911      5.54708        -0.001000      0.005448     -0.031105
     16.93109     14.42539     14.56999        -0.015277      0.024207     -0.031091
      0.89088      5.59357      3.22823         0.001149      0.001597      0.005282
      0.84283      5.52772     12.25594         0.006642     -0.005304      0.005485
      0.85405     14.56897      3.16566         0.000983      0.001371      0.005720
      0.80605     14.50327     12.19328         0.008081     -0.004576      0.007595
      9.90431      5.53965      3.19833        -0.001576      0.015590      0.006453
      9.85006      5.49364     12.20007        -0.007848     -0.015211     -0.009674
      9.86745     14.51415      3.13549        -0.000264      0.015911      0.005992
      9.81334     14.46920     12.13785        -0.007605     -0.016184     -0.011878
      0.78583      3.23897      5.75891         0.008262     -0.014753     -0.014304
      0.73565      3.17695     14.77785         0.016081     -0.025054      0.004223
      0.74916     12.21430      5.69630         0.008522     -0.015142     -0.014198
      0.69911     12.15250     14.71524         0.015659     -0.024475      0.004456
      9.86283      3.21903      5.64958        -0.027788      0.018584      0.017839
      9.74487      3.14621     14.72712        -0.009786     -0.038666      0.005896
      9.82654     12.19268      5.58682        -0.028763      0.020834      0.018687
      9.70839     12.12168     14.66464        -0.010634     -0.038941      0.005515
      3.26177      7.90663      3.27947         0.012138      0.011098      0.023694
      3.20601      7.84069     12.29621         0.009334     -0.007925      0.007631
      3.22483     16.88287      3.21686         0.012285      0.004830      0.021755
      3.16907     16.81657     12.23370         0.011753     -0.008407      0.005531
     12.26342      7.84970      3.23697         0.014158     -0.038963     -0.006842
     12.20319      7.82912     12.23402         0.004590     -0.023720      0.000562
     12.22775     16.82589      3.17403         0.009860     -0.046327     -0.006633
     12.16641     16.80523     12.17176         0.009192     -0.024284     -0.004672
      5.75020      8.04712      5.58809        -0.007387      0.033644      0.035460
      5.67899      7.95225     14.61037        -0.034508     -0.010623      0.036718
      5.71325     17.02314      5.52555        -0.008945      0.036449      0.035805
      5.64227     16.92819     14.54766        -0.032856     -0.009941      0.036759
     14.74582      7.97392      5.53252         0.010662     -0.012972     -0.005010
     14.67807      7.91563     14.54568        -0.009014     -0.004972      0.027985
     14.70998     16.94964      5.47040         0.008678     -0.007336     -0.003927
     14.64178     16.89140     14.48307        -0.010459     -0.002382      0.027438
      3.27819      0.94026      5.68035        -0.012668     -0.017568     -0.038183
      3.23861      0.87393     14.69601         0.008156     -0.002527     -0.005433
      3.24200      9.91614      5.61780        -0.013906     -0.019028     -0.039955
      3.20194      9.84996     14.63342         0.008952     -0.001739     -0.005399
     12.26260      0.85962      5.64407         0.004840     -0.014280      0.026811
     12.23166      0.83459     14.65597         0.012009      0.025196     -0.001465
     12.22497      9.83473      5.58079         0.005612     -0.014541      0.027208
     12.19512      9.81050     14.59356         0.009433      0.024134     -0.003422
      5.72900      0.82600      3.25950        -0.021634     -0.019994     -0.025477
      5.68890      0.71735     12.26422        -0.018462      0.011834     -0.023937
      5.69323      9.80142      3.19702        -0.025985     -0.016692     -0.028861
      5.65212      9.69322     12.20150        -0.016915      0.014245     -0.022581
     14.74160      0.75831      3.20331        -0.038461      0.016165     -0.015733
     14.68745      0.70598     12.22502         0.004080      0.027539     -0.013647
     14.70417      9.73393      3.14095        -0.036391      0.018920     -0.015835
     14.65086      9.68191     12.16252         0.001878      0.027652     -0.017511
      7.67732      7.73666      3.50428        -0.002525      0.015804     -0.041537
      7.63360      7.63393     12.55800        -0.015732      0.012707     -0.008180
      7.64016     16.71259      3.44145        -0.003495      0.019181     -0.041053
      7.59711     16.61010     12.49552        -0.016338      0.011072     -0.007618
     16.69854      7.67943      3.46910         0.039382     -0.051881     -0.028562
     16.64105      7.61016     12.50268         0.025796     -0.008465     -0.023892
     16.66215     16.65525      3.40644         0.038519     -0.051568     -0.027637
     16.60442     16.58613     12.44020         0.027277     -0.009521     -0.024225
      1.17006      1.16492      3.37378         0.032818      0.011107      0.011023
      1.11210      1.10574     12.40139         0.028409     -0.008862     -0.000088
      1.13339     10.14107      3.31080         0.033720      0.008685      0.016580
      1.07562     10.08173     12.33867         0.027350     -0.007515      0.000887
     10.15014      1.09122      3.29949         0.005629      0.007764     -0.046386
     10.10872      1.07688     12.34786         0.013899     -0.005611     -0.000622
     10.11408     10.06585      3.23562        -0.002754      0.011529     -0.037067
     10.07234     10.05277     12.28497         0.009519     -0.006991      0.003498
      1.09263      7.79130      5.48763         0.006956      0.015886      0.002783
      1.04369      7.72855     14.50968         0.003268      0.017293      0.015233
      1.05590     16.76745      5.42479         0.006336      0.012245      0.007594
      1.00695     16.70444     14.44705         0.004301      0.017298      0.015837
     10.04616      7.74559      5.46519         0.006080      0.041804      0.041349
     10.05360      7.68335     14.45413        -0.034952      0.015912      0.017959
     10.00910     16.72165      5.40178         0.011470      0.043270      0.048670
     10.01675     16.65927     14.39119        -0.031931      0.017359      0.020581
      7.70299      1.15343      5.31392        -0.033177      0.004991      0.011456
      7.61834      1.08272     14.32436        -0.001225      0.036047      0.001938
      7.66710     10.12826      5.25161        -0.033828      0.005605      0.006644
      7.58167     10.05863     14.26190        -0.000525      0.037011      0.002691
     16.69258      1.09983      5.25316         0.025079      0.051702      0.000141
     16.63575      1.03790     14.28026         0.009663      0.040361      0.007272
     16.65570     10.07558      5.19070         0.026750      0.053678     -0.000586
     16.59905     10.01391     14.21781         0.011263      0.041040      0.006610
      3.61553      7.57452      7.65843         0.004212     -0.000258     -0.028402
      3.54608      7.54851     16.71773        -0.004218      0.023785     -0.007035
      3.57876     16.55064      7.59623         0.004479     -0.001368     -0.030040
      3.50955     16.52434     16.65486        -0.004838      0.022649     -0.007293
     12.62079      7.55981      7.65708         0.011494     -0.004290     -0.012161
     12.55796      7.51105     16.66784        -0.022164      0.005671     -0.019585
     12.58465     16.53596      7.59492         0.011110     -0.002166     -0.011254
     12.52147     16.48698     16.60480        -0.020749      0.004144     -0.018058
      3.35524      1.14890      1.17953         0.012162      0.009497     -0.012915
      3.28677      1.05965     10.19161        -0.010467      0.001873     -0.028645
      3.31810     10.12476      1.11732         0.020591      0.009093     -0.014886
      3.24999     10.03547     10.12878        -0.008815      0.001787     -0.029777
     12.35656      1.10099      1.12125        -0.013513     -0.002415      0.001189
     12.29125      1.03623     10.12128        -0.053174     -0.008067     -0.006559
     12.31904     10.07666      1.05945        -0.007334     -0.001051     -0.002674
     12.25347     10.01169     10.05886        -0.038561     -0.006989     -0.011576
      5.48717      1.09298      7.88898        -0.012858     -0.016091      0.004772
      5.45481      1.02819     16.90082        -0.013605      0.000054      0.024796
      5.45101     10.06871      7.82612        -0.017644     -0.015814      0.006824
      5.41884     10.00387     16.83828        -0.019543      0.002525      0.027603
     14.49750      1.08391      7.79826         0.026254     -0.010643     -0.023108
     14.46161      0.99556     16.84015         0.022912     -0.003145      0.014050
     14.46102     10.05874      7.73447         0.022295     -0.005892     -0.016094
     14.42511      9.97155     16.77761         0.020943     -0.002938      0.017973
      5.36842      7.69695      1.08118        -0.011738      0.027326      0.036028
      5.33577      7.61968     10.08059        -0.030896      0.005025     -0.000243
      5.33107     16.67299      1.01828        -0.008971      0.026046      0.035653
      5.29891     16.59558     10.01810        -0.030681      0.004785      0.001687
     14.37617      7.64810      1.03187         0.016334     -0.009051      0.007363
     14.35022      7.59953     10.04988        -0.003851      0.006889     -0.007673
     14.34032     16.62369      0.96855         0.011409     -0.006925      0.010599
     14.31362     16.57589      9.98789        -0.001312      0.003895     -0.012621
      7.73056      3.47500      7.71916         0.020590      0.036770      0.014798
      7.68362      3.47283     16.71075        -0.043173     -0.003640      0.042495
      7.69330     12.44937      7.65717         0.027878      0.043074      0.009111
      7.64709     12.44825     16.64782        -0.044603     -0.004789      0.042966
     16.74040      3.49503      7.63663         0.011485     -0.012347      0.006777
     16.69144      3.43535     16.65607        -0.009826     -0.003246      0.024951
     16.70382     12.47051      7.57381         0.011175     -0.014157      0.008233
     16.65481     12.41098     16.59345        -0.009577     -0.004113      0.025629
      1.15506      3.46915      1.22815         0.014545      0.012277      0.011799
      1.10001      3.40168     10.25382         0.023410      0.012163      0.007047
      1.11850     12.44490      1.16568         0.014764      0.011526      0.011344
      1.06344     12.37743     10.19127         0.023804      0.011174      0.007284
     10.14974      3.42487      1.18534         0.015831      0.012982     -0.017438
     10.09671      3.36713     10.19781        -0.040088     -0.021677      0.034234
     10.11338     12.39913      1.12264         0.014287      0.019437     -0.017517
     10.05947     12.34185     10.13633        -0.029240     -0.009425      0.020034
      7.90802      5.40846      1.15987        -0.015627      0.001436     -0.027841
      7.85777      5.33111     10.16433         0.006466      0.003159     -0.030513
      7.87116     14.38305      1.09683        -0.015160      0.003092     -0.026220
      7.82062     14.30650     10.10175         0.007374      0.001388     -0.027069
     16.91151      5.36647      1.09284         0.030897      0.000004      0.003470
     16.86355      5.30046     10.12025         0.024858      0.004189      0.005783
     16.87498     14.34168      1.03002         0.030482      0.000869      0.004824
     16.82692     14.27593     10.05768         0.026599      0.006875      0.006896
      1.06863      5.34629      7.71465         0.017789      0.004377      0.002821
      1.01852      5.28118     16.73280         0.035021     -0.015358      0.008962
      1.03207     14.32174      7.65218         0.018256      0.003305      0.001853
      0.98207     14.25670     16.67013         0.035462     -0.015413      0.009119
     10.07171      5.36747      7.71488        -0.066776      0.012577     -0.024811
     10.01995      5.24552     16.68630         0.012260     -0.004909      0.025499
     10.03439     14.34214      7.65224        -0.060406      0.014604     -0.020711
      9.98360     14.22069     16.62386         0.010503     -0.004608      0.023896
      8.90799      4.41418      6.66983         0.008058     -0.110591      0.071239
      8.87173     13.38777      6.60715        -0.010693     -0.101350      0.074843
 -----------------------------------------------------------------------------------
    total drift:                               -0.032583     -0.007171     -0.039721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.08747591 eV

  energy  without entropy=    -2609.01845481  energy(sigma->0) =    -2609.05296536
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0678: real time    1.2045


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time  105.7069: real time  313.1367
    FEWALD:  cpu time    0.0290: real time    0.0306
    GENKIN:  cpu time    0.1130: real time    0.1136
    ORTHCH:  cpu time  125.4339: real time  129.2870
    CHARGE:  cpu time   15.0487: real time   15.0729
     LOOP+:  cpu time37719.4708: real time38695.1266


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0218: real time    1.0296
    SETDIJ:  cpu time    0.0650: real time    0.0662
    TRIAL :  cpu time  492.8971: real time  502.2930
    CORREC:  cpu time  114.0477: real time  119.7733
    CHARGE:  cpu time   15.0507: real time   15.0583
    --------------------------------------------
      LOOP:  cpu time  623.8102: real time  638.9541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1258783E+01  (-0.4232324E+00)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9557227 magnetization     201.5048397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123285.76621494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.76191264
  PAW double counting   =    309794.65593947  -316201.86131022
  entropy T*S    EENTRO =        -0.07457917
  eigenvalues    EBANDS =    -40511.65338069
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2607.82861360 eV

  energy without entropy =    -2607.75403443  energy(sigma->0) =    -2607.79132402


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0260
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  492.4861: real time  502.4939
    CORREC:  cpu time  114.0777: real time  119.6438
    CHARGE:  cpu time   15.1827: real time   15.2203
    --------------------------------------------
      LOOP:  cpu time  622.8473: real time  638.4973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4213732E+00  (-0.4094804E+00)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      858.0054032 magnetization     201.5085340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123294.37041710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.03961492
  PAW double counting   =    309804.88775565  -316213.26939013
  entropy T*S    EENTRO =        -0.07076494
  eigenvalues    EBANDS =    -40502.56643223
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.24998682 eV

  energy without entropy =    -2608.17922188  energy(sigma->0) =    -2608.21460435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0248: real time    1.0320
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  491.6153: real time  502.2639
    CORREC:  cpu time  114.0977: real time  119.6887
    CHARGE:  cpu time   15.0117: real time   15.0644
    --------------------------------------------
      LOOP:  cpu time  621.8345: real time  638.1690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4093572E+00  (-0.1633396E+00)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9935974 magnetization     201.5072265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123306.17505685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.35128453
  PAW double counting   =    309811.39498866  -316220.71881060
  entropy T*S    EENTRO =        -0.06926093
  eigenvalues    EBANDS =    -40490.54444603
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.65934399 eV

  energy without entropy =    -2608.59008306  energy(sigma->0) =    -2608.62471353


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0268: real time    1.0359
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  492.0132: real time  502.8712
    CORREC:  cpu time  118.0651: real time  119.3939
    CHARGE:  cpu time   15.0247: real time   15.0363
    --------------------------------------------
      LOOP:  cpu time  626.2158: real time  638.4564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1632193E+00  (-0.1439396E+00)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9653049 magnetization     201.5065548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123305.00316790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.31706679
  PAW double counting   =    309794.13422980  -316202.91925234
  entropy T*S    EENTRO =        -0.06901222
  eigenvalues    EBANDS =    -40492.38563990
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.82256325 eV

  energy without entropy =    -2608.75355103  energy(sigma->0) =    -2608.78805714


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0234
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  490.7754: real time  502.5222
    CORREC:  cpu time  110.1982: real time  120.2495
    CHARGE:  cpu time   15.0997: real time   15.1247
    --------------------------------------------
      LOOP:  cpu time  617.1742: real time  639.0416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433764E+00  (-0.5252440E-01)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9612142 magnetization     201.5074347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123300.39491231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17086706
  PAW double counting   =    309765.97398124  -316173.88130323
  entropy T*S    EENTRO =        -0.07024852
  eigenvalues    EBANDS =    -40497.86902146
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.96593969 eV

  energy without entropy =    -2608.89569117  energy(sigma->0) =    -2608.93081543


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0255
    SETDIJ:  cpu time    0.0650: real time    0.0667
    TRIAL :  cpu time  491.2793: real time  502.6598
    CORREC:  cpu time  109.4834: real time  119.5443
    CHARGE:  cpu time   15.0637: real time   15.0837
    --------------------------------------------
      LOOP:  cpu time  616.9152: real time  638.4273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5251952E-01  (-0.3872509E-01)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9655366 magnetization     201.5096712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.40590690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.10175494
  PAW double counting   =    309753.88547479  -316161.83962608
  entropy T*S    EENTRO =        -0.06997058
  eigenvalues    EBANDS =    -40499.79336867
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.01845921 eV

  energy without entropy =    -2608.94848863  energy(sigma->0) =    -2608.98347392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0128: real time    1.0199
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  497.2534: real time  502.8673
    CORREC:  cpu time  109.8513: real time  119.8661
    CHARGE:  cpu time   15.0717: real time   15.1156
    --------------------------------------------
      LOOP:  cpu time  623.2622: real time  638.9938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3873127E-01  (-0.1106598E-01)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9684865 magnetization     201.5110674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123297.64269452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.06564081
  PAW double counting   =    309746.89090013  -316155.15826753
  entropy T*S    EENTRO =        -0.06838283
  eigenvalues    EBANDS =    -40500.24626003
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.05719048 eV

  energy without entropy =    -2608.98880765  energy(sigma->0) =    -2609.02299906


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0237
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  493.1790: real time  502.7642
    CORREC:  cpu time  109.4714: real time  119.5554
    CHARGE:  cpu time   15.0777: real time   15.1038
    --------------------------------------------
      LOOP:  cpu time  618.8129: real time  638.5604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1099002E-01  (-0.1234548E-01)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9732855 magnetization     201.5123662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.07504596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.07223290
  PAW double counting   =    309746.91479512  -316155.28370471
  entropy T*S    EENTRO =        -0.06934805
  eigenvalues    EBANDS =    -40499.73153626
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.06818049 eV

  energy without entropy =    -2608.99883244  energy(sigma->0) =    -2609.03350647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0278
    SETDIJ:  cpu time    0.0670: real time    0.0664
    TRIAL :  cpu time  491.0004: real time  503.0341
    CORREC:  cpu time  109.6613: real time  119.7013
    CHARGE:  cpu time   15.0777: real time   15.1030
    --------------------------------------------
      LOOP:  cpu time  616.8322: real time  638.9916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232338E-01  (-0.5027711E-02)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9734549 magnetization     201.5127281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.59535453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.10512462
  PAW double counting   =    309751.78966789  -316160.24823328
  entropy T*S    EENTRO =        -0.06963739
  eigenvalues    EBANDS =    -40499.16582176
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08050387 eV

  energy without entropy =    -2609.01086648  energy(sigma->0) =    -2609.04568517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0252
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  492.7291: real time  502.9253
    CORREC:  cpu time  113.9547: real time  119.5868
    CHARGE:  cpu time   15.0897: real time   15.1466
    --------------------------------------------
      LOOP:  cpu time  622.8733: real time  638.8063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5020810E-02  (-0.4168803E-02)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9711987 magnetization     201.5127634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.78192175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.12041591
  PAW double counting   =    309755.47303847  -316163.89010238
  entropy T*S    EENTRO =        -0.06913171
  eigenvalues    EBANDS =    -40499.04077876
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08552468 eV

  energy without entropy =    -2609.01639297  energy(sigma->0) =    -2609.05095882


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0260
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  492.8221: real time  502.5274
    CORREC:  cpu time  109.7803: real time  119.8286
    CHARGE:  cpu time   15.0027: real time   15.0537
    --------------------------------------------
      LOOP:  cpu time  618.6919: real time  638.5496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4145061E-02  (-0.2272195E-02)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9692967 magnetization     201.5127535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.85135473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13072822
  PAW double counting   =    309760.98138521  -316169.28994729
  entropy T*S    EENTRO =        -0.06929195
  eigenvalues    EBANDS =    -40499.09481067
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08966974 eV

  energy without entropy =    -2609.02037779  energy(sigma->0) =    -2609.05502376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0138: real time    1.0207
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  493.2280: real time  502.4152
    CORREC:  cpu time  118.5290: real time  119.8142
    CHARGE:  cpu time   14.9807: real time   14.9924
    --------------------------------------------
      LOOP:  cpu time  627.8276: real time  638.3609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2271228E-02  (-0.1352992E-02)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9680746 magnetization     201.5128290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.85076450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13025303
  PAW double counting   =    309765.74938310  -316174.02283281
  entropy T*S    EENTRO =        -0.06919123
  eigenvalues    EBANDS =    -40499.13214907
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09194097 eV

  energy without entropy =    -2609.02274973  energy(sigma->0) =    -2609.05734535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0338: real time    1.0409
    SETDIJ:  cpu time    0.0660: real time    0.0670
    TRIAL :  cpu time  492.0202: real time  502.9039
    CORREC:  cpu time  114.7506: real time  120.3564
    CHARGE:  cpu time   15.1527: real time   15.1737
    --------------------------------------------
      LOOP:  cpu time  623.0343: real time  639.5872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1352017E-02  (-0.5954121E-03)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9677178 magnetization     201.5127840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.91859359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.12688151
  PAW double counting   =    309768.79307360  -316177.06624013
  entropy T*S    EENTRO =        -0.06946397
  eigenvalues    EBANDS =    -40499.06268438
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09329298 eV

  energy without entropy =    -2609.02382901  energy(sigma->0) =    -2609.05856100


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0478: real time    1.0548
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  497.2694: real time  503.1958
    CORREC:  cpu time  113.8987: real time  119.5627
    CHARGE:  cpu time   14.9977: real time   15.0101
    --------------------------------------------
      LOOP:  cpu time  627.2816: real time  638.9335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5955464E-03  (-0.5866317E-03)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9671939 magnetization     201.5128628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.86508760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.12292366
  PAW double counting   =    309769.71273425  -316178.00720131
  entropy T*S    EENTRO =        -0.06929301
  eigenvalues    EBANDS =    -40499.09125478
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09388853 eV

  energy without entropy =    -2609.02459552  energy(sigma->0) =    -2609.05924203


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time    1.0218: real time    1.0284
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  492.6631: real time  502.6254
    CORREC:  cpu time  114.2776: real time  119.9468
    CHARGE:  cpu time   15.0727: real time   15.1156
    --------------------------------------------
      LOOP:  cpu time  623.1063: real time  638.8290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5865823E-03  (-0.1506152E-03)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9669992 magnetization     201.5129556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.83906915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.11798053
  PAW double counting   =    309769.76942502  -316178.07905695
  entropy T*S    EENTRO =        -0.06917764
  eigenvalues    EBANDS =    -40499.09792278
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09447511 eV

  energy without entropy =    -2609.02529747  energy(sigma->0) =    -2609.05988629


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0245
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  495.4377: real time  502.7593
    CORREC:  cpu time  114.1576: real time  119.8546
    CHARGE:  cpu time   15.0727: real time   15.0786
    --------------------------------------------
      LOOP:  cpu time  625.7599: real time  638.8293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1506180E-03  (-0.1735991E-03)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9668487 magnetization     201.5131084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.78355099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.11753054
  PAW double counting   =    309768.86225891  -316177.16223226
  entropy T*S    EENTRO =        -0.06921576
  eigenvalues    EBANDS =    -40499.16291552
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09462573 eV

  energy without entropy =    -2609.02540997  energy(sigma->0) =    -2609.06001785


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0248
    SETDIJ:  cpu time    0.0760: real time    0.0775
    TRIAL :  cpu time  494.3918: real time  502.5218
    CORREC:  cpu time  114.5966: real time  120.1712
    CHARGE:  cpu time   15.0607: real time   15.1163
    --------------------------------------------
      LOOP:  cpu time  625.1450: real time  638.9578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1732882E-03  (-0.6574841E-04)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9670233 magnetization     201.5131664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.68166066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.11831689
  PAW double counting   =    309766.78399552  -316175.06172051
  entropy T*S    EENTRO =        -0.06924489
  eigenvalues    EBANDS =    -40499.28797572
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09479902 eV

  energy without entropy =    -2609.02555412  energy(sigma->0) =    -2609.06017657


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0255
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  493.3170: real time  503.6063
    CORREC:  cpu time  114.3286: real time  120.0050
    EDDIAG:  cpu time   90.2553: real time   92.0652
    CHARGE:  cpu time   15.1127: real time   15.1264
    --------------------------------------------
      LOOP:  cpu time  714.1024: real time  731.9411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6585359E-04  (-0.5012703E-04)
 number of electron    2882.0000209 magnetization     318.0000069
 augmentation part      857.9674028 magnetization     201.5131916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.56717699
  Ewald energy   TEWEN  =   -170658.15396732
  -Hartree energ DENC   =   -123298.68821868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.11976866
  PAW double counting   =    309765.84049805  -316174.11565286
  entropy T*S    EENTRO =        -0.06926006
  eigenvalues    EBANDS =    -40499.28547638
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09486487 eV

  energy without entropy =    -2609.02560481  energy(sigma->0) =    -2609.06023484


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.5963


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6937       2 -43.6596       3 -43.6928       4 -43.6596       5 -43.7060
       6 -43.7439       7 -43.7004       8 -43.7445       9 -46.0062      10 -46.0355
      11 -46.0101      12 -46.0358      13 -45.9468      14 -45.9182      15 -45.9472
      16 -45.9183      17 -46.0776      18 -45.8527      19 -46.0763      20 -45.8532
      21 -45.8570      22 -45.8327      23 -45.8561      24 -45.8319      25 -45.9049
      26 -45.8626      27 -45.9054      28 -45.8632      29 -46.0346      30 -45.8636
      31 -46.0394      32 -45.8641      33 -45.8785      34 -45.6673      35 -45.8825
      36 -45.6679      37 -45.6717      38 -45.6289      39 -45.6749      40 -45.6298
      41 -45.5833      42 -45.5375      43 -45.5826      44 -45.5365      45 -45.6973
      46 -45.5579      47 -45.6943      48 -45.5572      49 -45.6260      50 -45.6244
      51 -45.6276      52 -45.6253      53 -45.6668      54 -45.6342      55 -45.6714
      56 -45.6362      57 -45.6740      58 -45.6292      59 -45.6734      60 -45.6283
      61 -45.5764      62 -45.5825      63 -45.5730      64 -45.5822      65 -82.4217
      66 -82.3878      67 -82.4210      68 -82.3883      69 -82.4307      70 -82.4621
      71 -82.4302      72 -82.4662      73 -82.3959      74 -82.4786      75 -82.3950
      76 -82.4806      77 -82.3538      78 -82.3476      79 -82.3541      80 -82.3478
      81 -82.4698      82 -82.3994      83 -82.4709      84 -82.3992      85 -82.3761
      86 -82.3543      87 -82.3759      88 -82.3545      89 -82.3991      90 -82.4053
      91 -82.3976      92 -82.4055      93 -82.3716      94 -82.3597      95 -82.3719
      96 -82.3598      97 -82.3906      98 -82.3564      99 -82.3930     100 -82.3561
     101 -82.3130     102 -82.3346     103 -82.3124     104 -82.3340     105 -82.3884
     106 -82.3611     107 -82.3886     108 -82.3621     109 -82.3216     110 -82.3483
     111 -82.3207     112 -82.3481     113 -82.3768     114 -82.3035     115 -82.3745
     116 -82.3045     117 -82.3538     118 -82.3024     119 -82.3540     120 -82.3052
     121 -82.3620     122 -82.3481     123 -82.3602     124 -82.3479     125 -82.2445
     126 -82.3528     127 -82.2458     128 -82.3530     129 -76.4759     130 -76.3876
     131 -76.4773     132 -76.3881     133 -76.3636     134 -76.3476     135 -76.3641
     136 -76.3475     137 -76.4277     138 -76.4077     139 -76.4274     140 -76.4074
     141 -76.5117     142 -76.5100     143 -76.5105     144 -76.5109     145 -76.3906
     146 -76.3903     147 -76.3695     148 -76.3601     149 -76.3696     150 -76.3601
     151 -76.4430     152 -76.3941     153 -76.4432     154 -76.3947     155 -76.3894
     156 -76.3638     157 -76.3903     158 -76.3639     159 -71.2580     160 -71.2522
     161 -71.2584     162 -71.2528     163 -71.2930     164 -71.4262     165 -71.2932
     166 -71.4273     167 -71.2950     168 -71.2052     169 -71.2956     170 -71.2053
     171 -71.2604     172 -71.1974     173 -71.2605     174 -71.1983     175 -72.3811
     176 -72.3916     177 -72.3820     178 -72.3912     179 -72.4471     180 -72.3756
     181 -72.4474     182 -72.3757     183 -72.4518     184 -72.3343     185 -72.4524
     186 -72.3344     187 -72.3047     188 -72.2933     189 -72.3046     190 -72.2929
     191 -72.3814     192 -72.4346     193 -72.3808     194 -72.4358     195 -72.3416
     196 -72.3338     197 -72.3419     198 -72.3346     199 -72.3704     200 -72.3566
     201 -72.3706     202 -72.3565     203 -72.3585     204 -72.4517     205 -72.3575
     206 -72.4516     207 -72.4244     208 -72.3113     209 -72.4241     210 -72.3115
     211 -72.2734     212 -72.2510     213 -72.2737     214 -72.2514     215 -73.0266
     216 -72.2978     217 -73.0267     218 -72.2984     219 -72.2644     220 -72.2598
     221 -72.2647     222 -72.2599     223 -72.2827     224 -72.2626     225 -72.2830
     226 -72.2625     227 -72.3971     228 -72.3216     229 -72.3940     230 -72.3220
     231 -72.3218     232 -72.3108     233 -72.3222     234 -72.3108     235 -73.0781
     236 -72.3446     237 -73.0764     238 -72.3446     239 -72.3865     240 -72.3441
     241 -72.3870     242 -72.3437     243 -72.3329     244 -72.3413     245 -72.3298
     246 -72.3411     247 -72.4066     248 -72.3082     249 -72.4060     250 -72.3082
     251 -72.3178     252 -72.2917     253 -72.3164     254 -72.2910     255 -72.4133
     256 -72.3702     257 -72.4139     258 -72.3703     259 -72.3978     260 -72.3619
     261 -72.4005     262 -72.3626     263 -72.3806     264 -72.3355     265 -72.3811
     266 -72.3361     267 -72.3190     268 -72.3004     269 -72.3207     270 -72.3011
     271 -72.4383     272 -72.3445     273 -72.4362     274 -72.3446     275 -72.2941
     276 -72.2785     277 -72.2935     278 -72.2780     279 -72.4039     280 -72.3764
     281 -72.4039     282 -72.3771     283 -72.4812     284 -72.4132     285 -72.4843
     286 -72.4140     287 -72.3471     288 -72.3299     289 -72.3471     290 -72.3298
     291 -72.4189     292 -72.3618     293 -72.4149     294 -72.3619     295 -72.4696
     296 -72.3426     297 -72.4721     298 -72.3423     299 -72.3023     300 -72.2830
     301 -72.3031     302 -72.2837     303 -72.4103     304 -72.3445     305 -72.4102
     306 -72.3451     307 -72.3705     308 -72.3219     309 -72.3692     310 -72.3214
     311 -72.4211     312 -72.3999     313 -72.4206     314 -72.4010     315 -72.3726
     316 -72.3891     317 -72.3741     318 -72.3904     319 -72.4138     320 -72.3579
     321 -72.4153     322 -72.3574     323 -72.3500     324 -72.3324     325 -72.3512
     326 -72.3332     327 -72.3148     328 -72.3186     329 -72.3158     330 -72.3185
     331 -72.2552     332 -72.2782     333 -72.2544     334 -72.2782     335 -73.0942
     336 -72.3215     337 -73.0965     338 -72.3209     339 -72.2877     340 -72.2901
     341 -72.2879     342 -72.2904     343 -72.4044     344 -72.3807     345 -72.4043
     346 -72.3813     347 -72.4370     348 -72.5310     349 -72.4364     350 -72.5313
     351 -72.2999     352 -72.4087     353 -72.2985     354 -72.4089     355 -72.2450
     356 -72.2354     357 -72.2447     358 -72.2351     359 -72.2889     360 -72.2972
     361 -72.2891     362 -72.2971     363 -73.0548     364 -72.3135     365 -73.0515
     366 -72.3130     367 -79.0457     368 -79.0467
 
 
 
 E-fermi :   2.8597     XC(G=0):  -8.9773     alpha+bet : -9.3132


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0502      1.00000
      2     -55.0495      1.00000
      3     -54.1974      1.00000
      4     -54.1956      1.00000
      5     -54.1922      1.00000
      6     -54.1880      1.00000
      7     -54.1764      1.00000
      8     -54.1753      1.00000
      9     -54.1624      1.00000
     10     -54.1620      1.00000
     11     -54.1619      1.00000
     12     -54.1597      1.00000
     13     -54.1580      1.00000
     14     -54.1569      1.00000
     15     -54.1564      1.00000
     16     -54.1558      1.00000
     17     -54.1402      1.00000
     18     -54.1399      1.00000
     19     -54.1366      1.00000
     20     -54.1364      1.00000
     21     -54.1361      1.00000
     22     -54.1352      1.00000
     23     -54.1342      1.00000
     24     -54.1333      1.00000
     25     -54.1277      1.00000
     26     -54.1274      1.00000
     27     -54.1271      1.00000
     28     -54.1234      1.00000
     29     -54.1233      1.00000
     30     -54.1211      1.00000
     31     -54.1193      1.00000
     32     -54.1190      1.00000
     33     -54.1184      1.00000
     34     -54.1182      1.00000
     35     -54.1181      1.00000
     36     -54.1175      1.00000
     37     -54.1164      1.00000
     38     -54.1159      1.00000
     39     -54.1128      1.00000
     40     -54.1104      1.00000
     41     -54.1079      1.00000
     42     -54.1077      1.00000
     43     -54.1070      1.00000
     44     -54.1068      1.00000
     45     -54.1064      1.00000
     46     -54.1059      1.00000
     47     -54.0969      1.00000
     48     -54.0968      1.00000
     49     -54.0962      1.00000
     50     -54.0959      1.00000
     51     -54.0953      1.00000
     52     -54.0951      1.00000
     53     -54.0932      1.00000
     54     -54.0930      1.00000
     55     -54.0923      1.00000
     56     -54.0921      1.00000
     57     -54.0905      1.00000
     58     -54.0905      1.00000
     59     -54.0888      1.00000
     60     -54.0884      1.00000
     61     -54.0867      1.00000
     62     -54.0857      1.00000
     63     -54.0855      1.00000
     64     -54.0847      1.00000
     65     -54.0847      1.00000
     66     -54.0845      1.00000
     67     -54.0844      1.00000
     68     -54.0838      1.00000
     69     -54.0838      1.00000
     70     -54.0830      1.00000
     71     -54.0829      1.00000
     72     -54.0828      1.00000
     73     -54.0823      1.00000
     74     -54.0822      1.00000
     75     -54.0815      1.00000
     76     -54.0815      1.00000
     77     -54.0813      1.00000
     78     -54.0810      1.00000
     79     -54.0746      1.00000
     80     -54.0740      1.00000
     81     -54.0739      1.00000
     82     -54.0739      1.00000
     83     -54.0737      1.00000
     84     -54.0734      1.00000
     85     -54.0717      1.00000
     86     -54.0716      1.00000
     87     -54.0712      1.00000
     88     -54.0712      1.00000
     89     -54.0709      1.00000
     90     -54.0696      1.00000
     91     -54.0691      1.00000
     92     -54.0688      1.00000
     93     -54.0656      1.00000
     94     -54.0649      1.00000
     95     -54.0646      1.00000
     96     -54.0634      1.00000
     97     -54.0632      1.00000
     98     -54.0625      1.00000
     99     -54.0593      1.00000
    100     -54.0591      1.00000
    101     -54.0588      1.00000
    102     -54.0569      1.00000
    103     -54.0568      1.00000
    104     -54.0565      1.00000
    105     -54.0564      1.00000
    106     -54.0563      1.00000
    107     -54.0555      1.00000
    108     -54.0553      1.00000
    109     -54.0550      1.00000
    110     -54.0547      1.00000
    111     -54.0535      1.00000
    112     -54.0529      1.00000
    113     -54.0513      1.00000
    114     -54.0512      1.00000
    115     -54.0506      1.00000
    116     -54.0497      1.00000
    117     -54.0489      1.00000
    118     -54.0488      1.00000
    119     -54.0484      1.00000
    120     -54.0481      1.00000
    121     -54.0465      1.00000
    122     -54.0464      1.00000
    123     -54.0454      1.00000
    124     -54.0443      1.00000
    125     -54.0434      1.00000
    126     -54.0432      1.00000
    127     -54.0420      1.00000
    128     -54.0411      1.00000
    129     -54.0406      1.00000
    130     -54.0405      1.00000
    131     -54.0399      1.00000
    132     -54.0397      1.00000
    133     -54.0391      1.00000
    134     -54.0389      1.00000
    135     -54.0388      1.00000
    136     -54.0383      1.00000
    137     -54.0381      1.00000
    138     -54.0371      1.00000
    139     -54.0365      1.00000
    140     -54.0363      1.00000
    141     -54.0316      1.00000
    142     -54.0316      1.00000
    143     -54.0315      1.00000
    144     -54.0289      1.00000
    145     -54.0265      1.00000
    146     -54.0264      1.00000
    147     -54.0254      1.00000
    148     -54.0247      1.00000
    149     -54.0244      1.00000
    150     -54.0241      1.00000
    151     -54.0232      1.00000
    152     -54.0231      1.00000
    153     -54.0161      1.00000
    154     -54.0160      1.00000
    155     -54.0153      1.00000
    156     -54.0152      1.00000
    157     -54.0142      1.00000
    158     -54.0140      1.00000
    159     -54.0114      1.00000
    160     -54.0111      1.00000
    161     -54.0097      1.00000
    162     -54.0095      1.00000
    163     -54.0027      1.00000
    164     -54.0027      1.00000
    165     -54.0012      1.00000
    166     -54.0011      1.00000
    167     -53.9960      1.00000
    168     -53.9947      1.00000
    169     -53.9942      1.00000
    170     -53.9933      1.00000
    171     -53.9931      1.00000
    172     -53.9919      1.00000
    173     -53.9907      1.00000
    174     -53.9898      1.00000
    175     -53.9854      1.00000
    176     -53.9851      1.00000
    177     -53.9850      1.00000
    178     -53.9847      1.00000
    179     -53.9834      1.00000
    180     -53.9833      1.00000
    181     -53.9825      1.00000
    182     -53.9822      1.00000
    183     -53.9743      1.00000
    184     -53.9738      1.00000
    185     -53.9734      1.00000
    186     -53.9717      1.00000
    187     -53.9711      1.00000
    188     -53.9700      1.00000
    189     -53.9578      1.00000
    190     -53.9554      1.00000
    191     -53.9311      1.00000
    192     -53.9298      1.00000
    193     -53.8435      1.00000
    194     -53.8426      1.00000
    195     -38.6853      1.00000
    196     -38.6846      1.00000
    197     -38.6799      1.00000
    198     -38.6793      1.00000
    199     -38.6501      1.00000
    200     -38.6445      1.00000
    201     -38.6422      1.00000
    202     -38.6371      1.00000
    203     -38.6366      1.00000
    204     -38.6362      1.00000
    205     -38.6311      1.00000
    206     -38.6302      1.00000
    207     -38.6176      1.00000
    208     -38.6171      1.00000
    209     -38.6032      1.00000
    210     -38.6032      1.00000
    211     -38.5961      1.00000
    212     -38.5961      1.00000
    213     -38.5742      1.00000
    214     -38.5686      1.00000
    215     -38.5616      1.00000
    216     -38.5606      1.00000
    217     -38.5282      1.00000
    218     -38.5282      1.00000
    219     -37.2457      1.00000
    220     -37.2447      1.00000
    221     -37.2048      1.00000
    222     -37.2007      1.00000
    223     -37.1905      1.00000
    224     -37.1901      1.00000
    225     -37.1633      1.00000
    226     -37.1597      1.00000
    227     -37.1001      1.00000
    228     -37.0999      1.00000
    229     -37.0739      1.00000
    230     -37.0737      1.00000
    231     -37.0661      1.00000
    232     -37.0657      1.00000
    233     -37.0566      1.00000
    234     -37.0528      1.00000
    235     -37.0288      1.00000
    236     -37.0284      1.00000
    237     -37.0270      1.00000
    238     -37.0264      1.00000
    239     -37.0201      1.00000
    240     -37.0193      1.00000
    241     -37.0187      1.00000
    242     -37.0183      1.00000
    243     -36.9974      1.00000
    244     -36.9968      1.00000
    245     -36.8942      1.00000
    246     -36.8916      1.00000
    247     -36.8593      1.00000
    248     -36.8588      1.00000
    249     -36.8552      1.00000
    250     -36.8514      1.00000
    251     -36.8493      1.00000
    252     -36.8463      1.00000
    253     -36.8434      1.00000
    254     -36.8429      1.00000
    255     -36.8222      1.00000
    256     -36.8205      1.00000
    257     -36.8154      1.00000
    258     -36.8139      1.00000
    259     -36.8137      1.00000
    260     -36.8132      1.00000
    261     -36.8077      1.00000
    262     -36.8071      1.00000
    263     -36.8062      1.00000
    264     -36.8054      1.00000
    265     -36.7773      1.00000
    266     -36.7766      1.00000
    267     -36.7670      1.00000
    268     -36.7668      1.00000
    269     -36.7644      1.00000
    270     -36.7613      1.00000
    271     -36.7502      1.00000
    272     -36.7496      1.00000
    273     -36.7319      1.00000
    274     -36.7311      1.00000
    275     -31.4391      1.00000
    276     -31.4385      1.00000
    277     -31.4349      1.00000
    278     -31.4344      1.00000
    279     -31.4016      1.00000
    280     -31.4013      1.00000
    281     -18.5433      1.00000
    282     -18.5426      1.00000
    283     -18.5136      1.00000
    284     -18.5127      1.00000
    285     -18.4845      1.00000
    286     -18.4825      1.00000
    287     -18.4614      1.00000
    288     -18.4601      1.00000
    289     -18.4508      1.00000
    290     -18.4488      1.00000
    291     -18.4377      1.00000
    292     -18.4360      1.00000
    293     -18.4270      1.00000
    294     -18.4260      1.00000
    295     -18.4116      1.00000
    296     -18.4110      1.00000
    297     -18.3898      1.00000
    298     -18.3870      1.00000
    299     -18.3731      1.00000
    300     -18.3727      1.00000
    301     -18.3661      1.00000
    302     -18.3652      1.00000
    303     -18.3512      1.00000
    304     -18.3494      1.00000
    305     -18.3455      1.00000
    306     -18.3439      1.00000
    307     -18.3385      1.00000
    308     -18.3366      1.00000
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    310     -18.3323      1.00000
    311     -18.3284      1.00000
    312     -18.3272      1.00000
    313     -18.3256      1.00000
    314     -18.3249      1.00000
    315     -18.3206      1.00000
    316     -18.3173      1.00000
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    320     -18.3031      1.00000
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    338     -18.2648      1.00000
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    372     -18.1511      1.00000
    373     -18.1508      1.00000
    374     -18.1483      1.00000
    375     -18.1479      1.00000
    376     -18.1455      1.00000
    377     -18.1426      1.00000
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    379     -18.1390      1.00000
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    381     -18.1330      1.00000
    382     -18.1320      1.00000
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    387     -18.1234      1.00000
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   1602       4.8619      0.00000
   1603       4.8707      0.00000
   1604       4.9146      0.00000
   1605       4.9157      0.00000
   1606       4.9235      0.00000
   1607       4.9638      0.00000
   1608       4.9641      0.00000
   1609       5.2940      0.00000
   1610       5.3070      0.00000
   1611       5.3141      0.00000
   1612       5.5987      0.00000
   1613       5.6316      0.00000
   1614       5.6354      0.00000
   1615       5.6601      0.00000
   1616       5.7800      0.00000
   1617       5.7969      0.00000
   1618       5.8017      0.00000
   1619       5.8951      0.00000
   1620       5.9079      0.00000
   1621       5.9250      0.00000
   1622       5.9426      0.00000
   1623       5.9461      0.00000
   1624       5.9917      0.00000
   1625       6.0082      0.00000
   1626       6.0425      0.00000
   1627       6.0438      0.00000
   1628       6.0944      0.00000
   1629       6.1023      0.00000
   1630       6.2709      0.00000
   1631       6.3245      0.00000
   1632       6.3339      0.00000
   1633       6.3819      0.00000
   1634       6.3943      0.00000
   1635       6.4055      0.00000
   1636       6.4133      0.00000
   1637       6.4252      0.00000
   1638       6.4364      0.00000
   1639       6.4388      0.00000
   1640       6.4481      0.00000
   1641       6.5756      0.00000
   1642       6.5965      0.00000
   1643       6.5985      0.00000
   1644       6.6263      0.00000
   1645       6.6432      0.00000
   1646       6.6570      0.00000
   1647       6.6607      0.00000
   1648       6.6909      0.00000
   1649       6.7139      0.00000
   1650       6.7257      0.00000
   1651       6.7395      0.00000
   1652       6.7494      0.00000
   1653       6.7852      0.00000
   1654       6.7893      0.00000
   1655       6.7932      0.00000
   1656       6.8163      0.00000
   1657       6.8322      0.00000
   1658       6.8547      0.00000
   1659       6.8768      0.00000
   1660       6.8858      0.00000
   1661       6.8925      0.00000
   1662       6.9080      0.00000
   1663       6.9164      0.00000
   1664       6.9257      0.00000
   1665       6.9400      0.00000
   1666       6.9444      0.00000
   1667       6.9533      0.00000
   1668       6.9599      0.00000
   1669       6.9697      0.00000
   1670       6.9710      0.00000
   1671       6.9838      0.00000
   1672       6.9894      0.00000
   1673       6.9965      0.00000
   1674       7.0128      0.00000
   1675       7.0498      0.00000
   1676       7.0602      0.00000
   1677       7.1009      0.00000
   1678       7.1046      0.00000
   1679       7.1177      0.00000
   1680       7.1291      0.00000
   1681       7.1299      0.00000
   1682       7.1387      0.00000
   1683       7.1488      0.00000
   1684       7.1548      0.00000
   1685       7.1619      0.00000
   1686       7.1727      0.00000
   1687       7.1826      0.00000
   1688       7.1930      0.00000
   1689       7.1961      0.00000
   1690       7.2003      0.00000
   1691       7.2058      0.00000
   1692       7.2142      0.00000
   1693       7.2174      0.00000
   1694       7.2319      0.00000
   1695       7.2348      0.00000
   1696       7.2412      0.00000
   1697       7.2448      0.00000
   1698       7.2491      0.00000
   1699       7.2515      0.00000
   1700       7.2600      0.00000
   1701       7.2642      0.00000
   1702       7.2711      0.00000
   1703       7.2745      0.00000
   1704       7.2816      0.00000
   1705       7.2853      0.00000
   1706       7.2944      0.00000
   1707       7.4369      0.00000
   1708       7.4414      0.00000
   1709       7.4615      0.00000
   1710       7.4670      0.00000
   1711       7.4820      0.00000
   1712       7.4886      0.00000
   1713       7.4999      0.00000
   1714       7.5063      0.00000
   1715       7.5096      0.00000
   1716       7.5188      0.00000
   1717       7.5255      0.00000
   1718       7.5318      0.00000
   1719       7.5371      0.00000
   1720       7.5527      0.00000
   1721       7.5682      0.00000
   1722       7.5786      0.00000
   1723       7.5831      0.00000
   1724       7.5889      0.00000
   1725       7.6002      0.00000
   1726       7.6038      0.00000
   1727       7.6121      0.00000
   1728       7.6165      0.00000
   1729       7.6228      0.00000
   1730       7.6307      0.00000
   1731       7.6419      0.00000
   1732       7.6461      0.00000
   1733       7.6669      0.00000
   1734       7.6729      0.00000
   1735       7.6774      0.00000
   1736       7.6865      0.00000
   1737       7.6927      0.00000
   1738       7.6972      0.00000
   1739       7.7047      0.00000
   1740       7.7082      0.00000
   1741       7.7152      0.00000
   1742       7.7218      0.00000
   1743       7.7351      0.00000
   1744       7.7426      0.00000
   1745       7.7657      0.00000
   1746       7.7695      0.00000
   1747       7.7930      0.00000
   1748       7.8085      0.00000
   1749       7.8133      0.00000
   1750       7.8222      0.00000
   1751       7.8281      0.00000
   1752       7.8326      0.00000
   1753       7.8503      0.00000
   1754       7.8703      0.00000
   1755       7.9270      0.00000
   1756       7.9313      0.00000
   1757       7.9462      0.00000
   1758       7.9724      0.00000
   1759       8.0082      0.00000
   1760       8.0203      0.00000
   1761       8.0333      0.00000
   1762       8.0458      0.00000
   1763       8.0552      0.00000
   1764       8.0615      0.00000
   1765       8.0640      0.00000
   1766       8.0786      0.00000
   1767       8.0879      0.00000
   1768       8.0973      0.00000
   1769       8.1041      0.00000
   1770       8.1120      0.00000
   1771       8.1140      0.00000
   1772       8.1334      0.00000
   1773       8.1422      0.00000
   1774       8.1513      0.00000
   1775       8.1609      0.00000
   1776       8.1703      0.00000
   1777       8.1798      0.00000
   1778       8.1871      0.00000
   1779       8.1945      0.00000
   1780       8.2058      0.00000
   1781       8.2139      0.00000
   1782       8.2185      0.00000
   1783       8.2367      0.00000
   1784       8.2462      0.00000
   1785       8.2506      0.00000
   1786       8.2674      0.00000
   1787       8.2741      0.00000
   1788       8.2821      0.00000
   1789       8.2857      0.00000
   1790       8.3032      0.00000
   1791       8.3107      0.00000
   1792       8.3114      0.00000
   1793       8.3197      0.00000
   1794       8.3350      0.00000
   1795       8.3406      0.00000
   1796       8.3419      0.00000
   1797       8.3497      0.00000
   1798       8.3553      0.00000
   1799       8.3630      0.00000
   1800       8.3745      0.00000
   1801       8.3842      0.00000
   1802       8.3873      0.00000
   1803       8.3985      0.00000
   1804       8.4023      0.00000
   1805       8.4100      0.00000
   1806       8.4231      0.00000
   1807       8.4305      0.00000
   1808       8.4424      0.00000
   1809       8.4475      0.00000
   1810       8.4581      0.00000
   1811       8.4678      0.00000
   1812       8.4813      0.00000
   1813       8.4904      0.00000
   1814       8.5000      0.00000
   1815       8.5094      0.00000
   1816       8.5145      0.00000
   1817       8.5312      0.00000
   1818       8.5415      0.00000
   1819       8.5522      0.00000
   1820       8.5584      0.00000
   1821       8.5685      0.00000
   1822       8.5857      0.00000
   1823       8.6004      0.00000
   1824       8.6118      0.00000
   1825       8.6249      0.00000
   1826       8.6315      0.00000
   1827       8.6459      0.00000
   1828       8.6525      0.00000
   1829       8.6704      0.00000
   1830       8.6841      0.00000
   1831       8.6941      0.00000
   1832       8.7086      0.00000
   1833       8.7142      0.00000
   1834       8.7271      0.00000
   1835       8.7442      0.00000
   1836       8.7492      0.00000
   1837       8.7534      0.00000
   1838       8.7660      0.00000
   1839       8.7744      0.00000
   1840       8.7835      0.00000
   1841       8.7936      0.00000
   1842       8.8112      0.00000
   1843       8.8206      0.00000
   1844       8.8249      0.00000
   1845       8.8434      0.00000
   1846       8.8534      0.00000
   1847       8.8588      0.00000
   1848       8.8747      0.00000
   1849       8.8806      0.00000
   1850       8.8959      0.00000
   1851       8.9032      0.00000
   1852       8.9166      0.00000
   1853       8.9324      0.00000
   1854       8.9473      0.00000
   1855       8.9548      0.00000
   1856       8.9648      0.00000
   1857       8.9722      0.00000
   1858       8.9842      0.00000
   1859       8.9920      0.00000
   1860       9.0002      0.00000
   1861       9.0129      0.00000
   1862       9.0176      0.00000
   1863       9.0255      0.00000
   1864       9.0389      0.00000
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   1866       9.0625      0.00000
   1867       9.0758      0.00000
   1868       9.0859      0.00000
   1869       9.0969      0.00000
   1870       9.0995      0.00000
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   1879       9.1860      0.00000
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   1887       9.2893      0.00000
   1888       9.3036      0.00000
   1889       9.3190      0.00000
   1890       9.3321      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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      1     -55.0502      1.00000
      2     -55.0495      1.00000
      3     -54.1974      1.00000
      4     -54.1956      1.00000
      5     -54.1922      1.00000
      6     -54.1880      1.00000
      7     -54.1764      1.00000
      8     -54.1753      1.00000
      9     -54.1624      1.00000
     10     -54.1620      1.00000
     11     -54.1619      1.00000
     12     -54.1597      1.00000
     13     -54.1580      1.00000
     14     -54.1569      1.00000
     15     -54.1564      1.00000
     16     -54.1558      1.00000
     17     -54.1402      1.00000
     18     -54.1399      1.00000
     19     -54.1366      1.00000
     20     -54.1364      1.00000
     21     -54.1361      1.00000
     22     -54.1352      1.00000
     23     -54.1342      1.00000
     24     -54.1333      1.00000
     25     -54.1277      1.00000
     26     -54.1274      1.00000
     27     -54.1271      1.00000
     28     -54.1234      1.00000
     29     -54.1233      1.00000
     30     -54.1211      1.00000
     31     -54.1193      1.00000
     32     -54.1190      1.00000
     33     -54.1184      1.00000
     34     -54.1182      1.00000
     35     -54.1181      1.00000
     36     -54.1175      1.00000
     37     -54.1164      1.00000
     38     -54.1159      1.00000
     39     -54.1128      1.00000
     40     -54.1104      1.00000
     41     -54.1079      1.00000
     42     -54.1077      1.00000
     43     -54.1070      1.00000
     44     -54.1068      1.00000
     45     -54.1064      1.00000
     46     -54.1059      1.00000
     47     -54.0969      1.00000
     48     -54.0968      1.00000
     49     -54.0962      1.00000
     50     -54.0959      1.00000
     51     -54.0953      1.00000
     52     -54.0951      1.00000
     53     -54.0932      1.00000
     54     -54.0930      1.00000
     55     -54.0923      1.00000
     56     -54.0921      1.00000
     57     -54.0905      1.00000
     58     -54.0905      1.00000
     59     -54.0888      1.00000
     60     -54.0884      1.00000
     61     -54.0867      1.00000
     62     -54.0857      1.00000
     63     -54.0855      1.00000
     64     -54.0847      1.00000
     65     -54.0847      1.00000
     66     -54.0845      1.00000
     67     -54.0844      1.00000
     68     -54.0838      1.00000
     69     -54.0838      1.00000
     70     -54.0830      1.00000
     71     -54.0829      1.00000
     72     -54.0828      1.00000
     73     -54.0823      1.00000
     74     -54.0822      1.00000
     75     -54.0815      1.00000
     76     -54.0815      1.00000
     77     -54.0813      1.00000
     78     -54.0810      1.00000
     79     -54.0746      1.00000
     80     -54.0740      1.00000
     81     -54.0739      1.00000
     82     -54.0739      1.00000
     83     -54.0737      1.00000
     84     -54.0734      1.00000
     85     -54.0717      1.00000
     86     -54.0716      1.00000
     87     -54.0712      1.00000
     88     -54.0712      1.00000
     89     -54.0709      1.00000
     90     -54.0696      1.00000
     91     -54.0691      1.00000
     92     -54.0688      1.00000
     93     -54.0656      1.00000
     94     -54.0649      1.00000
     95     -54.0646      1.00000
     96     -54.0634      1.00000
     97     -54.0631      1.00000
     98     -54.0625      1.00000
     99     -54.0593      1.00000
    100     -54.0591      1.00000
    101     -54.0588      1.00000
    102     -54.0569      1.00000
    103     -54.0567      1.00000
    104     -54.0565      1.00000
    105     -54.0564      1.00000
    106     -54.0563      1.00000
    107     -54.0555      1.00000
    108     -54.0553      1.00000
    109     -54.0550      1.00000
    110     -54.0547      1.00000
    111     -54.0535      1.00000
    112     -54.0529      1.00000
    113     -54.0513      1.00000
    114     -54.0512      1.00000
    115     -54.0506      1.00000
    116     -54.0497      1.00000
    117     -54.0489      1.00000
    118     -54.0488      1.00000
    119     -54.0484      1.00000
    120     -54.0481      1.00000
    121     -54.0465      1.00000
    122     -54.0464      1.00000
    123     -54.0454      1.00000
    124     -54.0443      1.00000
    125     -54.0434      1.00000
    126     -54.0432      1.00000
    127     -54.0420      1.00000
    128     -54.0411      1.00000
    129     -54.0406      1.00000
    130     -54.0405      1.00000
    131     -54.0399      1.00000
    132     -54.0397      1.00000
    133     -54.0391      1.00000
    134     -54.0389      1.00000
    135     -54.0388      1.00000
    136     -54.0383      1.00000
    137     -54.0381      1.00000
    138     -54.0371      1.00000
    139     -54.0365      1.00000
    140     -54.0363      1.00000
    141     -54.0316      1.00000
    142     -54.0316      1.00000
    143     -54.0315      1.00000
    144     -54.0289      1.00000
    145     -54.0265      1.00000
    146     -54.0264      1.00000
    147     -54.0254      1.00000
    148     -54.0247      1.00000
    149     -54.0244      1.00000
    150     -54.0241      1.00000
    151     -54.0232      1.00000
    152     -54.0231      1.00000
    153     -54.0161      1.00000
    154     -54.0160      1.00000
    155     -54.0153      1.00000
    156     -54.0152      1.00000
    157     -54.0142      1.00000
    158     -54.0140      1.00000
    159     -54.0114      1.00000
    160     -54.0111      1.00000
    161     -54.0097      1.00000
    162     -54.0095      1.00000
    163     -54.0027      1.00000
    164     -54.0027      1.00000
    165     -54.0012      1.00000
    166     -54.0011      1.00000
    167     -53.9960      1.00000
    168     -53.9947      1.00000
    169     -53.9942      1.00000
    170     -53.9933      1.00000
    171     -53.9931      1.00000
    172     -53.9919      1.00000
    173     -53.9907      1.00000
    174     -53.9898      1.00000
    175     -53.9854      1.00000
    176     -53.9851      1.00000
    177     -53.9850      1.00000
    178     -53.9847      1.00000
    179     -53.9834      1.00000
    180     -53.9833      1.00000
    181     -53.9825      1.00000
    182     -53.9822      1.00000
    183     -53.9743      1.00000
    184     -53.9738      1.00000
    185     -53.9734      1.00000
    186     -53.9717      1.00000
    187     -53.9711      1.00000
    188     -53.9700      1.00000
    189     -53.9578      1.00000
    190     -53.9554      1.00000
    191     -53.9311      1.00000
    192     -53.9298      1.00000
    193     -53.8436      1.00000
    194     -53.8426      1.00000
    195     -38.6853      1.00000
    196     -38.6846      1.00000
    197     -38.6799      1.00000
    198     -38.6793      1.00000
    199     -38.6501      1.00000
    200     -38.6445      1.00000
    201     -38.6422      1.00000
    202     -38.6371      1.00000
    203     -38.6366      1.00000
    204     -38.6362      1.00000
    205     -38.6311      1.00000
    206     -38.6302      1.00000
    207     -38.6176      1.00000
    208     -38.6171      1.00000
    209     -38.6032      1.00000
    210     -38.6032      1.00000
    211     -38.5961      1.00000
    212     -38.5961      1.00000
    213     -38.5742      1.00000
    214     -38.5686      1.00000
    215     -38.5616      1.00000
    216     -38.5606      1.00000
    217     -38.5282      1.00000
    218     -38.5282      1.00000
    219     -37.2457      1.00000
    220     -37.2447      1.00000
    221     -37.2048      1.00000
    222     -37.2007      1.00000
    223     -37.1905      1.00000
    224     -37.1901      1.00000
    225     -37.1633      1.00000
    226     -37.1597      1.00000
    227     -37.1001      1.00000
    228     -37.0999      1.00000
    229     -37.0739      1.00000
    230     -37.0737      1.00000
    231     -37.0661      1.00000
    232     -37.0657      1.00000
    233     -37.0566      1.00000
    234     -37.0528      1.00000
    235     -37.0288      1.00000
    236     -37.0284      1.00000
    237     -37.0270      1.00000
    238     -37.0264      1.00000
    239     -37.0201      1.00000
    240     -37.0193      1.00000
    241     -37.0187      1.00000
    242     -37.0183      1.00000
    243     -36.9974      1.00000
    244     -36.9968      1.00000
    245     -36.8942      1.00000
    246     -36.8916      1.00000
    247     -36.8593      1.00000
    248     -36.8588      1.00000
    249     -36.8552      1.00000
    250     -36.8514      1.00000
    251     -36.8493      1.00000
    252     -36.8463      1.00000
    253     -36.8434      1.00000
    254     -36.8429      1.00000
    255     -36.8222      1.00000
    256     -36.8205      1.00000
    257     -36.8154      1.00000
    258     -36.8139      1.00000
    259     -36.8137      1.00000
    260     -36.8132      1.00000
    261     -36.8077      1.00000
    262     -36.8071      1.00000
    263     -36.8062      1.00000
    264     -36.8054      1.00000
    265     -36.7773      1.00000
    266     -36.7766      1.00000
    267     -36.7670      1.00000
    268     -36.7668      1.00000
    269     -36.7644      1.00000
    270     -36.7613      1.00000
    271     -36.7502      1.00000
    272     -36.7496      1.00000
    273     -36.7319      1.00000
    274     -36.7311      1.00000
    275     -31.4391      1.00000
    276     -31.4385      1.00000
    277     -31.4349      1.00000
    278     -31.4344      1.00000
    279     -31.4016      1.00000
    280     -31.4013      1.00000
    281     -18.5433      1.00000
    282     -18.5426      1.00000
    283     -18.5136      1.00000
    284     -18.5127      1.00000
    285     -18.4845      1.00000
    286     -18.4825      1.00000
    287     -18.4614      1.00000
    288     -18.4601      1.00000
    289     -18.4508      1.00000
    290     -18.4488      1.00000
    291     -18.4376      1.00000
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   1434       0.9808      1.00000
   1435       0.9964      1.00000
   1436       1.0151      1.00000
   1437       1.0170      1.00000
   1438       1.0190      1.00000
   1439       1.0316      1.00000
   1440       1.0340      1.00000
   1441       1.0499      1.00000
   1442       1.0524      1.00000
   1443       1.0639      1.00000
   1444       1.0741      1.00000
   1445       1.0784      1.00000
   1446       1.0880      1.00000
   1447       1.1069      1.00000
   1448       1.1082      1.00000
   1449       1.1262      1.00000
   1450       1.1285      1.00000
   1451       1.1385      1.00000
   1452       1.1658      1.00000
   1453       1.1793      1.00000
   1454       1.1836      1.00000
   1455       1.1842      1.00000
   1456       1.1988      1.00000
   1457       1.2082      1.00000
   1458       1.2123      1.00000
   1459       1.2227      1.00000
   1460       1.2281      1.00000
   1461       1.2345      1.00000
   1462       1.2463      1.00000
   1463       1.2548      1.00000
   1464       1.2557      1.00000
   1465       1.2653      1.00000
   1466       1.2765      1.00000
   1467       1.2785      1.00000
   1468       1.2799      1.00000
   1469       1.2912      1.00000
   1470       1.3010      1.00000
   1471       1.3080      1.00000
   1472       1.3118      1.00000
   1473       1.3172      1.00000
   1474       1.3192      1.00000
   1475       1.3238      1.00000
   1476       1.3298      1.00000
   1477       1.3403      1.00000
   1478       1.3428      1.00000
   1479       1.3480      1.00000
   1480       1.3498      1.00000
   1481       1.3581      1.00000
   1482       1.3608      1.00000
   1483       1.3730      1.00000
   1484       1.3766      1.00000
   1485       1.3833      1.00000
   1486       1.3858      1.00000
   1487       1.3895      1.00000
   1488       1.3918      1.00000
   1489       1.3976      1.00000
   1490       1.3998      1.00000
   1491       1.4091      1.00000
   1492       1.4136      1.00000
   1493       1.4143      1.00000
   1494       1.4179      1.00000
   1495       1.4310      1.00000
   1496       1.4320      1.00000
   1497       1.4421      1.00000
   1498       1.4426      1.00000
   1499       1.4444      1.00000
   1500       1.4497      1.00000
   1501       1.4540      1.00000
   1502       1.4572      1.00000
   1503       1.4616      1.00000
   1504       1.4627      1.00000
   1505       1.4755      1.00000
   1506       1.4757      1.00000
   1507       1.4802      1.00000
   1508       1.4803      1.00000
   1509       1.4845      1.00000
   1510       1.4859      1.00000
   1511       1.4908      1.00000
   1512       1.4952      1.00000
   1513       1.4995      1.00000
   1514       1.5048      1.00000
   1515       1.5103      1.00000
   1516       1.5123      1.00000
   1517       1.5167      1.00000
   1518       1.5170      1.00000
   1519       1.5280      1.00000
   1520       1.5326      1.00000
   1521       1.5337      1.00000
   1522       1.5340      1.00000
   1523       1.5420      1.00000
   1524       1.5436      1.00000
   1525       1.5444      1.00000
   1526       1.5509      1.00000
   1527       1.5541      1.00000
   1528       1.5589      1.00000
   1529       1.5654      1.00000
   1530       1.5707      1.00000
   1531       1.5756      1.00000
   1532       1.5787      1.00000
   1533       1.5888      1.00000
   1534       1.5890      1.00000
   1535       1.5960      1.00000
   1536       1.5969      1.00000
   1537       1.6040      1.00000
   1538       1.6150      1.00000
   1539       1.6153      1.00000
   1540       1.6268      1.00000
   1541       1.6271      1.00000
   1542       1.6316      1.00000
   1543       1.6330      1.00000
   1544       1.6414      1.00000
   1545       1.6516      1.00000
   1546       1.6525      1.00000
   1547       1.6609      1.00000
   1548       1.6665      1.00000
   1549       1.6756      1.00000
   1550       1.6872      1.00000
   1551       1.6876      1.00000
   1552       1.6933      1.00000
   1553       1.7298      1.00000
   1554       1.7359      1.00000
   1555       1.7468      1.00000
   1556       1.7571      1.00000
   1557       1.7732      1.00000
   1558       1.7848      1.00000
   1559       1.7889      1.00000
   1560       1.7979      1.00000
   1561       1.8115      1.00000
   1562       1.8230      1.00000
   1563       1.8341      1.00000
   1564       1.8471      1.00000
   1565       1.8582      1.00000
   1566       1.8680      1.00000
   1567       1.8689      1.00000
   1568       1.8711      1.00000
   1569       1.8858      1.00000
   1570       1.8899      1.00000
   1571       1.9042      1.00000
   1572       1.9077      1.00000
   1573       1.9213      1.00000
   1574       1.9222      1.00000
   1575       1.9320      1.00000
   1576       1.9330      1.00000
   1577       1.9549      1.00000
   1578       1.9626      1.00000
   1579       1.9696      1.00000
   1580       1.9925      1.00000
   1581       2.0035      1.00000
   1582       2.0080      1.00000
   1583       2.0101      1.00000
   1584       2.0172      1.00000
   1585       2.0865      1.00000
   1586       2.0918      1.00000
   1587       2.1070      1.00000
   1588       2.1095      1.00000
   1589       2.1393      1.00000
   1590       2.1418      1.00000
   1591       2.1498      1.00000
   1592       2.1523      1.00000
   1593       2.1708      1.00000
   1594       2.1817      1.00000
   1595       2.1822      1.00000
   1596       2.1892      1.00000
   1597       2.1912      1.00000
   1598       2.1944      1.00000
   1599       2.1967      1.00000
   1600       2.2054      1.00000
   1601       4.5050      0.00000
   1602       4.8649      0.00000
   1603       4.8685      0.00000
   1604       4.9208      0.00000
   1605       4.9242      0.00000
   1606       4.9322      0.00000
   1607       4.9647      0.00000
   1608       4.9714      0.00000
   1609       5.2850      0.00000
   1610       5.2865      0.00000
   1611       5.3305      0.00000
   1612       5.5794      0.00000
   1613       5.5947      0.00000
   1614       5.6130      0.00000
   1615       5.6237      0.00000
   1616       5.7645      0.00000
   1617       5.8284      0.00000
   1618       5.8526      0.00000
   1619       5.9090      0.00000
   1620       5.9213      0.00000
   1621       5.9310      0.00000
   1622       5.9426      0.00000
   1623       5.9642      0.00000
   1624       6.0023      0.00000
   1625       6.0161      0.00000
   1626       6.0539      0.00000
   1627       6.0690      0.00000
   1628       6.1052      0.00000
   1629       6.1588      0.00000
   1630       6.2797      0.00000
   1631       6.3042      0.00000
   1632       6.3212      0.00000
   1633       6.3472      0.00000
   1634       6.3622      0.00000
   1635       6.3755      0.00000
   1636       6.3794      0.00000
   1637       6.4111      0.00000
   1638       6.4316      0.00000
   1639       6.4337      0.00000
   1640       6.4665      0.00000
   1641       6.5456      0.00000
   1642       6.5500      0.00000
   1643       6.6034      0.00000
   1644       6.6561      0.00000
   1645       6.6645      0.00000
   1646       6.6736      0.00000
   1647       6.6785      0.00000
   1648       6.6879      0.00000
   1649       6.6899      0.00000
   1650       6.7161      0.00000
   1651       6.7247      0.00000
   1652       6.7374      0.00000
   1653       6.8126      0.00000
   1654       6.8159      0.00000
   1655       6.8314      0.00000
   1656       6.8430      0.00000
   1657       6.8547      0.00000
   1658       6.8559      0.00000
   1659       6.8742      0.00000
   1660       6.8844      0.00000
   1661       6.8997      0.00000
   1662       6.9010      0.00000
   1663       6.9168      0.00000
   1664       6.9212      0.00000
   1665       6.9265      0.00000
   1666       6.9439      0.00000
   1667       6.9471      0.00000
   1668       6.9537      0.00000
   1669       6.9580      0.00000
   1670       6.9681      0.00000
   1671       6.9828      0.00000
   1672       6.9844      0.00000
   1673       7.0032      0.00000
   1674       7.0076      0.00000
   1675       7.0191      0.00000
   1676       7.0508      0.00000
   1677       7.0893      0.00000
   1678       7.1146      0.00000
   1679       7.1212      0.00000
   1680       7.1371      0.00000
   1681       7.1386      0.00000
   1682       7.1491      0.00000
   1683       7.1543      0.00000
   1684       7.1656      0.00000
   1685       7.1672      0.00000
   1686       7.1797      0.00000
   1687       7.1826      0.00000
   1688       7.1909      0.00000
   1689       7.2000      0.00000
   1690       7.2067      0.00000
   1691       7.2153      0.00000
   1692       7.2173      0.00000
   1693       7.2216      0.00000
   1694       7.2271      0.00000
   1695       7.2301      0.00000
   1696       7.2381      0.00000
   1697       7.2417      0.00000
   1698       7.2496      0.00000
   1699       7.2546      0.00000
   1700       7.2612      0.00000
   1701       7.2645      0.00000
   1702       7.2705      0.00000
   1703       7.2744      0.00000
   1704       7.2862      0.00000
   1705       7.2862      0.00000
   1706       7.2954      0.00000
   1707       7.4237      0.00000
   1708       7.4326      0.00000
   1709       7.4611      0.00000
   1710       7.4661      0.00000
   1711       7.4735      0.00000
   1712       7.4938      0.00000
   1713       7.4987      0.00000
   1714       7.5130      0.00000
   1715       7.5179      0.00000
   1716       7.5242      0.00000
   1717       7.5289      0.00000
   1718       7.5383      0.00000
   1719       7.5422      0.00000
   1720       7.5451      0.00000
   1721       7.5541      0.00000
   1722       7.5677      0.00000
   1723       7.5726      0.00000
   1724       7.5929      0.00000
   1725       7.5949      0.00000
   1726       7.6033      0.00000
   1727       7.6130      0.00000
   1728       7.6174      0.00000
   1729       7.6268      0.00000
   1730       7.6376      0.00000
   1731       7.6444      0.00000
   1732       7.6513      0.00000
   1733       7.6590      0.00000
   1734       7.6639      0.00000
   1735       7.6797      0.00000
   1736       7.6834      0.00000
   1737       7.6924      0.00000
   1738       7.6981      0.00000
   1739       7.7036      0.00000
   1740       7.7217      0.00000
   1741       7.7247      0.00000
   1742       7.7295      0.00000
   1743       7.7354      0.00000
   1744       7.7443      0.00000
   1745       7.7484      0.00000
   1746       7.7534      0.00000
   1747       7.7716      0.00000
   1748       7.7797      0.00000
   1749       7.7927      0.00000
   1750       7.8121      0.00000
   1751       7.8145      0.00000
   1752       7.8299      0.00000
   1753       7.8415      0.00000
   1754       7.9018      0.00000
   1755       7.9428      0.00000
   1756       7.9567      0.00000
   1757       7.9755      0.00000
   1758       7.9908      0.00000
   1759       8.0076      0.00000
   1760       8.0245      0.00000
   1761       8.0324      0.00000
   1762       8.0466      0.00000
   1763       8.0570      0.00000
   1764       8.0659      0.00000
   1765       8.0738      0.00000
   1766       8.0828      0.00000
   1767       8.0910      0.00000
   1768       8.1020      0.00000
   1769       8.1101      0.00000
   1770       8.1341      0.00000
   1771       8.1398      0.00000
   1772       8.1481      0.00000
   1773       8.1541      0.00000
   1774       8.1653      0.00000
   1775       8.1704      0.00000
   1776       8.1756      0.00000
   1777       8.1857      0.00000
   1778       8.1938      0.00000
   1779       8.1962      0.00000
   1780       8.2110      0.00000
   1781       8.2149      0.00000
   1782       8.2198      0.00000
   1783       8.2308      0.00000
   1784       8.2333      0.00000
   1785       8.2412      0.00000
   1786       8.2577      0.00000
   1787       8.2617      0.00000
   1788       8.2720      0.00000
   1789       8.2779      0.00000
   1790       8.2853      0.00000
   1791       8.2897      0.00000
   1792       8.2970      0.00000
   1793       8.3031      0.00000
   1794       8.3101      0.00000
   1795       8.3123      0.00000
   1796       8.3299      0.00000
   1797       8.3429      0.00000
   1798       8.3519      0.00000
   1799       8.3585      0.00000
   1800       8.3691      0.00000
   1801       8.3711      0.00000
   1802       8.3817      0.00000
   1803       8.3914      0.00000
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   1805       8.4095      0.00000
   1806       8.4234      0.00000
   1807       8.4322      0.00000
   1808       8.4408      0.00000
   1809       8.4506      0.00000
   1810       8.4544      0.00000
   1811       8.4664      0.00000
   1812       8.4814      0.00000
   1813       8.4904      0.00000
   1814       8.5050      0.00000
   1815       8.5155      0.00000
   1816       8.5247      0.00000
   1817       8.5495      0.00000
   1818       8.5564      0.00000
   1819       8.5683      0.00000
   1820       8.5796      0.00000
   1821       8.5892      0.00000
   1822       8.6071      0.00000
   1823       8.6169      0.00000
   1824       8.6270      0.00000
   1825       8.6370      0.00000
   1826       8.6443      0.00000
   1827       8.6520      0.00000
   1828       8.6594      0.00000
   1829       8.6723      0.00000
   1830       8.6866      0.00000
   1831       8.6971      0.00000
   1832       8.7143      0.00000
   1833       8.7263      0.00000
   1834       8.7344      0.00000
   1835       8.7457      0.00000
   1836       8.7553      0.00000
   1837       8.7695      0.00000
   1838       8.7819      0.00000
   1839       8.7885      0.00000
   1840       8.8070      0.00000
   1841       8.8119      0.00000
   1842       8.8259      0.00000
   1843       8.8298      0.00000
   1844       8.8454      0.00000
   1845       8.8474      0.00000
   1846       8.8594      0.00000
   1847       8.8705      0.00000
   1848       8.8743      0.00000
   1849       8.8937      0.00000
   1850       8.9057      0.00000
   1851       8.9139      0.00000
   1852       8.9249      0.00000
   1853       8.9340      0.00000
   1854       8.9481      0.00000
   1855       8.9556      0.00000
   1856       8.9654      0.00000
   1857       8.9733      0.00000
   1858       8.9827      0.00000
   1859       8.9991      0.00000
   1860       9.0057      0.00000
   1861       9.0162      0.00000
   1862       9.0298      0.00000
   1863       9.0341      0.00000
   1864       9.0439      0.00000
   1865       9.0543      0.00000
   1866       9.0610      0.00000
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   1868       9.0882      0.00000
   1869       9.0950      0.00000
   1870       9.1036      0.00000
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   1873       9.1346      0.00000
   1874       9.1396      0.00000
   1875       9.1560      0.00000
   1876       9.1605      0.00000
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   1879       9.1980      0.00000
   1880       9.2125      0.00000
   1881       9.2170      0.00000
   1882       9.2197      0.00000
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   1885       9.2573      0.00000
   1886       9.2709      0.00000
   1887       9.2892      0.00000
   1888       9.3081      0.00000
   1889       9.3297      0.00000
   1890       9.3573      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0502      1.00000
      2     -55.0495      1.00000
      3     -54.1974      1.00000
      4     -54.1956      1.00000
      5     -54.1922      1.00000
      6     -54.1880      1.00000
      7     -54.1764      1.00000
      8     -54.1753      1.00000
      9     -54.1624      1.00000
     10     -54.1620      1.00000
     11     -54.1619      1.00000
     12     -54.1597      1.00000
     13     -54.1580      1.00000
     14     -54.1569      1.00000
     15     -54.1564      1.00000
     16     -54.1558      1.00000
     17     -54.1402      1.00000
     18     -54.1399      1.00000
     19     -54.1366      1.00000
     20     -54.1364      1.00000
     21     -54.1361      1.00000
     22     -54.1352      1.00000
     23     -54.1342      1.00000
     24     -54.1333      1.00000
     25     -54.1277      1.00000
     26     -54.1274      1.00000
     27     -54.1271      1.00000
     28     -54.1234      1.00000
     29     -54.1233      1.00000
     30     -54.1211      1.00000
     31     -54.1193      1.00000
     32     -54.1190      1.00000
     33     -54.1184      1.00000
     34     -54.1182      1.00000
     35     -54.1181      1.00000
     36     -54.1175      1.00000
     37     -54.1164      1.00000
     38     -54.1159      1.00000
     39     -54.1128      1.00000
     40     -54.1104      1.00000
     41     -54.1079      1.00000
     42     -54.1077      1.00000
     43     -54.1070      1.00000
     44     -54.1068      1.00000
     45     -54.1064      1.00000
     46     -54.1059      1.00000
     47     -54.0969      1.00000
     48     -54.0968      1.00000
     49     -54.0962      1.00000
     50     -54.0959      1.00000
     51     -54.0953      1.00000
     52     -54.0951      1.00000
     53     -54.0932      1.00000
     54     -54.0930      1.00000
     55     -54.0923      1.00000
     56     -54.0921      1.00000
     57     -54.0905      1.00000
     58     -54.0905      1.00000
     59     -54.0888      1.00000
     60     -54.0884      1.00000
     61     -54.0867      1.00000
     62     -54.0857      1.00000
     63     -54.0855      1.00000
     64     -54.0847      1.00000
     65     -54.0847      1.00000
     66     -54.0845      1.00000
     67     -54.0844      1.00000
     68     -54.0838      1.00000
     69     -54.0838      1.00000
     70     -54.0830      1.00000
     71     -54.0829      1.00000
     72     -54.0828      1.00000
     73     -54.0823      1.00000
     74     -54.0822      1.00000
     75     -54.0815      1.00000
     76     -54.0815      1.00000
     77     -54.0813      1.00000
     78     -54.0810      1.00000
     79     -54.0746      1.00000
     80     -54.0740      1.00000
     81     -54.0739      1.00000
     82     -54.0739      1.00000
     83     -54.0737      1.00000
     84     -54.0734      1.00000
     85     -54.0717      1.00000
     86     -54.0716      1.00000
     87     -54.0712      1.00000
     88     -54.0712      1.00000
     89     -54.0709      1.00000
     90     -54.0696      1.00000
     91     -54.0691      1.00000
     92     -54.0688      1.00000
     93     -54.0656      1.00000
     94     -54.0649      1.00000
     95     -54.0646      1.00000
     96     -54.0634      1.00000
     97     -54.0631      1.00000
     98     -54.0625      1.00000
     99     -54.0593      1.00000
    100     -54.0591      1.00000
    101     -54.0588      1.00000
    102     -54.0569      1.00000
    103     -54.0567      1.00000
    104     -54.0565      1.00000
    105     -54.0564      1.00000
    106     -54.0563      1.00000
    107     -54.0555      1.00000
    108     -54.0553      1.00000
    109     -54.0550      1.00000
    110     -54.0547      1.00000
    111     -54.0535      1.00000
    112     -54.0529      1.00000
    113     -54.0513      1.00000
    114     -54.0512      1.00000
    115     -54.0506      1.00000
    116     -54.0497      1.00000
    117     -54.0489      1.00000
    118     -54.0488      1.00000
    119     -54.0484      1.00000
    120     -54.0481      1.00000
    121     -54.0465      1.00000
    122     -54.0464      1.00000
    123     -54.0454      1.00000
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   1680       7.1351      0.00000
   1681       7.1407      0.00000
   1682       7.1524      0.00000
   1683       7.1591      0.00000
   1684       7.1643      0.00000
   1685       7.1692      0.00000
   1686       7.1700      0.00000
   1687       7.1770      0.00000
   1688       7.1958      0.00000
   1689       7.2000      0.00000
   1690       7.2079      0.00000
   1691       7.2149      0.00000
   1692       7.2205      0.00000
   1693       7.2235      0.00000
   1694       7.2272      0.00000
   1695       7.2325      0.00000
   1696       7.2416      0.00000
   1697       7.2463      0.00000
   1698       7.2522      0.00000
   1699       7.2531      0.00000
   1700       7.2594      0.00000
   1701       7.2680      0.00000
   1702       7.2711      0.00000
   1703       7.2760      0.00000
   1704       7.2831      0.00000
   1705       7.2862      0.00000
   1706       7.3018      0.00000
   1707       7.4210      0.00000
   1708       7.4268      0.00000
   1709       7.4492      0.00000
   1710       7.4595      0.00000
   1711       7.4789      0.00000
   1712       7.4986      0.00000
   1713       7.5033      0.00000
   1714       7.5048      0.00000
   1715       7.5132      0.00000
   1716       7.5150      0.00000
   1717       7.5298      0.00000
   1718       7.5375      0.00000
   1719       7.5460      0.00000
   1720       7.5500      0.00000
   1721       7.5548      0.00000
   1722       7.5638      0.00000
   1723       7.5742      0.00000
   1724       7.5952      0.00000
   1725       7.5970      0.00000
   1726       7.6063      0.00000
   1727       7.6134      0.00000
   1728       7.6211      0.00000
   1729       7.6393      0.00000
   1730       7.6420      0.00000
   1731       7.6446      0.00000
   1732       7.6555      0.00000
   1733       7.6644      0.00000
   1734       7.6677      0.00000
   1735       7.6793      0.00000
   1736       7.6852      0.00000
   1737       7.6880      0.00000
   1738       7.6943      0.00000
   1739       7.7049      0.00000
   1740       7.7084      0.00000
   1741       7.7196      0.00000
   1742       7.7271      0.00000
   1743       7.7356      0.00000
   1744       7.7408      0.00000
   1745       7.7555      0.00000
   1746       7.7566      0.00000
   1747       7.7629      0.00000
   1748       7.7710      0.00000
   1749       7.7930      0.00000
   1750       7.8076      0.00000
   1751       7.8203      0.00000
   1752       7.8284      0.00000
   1753       7.8371      0.00000
   1754       7.9004      0.00000
   1755       7.9543      0.00000
   1756       7.9604      0.00000
   1757       7.9914      0.00000
   1758       8.0024      0.00000
   1759       8.0107      0.00000
   1760       8.0172      0.00000
   1761       8.0332      0.00000
   1762       8.0440      0.00000
   1763       8.0499      0.00000
   1764       8.0668      0.00000
   1765       8.0703      0.00000
   1766       8.0798      0.00000
   1767       8.0888      0.00000
   1768       8.1073      0.00000
   1769       8.1173      0.00000
   1770       8.1266      0.00000
   1771       8.1323      0.00000
   1772       8.1378      0.00000
   1773       8.1499      0.00000
   1774       8.1644      0.00000
   1775       8.1697      0.00000
   1776       8.1821      0.00000
   1777       8.1860      0.00000
   1778       8.1940      0.00000
   1779       8.1993      0.00000
   1780       8.2083      0.00000
   1781       8.2160      0.00000
   1782       8.2184      0.00000
   1783       8.2271      0.00000
   1784       8.2355      0.00000
   1785       8.2457      0.00000
   1786       8.2508      0.00000
   1787       8.2529      0.00000
   1788       8.2666      0.00000
   1789       8.2743      0.00000
   1790       8.2847      0.00000
   1791       8.2904      0.00000
   1792       8.2951      0.00000
   1793       8.3015      0.00000
   1794       8.3108      0.00000
   1795       8.3151      0.00000
   1796       8.3294      0.00000
   1797       8.3324      0.00000
   1798       8.3402      0.00000
   1799       8.3566      0.00000
   1800       8.3629      0.00000
   1801       8.3683      0.00000
   1802       8.3806      0.00000
   1803       8.3849      0.00000
   1804       8.4016      0.00000
   1805       8.4062      0.00000
   1806       8.4191      0.00000
   1807       8.4246      0.00000
   1808       8.4434      0.00000
   1809       8.4449      0.00000
   1810       8.4505      0.00000
   1811       8.4748      0.00000
   1812       8.4840      0.00000
   1813       8.4931      0.00000
   1814       8.5013      0.00000
   1815       8.5167      0.00000
   1816       8.5300      0.00000
   1817       8.5424      0.00000
   1818       8.5555      0.00000
   1819       8.5691      0.00000
   1820       8.5777      0.00000
   1821       8.5997      0.00000
   1822       8.6101      0.00000
   1823       8.6155      0.00000
   1824       8.6352      0.00000
   1825       8.6474      0.00000
   1826       8.6576      0.00000
   1827       8.6632      0.00000
   1828       8.6715      0.00000
   1829       8.6856      0.00000
   1830       8.6920      0.00000
   1831       8.7047      0.00000
   1832       8.7127      0.00000
   1833       8.7237      0.00000
   1834       8.7286      0.00000
   1835       8.7450      0.00000
   1836       8.7504      0.00000
   1837       8.7630      0.00000
   1838       8.7772      0.00000
   1839       8.7892      0.00000
   1840       8.7945      0.00000
   1841       8.8037      0.00000
   1842       8.8202      0.00000
   1843       8.8291      0.00000
   1844       8.8427      0.00000
   1845       8.8489      0.00000
   1846       8.8599      0.00000
   1847       8.8750      0.00000
   1848       8.8860      0.00000
   1849       8.8951      0.00000
   1850       8.9042      0.00000
   1851       8.9100      0.00000
   1852       8.9222      0.00000
   1853       8.9289      0.00000
   1854       8.9383      0.00000
   1855       8.9417      0.00000
   1856       8.9606      0.00000
   1857       8.9717      0.00000
   1858       8.9862      0.00000
   1859       8.9932      0.00000
   1860       9.0010      0.00000
   1861       9.0166      0.00000
   1862       9.0213      0.00000
   1863       9.0379      0.00000
   1864       9.0496      0.00000
   1865       9.0511      0.00000
   1866       9.0622      0.00000
   1867       9.0756      0.00000
   1868       9.0786      0.00000
   1869       9.0886      0.00000
   1870       9.1023      0.00000
   1871       9.1141      0.00000
   1872       9.1292      0.00000
   1873       9.1400      0.00000
   1874       9.1419      0.00000
   1875       9.1520      0.00000
   1876       9.1695      0.00000
   1877       9.1736      0.00000
   1878       9.1861      0.00000
   1879       9.1978      0.00000
   1880       9.2070      0.00000
   1881       9.2150      0.00000
   1882       9.2274      0.00000
   1883       9.2368      0.00000
   1884       9.2485      0.00000
   1885       9.2654      0.00000
   1886       9.2695      0.00000
   1887       9.2830      0.00000
   1888       9.2965      0.00000
   1889       9.3160      0.00000
   1890       9.3420      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9409      1.00000
      2     -54.9401      1.00000
      3     -49.7678      1.00000
      4     -49.7667      1.00000
      5     -49.7659      1.00000
      6     -49.7627      1.00000
      7     -49.7623      1.00000
      8     -49.7612      1.00000
      9     -49.7089      1.00000
     10     -49.7076      1.00000
     11     -49.7068      1.00000
     12     -49.7053      1.00000
     13     -49.7051      1.00000
     14     -49.7032      1.00000
     15     -49.6956      1.00000
     16     -49.6918      1.00000
     17     -49.6834      1.00000
     18     -49.6827      1.00000
     19     -49.6807      1.00000
     20     -49.6798      1.00000
     21     -49.6756      1.00000
     22     -49.6745      1.00000
     23     -49.6624      1.00000
     24     -49.6621      1.00000
     25     -49.6543      1.00000
     26     -49.6537      1.00000
     27     -49.6416      1.00000
     28     -49.6406      1.00000
     29     -49.6404      1.00000
     30     -49.6399      1.00000
     31     -49.6311      1.00000
     32     -49.6306      1.00000
     33     -49.6275      1.00000
     34     -49.6272      1.00000
     35     -49.6260      1.00000
     36     -49.6251      1.00000
     37     -49.6227      1.00000
     38     -49.6223      1.00000
     39     -49.6219      1.00000
     40     -49.6212      1.00000
     41     -49.6211      1.00000
     42     -49.6201      1.00000
     43     -49.6199      1.00000
     44     -49.6196      1.00000
     45     -49.6191      1.00000
     46     -49.6190      1.00000
     47     -49.6165      1.00000
     48     -49.6164      1.00000
     49     -49.6133      1.00000
     50     -49.6131      1.00000
     51     -49.6092      1.00000
     52     -49.6086      1.00000
     53     -49.6074      1.00000
     54     -49.6072      1.00000
     55     -49.6004      1.00000
     56     -49.6003      1.00000
     57     -49.6000      1.00000
     58     -49.5997      1.00000
     59     -49.5990      1.00000
     60     -49.5989      1.00000
     61     -49.5981      1.00000
     62     -49.5978      1.00000
     63     -49.5975      1.00000
     64     -49.5971      1.00000
     65     -49.5969      1.00000
     66     -49.5967      1.00000
     67     -49.5958      1.00000
     68     -49.5957      1.00000
     69     -49.5952      1.00000
     70     -49.5936      1.00000
     71     -49.5935      1.00000
     72     -49.5931      1.00000
     73     -49.5865      1.00000
     74     -49.5862      1.00000
     75     -49.5843      1.00000
     76     -49.5841      1.00000
     77     -49.5840      1.00000
     78     -49.5838      1.00000
     79     -49.5836      1.00000
     80     -49.5836      1.00000
     81     -49.5834      1.00000
     82     -49.5833      1.00000
     83     -49.5811      1.00000
     84     -49.5800      1.00000
     85     -49.5792      1.00000
     86     -49.5779      1.00000
     87     -49.5776      1.00000
     88     -49.5774      1.00000
     89     -49.5772      1.00000
     90     -49.5770      1.00000
     91     -49.5768      1.00000
     92     -49.5768      1.00000
     93     -49.5765      1.00000
     94     -49.5762      1.00000
     95     -49.5761      1.00000
     96     -49.5758      1.00000
     97     -49.5755      1.00000
     98     -49.5739      1.00000
     99     -49.5738      1.00000
    100     -49.5735      1.00000
    101     -49.5730      1.00000
    102     -49.5726      1.00000
    103     -49.5718      1.00000
    104     -49.5718      1.00000
    105     -49.5690      1.00000
    106     -49.5686      1.00000
    107     -49.5681      1.00000
    108     -49.5679      1.00000
    109     -49.5679      1.00000
    110     -49.5664      1.00000
    111     -49.5660      1.00000
    112     -49.5658      1.00000
    113     -49.5626      1.00000
    114     -49.5625      1.00000
    115     -49.5624      1.00000
    116     -49.5624      1.00000
    117     -49.5610      1.00000
    118     -49.5606      1.00000
    119     -49.5604      1.00000
    120     -49.5598      1.00000
    121     -49.5578      1.00000
    122     -49.5576      1.00000
    123     -49.5563      1.00000
    124     -49.5552      1.00000
    125     -49.5528      1.00000
    126     -49.5525      1.00000
    127     -49.5525      1.00000
    128     -49.5522      1.00000
    129     -49.5516      1.00000
    130     -49.5515      1.00000
    131     -49.5504      1.00000
    132     -49.5499      1.00000
    133     -49.5494      1.00000
    134     -49.5488      1.00000
    135     -49.5481      1.00000
    136     -49.5478      1.00000
    137     -49.5477      1.00000
    138     -49.5471      1.00000
    139     -49.5469      1.00000
    140     -49.5468      1.00000
    141     -49.5442      1.00000
    142     -49.5437      1.00000
    143     -49.5436      1.00000
    144     -49.5431      1.00000
    145     -49.5429      1.00000
    146     -49.5414      1.00000
    147     -49.5408      1.00000
    148     -49.5406      1.00000
    149     -49.5403      1.00000
    150     -49.5391      1.00000
    151     -49.5387      1.00000
    152     -49.5386      1.00000
    153     -49.5363      1.00000
    154     -49.5361      1.00000
    155     -49.5355      1.00000
    156     -49.5353      1.00000
    157     -49.5329      1.00000
    158     -49.5328      1.00000
    159     -49.5317      1.00000
    160     -49.5300      1.00000
    161     -49.5299      1.00000
    162     -49.5296      1.00000
    163     -49.5285      1.00000
    164     -49.5284      1.00000
    165     -49.5272      1.00000
    166     -49.5271      1.00000
    167     -49.5268      1.00000
    168     -49.5258      1.00000
    169     -49.5256      1.00000
    170     -49.5237      1.00000
    171     -49.5236      1.00000
    172     -49.5235      1.00000
    173     -49.5214      1.00000
    174     -49.5212      1.00000
    175     -49.5208      1.00000
    176     -49.5202      1.00000
    177     -49.5202      1.00000
    178     -49.5195      1.00000
    179     -49.5179      1.00000
    180     -49.5167      1.00000
    181     -49.5125      1.00000
    182     -49.5118      1.00000
    183     -49.5001      1.00000
    184     -49.4995      1.00000
    185     -49.4965      1.00000
    186     -49.4955      1.00000
    187     -49.4955      1.00000
    188     -49.4938      1.00000
    189     -49.4862      1.00000
    190     -49.4858      1.00000
    191     -49.4844      1.00000
    192     -49.4832      1.00000
    193     -49.4283      1.00000
    194     -49.4270      1.00000
    195     -38.6758      1.00000
    196     -38.6751      1.00000
    197     -38.6693      1.00000
    198     -38.6688      1.00000
    199     -38.6407      1.00000
    200     -38.6350      1.00000
    201     -38.6323      1.00000
    202     -38.6271      1.00000
    203     -38.6268      1.00000
    204     -38.6262      1.00000
    205     -38.6212      1.00000
    206     -38.6203      1.00000
    207     -38.6102      1.00000
    208     -38.6096      1.00000
    209     -38.5934      1.00000
    210     -38.5934      1.00000
    211     -38.5862      1.00000
    212     -38.5862      1.00000
    213     -38.5670      1.00000
    214     -38.5614      1.00000
    215     -38.5541      1.00000
    216     -38.5531      1.00000
    217     -38.5208      1.00000
    218     -38.5208      1.00000
    219     -37.2260      1.00000
    220     -37.2250      1.00000
    221     -37.1866      1.00000
    222     -37.1825      1.00000
    223     -37.1766      1.00000
    224     -37.1761      1.00000
    225     -37.1500      1.00000
    226     -37.1464      1.00000
    227     -37.0864      1.00000
    228     -37.0862      1.00000
    229     -37.0598      1.00000
    230     -37.0597      1.00000
    231     -37.0473      1.00000
    232     -37.0468      1.00000
    233     -37.0440      1.00000
    234     -37.0403      1.00000
    235     -37.0094      1.00000
    236     -37.0090      1.00000
    237     -37.0076      1.00000
    238     -37.0070      1.00000
    239     -37.0005      1.00000
    240     -36.9997      1.00000
    241     -36.9987      1.00000
    242     -36.9983      1.00000
    243     -36.9775      1.00000
    244     -36.9768      1.00000
    245     -36.8697      1.00000
    246     -36.8671      1.00000
    247     -36.8401      1.00000
    248     -36.8396      1.00000
    249     -36.8373      1.00000
    250     -36.8342      1.00000
    251     -36.8332      1.00000
    252     -36.8294      1.00000
    253     -36.8294      1.00000
    254     -36.8288      1.00000
    255     -36.8027      1.00000
    256     -36.8010      1.00000
    257     -36.7953      1.00000
    258     -36.7951      1.00000
    259     -36.7947      1.00000
    260     -36.7936      1.00000
    261     -36.7919      1.00000
    262     -36.7911      1.00000
    263     -36.7881      1.00000
    264     -36.7874      1.00000
    265     -36.7518      1.00000
    266     -36.7511      1.00000
    267     -36.7483      1.00000
    268     -36.7480      1.00000
    269     -36.7454      1.00000
    270     -36.7423      1.00000
    271     -36.7252      1.00000
    272     -36.7246      1.00000
    273     -36.7067      1.00000
    274     -36.7059      1.00000
    275     -31.3226      1.00000
    276     -31.3217      1.00000
    277     -31.3171      1.00000
    278     -31.3166      1.00000
    279     -31.2992      1.00000
    280     -31.2991      1.00000
    281     -18.5103      1.00000
    282     -18.5094      1.00000
    283     -18.4615      1.00000
    284     -18.4603      1.00000
    285     -18.4475      1.00000
    286     -18.4460      1.00000
    287     -18.4249      1.00000
    288     -18.4231      1.00000
    289     -18.4125      1.00000
    290     -18.4111      1.00000
    291     -18.4009      1.00000
    292     -18.3988      1.00000
    293     -18.3881      1.00000
    294     -18.3868      1.00000
    295     -18.3796      1.00000
    296     -18.3791      1.00000
    297     -18.3576      1.00000
    298     -18.3547      1.00000
    299     -18.3370      1.00000
    300     -18.3367      1.00000
    301     -18.3289      1.00000
    302     -18.3278      1.00000
    303     -18.3165      1.00000
    304     -18.3149      1.00000
    305     -18.3091      1.00000
    306     -18.3068      1.00000
    307     -18.3049      1.00000
    308     -18.3026      1.00000
    309     -18.3020      1.00000
    310     -18.3005      1.00000
    311     -18.2931      1.00000
    312     -18.2925      1.00000
    313     -18.2888      1.00000
    314     -18.2878      1.00000
    315     -18.2820      1.00000
    316     -18.2784      1.00000
    317     -18.2757      1.00000
    318     -18.2750      1.00000
    319     -18.2620      1.00000
    320     -18.2615      1.00000
    321     -18.2572      1.00000
    322     -18.2567      1.00000
    323     -18.2558      1.00000
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    326     -18.2525      1.00000
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    332     -18.2365      1.00000
    333     -18.2336      1.00000
    334     -18.2330      1.00000
    335     -18.2319      1.00000
    336     -18.2313      1.00000
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    338     -18.2290      1.00000
    339     -18.2241      1.00000
    340     -18.2217      1.00000
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    344     -18.2141      1.00000
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    347     -18.1939      1.00000
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    350     -18.1795      1.00000
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    355     -18.1625      1.00000
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   1520       4.2689      0.00000
   1521       4.2738      0.00000
   1522       4.2822      0.00000
   1523       4.2889      0.00000
   1524       4.2997      0.00000
   1525       4.3040      0.00000
   1526       4.3108      0.00000
   1527       4.3169      0.00000
   1528       4.3253      0.00000
   1529       4.3342      0.00000
   1530       4.3414      0.00000
   1531       4.3543      0.00000
   1532       4.3574      0.00000
   1533       4.3633      0.00000
   1534       4.3692      0.00000
   1535       4.3789      0.00000
   1536       4.3927      0.00000
   1537       4.3933      0.00000
   1538       4.3954      0.00000
   1539       4.4083      0.00000
   1540       4.4085      0.00000
   1541       4.4125      0.00000
   1542       4.4134      0.00000
   1543       4.4163      0.00000
   1544       4.4223      0.00000
   1545       4.4242      0.00000
   1546       4.4302      0.00000
   1547       4.4352      0.00000
   1548       4.4379      0.00000
   1549       4.4404      0.00000
   1550       4.4429      0.00000
   1551       4.4498      0.00000
   1552       4.4684      0.00000
   1553       4.5315      0.00000
   1554       4.5342      0.00000
   1555       4.5408      0.00000
   1556       4.5430      0.00000
   1557       4.5478      0.00000
   1558       4.5637      0.00000
   1559       4.5670      0.00000
   1560       4.5691      0.00000
   1561       4.5830      0.00000
   1562       4.5850      0.00000
   1563       4.5884      0.00000
   1564       4.5976      0.00000
   1565       4.6175      0.00000
   1566       4.6196      0.00000
   1567       4.6391      0.00000
   1568       4.6410      0.00000
   1569       4.6612      0.00000
   1570       4.6622      0.00000
   1571       4.6722      0.00000
   1572       4.6784      0.00000
   1573       4.6838      0.00000
   1574       4.6980      0.00000
   1575       4.7049      0.00000
   1576       4.7077      0.00000
   1577       4.7175      0.00000
   1578       4.7322      0.00000
   1579       4.7352      0.00000
   1580       4.7507      0.00000
   1581       4.7510      0.00000
   1582       4.7622      0.00000
   1583       4.7677      0.00000
   1584       4.7696      0.00000
   1585       4.8430      0.00000
   1586       4.8459      0.00000
   1587       4.8623      0.00000
   1588       4.8686      0.00000
   1589       4.8888      0.00000
   1590       4.8918      0.00000
   1591       4.9076      0.00000
   1592       4.9160      0.00000
   1593       4.9312      0.00000
   1594       4.9509      0.00000
   1595       4.9663      0.00000
   1596       4.9721      0.00000
   1597       4.9779      0.00000
   1598       4.9859      0.00000
   1599       4.9887      0.00000
   1600       5.0048      0.00000
   1601       5.0182      0.00000
   1602       5.2062      0.00000
   1603       5.2340      0.00000
   1604       5.2370      0.00000
   1605       5.2507      0.00000
   1606       5.2811      0.00000
   1607       5.2920      0.00000
   1608       5.3082      0.00000
   1609       5.6063      0.00000
   1610       5.6218      0.00000
   1611       5.6314      0.00000
   1612       5.8750      0.00000
   1613       5.9050      0.00000
   1614       5.9099      0.00000
   1615       5.9332      0.00000
   1616       6.0031      0.00000
   1617       6.0133      0.00000
   1618       6.0289      0.00000
   1619       6.0992      0.00000
   1620       6.1926      0.00000
   1621       6.2143      0.00000
   1622       6.2421      0.00000
   1623       6.2674      0.00000
   1624       6.2718      0.00000
   1625       6.2807      0.00000
   1626       6.3487      0.00000
   1627       6.3648      0.00000
   1628       6.4781      0.00000
   1629       6.5032      0.00000
   1630       6.5569      0.00000
   1631       6.5783      0.00000
   1632       6.5842      0.00000
   1633       6.5948      0.00000
   1634       6.6037      0.00000
   1635       6.6166      0.00000
   1636       6.6327      0.00000
   1637       6.6410      0.00000
   1638       6.6533      0.00000
   1639       6.6640      0.00000
   1640       6.7179      0.00000
   1641       6.7815      0.00000
   1642       6.7967      0.00000
   1643       6.8087      0.00000
   1644       6.8157      0.00000
   1645       6.8314      0.00000
   1646       6.8387      0.00000
   1647       6.8561      0.00000
   1648       6.8799      0.00000
   1649       6.8969      0.00000
   1650       6.9051      0.00000
   1651       6.9230      0.00000
   1652       6.9364      0.00000
   1653       6.9445      0.00000
   1654       6.9553      0.00000
   1655       6.9603      0.00000
   1656       6.9654      0.00000
   1657       6.9776      0.00000
   1658       6.9998      0.00000
   1659       7.0298      0.00000
   1660       7.0458      0.00000
   1661       7.0473      0.00000
   1662       7.0524      0.00000
   1663       7.0577      0.00000
   1664       7.0621      0.00000
   1665       7.0755      0.00000
   1666       7.0801      0.00000
   1667       7.0909      0.00000
   1668       7.1058      0.00000
   1669       7.1129      0.00000
   1670       7.1210      0.00000
   1671       7.1249      0.00000
   1672       7.1303      0.00000
   1673       7.1337      0.00000
   1674       7.1495      0.00000
   1675       7.2314      0.00000
   1676       7.2481      0.00000
   1677       7.2604      0.00000
   1678       7.2641      0.00000
   1679       7.2749      0.00000
   1680       7.2810      0.00000
   1681       7.2859      0.00000
   1682       7.2948      0.00000
   1683       7.2985      0.00000
   1684       7.3023      0.00000
   1685       7.3116      0.00000
   1686       7.3205      0.00000
   1687       7.3223      0.00000
   1688       7.3303      0.00000
   1689       7.3357      0.00000
   1690       7.3517      0.00000
   1691       7.3548      0.00000
   1692       7.3606      0.00000
   1693       7.3771      0.00000
   1694       7.3832      0.00000
   1695       7.3917      0.00000
   1696       7.3953      0.00000
   1697       7.3972      0.00000
   1698       7.3989      0.00000
   1699       7.4046      0.00000
   1700       7.4107      0.00000
   1701       7.4205      0.00000
   1702       7.4282      0.00000
   1703       7.4321      0.00000
   1704       7.4395      0.00000
   1705       7.4477      0.00000
   1706       7.4601      0.00000
   1707       7.6260      0.00000
   1708       7.6321      0.00000
   1709       7.6420      0.00000
   1710       7.6555      0.00000
   1711       7.6657      0.00000
   1712       7.6804      0.00000
   1713       7.6871      0.00000
   1714       7.6989      0.00000
   1715       7.7075      0.00000
   1716       7.7125      0.00000
   1717       7.7147      0.00000
   1718       7.7258      0.00000
   1719       7.7355      0.00000
   1720       7.7423      0.00000
   1721       7.7641      0.00000
   1722       7.7678      0.00000
   1723       7.7767      0.00000
   1724       7.7894      0.00000
   1725       7.7916      0.00000
   1726       7.7992      0.00000
   1727       7.8053      0.00000
   1728       7.8096      0.00000
   1729       7.8191      0.00000
   1730       7.8227      0.00000
   1731       7.8287      0.00000
   1732       7.8387      0.00000
   1733       7.8438      0.00000
   1734       7.8522      0.00000
   1735       7.8576      0.00000
   1736       7.8655      0.00000
   1737       7.8730      0.00000
   1738       7.8765      0.00000
   1739       7.8845      0.00000
   1740       7.8885      0.00000
   1741       7.9014      0.00000
   1742       7.9102      0.00000
   1743       7.9200      0.00000
   1744       7.9262      0.00000
   1745       7.9374      0.00000
   1746       7.9477      0.00000
   1747       7.9547      0.00000
   1748       7.9658      0.00000
   1749       7.9819      0.00000
   1750       7.9932      0.00000
   1751       7.9994      0.00000
   1752       8.0226      0.00000
   1753       8.0545      0.00000
   1754       8.0616      0.00000
   1755       8.1459      0.00000
   1756       8.1571      0.00000
   1757       8.1643      0.00000
   1758       8.1701      0.00000
   1759       8.1854      0.00000
   1760       8.2098      0.00000
   1761       8.2208      0.00000
   1762       8.2302      0.00000
   1763       8.2373      0.00000
   1764       8.2477      0.00000
   1765       8.2556      0.00000
   1766       8.2691      0.00000
   1767       8.2702      0.00000
   1768       8.2834      0.00000
   1769       8.2884      0.00000
   1770       8.2987      0.00000
   1771       8.3100      0.00000
   1772       8.3190      0.00000
   1773       8.3364      0.00000
   1774       8.3459      0.00000
   1775       8.3539      0.00000
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   1779       8.3908      0.00000
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   1791       8.4961      0.00000
   1792       8.5065      0.00000
   1793       8.5151      0.00000
   1794       8.5217      0.00000
   1795       8.5270      0.00000
   1796       8.5365      0.00000
   1797       8.5515      0.00000
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   1799       8.5627      0.00000
   1800       8.5678      0.00000
   1801       8.5780      0.00000
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   1822       8.7757      0.00000
   1823       8.7844      0.00000
   1824       8.7961      0.00000
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   1827       8.8325      0.00000
   1828       8.8334      0.00000
   1829       8.8484      0.00000
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   1831       8.8660      0.00000
   1832       8.8709      0.00000
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   1835       8.9097      0.00000
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   1848       9.0374      0.00000
   1849       9.0487      0.00000
   1850       9.0597      0.00000
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   1889       9.4384      0.00000
   1890       9.4592      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9409      1.00000
      2     -54.9401      1.00000
      3     -49.7678      1.00000
      4     -49.7667      1.00000
      5     -49.7659      1.00000
      6     -49.7627      1.00000
      7     -49.7623      1.00000
      8     -49.7612      1.00000
      9     -49.7089      1.00000
     10     -49.7076      1.00000
     11     -49.7068      1.00000
     12     -49.7053      1.00000
     13     -49.7051      1.00000
     14     -49.7032      1.00000
     15     -49.6956      1.00000
     16     -49.6918      1.00000
     17     -49.6834      1.00000
     18     -49.6827      1.00000
     19     -49.6807      1.00000
     20     -49.6798      1.00000
     21     -49.6756      1.00000
     22     -49.6745      1.00000
     23     -49.6624      1.00000
     24     -49.6621      1.00000
     25     -49.6543      1.00000
     26     -49.6537      1.00000
     27     -49.6416      1.00000
     28     -49.6406      1.00000
     29     -49.6404      1.00000
     30     -49.6399      1.00000
     31     -49.6311      1.00000
     32     -49.6306      1.00000
     33     -49.6275      1.00000
     34     -49.6272      1.00000
     35     -49.6260      1.00000
     36     -49.6251      1.00000
     37     -49.6227      1.00000
     38     -49.6223      1.00000
     39     -49.6219      1.00000
     40     -49.6212      1.00000
     41     -49.6211      1.00000
     42     -49.6201      1.00000
     43     -49.6199      1.00000
     44     -49.6196      1.00000
     45     -49.6191      1.00000
     46     -49.6190      1.00000
     47     -49.6165      1.00000
     48     -49.6164      1.00000
     49     -49.6133      1.00000
     50     -49.6131      1.00000
     51     -49.6092      1.00000
     52     -49.6086      1.00000
     53     -49.6074      1.00000
     54     -49.6072      1.00000
     55     -49.6004      1.00000
     56     -49.6003      1.00000
     57     -49.6000      1.00000
     58     -49.5997      1.00000
     59     -49.5990      1.00000
     60     -49.5989      1.00000
     61     -49.5981      1.00000
     62     -49.5978      1.00000
     63     -49.5975      1.00000
     64     -49.5971      1.00000
     65     -49.5969      1.00000
     66     -49.5967      1.00000
     67     -49.5958      1.00000
     68     -49.5957      1.00000
     69     -49.5952      1.00000
     70     -49.5936      1.00000
     71     -49.5935      1.00000
     72     -49.5931      1.00000
     73     -49.5865      1.00000
     74     -49.5862      1.00000
     75     -49.5843      1.00000
     76     -49.5841      1.00000
     77     -49.5840      1.00000
     78     -49.5838      1.00000
     79     -49.5836      1.00000
     80     -49.5836      1.00000
     81     -49.5834      1.00000
     82     -49.5833      1.00000
     83     -49.5811      1.00000
     84     -49.5800      1.00000
     85     -49.5792      1.00000
     86     -49.5779      1.00000
     87     -49.5776      1.00000
     88     -49.5774      1.00000
     89     -49.5772      1.00000
     90     -49.5770      1.00000
     91     -49.5768      1.00000
     92     -49.5768      1.00000
     93     -49.5765      1.00000
     94     -49.5762      1.00000
     95     -49.5761      1.00000
     96     -49.5758      1.00000
     97     -49.5755      1.00000
     98     -49.5739      1.00000
     99     -49.5738      1.00000
    100     -49.5735      1.00000
    101     -49.5730      1.00000
    102     -49.5726      1.00000
    103     -49.5718      1.00000
    104     -49.5718      1.00000
    105     -49.5690      1.00000
    106     -49.5686      1.00000
    107     -49.5681      1.00000
    108     -49.5679      1.00000
    109     -49.5679      1.00000
    110     -49.5664      1.00000
    111     -49.5660      1.00000
    112     -49.5658      1.00000
    113     -49.5626      1.00000
    114     -49.5625      1.00000
    115     -49.5624      1.00000
    116     -49.5624      1.00000
    117     -49.5610      1.00000
    118     -49.5606      1.00000
    119     -49.5604      1.00000
    120     -49.5598      1.00000
    121     -49.5578      1.00000
    122     -49.5576      1.00000
    123     -49.5563      1.00000
    124     -49.5552      1.00000
    125     -49.5528      1.00000
    126     -49.5525      1.00000
    127     -49.5525      1.00000
    128     -49.5522      1.00000
    129     -49.5516      1.00000
    130     -49.5515      1.00000
    131     -49.5504      1.00000
    132     -49.5499      1.00000
    133     -49.5494      1.00000
    134     -49.5488      1.00000
    135     -49.5481      1.00000
    136     -49.5478      1.00000
    137     -49.5477      1.00000
    138     -49.5471      1.00000
    139     -49.5469      1.00000
    140     -49.5468      1.00000
    141     -49.5442      1.00000
    142     -49.5437      1.00000
    143     -49.5436      1.00000
    144     -49.5431      1.00000
    145     -49.5429      1.00000
    146     -49.5414      1.00000
    147     -49.5408      1.00000
    148     -49.5406      1.00000
    149     -49.5403      1.00000
    150     -49.5391      1.00000
    151     -49.5387      1.00000
    152     -49.5386      1.00000
    153     -49.5363      1.00000
    154     -49.5361      1.00000
    155     -49.5355      1.00000
    156     -49.5353      1.00000
    157     -49.5329      1.00000
    158     -49.5328      1.00000
    159     -49.5317      1.00000
    160     -49.5300      1.00000
    161     -49.5299      1.00000
    162     -49.5296      1.00000
    163     -49.5285      1.00000
    164     -49.5284      1.00000
    165     -49.5272      1.00000
    166     -49.5271      1.00000
    167     -49.5268      1.00000
    168     -49.5258      1.00000
    169     -49.5256      1.00000
    170     -49.5237      1.00000
    171     -49.5236      1.00000
    172     -49.5235      1.00000
    173     -49.5214      1.00000
    174     -49.5212      1.00000
    175     -49.5208      1.00000
    176     -49.5202      1.00000
    177     -49.5202      1.00000
    178     -49.5195      1.00000
    179     -49.5179      1.00000
    180     -49.5167      1.00000
    181     -49.5125      1.00000
    182     -49.5118      1.00000
    183     -49.5001      1.00000
    184     -49.4995      1.00000
    185     -49.4965      1.00000
    186     -49.4955      1.00000
    187     -49.4955      1.00000
    188     -49.4938      1.00000
    189     -49.4862      1.00000
    190     -49.4858      1.00000
    191     -49.4844      1.00000
    192     -49.4832      1.00000
    193     -49.4283      1.00000
    194     -49.4270      1.00000
    195     -38.6758      1.00000
    196     -38.6751      1.00000
    197     -38.6693      1.00000
    198     -38.6688      1.00000
    199     -38.6407      1.00000
    200     -38.6350      1.00000
    201     -38.6323      1.00000
    202     -38.6271      1.00000
    203     -38.6268      1.00000
    204     -38.6262      1.00000
    205     -38.6212      1.00000
    206     -38.6203      1.00000
    207     -38.6102      1.00000
    208     -38.6096      1.00000
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   1594       4.9549      0.00000
   1595       4.9582      0.00000
   1596       4.9668      0.00000
   1597       4.9699      0.00000
   1598       4.9830      0.00000
   1599       5.0060      0.00000
   1600       5.0318      0.00000
   1601       5.0387      0.00000
   1602       5.2075      0.00000
   1603       5.2284      0.00000
   1604       5.2451      0.00000
   1605       5.2498      0.00000
   1606       5.2854      0.00000
   1607       5.2966      0.00000
   1608       5.3129      0.00000
   1609       5.5935      0.00000
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   1611       5.6520      0.00000
   1612       5.8568      0.00000
   1613       5.8667      0.00000
   1614       5.8850      0.00000
   1615       5.8958      0.00000
   1616       5.9852      0.00000
   1617       6.0688      0.00000
   1618       6.0833      0.00000
   1619       6.1644      0.00000
   1620       6.1923      0.00000
   1621       6.2175      0.00000
   1622       6.2499      0.00000
   1623       6.2618      0.00000
   1624       6.3279      0.00000
   1625       6.3285      0.00000
   1626       6.3654      0.00000
   1627       6.3846      0.00000
   1628       6.4603      0.00000
   1629       6.4799      0.00000
   1630       6.5294      0.00000
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   1632       6.5812      0.00000
   1633       6.5854      0.00000
   1634       6.6003      0.00000
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   1637       6.6401      0.00000
   1638       6.6492      0.00000
   1639       6.6680      0.00000
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   1657       7.0103      0.00000
   1658       7.0185      0.00000
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   1660       7.0382      0.00000
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   1664       7.0651      0.00000
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   1847       9.0258      0.00000
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   1849       9.0407      0.00000
   1850       9.0560      0.00000
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   1890       9.4678      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9409      1.00000
      2     -54.9401      1.00000
      3     -49.7678      1.00000
      4     -49.7667      1.00000
      5     -49.7659      1.00000
      6     -49.7627      1.00000
      7     -49.7623      1.00000
      8     -49.7612      1.00000
      9     -49.7089      1.00000
     10     -49.7076      1.00000
     11     -49.7068      1.00000
     12     -49.7053      1.00000
     13     -49.7051      1.00000
     14     -49.7032      1.00000
     15     -49.6956      1.00000
     16     -49.6918      1.00000
     17     -49.6834      1.00000
     18     -49.6827      1.00000
     19     -49.6807      1.00000
     20     -49.6798      1.00000
     21     -49.6756      1.00000
     22     -49.6745      1.00000
     23     -49.6624      1.00000
     24     -49.6621      1.00000
     25     -49.6543      1.00000
     26     -49.6537      1.00000
     27     -49.6416      1.00000
     28     -49.6406      1.00000
     29     -49.6404      1.00000
     30     -49.6399      1.00000
     31     -49.6311      1.00000
     32     -49.6306      1.00000
     33     -49.6275      1.00000
     34     -49.6272      1.00000
     35     -49.6260      1.00000
     36     -49.6251      1.00000
     37     -49.6227      1.00000
     38     -49.6223      1.00000
     39     -49.6219      1.00000
     40     -49.6212      1.00000
     41     -49.6211      1.00000
     42     -49.6201      1.00000
     43     -49.6199      1.00000
     44     -49.6196      1.00000
     45     -49.6191      1.00000
     46     -49.6190      1.00000
     47     -49.6165      1.00000
     48     -49.6164      1.00000
     49     -49.6133      1.00000
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   1624       6.3002      0.00000
   1625       6.3306      0.00000
   1626       6.3564      0.00000
   1627       6.3807      0.00000
   1628       6.4711      0.00000
   1629       6.5152      0.00000
   1630       6.5187      0.00000
   1631       6.5437      0.00000
   1632       6.5828      0.00000
   1633       6.5873      0.00000
   1634       6.6022      0.00000
   1635       6.6030      0.00000
   1636       6.6184      0.00000
   1637       6.6232      0.00000
   1638       6.6521      0.00000
   1639       6.6703      0.00000
   1640       6.6972      0.00000
   1641       6.7591      0.00000
   1642       6.7807      0.00000
   1643       6.7994      0.00000
   1644       6.8239      0.00000
   1645       6.8327      0.00000
   1646       6.8374      0.00000
   1647       6.8595      0.00000
   1648       6.8631      0.00000
   1649       6.8798      0.00000
   1650       6.9024      0.00000
   1651       6.9131      0.00000
   1652       6.9325      0.00000
   1653       6.9674      0.00000
   1654       6.9828      0.00000
   1655       6.9867      0.00000
   1656       6.9914      0.00000
   1657       7.0089      0.00000
   1658       7.0201      0.00000
   1659       7.0278      0.00000
   1660       7.0316      0.00000
   1661       7.0436      0.00000
   1662       7.0484      0.00000
   1663       7.0584      0.00000
   1664       7.0632      0.00000
   1665       7.0779      0.00000
   1666       7.0833      0.00000
   1667       7.0865      0.00000
   1668       7.1043      0.00000
   1669       7.1080      0.00000
   1670       7.1134      0.00000
   1671       7.1167      0.00000
   1672       7.1298      0.00000
   1673       7.1369      0.00000
   1674       7.1401      0.00000
   1675       7.2287      0.00000
   1676       7.2465      0.00000
   1677       7.2566      0.00000
   1678       7.2625      0.00000
   1679       7.2750      0.00000
   1680       7.2795      0.00000
   1681       7.2831      0.00000
   1682       7.2892      0.00000
   1683       7.2978      0.00000
   1684       7.3023      0.00000
   1685       7.3058      0.00000
   1686       7.3171      0.00000
   1687       7.3290      0.00000
   1688       7.3334      0.00000
   1689       7.3387      0.00000
   1690       7.3553      0.00000
   1691       7.3588      0.00000
   1692       7.3646      0.00000
   1693       7.3755      0.00000
   1694       7.3818      0.00000
   1695       7.3883      0.00000
   1696       7.3918      0.00000
   1697       7.3967      0.00000
   1698       7.4028      0.00000
   1699       7.4109      0.00000
   1700       7.4134      0.00000
   1701       7.4169      0.00000
   1702       7.4263      0.00000
   1703       7.4326      0.00000
   1704       7.4366      0.00000
   1705       7.4523      0.00000
   1706       7.4610      0.00000
   1707       7.6176      0.00000
   1708       7.6248      0.00000
   1709       7.6491      0.00000
   1710       7.6544      0.00000
   1711       7.6691      0.00000
   1712       7.6827      0.00000
   1713       7.6929      0.00000
   1714       7.7013      0.00000
   1715       7.7147      0.00000
   1716       7.7181      0.00000
   1717       7.7221      0.00000
   1718       7.7263      0.00000
   1719       7.7363      0.00000
   1720       7.7470      0.00000
   1721       7.7587      0.00000
   1722       7.7659      0.00000
   1723       7.7697      0.00000
   1724       7.7896      0.00000
   1725       7.7908      0.00000
   1726       7.7981      0.00000
   1727       7.8110      0.00000
   1728       7.8212      0.00000
   1729       7.8282      0.00000
   1730       7.8295      0.00000
   1731       7.8342      0.00000
   1732       7.8426      0.00000
   1733       7.8471      0.00000
   1734       7.8519      0.00000
   1735       7.8599      0.00000
   1736       7.8650      0.00000
   1737       7.8704      0.00000
   1738       7.8786      0.00000
   1739       7.8864      0.00000
   1740       7.8923      0.00000
   1741       7.8999      0.00000
   1742       7.9094      0.00000
   1743       7.9193      0.00000
   1744       7.9230      0.00000
   1745       7.9327      0.00000
   1746       7.9359      0.00000
   1747       7.9425      0.00000
   1748       7.9553      0.00000
   1749       7.9611      0.00000
   1750       7.9749      0.00000
   1751       7.9944      0.00000
   1752       8.0128      0.00000
   1753       8.0147      0.00000
   1754       8.0418      0.00000
   1755       8.1093      0.00000
   1756       8.1570      0.00000
   1757       8.1790      0.00000
   1758       8.1841      0.00000
   1759       8.1996      0.00000
   1760       8.2023      0.00000
   1761       8.2199      0.00000
   1762       8.2401      0.00000
   1763       8.2466      0.00000
   1764       8.2597      0.00000
   1765       8.2661      0.00000
   1766       8.2804      0.00000
   1767       8.2863      0.00000
   1768       8.2997      0.00000
   1769       8.3127      0.00000
   1770       8.3179      0.00000
   1771       8.3277      0.00000
   1772       8.3360      0.00000
   1773       8.3421      0.00000
   1774       8.3557      0.00000
   1775       8.3622      0.00000
   1776       8.3721      0.00000
   1777       8.3778      0.00000
   1778       8.3846      0.00000
   1779       8.3943      0.00000
   1780       8.4032      0.00000
   1781       8.4103      0.00000
   1782       8.4174      0.00000
   1783       8.4338      0.00000
   1784       8.4381      0.00000
   1785       8.4451      0.00000
   1786       8.4543      0.00000
   1787       8.4602      0.00000
   1788       8.4685      0.00000
   1789       8.4751      0.00000
   1790       8.4836      0.00000
   1791       8.4965      0.00000
   1792       8.5011      0.00000
   1793       8.5070      0.00000
   1794       8.5180      0.00000
   1795       8.5240      0.00000
   1796       8.5280      0.00000
   1797       8.5388      0.00000
   1798       8.5459      0.00000
   1799       8.5591      0.00000
   1800       8.5606      0.00000
   1801       8.5689      0.00000
   1802       8.5751      0.00000
   1803       8.5847      0.00000
   1804       8.5906      0.00000
   1805       8.6051      0.00000
   1806       8.6120      0.00000
   1807       8.6323      0.00000
   1808       8.6386      0.00000
   1809       8.6427      0.00000
   1810       8.6613      0.00000
   1811       8.6678      0.00000
   1812       8.6770      0.00000
   1813       8.6850      0.00000
   1814       8.6996      0.00000
   1815       8.7131      0.00000
   1816       8.7275      0.00000
   1817       8.7329      0.00000
   1818       8.7400      0.00000
   1819       8.7515      0.00000
   1820       8.7592      0.00000
   1821       8.7734      0.00000
   1822       8.7867      0.00000
   1823       8.7949      0.00000
   1824       8.7991      0.00000
   1825       8.8102      0.00000
   1826       8.8169      0.00000
   1827       8.8265      0.00000
   1828       8.8351      0.00000
   1829       8.8449      0.00000
   1830       8.8547      0.00000
   1831       8.8651      0.00000
   1832       8.8760      0.00000
   1833       8.8972      0.00000
   1834       8.9015      0.00000
   1835       8.9183      0.00000
   1836       8.9345      0.00000
   1837       8.9363      0.00000
   1838       8.9442      0.00000
   1839       8.9500      0.00000
   1840       8.9603      0.00000
   1841       8.9718      0.00000
   1842       8.9835      0.00000
   1843       8.9864      0.00000
   1844       8.9976      0.00000
   1845       9.0126      0.00000
   1846       9.0166      0.00000
   1847       9.0277      0.00000
   1848       9.0489      0.00000
   1849       9.0538      0.00000
   1850       9.0681      0.00000
   1851       9.0771      0.00000
   1852       9.0841      0.00000
   1853       9.0891      0.00000
   1854       9.0978      0.00000
   1855       9.1031      0.00000
   1856       9.1142      0.00000
   1857       9.1186      0.00000
   1858       9.1284      0.00000
   1859       9.1433      0.00000
   1860       9.1466      0.00000
   1861       9.1601      0.00000
   1862       9.1714      0.00000
   1863       9.1787      0.00000
   1864       9.1935      0.00000
   1865       9.1961      0.00000
   1866       9.2107      0.00000
   1867       9.2159      0.00000
   1868       9.2207      0.00000
   1869       9.2261      0.00000
   1870       9.2350      0.00000
   1871       9.2526      0.00000
   1872       9.2533      0.00000
   1873       9.2650      0.00000
   1874       9.2705      0.00000
   1875       9.2799      0.00000
   1876       9.2930      0.00000
   1877       9.2980      0.00000
   1878       9.3147      0.00000
   1879       9.3205      0.00000
   1880       9.3336      0.00000
   1881       9.3374      0.00000
   1882       9.3533      0.00000
   1883       9.3667      0.00000
   1884       9.3777      0.00000
   1885       9.3851      0.00000
   1886       9.3891      0.00000
   1887       9.4089      0.00000
   1888       9.4249      0.00000
   1889       9.4351      0.00000
   1890       9.4536      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.779   0.013   0.010   6.333  -0.005  -0.004   0.001  -0.003
  0.013 -49.779   0.012  -0.005   6.333  -0.005  -0.007   0.018
  0.010   0.012 -49.780  -0.004  -0.005   6.333  -0.006   0.016
  6.333  -0.005  -0.004   4.600   0.001   0.001  -0.000   0.000
 -0.005   6.333  -0.005   0.001   4.600   0.001   0.000  -0.000
 -0.004  -0.005   6.333   0.001   0.001   4.600   0.000  -0.000
  0.001  -0.007  -0.006  -0.000   0.000   0.000   2.988 -10.951
 -0.003   0.018   0.016   0.000  -0.000  -0.000 -10.951  45.559
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.774   0.013   0.010   6.331  -0.005  -0.004   0.001  -0.002
  0.013 -49.773   0.011  -0.005   6.331  -0.005  -0.008   0.020
  0.010   0.011 -49.774  -0.004  -0.005   6.331  -0.007   0.017
  6.331  -0.005  -0.004   4.603   0.001   0.001  -0.000   0.000
 -0.005   6.331  -0.005   0.001   4.603   0.001   0.000  -0.000
 -0.004  -0.005   6.331   0.001   0.001   4.603   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.017   0.000  -0.000  -0.000 -10.952  45.560
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.005   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.005   0.062   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.062   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.010   0.009   0.803   0.012   0.010   0.014   0.002   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.001
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.002   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.001  -0.001  -0.001   0.028
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000   0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.280
    2        0.138   6.088   0.056   6.282
    3        0.137   6.088   0.055   6.281
    4        0.138   6.089   0.056   6.282
    5        0.138   6.088   0.056   6.282
    6        0.138   6.089   0.056   6.283
    7        0.138   6.089   0.056   6.282
    8        0.138   6.089   0.056   6.283
    9        2.032   5.861   0.259   8.151
   10        2.032   5.861   0.260   8.153
   11        2.032   5.860   0.258   8.151
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.034   5.862   0.269   8.165
   19        2.033   5.863   0.272   8.168
   20        2.034   5.862   0.269   8.165
   21        2.033   5.861   0.267   8.161
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.161
   24        2.033   5.862   0.268   8.164
   25        2.033   5.861   0.265   8.159
   26        2.033   5.862   0.267   8.162
   27        2.033   5.861   0.265   8.159
   28        2.033   5.862   0.267   8.162
   29        2.033   5.863   0.270   8.166
   30        2.033   5.862   0.268   8.163
   31        2.033   5.862   0.269   8.165
   32        2.033   5.862   0.268   8.163
   33        2.035   5.867   0.279   8.180
   34        2.035   5.867   0.279   8.181
   35        2.035   5.867   0.279   8.180
   36        2.035   5.867   0.279   8.181
   37        2.035   5.867   0.280   8.182
   38        2.036   5.867   0.281   8.183
   39        2.035   5.867   0.279   8.181
   40        2.036   5.867   0.281   8.183
   41        2.037   5.868   0.296   8.202
   42        2.038   5.868   0.296   8.202
   43        2.038   5.868   0.296   8.202
   44        2.038   5.868   0.296   8.202
   45        2.037   5.869   0.299   8.205
   46        2.037   5.868   0.295   8.200
   47        2.037   5.869   0.299   8.206
   48        2.037   5.868   0.295   8.200
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.036   5.867   0.289   8.193
   55        2.036   5.867   0.286   8.189
   56        2.036   5.867   0.289   8.193
   57        2.036   5.867   0.289   8.192
   58        2.036   5.867   0.287   8.191
   59        2.036   5.867   0.289   8.193
   60        2.036   5.867   0.287   8.191
   61        2.037   5.868   0.292   8.197
   62        2.036   5.867   0.288   8.192
   63        2.037   5.868   0.292   8.198
   64        2.036   5.867   0.288   8.192
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.798  12.526
   67        0.328   6.403   5.796  12.528
   68        0.328   6.401   5.798  12.526
   69        0.328   6.402   5.795  12.525
   70        0.322   6.392   5.815  12.529
   71        0.328   6.402   5.795  12.525
   72        0.322   6.392   5.814  12.528
   73        0.329   6.404   5.795  12.528
   74        0.324   6.395   5.810  12.528
   75        0.329   6.404   5.795  12.528
   76        0.323   6.395   5.810  12.528
   77        0.329   6.405   5.795  12.529
   78        0.329   6.404   5.796  12.528
   79        0.329   6.405   5.795  12.529
   80        0.329   6.404   5.796  12.528
   81        0.325   6.398   5.816  12.539
   82        0.330   6.405   5.799  12.535
   83        0.325   6.398   5.816  12.539
   84        0.330   6.406   5.799  12.535
   85        0.329   6.405   5.799  12.533
   86        0.330   6.405   5.799  12.534
   87        0.329   6.405   5.799  12.533
   88        0.330   6.405   5.799  12.534
   89        0.320   6.390   5.814  12.524
   90        0.327   6.401   5.793  12.520
   91        0.320   6.389   5.814  12.523
   92        0.327   6.401   5.793  12.520
   93        0.327   6.401   5.792  12.520
   94        0.327   6.401   5.792  12.520
   95        0.327   6.401   5.792  12.520
   96        0.327   6.401   5.792  12.519
   97        0.326   6.397   5.795  12.518
   98        0.324   6.394   5.795  12.513
   99        0.326   6.397   5.794  12.517
  100        0.324   6.394   5.795  12.513
  101        0.323   6.393   5.796  12.512
  102        0.323   6.393   5.795  12.511
  103        0.323   6.393   5.795  12.511
  104        0.323   6.393   5.795  12.511
  105        0.328   6.404   5.802  12.534
  106        0.328   6.404   5.797  12.529
  107        0.328   6.404   5.802  12.534
  108        0.328   6.404   5.797  12.529
  109        0.328   6.403   5.803  12.535
  110        0.328   6.403   5.796  12.528
  111        0.328   6.403   5.803  12.534
  112        0.328   6.403   5.796  12.527
  113        0.323   6.392   5.789  12.504
  114        0.320   6.386   5.796  12.502
  115        0.324   6.392   5.789  12.505
  116        0.320   6.386   5.796  12.502
  117        0.323   6.390   5.787  12.500
  118        0.320   6.384   5.794  12.498
  119        0.323   6.390   5.787  12.500
  120        0.320   6.384   5.794  12.497
  121        0.324   6.393   5.791  12.507
  122        0.323   6.390   5.788  12.501
  123        0.324   6.393   5.791  12.508
  124        0.323   6.391   5.788  12.502
  125        0.316   6.379   5.802  12.498
  126        0.323   6.390   5.789  12.502
  127        0.317   6.380   5.802  12.499
  128        0.323   6.390   5.789  12.502
  129        0.353   0.446   0.000   0.799
  130        0.353   0.445   0.000   0.798
  131        0.353   0.445   0.000   0.798
  132        0.353   0.445   0.000   0.798
  133        0.353   0.445   0.000   0.798
  134        0.352   0.445   0.000   0.797
  135        0.353   0.445   0.000   0.798
  136        0.352   0.445   0.000   0.797
  137        0.350   0.438   0.000   0.788
  138        0.350   0.438   0.000   0.789
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.789
  141        0.350   0.438   0.000   0.789
  142        0.351   0.439   0.000   0.789
  143        0.350   0.438   0.000   0.789
  144        0.351   0.439   0.000   0.789
  145        0.352   0.444   0.000   0.797
  146        0.352   0.444   0.000   0.797
  147        0.352   0.444   0.000   0.796
  148        0.352   0.445   0.000   0.797
  149        0.352   0.444   0.000   0.796
  150        0.352   0.445   0.000   0.797
  151        0.353   0.445   0.000   0.798
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.446   0.000   0.799
  155        0.353   0.447   0.000   0.800
  156        0.353   0.445   0.000   0.798
  157        0.353   0.447   0.000   0.800
  158        0.353   0.445   0.000   0.798
  159        1.548   3.415   0.000   4.963
  160        1.548   3.415   0.000   4.962
  161        1.548   3.415   0.000   4.963
  162        1.548   3.415   0.000   4.963
  163        1.548   3.416   0.000   4.964
  164        1.548   3.419   0.000   4.967
  165        1.548   3.417   0.000   4.964
  166        1.548   3.419   0.000   4.967
  167        1.553   3.430   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.451   0.000   5.015
  180        1.563   3.454   0.000   5.017
  181        1.564   3.451   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.518   0.000   5.076
  184        1.558   3.521   0.000   5.079
  185        1.558   3.518   0.000   5.076
  186        1.558   3.521   0.000   5.078
  187        1.558   3.522   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.449   0.000   5.011
  192        1.562   3.447   0.000   5.009
  193        1.562   3.449   0.000   5.011
  194        1.562   3.447   0.000   5.009
  195        1.562   3.449   0.000   5.011
  196        1.562   3.447   0.000   5.009
  197        1.562   3.449   0.000   5.011
  198        1.562   3.447   0.000   5.009
  199        1.557   3.517   0.000   5.074
  200        1.557   3.515   0.000   5.072
  201        1.557   3.517   0.000   5.074
  202        1.557   3.515   0.000   5.072
  203        1.557   3.514   0.000   5.070
  204        1.557   3.514   0.000   5.072
  205        1.557   3.514   0.000   5.070
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.077
  208        1.558   3.521   0.000   5.079
  209        1.559   3.519   0.000   5.077
  210        1.558   3.521   0.000   5.079
  211        1.558   3.522   0.000   5.080
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.080
  214        1.558   3.521   0.000   5.079
  215        1.570   3.471   0.000   5.041
  216        1.558   3.519   0.000   5.077
  217        1.570   3.471   0.000   5.041
  218        1.558   3.519   0.000   5.077
  219        1.558   3.520   0.000   5.078
  220        1.558   3.520   0.000   5.078
  221        1.558   3.520   0.000   5.078
  222        1.558   3.520   0.000   5.078
  223        1.556   3.514   0.000   5.071
  224        1.556   3.513   0.000   5.069
  225        1.556   3.514   0.000   5.071
  226        1.556   3.513   0.000   5.069
  227        1.556   3.511   0.000   5.067
  228        1.556   3.513   0.000   5.069
  229        1.556   3.511   0.000   5.067
  230        1.556   3.513   0.000   5.069
  231        1.557   3.517   0.000   5.073
  232        1.557   3.517   0.000   5.073
  233        1.557   3.517   0.000   5.073
  234        1.557   3.517   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.453   0.000   5.017
  240        1.564   3.453   0.000   5.016
  241        1.564   3.453   0.000   5.017
  242        1.564   3.453   0.000   5.016
  243        1.564   3.452   0.000   5.016
  244        1.564   3.453   0.000   5.017
  245        1.563   3.451   0.000   5.015
  246        1.564   3.453   0.000   5.017
  247        1.558   3.524   0.000   5.082
  248        1.558   3.521   0.000   5.080
  249        1.558   3.524   0.000   5.082
  250        1.558   3.521   0.000   5.079
  251        1.558   3.523   0.000   5.081
  252        1.558   3.522   0.000   5.080
  253        1.558   3.522   0.000   5.080
  254        1.558   3.522   0.000   5.080
  255        1.562   3.451   0.000   5.014
  256        1.562   3.450   0.000   5.012
  257        1.562   3.451   0.000   5.014
  258        1.562   3.450   0.000   5.012
  259        1.562   3.451   0.000   5.013
  260        1.562   3.449   0.000   5.011
  261        1.562   3.452   0.000   5.014
  262        1.562   3.449   0.000   5.011
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.073
  265        1.557   3.518   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.516   0.000   5.073
  268        1.557   3.516   0.000   5.072
  269        1.557   3.516   0.000   5.073
  270        1.557   3.516   0.000   5.073
  271        1.557   3.521   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.521   0.000   5.078
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.454   0.000   5.011
  280        1.557   3.453   0.000   5.011
  281        1.558   3.454   0.000   5.011
  282        1.557   3.453   0.000   5.011
  283        1.558   3.452   0.000   5.010
  284        1.557   3.454   0.000   5.012
  285        1.558   3.453   0.000   5.011
  286        1.557   3.454   0.000   5.012
  287        1.562   3.442   0.000   5.004
  288        1.562   3.442   0.000   5.004
  289        1.562   3.442   0.000   5.004
  290        1.562   3.442   0.000   5.004
  291        1.563   3.439   0.000   5.001
  292        1.562   3.442   0.000   5.005
  293        1.562   3.438   0.000   5.001
  294        1.562   3.442   0.000   5.005
  295        1.557   3.510   0.000   5.068
  296        1.557   3.512   0.000   5.070
  297        1.557   3.511   0.000   5.068
  298        1.557   3.512   0.000   5.070
  299        1.558   3.512   0.000   5.070
  300        1.557   3.512   0.000   5.070
  301        1.558   3.512   0.000   5.070
  302        1.557   3.512   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.079
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.079
  307        1.557   3.524   0.000   5.081
  308        1.557   3.521   0.000   5.078
  309        1.557   3.524   0.000   5.081
  310        1.557   3.521   0.000   5.078
  311        1.557   3.452   0.000   5.010
  312        1.557   3.451   0.000   5.008
  313        1.557   3.452   0.000   5.010
  314        1.557   3.451   0.000   5.009
  315        1.557   3.451   0.000   5.008
  316        1.557   3.450   0.000   5.007
  317        1.557   3.451   0.000   5.008
  318        1.557   3.450   0.000   5.007
  319        1.563   3.448   0.000   5.011
  320        1.563   3.444   0.000   5.007
  321        1.563   3.448   0.000   5.011
  322        1.563   3.444   0.000   5.007
  323        1.563   3.442   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.442   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.513   0.000   5.071
  328        1.558   3.513   0.000   5.070
  329        1.558   3.513   0.000   5.071
  330        1.558   3.513   0.000   5.070
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.520   0.000   5.078
  337        1.569   3.477   0.000   5.046
  338        1.557   3.520   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.522   0.000   5.079
  341        1.557   3.521   0.000   5.078
  342        1.557   3.522   0.000   5.079
  343        1.552   3.510   0.000   5.062
  344        1.552   3.509   0.000   5.061
  345        1.552   3.510   0.000   5.062
  346        1.552   3.509   0.000   5.061
  347        1.552   3.510   0.000   5.062
  348        1.552   3.509   0.000   5.062
  349        1.552   3.510   0.000   5.062
  350        1.552   3.509   0.000   5.062
  351        1.557   3.509   0.000   5.066
  352        1.557   3.506   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.506   0.000   5.064
  355        1.557   3.508   0.000   5.066
  356        1.557   3.509   0.000   5.066
  357        1.557   3.508   0.000   5.066
  358        1.557   3.509   0.000   5.066
  359        1.558   3.511   0.000   5.069
  360        1.558   3.511   0.000   5.069
  361        1.558   3.511   0.000   5.069
  362        1.558   3.511   0.000   5.069
  363        1.570   3.468   0.000   5.038
  364        1.558   3.511   0.000   5.069
  365        1.570   3.467   0.000   5.037
  366        1.558   3.511   0.000   5.069
  367        2.260   6.286   1.995  10.541
  368        2.260   6.286   1.995  10.541
--------------------------------------------------
tot        475.0921537.653 391.0602403.806
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.023
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.023
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.031
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.031
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.776   3.870
   71        0.018   0.078   3.829   3.924
   72        0.019   0.074   3.777   3.870
   73        0.017   0.078   3.833   3.928
   74        0.019   0.075   3.789   3.883
   75        0.017   0.078   3.833   3.928
   76        0.019   0.075   3.789   3.884
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.782   3.875
   82        0.017   0.077   3.826   3.921
   83        0.018   0.075   3.782   3.875
   84        0.017   0.077   3.826   3.921
   85        0.017   0.077   3.827   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.827   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.775   3.866
   90        0.017   0.076   3.834   3.928
   91        0.019   0.072   3.775   3.866
   92        0.017   0.076   3.834   3.928
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.834   3.931
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.835   3.931
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.830   3.925
  103        0.019   0.077   3.829   3.924
  104        0.019   0.077   3.830   3.925
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.934
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.824   3.922
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.824   3.922
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.849   3.953
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.849   3.953
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.834   3.936
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.834   3.936
  121        0.022   0.082   3.846   3.950
  122        0.022   0.082   3.848   3.953
  123        0.022   0.082   3.846   3.950
  124        0.022   0.082   3.848   3.952
  125        0.022   0.079   3.817   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.342   0.000   0.356
  176        0.014   0.345   0.000   0.359
  177        0.013   0.342   0.000   0.356
  178        0.014   0.345   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.180   0.000   0.188
  187        0.008   0.178   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.178   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.343
  192        0.013   0.330   0.000   0.343
  193        0.013   0.329   0.000   0.343
  194        0.013   0.330   0.000   0.343
  195        0.013   0.330   0.000   0.343
  196        0.013   0.330   0.000   0.343
  197        0.013   0.330   0.000   0.343
  198        0.013   0.330   0.000   0.343
  199        0.008   0.178   0.000   0.185
  200        0.008   0.176   0.000   0.184
  201        0.008   0.177   0.000   0.185
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.184   0.000   0.191
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.191   0.000   0.199
  208        0.008   0.181   0.000   0.189
  209        0.007   0.191   0.000   0.199
  210        0.008   0.181   0.000   0.189
  211        0.008   0.182   0.000   0.190
  212        0.008   0.183   0.000   0.190
  213        0.008   0.182   0.000   0.190
  214        0.008   0.183   0.000   0.190
  215        0.007   0.109   0.000   0.116
  216        0.008   0.178   0.000   0.186
  217        0.007   0.109   0.000   0.116
  218        0.008   0.178   0.000   0.186
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.171   0.000   0.177
  228        0.007   0.166   0.000   0.173
  229        0.007   0.171   0.000   0.177
  230        0.007   0.166   0.000   0.173
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.180
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.180
  235        0.006   0.110   0.000   0.117
  236        0.007   0.174   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.174   0.000   0.182
  239        0.014   0.342   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.343   0.000   0.357
  245        0.013   0.337   0.000   0.350
  246        0.014   0.343   0.000   0.357
  247        0.008   0.176   0.000   0.183
  248        0.008   0.182   0.000   0.189
  249        0.008   0.176   0.000   0.183
  250        0.008   0.182   0.000   0.189
  251        0.008   0.180   0.000   0.188
  252        0.008   0.182   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.182   0.000   0.190
  255        0.013   0.330   0.000   0.343
  256        0.013   0.331   0.000   0.344
  257        0.013   0.330   0.000   0.343
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.332   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.332   0.000   0.345
  263        0.007   0.172   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.172   0.000   0.179
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.180
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.180
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.175   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.321   0.000   0.334
  280        0.013   0.320   0.000   0.334
  281        0.013   0.321   0.000   0.334
  282        0.013   0.320   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.317   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.317   0.000   0.331
  287        0.013   0.338   0.000   0.351
  288        0.013   0.338   0.000   0.351
  289        0.013   0.338   0.000   0.351
  290        0.013   0.338   0.000   0.351
  291        0.012   0.328   0.000   0.340
  292        0.013   0.337   0.000   0.350
  293        0.012   0.328   0.000   0.340
  294        0.013   0.337   0.000   0.350
  295        0.007   0.180   0.000   0.187
  296        0.007   0.181   0.000   0.188
  297        0.007   0.180   0.000   0.187
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.174   0.000   0.182
  305        0.007   0.173   0.000   0.180
  306        0.007   0.174   0.000   0.182
  307        0.007   0.169   0.000   0.176
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.176
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.328
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.328
  315        0.013   0.314   0.000   0.327
  316        0.013   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.013   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.354
  321        0.013   0.329   0.000   0.342
  322        0.013   0.341   0.000   0.354
  323        0.013   0.340   0.000   0.353
  324        0.013   0.341   0.000   0.355
  325        0.013   0.340   0.000   0.353
  326        0.013   0.341   0.000   0.355
  327        0.008   0.183   0.000   0.190
  328        0.007   0.175   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.175   0.000   0.183
  331        0.007   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.007   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.113
  336        0.007   0.172   0.000   0.179
  337        0.006   0.106   0.000   0.113
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.157   0.000   0.164
  348        0.007   0.164   0.000   0.171
  349        0.007   0.157   0.000   0.164
  350        0.007   0.164   0.000   0.171
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.185
  356        0.007   0.178   0.000   0.185
  357        0.007   0.177   0.000   0.185
  358        0.007   0.178   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.007   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.007   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.121
  364        0.007   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.121
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.124
  368        0.006   0.010   0.108   0.124
--------------------------------------------------
tot          3.387  48.872 246.086 298.345
 
    FORLOC:  cpu time    0.5059: real time    0.5060
    FORNL :  cpu time  918.7263: real time  918.5989
    STRESS:  cpu time  866.2913: real time  866.3958
    FORCOR:  cpu time    1.4638: real time    1.4684
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9062.56718  9062.56718  9062.56718
  Ewald  -56768.83227-56957.98063-56934.84942  -596.99536  -807.26870  -715.02289
  Hartree 41235.37761 41125.73992 40937.64486  -351.05050  -599.62850  -492.19479
  E(xc)  -15306.57569-15307.54699-15305.76246    -0.86431    -0.85739    -0.90925
  Local  -26563.17466-26258.34838-26095.58813   941.10170  1405.51690  1204.64999
  n-local -8762.83519 -8766.65194 -8762.39664     0.25122     2.62007     0.59227
  augment 12432.03021 12425.98943 12431.82819     0.63506    -1.48387    -1.80567
  Kinetic 44671.38613 44675.88404 44666.36872     7.33337     1.95574     4.26879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05668    -0.34738    -0.18770     0.41118     0.85426    -0.42154
  in kB      -0.01557    -0.09540    -0.05155     0.11292     0.23460    -0.11576
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5834.06
      direct lattice vectors                 reciprocal lattice vectors
    18.011312908 -0.073262776 -0.101339608     0.055523365  0.000229683  0.000314497
    -0.073558364 17.953325155 -0.125143421     0.000228762  0.055703629  0.000387870
    -0.101684869 -0.125221830 18.043593643     0.000313427  0.000387629  0.055425789

  length of vectors
    18.011746996 17.953911993 18.044314669     0.055524731  0.055705449  0.055428030


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.155E+03 0.559E+02 0.112E+03   -.154E+03 -.560E+02 -.110E+03   -.156E+01 0.167E+00 -.175E+01
   0.157E+03 0.546E+02 0.971E+02   -.155E+03 -.548E+02 -.955E+02   -.170E+01 0.222E+00 -.168E+01
   0.155E+03 0.557E+02 0.112E+03   -.154E+03 -.558E+02 -.110E+03   -.156E+01 0.163E+00 -.175E+01
   0.157E+03 0.544E+02 0.970E+02   -.155E+03 -.546E+02 -.954E+02   -.169E+01 0.217E+00 -.168E+01
   0.138E+03 0.557E+02 0.125E+03   -.136E+03 -.561E+02 -.123E+03   -.164E+01 0.388E+00 -.178E+01
   0.138E+03 0.624E+02 0.742E+02   -.136E+03 -.624E+02 -.722E+02   -.197E+01 -.607E-02 -.204E+01
   0.138E+03 0.550E+02 0.126E+03   -.136E+03 -.554E+02 -.124E+03   -.163E+01 0.388E+00 -.178E+01
   0.138E+03 0.620E+02 0.741E+02   -.136E+03 -.620E+02 -.720E+02   -.198E+01 -.137E-01 -.203E+01
   -.849E+02 -.667E+02 0.155E+03   0.836E+02 0.651E+02 -.153E+03   0.122E+01 0.158E+01 -.223E+01
   -.818E+02 -.747E+02 0.903E+02   0.804E+02 0.731E+02 -.880E+02   0.141E+01 0.165E+01 -.231E+01
   -.855E+02 -.669E+02 0.155E+03   0.843E+02 0.653E+02 -.152E+03   0.122E+01 0.157E+01 -.223E+01
   -.820E+02 -.748E+02 0.908E+02   0.806E+02 0.731E+02 -.885E+02   0.141E+01 0.165E+01 -.231E+01
   -.915E+02 -.666E+02 0.136E+03   0.903E+02 0.649E+02 -.134E+03   0.118E+01 0.164E+01 -.229E+01
   -.931E+02 -.668E+02 0.120E+03   0.918E+02 0.652E+02 -.118E+03   0.128E+01 0.159E+01 -.219E+01
   -.913E+02 -.669E+02 0.136E+03   0.901E+02 0.652E+02 -.133E+03   0.119E+01 0.164E+01 -.229E+01
   -.930E+02 -.670E+02 0.120E+03   0.917E+02 0.654E+02 -.118E+03   0.128E+01 0.158E+01 -.219E+01
   -.109E+03 0.160E+03 -.960E+02   0.107E+03 -.159E+03 0.956E+02   0.212E+01 -.167E+01 0.444E+00
   -.132E+03 0.123E+03 -.664E+02   0.130E+03 -.121E+03 0.658E+02   0.209E+01 -.208E+01 0.664E+00
   -.109E+03 0.159E+03 -.964E+02   0.107E+03 -.158E+03 0.959E+02   0.211E+01 -.168E+01 0.441E+00
   -.132E+03 0.122E+03 -.662E+02   0.130E+03 -.120E+03 0.655E+02   0.210E+01 -.209E+01 0.664E+00
   -.139E+03 0.126E+03 -.801E+02   0.137E+03 -.124E+03 0.793E+02   0.202E+01 -.220E+01 0.760E+00
   -.133E+03 0.125E+03 -.735E+02   0.131E+03 -.123E+03 0.727E+02   0.209E+01 -.213E+01 0.740E+00
   -.139E+03 0.126E+03 -.802E+02   0.137E+03 -.124E+03 0.794E+02   0.202E+01 -.220E+01 0.760E+00
   -.133E+03 0.124E+03 -.733E+02   0.131E+03 -.122E+03 0.726E+02   0.209E+01 -.213E+01 0.739E+00
   0.168E+03 -.472E+02 -.140E+03   -.167E+03 0.458E+02 0.138E+03   -.143E+01 0.142E+01 0.211E+01
   0.161E+03 -.437E+02 -.131E+03   -.159E+03 0.424E+02 0.129E+03   -.165E+01 0.128E+01 0.204E+01
   0.168E+03 -.475E+02 -.140E+03   -.167E+03 0.461E+02 0.138E+03   -.144E+01 0.142E+01 0.211E+01
   0.161E+03 -.440E+02 -.131E+03   -.159E+03 0.427E+02 0.129E+03   -.165E+01 0.128E+01 0.205E+01
   0.120E+03 -.680E+02 -.159E+03   -.118E+03 0.670E+02 0.157E+03   -.149E+01 0.918E+00 0.189E+01
   0.149E+03 -.422E+02 -.126E+03   -.147E+03 0.409E+02 0.124E+03   -.163E+01 0.129E+01 0.203E+01
   0.120E+03 -.679E+02 -.158E+03   -.119E+03 0.670E+02 0.156E+03   -.150E+01 0.914E+00 0.189E+01
   0.149E+03 -.425E+02 -.126E+03   -.147E+03 0.412E+02 0.124E+03   -.163E+01 0.129E+01 0.204E+01
   0.114E+03 0.800E+02 0.105E+03   -.113E+03 -.791E+02 -.105E+03   -.102E+01 -.969E+00 -.753E+00
   0.677E+02 0.929E+02 0.842E+02   -.662E+02 -.917E+02 -.832E+02   -.150E+01 -.119E+01 -.954E+00
   0.114E+03 0.790E+02 0.106E+03   -.113E+03 -.780E+02 -.105E+03   -.103E+01 -.965E+00 -.753E+00
   0.676E+02 0.922E+02 0.842E+02   -.661E+02 -.910E+02 -.832E+02   -.150E+01 -.118E+01 -.956E+00
   0.389E+02 0.911E+02 0.944E+02   -.372E+02 -.899E+02 -.934E+02   -.168E+01 -.123E+01 -.103E+01
   0.545E+02 0.934E+02 0.845E+02   -.531E+02 -.922E+02 -.835E+02   -.148E+01 -.118E+01 -.100E+01
   0.395E+02 0.901E+02 0.945E+02   -.379E+02 -.889E+02 -.935E+02   -.168E+01 -.122E+01 -.103E+01
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   -.148E+03 0.158E+03 0.970E+02   0.159E+03 -.156E+03 -.933E+02   -.112E+02 -.117E+01 -.369E+01
   -.154E+03 0.155E+03 0.817E+02   0.166E+03 -.153E+03 -.779E+02   -.112E+02 -.137E+01 -.381E+01
   -.147E+03 0.157E+03 0.968E+02   0.159E+03 -.156E+03 -.932E+02   -.112E+02 -.116E+01 -.369E+01
   -.154E+03 0.155E+03 0.818E+02   0.166E+03 -.153E+03 -.780E+02   -.112E+02 -.138E+01 -.381E+01
   0.414E+02 0.175E+03 0.660E+01   -.452E+02 -.184E+03 -.523E+01   0.380E+01 0.885E+01 -.131E+01
   -.963E+02 0.718E+02 0.145E+03   0.923E+02 -.813E+02 -.144E+03   0.400E+01 0.952E+01 -.597E+00
   0.413E+02 0.175E+03 0.643E+01   -.451E+02 -.183E+03 -.504E+01   0.381E+01 0.885E+01 -.133E+01
   -.963E+02 0.712E+02 0.145E+03   0.924E+02 -.807E+02 -.144E+03   0.399E+01 0.952E+01 -.591E+00
   -.102E+03 0.710E+02 0.139E+03   0.983E+02 -.805E+02 -.139E+03   0.400E+01 0.948E+01 -.508E+00
   -.979E+02 0.713E+02 0.142E+03   0.939E+02 -.808E+02 -.142E+03   0.396E+01 0.954E+01 -.574E+00
   -.102E+03 0.705E+02 0.139E+03   0.983E+02 -.800E+02 -.139E+03   0.400E+01 0.948E+01 -.501E+00
   -.979E+02 0.708E+02 0.142E+03   0.940E+02 -.804E+02 -.142E+03   0.396E+01 0.954E+01 -.572E+00
   0.126E+03 0.624E+02 -.110E+03   -.123E+03 -.716E+02 0.110E+03   -.307E+01 0.922E+01 0.557E+00
   0.126E+03 0.634E+02 -.119E+03   -.122E+03 -.726E+02 0.118E+03   -.306E+01 0.925E+01 0.689E+00
   0.126E+03 0.619E+02 -.110E+03   -.123E+03 -.711E+02 0.110E+03   -.308E+01 0.921E+01 0.553E+00
   0.126E+03 0.629E+02 -.119E+03   -.123E+03 -.722E+02 0.118E+03   -.306E+01 0.924E+01 0.687E+00
   0.113E+03 0.633E+02 -.958E+02   -.110E+03 -.727E+02 0.951E+02   -.323E+01 0.943E+01 0.724E+00
   0.115E+03 0.722E+02 -.148E+03   -.112E+03 -.816E+02 0.147E+03   -.244E+01 0.939E+01 0.867E+00
   0.113E+03 0.623E+02 -.957E+02   -.110E+03 -.717E+02 0.950E+02   -.323E+01 0.943E+01 0.719E+00
   0.115E+03 0.714E+02 -.148E+03   -.112E+03 -.808E+02 0.147E+03   -.244E+01 0.939E+01 0.857E+00
   -.102E+03 -.118E+03 -.872E+02   0.997E+02 0.130E+03 0.858E+02   0.214E+01 -.115E+02 0.140E+01
   -.102E+03 -.129E+03 -.142E+03   0.100E+03 0.140E+03 0.141E+03   0.124E+01 -.114E+02 0.168E+01
   -.102E+03 -.119E+03 -.875E+02   0.998E+02 0.130E+03 0.860E+02   0.213E+01 -.115E+02 0.140E+01
   -.102E+03 -.129E+03 -.142E+03   0.101E+03 0.141E+03 0.140E+03   0.125E+01 -.114E+02 0.169E+01
   -.106E+03 -.120E+03 -.102E+03   0.104E+03 0.131E+03 0.100E+03   0.192E+01 -.114E+02 0.145E+01
   -.107E+03 -.121E+03 -.110E+03   0.106E+03 0.132E+03 0.109E+03   0.189E+01 -.115E+02 0.151E+01
   -.106E+03 -.120E+03 -.102E+03   0.104E+03 0.131E+03 0.100E+03   0.191E+01 -.114E+02 0.146E+01
   -.107E+03 -.121E+03 -.110E+03   0.105E+03 0.132E+03 0.109E+03   0.189E+01 -.115E+02 0.152E+01
   0.123E+03 -.116E+03 0.122E+03   -.120E+03 0.127E+03 -.122E+03   -.332E+01 -.110E+02 -.632E+00
   0.117E+03 -.117E+03 0.126E+03   -.114E+03 0.129E+03 -.125E+03   -.330E+01 -.111E+02 -.651E+00
   0.123E+03 -.117E+03 0.122E+03   -.120E+03 0.128E+03 -.122E+03   -.332E+01 -.110E+02 -.640E+00
   0.117E+03 -.118E+03 0.126E+03   -.114E+03 0.129E+03 -.125E+03   -.330E+01 -.111E+02 -.651E+00
   -.255E+02 -.222E+03 -.112E+02   0.286E+02 0.233E+03 0.128E+02   -.307E+01 -.102E+02 -.159E+01
   0.111E+03 -.118E+03 0.128E+03   -.108E+03 0.129E+03 -.127E+03   -.336E+01 -.111E+02 -.740E+00
   -.256E+02 -.223E+03 -.110E+02   0.286E+02 0.233E+03 0.126E+02   -.307E+01 -.102E+02 -.159E+01
   0.111E+03 -.118E+03 0.128E+03   -.108E+03 0.129E+03 -.127E+03   -.336E+01 -.111E+02 -.752E+00
   0.223E+02 -.315E+02 -.446E+00   -.225E+02 0.317E+02 0.430E+00   0.149E+00 -.767E-01 -.440E-01
   0.217E+02 -.331E+02 -.227E+00   -.219E+02 0.333E+02 0.210E+00   0.150E+00 -.861E-01 -.463E-01
 -----------------------------------------------------------------------------------------------
   0.493E+02 0.304E+02 0.369E+02   0.177E-11 -.210E-11 0.110E-11   -.492E+02 -.306E+02 -.369E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34644      1.40992      1.36305        -0.026608      0.000145     -0.002942
      1.28491      1.34320     10.39067        -0.005239      0.000809     -0.006036
      1.30949     10.38635      1.30038        -0.024691     -0.000128     -0.001934
      1.24819     10.31959     10.32805        -0.006046      0.000640     -0.005562
     10.35096      1.36125      1.29114         0.013448     -0.001318      0.003057
     10.29316      1.31118     10.34697         0.006920      0.000449     -0.002659
     10.31415     10.33694      1.22920         0.012867      0.001869      0.000438
     10.25596     10.28698     10.28416         0.007179      0.000283     -0.000515
      7.64739      7.68285      1.26017        -0.000260      0.010808     -0.010086
      7.60599      7.60667     10.33097         0.007247      0.008173     -0.008480
      7.60976     16.65896      1.19650         0.006159      0.007345     -0.005623
      7.56879     16.58283     10.26875         0.008724      0.012515     -0.009739
     16.66285      7.64076      1.23087        -0.010198      0.005755      0.012788
     16.63070      7.57485     10.26632        -0.005935      0.001832     -0.006055
     16.62668     16.61662      1.16814        -0.012541      0.007048      0.012964
     16.59412     16.55103     10.20387        -0.006547      0.004660     -0.006444
      7.68998      1.21085      7.61224         0.015442      0.005491      0.001361
      7.68147      1.24106     16.61675         0.014389     -0.009034     -0.003780
      7.65320     10.18613      7.54893         0.014626      0.004696      0.002303
      7.64502     10.21695     16.55450         0.011892     -0.007880     -0.003996
     16.74241      1.26262      7.54693        -0.003282     -0.005313      0.006892
     16.69739      1.20451     16.57260        -0.005818     -0.008637     -0.011281
     16.70539     10.23854      7.48419        -0.000647     -0.005487      0.005229
     16.66042     10.18069     16.51001        -0.004359     -0.008391     -0.011071
      1.36487      7.61182      7.72803        -0.000872      0.000820      0.011582
      1.30627      7.55016     16.75151        -0.001002     -0.000477      0.000935
      1.32793     16.58787      7.66552        -0.001439      0.002818      0.012786
      1.26949     16.52625     16.68886        -0.002115     -0.000092      0.000311
     10.40355      7.66921      7.69270         0.009897     -0.016863      0.015256
     10.31972      7.51359     16.69468         0.005568      0.001312      0.007103
     10.36693     16.64528      7.63164         0.008731     -0.013159      0.005811
     10.28292     16.48954     16.63160         0.006098      0.002852      0.009205
      5.67078      5.82565      5.81006         0.012147      0.003747      0.009400
      5.72080      5.71533     14.84367        -0.011867      0.001545     -0.016739
      5.63302     14.80147      5.74780         0.015371      0.008533      0.007355
      5.68393     14.69147     14.78105        -0.011542      0.002852     -0.016511
     14.79501      5.73841      5.76512        -0.008962     -0.005504     -0.007900
     14.73753      5.68098     14.78793        -0.022040     -0.005503     -0.008241
     14.75857     14.71391      5.70268        -0.010523      0.000356     -0.008867
     14.70078     14.65692     14.72539        -0.021231     -0.001480     -0.008284
      3.03662      3.14657      5.78927        -0.000670      0.014447      0.012137
      2.98999      3.08296     14.81713         0.006164      0.006958     -0.008033
      2.99967     12.12246      5.72673        -0.001697      0.014721      0.010005
      2.95317     12.05921     14.75445         0.006518      0.007817     -0.005154
     12.14966      3.06369      5.73465        -0.016906      0.004955      0.003355
     12.00550      3.04796     14.76973        -0.000586     -0.000025     -0.009360
     12.11298     12.03830      5.67116        -0.018033      0.013018      0.004643
     11.96877     12.02394     14.70727        -0.000690      0.002166     -0.007741
      3.12434      5.71440      3.01861         0.000881     -0.004325      0.012565
      3.08601      5.64378     12.06469         0.008650     -0.007203     -0.022049
      3.08736     14.69047      2.95585         0.001103     -0.005514      0.011819
      3.04920     14.61976     12.00212         0.007990     -0.003737     -0.021491
     12.15542      5.65862      2.98264         0.018162     -0.010120     -0.006085
     12.10173      5.63268     12.03600        -0.005092     -0.005999     -0.002263
     12.11930     14.63343      2.91917         0.013718     -0.000972     -0.002373
     12.06514     14.60879     11.97386        -0.006040      0.000321     -0.000553
      5.82259      3.07779      3.18711        -0.009471      0.006042      0.014974
      5.77292      2.97551     12.24960         0.006673     -0.002955     -0.012489
      5.78620     12.05328      3.12488        -0.010587      0.008666      0.011135
      5.73622     11.95155     12.18703         0.005270     -0.001204     -0.009571
     14.85511      3.01136      3.12511         0.003854      0.005243      0.015031
     14.78832      2.96268     12.17051        -0.008661     -0.008666     -0.003800
     14.81829     11.98672      3.06247         0.005480      0.009249      0.014807
     14.75163     11.93877     12.10816        -0.007040     -0.006405     -0.002984
      2.06690      4.33072     17.98363        -0.003151     -0.010803      0.004456
      2.11386      4.40030      8.97098        -0.007183     -0.011374     -0.002820
      2.03021     13.30643     17.92099        -0.002320     -0.011052      0.004010
      2.07729     13.37596      8.90837        -0.009019     -0.007727     -0.002870
     11.06574      4.29277     17.93937         0.021804     -0.010185     -0.006095
     11.15855      4.36209      8.96886         0.003579     -0.023952     -0.006397
     11.02899     13.26775     17.87656         0.022191     -0.003630     -0.004684
     11.12240     13.33720      8.90669         0.001230     -0.015815     -0.010919
      6.75328      4.48662     -0.02977         0.005969     -0.008222      0.013296
      6.66026      4.41106      9.03624         0.006623     -0.012015      0.004593
      6.71601     13.46191     -0.09271         0.007540     -0.006340      0.015940
      6.62310     13.38640      8.97373         0.006398     -0.006934      0.006579
     15.75925      4.44473     -0.08716        -0.009369      0.008247      0.016799
     15.71209      4.37174      8.94646        -0.000226      0.009518      0.000585
     15.72227     13.42029     -0.14964        -0.008871      0.010884      0.016624
     15.67553     13.34732      8.88406         0.001137      0.014780     -0.000133
      8.95167      2.14696      4.32064         0.011334     -0.009922      0.004113
      8.88863      2.11988     13.39624         0.015207     -0.003763     -0.033623
      8.91550     11.12154      4.25784         0.006915      0.001012      0.002438
      8.85201     11.09579     13.33377         0.013497     -0.001882     -0.031436
     17.95758      2.13739      4.31573        -0.009219      0.017548     -0.001591
     17.89867      2.07644     13.34144         0.005949     -0.000084     -0.021716
     17.92067     11.11333      4.25315        -0.006704      0.018332     -0.003077
     17.86191     11.05258     13.27889         0.007547      0.000456     -0.020826
      8.93905      6.66086      4.37246        -0.002330     -0.008420      0.036469
      8.89269      6.55248     13.45230         0.017865      0.000754     -0.023836
      8.90155     15.63628      4.30989         0.003411     -0.000921      0.036227
      8.85573     15.52859     13.38978         0.018645      0.004486     -0.023394
     17.95010      6.58976      4.36809         0.018541     -0.019863      0.021929
     17.90062      6.52475     13.39589         0.009750      0.002144     -0.012736
     17.91337     15.56582      4.30556         0.016700     -0.018232      0.021064
     17.86380     15.50082     13.33340         0.009225      0.004997     -0.013588
      4.39925      8.91822      2.14337        -0.004395      0.007573      0.012057
      4.34930      8.83292     11.14965        -0.019689      0.011201     -0.010081
      4.36219     17.89483      2.08072        -0.001658      0.008368      0.013266
      4.31248     17.80952     11.08732        -0.020296      0.014163     -0.011357
     13.40132      8.86391      2.09540        -0.027437     -0.003740     -0.001683
     13.36175      8.82111     11.09651        -0.022023      0.015956     -0.012432
     13.36545     17.84064      2.03226        -0.032828     -0.003491      0.002121
     13.32500     17.79782     11.03417        -0.022232      0.021971     -0.015466
      4.47171      8.92418      6.66178        -0.015292      0.008743      0.018098
      4.42915      8.85234     15.68837         0.006384      0.012968     -0.011405
      4.50824     -0.05243      6.72449        -0.012625      0.011903      0.021311
      4.46587     -0.12446     15.75090         0.006427      0.012470     -0.013223
     13.49798      8.86087      6.61121         0.002383      0.000893      0.007120
     13.44020      8.81270     15.63406        -0.022345      0.016180     -0.004680
     13.46205     17.83789      6.54931        -0.003697      0.004464      0.004783
     13.47715     -0.16399     15.69639        -0.023918      0.016857     -0.003848
      4.45740      2.19280      0.00492         0.009299      0.013103     -0.010033
      4.37778      2.13237      9.03513         0.017149      0.008313      0.007081
      4.42055     11.16859     -0.05752         0.009638      0.013757     -0.009340
      4.34110     11.10805      8.97231         0.014849      0.009903      0.008021
     13.46067      2.14879     -0.04838        -0.000021     -0.001278     -0.000421
     13.40222      2.10049      8.96900         0.011726     -0.000737      0.025503
     13.42366     11.12418     -0.11035         0.002040      0.003858     -0.003484
     13.36562     11.07581      8.90628         0.013348      0.002068      0.023145
      2.18565     -0.03690      4.46437        -0.018319     -0.010384      0.002322
      2.13887     -0.09862     13.48741         0.002587     -0.004479     -0.016627
      2.14901      8.93982      4.40169        -0.017479     -0.011975      0.000640
      2.10223      8.87814     13.42475         0.002959     -0.005540     -0.014901
     11.09929     17.84737      4.28958        -0.010747     -0.006433     -0.011822
     11.13850     -0.12662     13.43771         0.009772     -0.005407     -0.016817
     11.13522      8.87025      4.35188        -0.007440     -0.006204     -0.011038
     11.10180      8.84998     13.37505         0.010881     -0.009296     -0.014811
      6.68850      8.92487      4.37631        -0.007409     -0.003386      0.007632
      6.63195      8.82780     13.40694        -0.025387      0.006785      0.018558
      6.72493     -0.05151      4.43874        -0.003823      0.000280      0.012720
      6.59525     17.80453     13.34446        -0.025928      0.006307      0.016759
     15.69648      8.85913      4.33069         0.015990     -0.001828     -0.020802
     15.63883      8.80017     13.35294         0.000891      0.006421     -0.004527
     15.66002     17.83581      4.26818         0.014974     -0.002315     -0.021595
     15.60214     17.77685     13.29032         0.001388      0.005558     -0.004241
     -0.00268      4.45138      2.19228         0.006870      0.004921      0.003908
     -0.05241      4.38558     11.22200         0.003478     -0.003534     -0.001043
     -0.03967     13.42715      2.12981         0.008205      0.005868      0.003080
     -0.08921     13.36157     11.15948         0.004360     -0.001492     -0.001146
      9.00454      4.41555      2.14494        -0.027216     -0.010541      0.018924
      8.94994      4.34922     11.18006        -0.025234     -0.001213     -0.023826
      8.96750     13.39046      2.08214        -0.023167     -0.004715      0.015730
      8.91286     13.32520     11.11768        -0.023068     -0.001966     -0.022784
      8.85518      4.34292     15.69829        -0.016806     -0.001495      0.016397
      8.81850     13.31888     15.63561        -0.018548     -0.001655      0.018068
     17.91230      4.36928      6.62605         0.004944      0.018098     -0.000430
     17.86241      4.30643     15.64418        -0.010359      0.016918     -0.014706
     17.87576     13.34510      6.56352         0.002603      0.018621     -0.000629
     17.82568     13.28241     15.58168        -0.009767      0.017585     -0.014556
      4.43817      6.62999      8.91884         0.006094     -0.017841     -0.035256
      4.38404      6.58323     17.94792         0.030929      0.003359     -0.012563
      4.40126     15.60617      8.85641         0.002911     -0.014908     -0.032171
      4.34699     15.55930     17.88511         0.033400      0.000815     -0.013667
     13.47248      6.59967      8.88332        -0.018368     -0.015113      0.007553
     13.39270      6.53827     17.89692        -0.019245     -0.003262     -0.006175
     13.43623     15.57601      8.82116        -0.020656     -0.016093      0.004628
     13.35611     15.51438     17.83386        -0.020164     -0.004053     -0.003316
      0.16762      0.18009      0.15253         0.005890      0.000595      0.000715
      0.11375      0.11438      9.17373         0.007030     -0.001555     -0.008816
      0.13068      9.15683      0.09001         0.006358      0.000710      0.001101
      0.07684      9.09114      9.11105         0.007922     -0.003081     -0.008627
      9.16693      0.14055      0.08327        -0.008916     -0.000679      0.009944
      9.10749      0.08195      9.12711         0.001843      0.007895      0.008714
      9.13048      9.11705      0.02183        -0.010654     -0.001631      0.005368
      9.07086      9.05819      9.06355        -0.000001      0.006785      0.012227
      4.43870      4.44452      4.45841        -0.030994     -0.007766     -0.005292
      4.39853      4.36352     13.49491        -0.004186     -0.003411     -0.002263
      4.40162     13.41985      4.39561        -0.030041     -0.004406     -0.004334
      4.36178     13.33948     13.43237        -0.004483     -0.001784     -0.001951
     13.47635      4.37561      4.40839         0.020446      0.004571     -0.008918
     13.40607      4.33468     13.44114         0.000177     -0.003374      0.001610
     13.43989     13.34994      4.34582         0.020369      0.012758     -0.011891
     13.36935     13.31037     13.37865         0.000485      0.000020      0.002884
      3.23243      3.22562      7.99853         0.007951     -0.015961      0.004207
      3.18124      3.14051     17.02710        -0.003221      0.009607     -0.006904
      3.19556     12.20112      7.93603         0.006333     -0.014419      0.000182
      3.14435     12.11612     16.96452        -0.002096      0.008327     -0.005965
     12.22443      3.20012      7.94174        -0.002887      0.005747      0.025849
     12.17473      3.10021     16.98119        -0.005051      0.006458      0.011198
     12.18765     12.17531      7.87850         0.000465      0.003870      0.024003
     12.13833     12.07570     16.91864        -0.005255      0.005340      0.009679
      5.63187      5.63301      8.05825        -0.011544     -0.003928      0.023934
      5.59258      5.60911     17.09618        -0.024280      0.019356      0.003536
      5.59445     14.60870      7.99611        -0.008813     -0.004165      0.019944
      5.55550     14.58478     17.03340        -0.025567      0.021042      0.006163
     14.65311      5.61349      8.01498        -0.006951      0.001020     -0.002674
     14.58941      5.56060     17.03608        -0.000432     -0.012922      0.004161
     14.61679     14.58947      7.95265        -0.008371      0.006731     -0.001484
     14.55283     14.53644     16.97336        -0.000195     -0.012681      0.004361
      5.64176      3.31033      0.98101        -0.010076      0.020238      0.023694
      5.55266      3.25463     10.04060        -0.007992      0.002479      0.022424
      5.60502     12.28584      0.91868        -0.012222      0.018675      0.023505
      5.51547     12.23013      9.97807        -0.006490      0.004497      0.025726
     14.64320      3.26865      0.92527         0.003431      0.023734      0.000056
     14.58339      3.20603      9.95987        -0.003655      0.022707     -0.015772
     14.60619     12.24426      0.86284         0.004785      0.025618      0.000068
     14.54685     12.18163      9.89728        -0.001753      0.022754     -0.014395
      3.25052      5.76195      0.76429        -0.010391      0.026173     -0.003403
      3.19807      5.70803      9.79525        -0.016953      0.012019     -0.004708
      3.21384     14.73772      0.70157        -0.011202      0.025653     -0.003449
      3.16115     14.68391      9.73269        -0.016138      0.014615     -0.004586
     12.25156      5.72244      0.71815         0.001578      0.020633     -0.009287
     12.24294      5.66075      9.77013        -0.024512      0.009685     -0.010615
     12.21512     14.69770      0.65480         0.003037      0.023780     -0.008040
     12.20656     14.63668      9.70786        -0.020366      0.016689     -0.010454
      8.05556      3.30776      3.15959         0.026138      0.008668     -0.011657
      7.99861      3.23691     12.17161        -0.008399     -0.020917      0.012110
      8.01931     12.28224      3.09660         0.021687      0.007801     -0.009903
      7.96170     12.21265     12.10923        -0.007384     -0.019065      0.012185
     17.07245      3.25473      3.08931         0.017184     -0.028555      0.020823
     17.01246      3.19501     12.11671         0.010132     -0.028966      0.027284
     17.03539     12.23033      3.02650         0.019781     -0.028508      0.020937
     16.97565     12.17109     12.05415         0.010709     -0.028924      0.028201
      7.94400      5.55127      5.61943         0.042482     -0.075666      0.055488
      7.95499      5.47851     14.68160         0.007087     -0.002826     -0.000095
      7.90687     14.52588      5.55743         0.038993     -0.066572      0.045438
      7.91819     14.45454     14.61904         0.007165     -0.002234      0.001192
     17.02317      5.51407      5.60872         0.004749     -0.012123     -0.012844
     16.96820      5.45097     14.63108         0.009785     -0.025062      0.014181
     16.98669     14.48981      5.54599         0.003462     -0.011961     -0.011837
     16.93152     14.42702     14.56865         0.009331     -0.024395      0.013858
      0.89098      5.59392      3.22844         0.005739     -0.013136     -0.002035
      0.84347      5.52777     12.25591         0.008872      0.000005      0.013549
      0.85398     14.56976      3.16593         0.006820     -0.013728     -0.002811
      0.80660     14.50380     12.19338         0.009581      0.001210      0.014760
      9.90481      5.54051      3.19887         0.000894     -0.015923     -0.014589
      9.85052      5.49305     12.19958         0.009757      0.017212      0.027584
      9.86784     14.51547      3.13604        -0.001028     -0.007068     -0.007963
      9.81365     14.46901     12.13729         0.008840      0.018565      0.028112
      0.78638      3.23843      5.75810         0.003945      0.002398      0.008412
      0.73685      3.17594     14.77768         0.000590      0.009049      0.029648
      0.74956     12.21419      5.69552         0.004899      0.001986      0.007648
      0.70013     12.15197     14.71512         0.000409      0.009869      0.030802
      9.86218      3.21993      5.65060         0.009415     -0.021547      0.003946
      9.74535      3.14438     14.72730        -0.010457     -0.003968      0.021951
      9.82568     12.19414      5.58791         0.000512     -0.012255      0.009266
      9.70867     12.12028     14.66484        -0.009843     -0.003474      0.021811
      3.26250      7.90751      3.28065         0.026067     -0.019555      0.001936
      3.20687      7.84069     12.29637         0.007663     -0.001718      0.000112
      3.22541     16.88390      3.21798         0.026459     -0.020694      0.001619
      3.16989     16.81699     12.23378         0.007486      0.000587      0.000150
     12.26478      7.84801      3.23694         0.007795      0.000293     -0.001203
     12.20435      7.82819     12.23411         0.003369      0.022978      0.001604
     12.22873     16.82429      3.17405         0.003585      0.004991      0.001515
     12.16763     16.80472     12.17162         0.002587      0.025938      0.002110
      5.75021      8.04907      5.58985         0.014801      0.020165      0.020070
      5.67795      7.95208     14.61194         0.019915      0.019765     -0.017574
      5.71301     17.02567      5.52736         0.018729      0.019514      0.017437
      5.64115     16.92851     14.54927         0.020592      0.020982     -0.017583
     14.74722      7.97344      5.53260         0.037649      0.001279     -0.031541
     14.67878      7.91557     14.54710         0.011175      0.007896     -0.008898
     14.71111     16.94988      5.47056         0.035755      0.003905     -0.031067
     14.64226     16.89192     14.48450         0.009770      0.009025     -0.009402
      3.27792      0.93942      5.67845         0.000750      0.016399     -0.006875
      3.23962      0.87385     14.69544         0.011355      0.005953     -0.009858
      3.24151      9.91568      5.61585        -0.002022      0.017133     -0.010684
      3.20282      9.85036     14.63289         0.012658      0.006728     -0.008046
     12.26370      0.85877      5.64558        -0.009614     -0.015749      0.003376
     12.23338      0.83568     14.65586         0.005943     -0.008351     -0.014519
     12.22595      9.83432      5.58235        -0.005840     -0.013700      0.006829
     12.19655      9.81199     14.59340         0.006542     -0.006845     -0.013482
      5.72837      0.82499      3.25836         0.021112      0.003161      0.008831
      5.68870      0.71790     12.26290         0.022020     -0.003215      0.002592
      5.69223      9.80102      3.19575         0.018433      0.004201      0.007729
      5.65183      9.69433     12.20028         0.022625     -0.003106      0.004091
     14.74069      0.75887      3.20291         0.013925     -0.006015      0.038136
     14.68886      0.70712     12.22447         0.011041     -0.014878      0.003583
     14.70320      9.73508      3.14057         0.016927     -0.004943      0.038527
     14.65200      9.68351     12.16182         0.013334     -0.014756      0.006211
      7.67762      7.73768      3.50244        -0.001656      0.027167     -0.022147
      7.63353      7.63483     12.55751         0.013587     -0.001842      0.002482
      7.64024     16.71422      3.43967         0.005455      0.022563     -0.019527
      7.59684     16.61137     12.49510         0.012989     -0.000031      0.003418
     16.70138      7.67702      3.46815        -0.013567      0.004702      0.008333
     16.64351      7.60987     12.50171         0.004697      0.007105     -0.003383
     16.66479     16.65330      3.40557        -0.015959      0.006786      0.009478
     16.60678     16.58625     12.43925         0.004300      0.008669     -0.003121
      1.17179      1.16550      3.37426        -0.007522      0.035523     -0.021234
      1.11389      1.10539     12.40108         0.009315     -0.000604     -0.003401
      1.13500     10.14199      3.31158        -0.005473      0.033317     -0.021652
      1.07719     10.08189     12.33844         0.009308     -0.000855     -0.004504
     10.15108      1.09148      3.29747         0.005816      0.013723     -0.023111
     10.11034      1.07652     12.34780        -0.001977      0.001286      0.028161
     10.11445     10.06674      3.23409         0.002299      0.015570     -0.024688
     10.07358     10.05280     12.28514        -0.003122      0.000242      0.025995
      1.09306      7.79246      5.48768        -0.014370      0.002803      0.011555
      1.04421      7.72981     14.51008        -0.012377      0.007541      0.011266
      1.05612     16.76888      5.42510        -0.014695      0.002097      0.012702
      1.00735     16.70614     14.44751        -0.012323      0.007968      0.010010
     10.04707      7.74783      5.46736        -0.019736      0.009020     -0.002748
     10.05280      7.68438     14.45493        -0.039262     -0.001391     -0.003312
     10.01010     16.72442      5.40434        -0.019805      0.008900     -0.005621
     10.01593     16.66081     14.39215        -0.038293     -0.000562     -0.004973
      7.70198      1.15361      5.31456        -0.023510     -0.008152     -0.013983
      7.61913      1.08443     14.32429        -0.025352     -0.004754     -0.007679
      7.66589     10.12892      5.25206        -0.025122     -0.004486     -0.010902
      7.58234     10.06083     14.26190        -0.027015     -0.006579     -0.006692
     16.69490      1.10210      5.25353        -0.029788      0.004033     -0.005692
     16.63760      1.03965     14.28073        -0.025207      0.003502     -0.009577
     16.65794     10.07839      5.19106        -0.029566      0.003519     -0.007383
     16.60081     10.01614     14.21827        -0.026461      0.002378     -0.009220
      3.61604      7.57485      7.65699         0.011001     -0.024107      0.009264
      3.54645      7.55004     16.71706         0.001606     -0.016756      0.019741
      3.57911     16.55137      7.59474         0.012607     -0.022349      0.008736
      3.50973     16.52625     16.65421         0.000441     -0.017474      0.019210
     12.62218      7.55978      7.65669         0.013278     -0.011628      0.001074
     12.55799      7.51153     16.66684         0.002758     -0.020580      0.013466
     12.58585     16.53648      7.59460         0.014642     -0.006263      0.001054
     12.52141     16.48783     16.60391         0.002401     -0.019395      0.012827
      3.35604      1.14936      1.17898        -0.041525      0.004419     -0.003226
      3.28674      1.05977     10.19005        -0.002695     -0.002991     -0.020114
      3.31914     10.12564      1.11671        -0.041633      0.004554     -0.003979
      3.24988     10.03604     10.12720        -0.006763     -0.005236     -0.018745
     12.35664      1.10071      1.12165         0.001156     -0.006399      0.000750
     12.28969      1.03571     10.12106         0.016350     -0.006264     -0.009663
     12.31926     10.07690      1.05970         0.001688     -0.005812     -0.001733
     12.25245     10.01167     10.05843         0.014090     -0.008090     -0.009808
      5.48709      1.09218      7.88916        -0.011274     -0.004273      0.011646
      5.45496      1.02820     16.90172         0.019302     -0.008981      0.000764
      5.45053     10.06838      7.82643        -0.008680     -0.005903      0.009891
      5.41854     10.00445     16.83935         0.017969     -0.008108      0.002068
     14.49983      1.08322      7.79737         0.006503     -0.003430     -0.002854
     14.46405      0.99526     16.84080         0.011773     -0.010604      0.002990
     14.46299     10.05873      7.73396         0.007948     -0.002043     -0.001779
     14.42729      9.97171     16.77849         0.013368     -0.013020      0.001945
      5.36806      7.69856      1.08308        -0.008524     -0.018791     -0.004927
      5.33475      7.62024     10.08048        -0.004595      0.008270      0.015409
      5.33068     16.67499      1.02019        -0.005957     -0.019956     -0.005430
      5.29774     16.59658     10.01813        -0.006114      0.010144      0.015191
     14.37769      7.64779      1.03265         0.010229     -0.012546      0.004752
     14.35104      7.60001     10.04969         0.001848      0.010066     -0.000391
     14.34144     16.62393      0.96952         0.007591     -0.010637      0.005755
     14.31440     16.57668      9.98750         0.001466      0.013084     -0.000044
      7.73218      3.47684      7.71991        -0.007710     -0.038085      0.055925
      7.68242      3.47274     16.71258         0.027243      0.007143     -0.015141
      7.69510     12.45196      7.65767        -0.012147     -0.041525      0.056396
      7.64566     12.44856     16.64971         0.026063      0.007443     -0.014276
     16.74210      3.49433      7.63726         0.024379     -0.012939     -0.016012
     16.69238      3.43513     16.65733         0.014521     -0.003727     -0.015427
     16.70534     12.47017      7.57455         0.026216     -0.011886     -0.016719
     16.65560     12.41116     16.59478         0.015492     -0.003921     -0.015321
      1.15580      3.46990      1.22873         0.003578     -0.005427      0.011110
      1.10145      3.40245     10.25393         0.009702      0.001817      0.010573
      1.11909     12.44606      1.16628         0.004230     -0.006669      0.010626
      1.06474     12.37861     10.19142         0.008903      0.001322      0.011407
     10.15107      3.42549      1.18478         0.011875     -0.010829     -0.002737
     10.09561      3.36611     10.19950         0.008764      0.010707     -0.010773
     10.11447     12.40051      1.12211         0.010447     -0.005823     -0.003237
     10.05873     12.34187     10.13736         0.004234      0.009370     -0.006907
      7.90767      5.40866      1.15875         0.001917     -0.001249     -0.025133
      7.85875      5.33143     10.16284         0.003009     -0.027033     -0.024811
      7.87066     14.38378      1.09583         0.001161      0.001261     -0.023730
      7.82148     14.30718     10.10046         0.001249     -0.024941     -0.023905
     16.91393      5.36644      1.09351         0.010677      0.003485     -0.004971
     16.86595      5.30066     10.12078         0.006389     -0.003861     -0.005627
     16.87721     14.34214      1.03078         0.009144      0.004058     -0.005557
     16.82924     14.27670     10.05829         0.005966     -0.003011     -0.005983
      1.06969      5.34678      7.71463        -0.016386     -0.017137     -0.019847
      1.02068      5.28075     16.73282         0.009773     -0.015969     -0.009840
      1.03298     14.32263      7.65214        -0.015522     -0.016368     -0.020065
      0.98409     14.25671     16.67019         0.010141     -0.016610     -0.009243
     10.06921      5.36819      7.71379        -0.009969     -0.015018      0.016805
     10.02153      5.24542     16.68739        -0.011612     -0.012377     -0.017543
     10.03204     14.34341      7.65139        -0.015680     -0.015884      0.010794
      9.98493     14.22106     16.62490        -0.012328     -0.010647     -0.018792
      8.90902      4.40892      6.67337        -0.059130      0.101104     -0.060401
      8.87169     13.38342      6.61089        -0.042780      0.110435     -0.063398
 -----------------------------------------------------------------------------------
    total drift:                                0.110344     -0.128409      0.002874


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.09486487 eV

  energy  without entropy=    -2609.02560481  energy(sigma->0) =    -2609.06023484
 
 d Force = 0.1237715E-01[-0.417E-02, 0.289E-01]  d Energy = 0.7388965E-02 0.499E-02
 d Force =-0.5790443E+01[-0.612E+01,-0.546E+01]  d Ewald  =-0.1041604E+02 0.463E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0678: real time    1.2048


--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:   -0.007389  1 .order   -0.012387   -0.028991    0.004217
  (g-gl).g = 0.290E-01      g.g   = 0.290E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.289E-01   g(Stress)= 0.699E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.67486  (harmonic =   0.87300) maximal distance =0.00243667
 next E    = -2609.095722   (d E  =  -0.00825)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4319: real time    0.5339
    FEWALD:  cpu time    0.0290: real time    0.0301
    GENKIN:  cpu time    0.1140: real time    0.1135
    ORTHCH:  cpu time  125.8589: real time  129.2931
    CHARGE:  cpu time   15.1597: real time   15.1737
     LOOP+:  cpu time13225.5784: real time13525.4682


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0358: real time    1.0437
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  491.8592: real time  502.7586
    CORREC:  cpu time  109.7273: real time  119.7813
    CHARGE:  cpu time   15.0757: real time   15.1018
    --------------------------------------------
      LOOP:  cpu time  618.4980: real time  639.4893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1342356E+00  (-0.4660955E-01)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9733153 magnetization     201.5159913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123299.50114465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25622334
  PAW double counting   =    309776.08212001  -316184.66797629
  entropy T*S    EENTRO =        -0.06632416
  eigenvalues    EBANDS =    -40494.94238785
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.96056341 eV

  energy without entropy =    -2608.89423925  energy(sigma->0) =    -2608.92740133


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0237
    SETDIJ:  cpu time    0.0650: real time    0.0668
    TRIAL :  cpu time  490.4814: real time  502.9349
    CORREC:  cpu time  114.4906: real time  120.1823
    CHARGE:  cpu time   15.2977: real time   15.3294
    --------------------------------------------
      LOOP:  cpu time  621.3535: real time  639.5816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4673177E-01  (-0.4000860E-01)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9626191 magnetization     201.5157877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123297.14752843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.18007843
  PAW double counting   =    309770.71704941  -316179.02033674
  entropy T*S    EENTRO =        -0.06761791
  eigenvalues    EBANDS =    -40497.55209578
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.00729518 eV

  energy without entropy =    -2608.93967726  energy(sigma->0) =    -2608.97348622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0282
    SETDIJ:  cpu time    0.0660: real time    0.0662
    TRIAL :  cpu time  493.5090: real time  502.8403
    CORREC:  cpu time  118.5290: real time  119.8199
    CHARGE:  cpu time   15.1047: real time   15.1179
    --------------------------------------------
      LOOP:  cpu time  628.2445: real time  638.9190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4012513E-01  (-0.2217061E-01)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9650007 magnetization     201.5159484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123294.19913121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.10149126
  PAW double counting   =    309767.12218659  -316175.24234390
  entropy T*S    EENTRO =        -0.06905823
  eigenvalues    EBANDS =    -40500.64386722
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.04742031 eV

  energy without entropy =    -2608.97836208  energy(sigma->0) =    -2609.01289119


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0348: real time    1.0431
    SETDIJ:  cpu time    0.0740: real time    0.0750
    TRIAL :  cpu time  491.7772: real time  502.6776
    CORREC:  cpu time  114.4496: real time  120.0748
    CHARGE:  cpu time   15.0917: real time   15.1177
    --------------------------------------------
      LOOP:  cpu time  622.4424: real time  639.0411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2209154E-01  (-0.1208392E-01)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9707574 magnetization     201.5159148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123294.06848090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.10318191
  PAW double counting   =    309770.83515045  -316179.09344091
  entropy T*S    EENTRO =        -0.06936568
  eigenvalues    EBANDS =    -40500.65872626
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.06951185 eV

  energy without entropy =    -2609.00014617  energy(sigma->0) =    -2609.03482901


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0255
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  490.5334: real time  502.8351
    CORREC:  cpu time  114.4806: real time  120.0928
    CHARGE:  cpu time   15.1177: real time   15.1710
    --------------------------------------------
      LOOP:  cpu time  621.2226: real time  639.2384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208509E-01  (-0.5624495E-02)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9728528 magnetization     201.5159438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123294.99308982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13890296
  PAW double counting   =    309776.98503975  -316185.39365292
  entropy T*S    EENTRO =        -0.06849331
  eigenvalues    EBANDS =    -40499.63129333
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08159694 eV

  energy without entropy =    -2609.01310364  energy(sigma->0) =    -2609.04735029


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0138: real time    1.0223
    SETDIJ:  cpu time    0.0660: real time    0.0662
    TRIAL :  cpu time  493.4120: real time  502.8311
    CORREC:  cpu time  114.1996: real time  119.9033
    CHARGE:  cpu time   15.0817: real time   15.0951
    --------------------------------------------
      LOOP:  cpu time  623.7872: real time  638.9627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5630496E-02  (-0.4611062E-02)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9719012 magnetization     201.5150097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123295.79849260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16194731
  PAW double counting   =    309780.61206487  -316189.04066986
  entropy T*S    EENTRO =        -0.06944687
  eigenvalues    EBANDS =    -40498.83544595
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08722744 eV

  energy without entropy =    -2609.01778057  energy(sigma->0) =    -2609.05250400


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0229
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  491.5163: real time  502.8420
    CORREC:  cpu time  114.3456: real time  119.9921
    CHARGE:  cpu time   15.0847: real time   15.0936
    --------------------------------------------
      LOOP:  cpu time  622.0434: real time  639.0641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4602992E-02  (-0.1393922E-02)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9704229 magnetization     201.5146086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123296.05824321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17636099
  PAW double counting   =    309783.72876948  -316192.06762615
  entropy T*S    EENTRO =        -0.06900499
  eigenvalues    EBANDS =    -40498.68350676
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09183043 eV

  energy without entropy =    -2609.02282544  energy(sigma->0) =    -2609.05732794


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0148: real time    1.0234
    SETDIJ:  cpu time    0.0650: real time    0.0660
    TRIAL :  cpu time  490.9674: real time  502.7745
    CORREC:  cpu time  109.9883: real time  120.0563
    CHARGE:  cpu time   15.1267: real time   15.1411
    --------------------------------------------
      LOOP:  cpu time  617.1682: real time  639.1072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394439E-02  (-0.8060143E-03)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9696888 magnetization     201.5143236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123296.04084561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17259074
  PAW double counting   =    309783.29386904  -316191.58006928
  entropy T*S    EENTRO =        -0.06901052
  eigenvalues    EBANDS =    -40498.75162686
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09322487 eV

  energy without entropy =    -2609.02421434  energy(sigma->0) =    -2609.05871961


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0248
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  496.3955: real time  502.3363
    CORREC:  cpu time  114.4466: real time  120.0280
    CHARGE:  cpu time   15.2217: real time   15.2541
    --------------------------------------------
      LOOP:  cpu time  627.1617: real time  638.7569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8068162E-03  (-0.7042434E-03)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9695214 magnetization     201.5142601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123295.92510840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16666038
  PAW double counting   =    309782.31553296  -316190.59117299
  entropy T*S    EENTRO =        -0.06915995
  eigenvalues    EBANDS =    -40498.87279519
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09403168 eV

  energy without entropy =    -2609.02487174  energy(sigma->0) =    -2609.05945171


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0269
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  491.9722: real time  502.1515
    CORREC:  cpu time  114.6966: real time  120.3436
    CHARGE:  cpu time   15.2127: real time   15.2416
    --------------------------------------------
      LOOP:  cpu time  622.9693: real time  638.8744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7049851E-03  (-0.2641740E-03)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9697274 magnetization     201.5142673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123295.83004073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.15885342
  PAW double counting   =    309780.41930913  -316188.71729714
  entropy T*S    EENTRO =        -0.06919617
  eigenvalues    EBANDS =    -40498.93826350
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09473667 eV

  energy without entropy =    -2609.02554050  energy(sigma->0) =    -2609.06013858


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0288: real time    1.0358
    SETDIJ:  cpu time    0.0660: real time    0.0663
    TRIAL :  cpu time  495.4827: real time  502.4622
    CORREC:  cpu time  118.8889: real time  120.1643
    CHARGE:  cpu time   15.1347: real time   15.1478
    --------------------------------------------
      LOOP:  cpu time  630.6031: real time  638.9216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2643144E-03  (-0.2363492E-03)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9700118 magnetization     201.5143530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123295.77062964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.15692408
  PAW double counting   =    309779.10340176  -316187.41223896
  entropy T*S    EENTRO =        -0.06897539
  eigenvalues    EBANDS =    -40498.98512414
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09500098 eV

  energy without entropy =    -2609.02602560  energy(sigma->0) =    -2609.06051329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0261
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  495.5557: real time  502.6321
    CORREC:  cpu time  114.5756: real time  120.2602
    CHARGE:  cpu time   15.0537: real time   15.0641
    --------------------------------------------
      LOOP:  cpu time  626.2738: real time  639.0944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2363691E-03  (-0.1360025E-03)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9703489 magnetization     201.5143866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123295.76129524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.15678693
  PAW double counting   =    309777.46532989  -316185.77696595
  entropy T*S    EENTRO =        -0.06917892
  eigenvalues    EBANDS =    -40498.99197969
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09523735 eV

  energy without entropy =    -2609.02605844  energy(sigma->0) =    -2609.06064790


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0250
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  492.7191: real time  502.3245
    CORREC:  cpu time  110.0623: real time  120.2253
    CHARGE:  cpu time   15.1037: real time   15.1282
    --------------------------------------------
      LOOP:  cpu time  618.9809: real time  638.8239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1359071E-03  (-0.5717391E-04)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9705281 magnetization     201.5144329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123295.73397688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.15818764
  PAW double counting   =    309776.60334826  -316184.91597518
  entropy T*S    EENTRO =        -0.06909694
  eigenvalues    EBANDS =    -40499.01964028
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09537326 eV

  energy without entropy =    -2609.02627632  energy(sigma->0) =    -2609.06082479


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0278: real time    1.0351
    SETDIJ:  cpu time    0.0650: real time    0.0661
    TRIAL :  cpu time  495.9596: real time  502.4301
    CORREC:  cpu time  114.5846: real time  120.1843
    EDDIAG:  cpu time   91.0682: real time   92.1550
    CHARGE:  cpu time   15.2087: real time   15.2171
    --------------------------------------------
      LOOP:  cpu time  717.9189: real time  731.1395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5697482E-04  (-0.3843612E-04)
 number of electron    2882.0000210 magnetization     318.0000070
 augmentation part      857.9706802 magnetization     201.5144479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.80566355
  Ewald energy   TEWEN  =   -170661.61405303
  -Hartree energ DENC   =   -123295.77695360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.15994961
  PAW double counting   =    309776.54576948  -316184.85551684
  entropy T*S    EENTRO =        -0.06911840
  eigenvalues    EBANDS =    -40498.98144404
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09543023 eV

  energy without entropy =    -2609.02631183  energy(sigma->0) =    -2609.06087103


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.4993


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6924       2 -43.6583       3 -43.6917       4 -43.6583       5 -43.7069
       6 -43.7494       7 -43.7006       8 -43.7478       9 -46.0092      10 -46.0347
      11 -46.0132      12 -46.0350      13 -45.9477      14 -45.9183      15 -45.9477
      16 -45.9188      17 -46.0754      18 -45.8523      19 -46.0729      20 -45.8530
      21 -45.8561      22 -45.8318      23 -45.8550      24 -45.8311      25 -45.9059
      26 -45.8629      27 -45.9065      28 -45.8633      29 -46.0373      30 -45.8641
      31 -46.0431      32 -45.8647      33 -45.8845      34 -45.6685      35 -45.8873
      36 -45.6691      37 -45.6725      38 -45.6305      39 -45.6756      40 -45.6314
      41 -45.5828      42 -45.5374      43 -45.5820      44 -45.5366      45 -45.6960
      46 -45.5589      47 -45.6921      48 -45.5578      49 -45.6266      50 -45.6239
      51 -45.6281      52 -45.6249      53 -45.6680      54 -45.6370      55 -45.6738
      56 -45.6384      57 -45.6767      58 -45.6280      59 -45.6763      60 -45.6270
      61 -45.5773      62 -45.5873      63 -45.5740      64 -45.5861      65 -82.4221
      66 -82.3862      67 -82.4225      68 -82.3867      69 -82.4300      70 -82.4663
      71 -82.4301      72 -82.4668      73 -82.3978      74 -82.4733      75 -82.3977
      76 -82.4741      77 -82.3522      78 -82.3488      79 -82.3525      80 -82.3486
      81 -82.4677      82 -82.3976      83 -82.4696      84 -82.3973      85 -82.3741
      86 -82.3528      87 -82.3748      88 -82.3531      89 -82.4049      90 -82.4014
      91 -82.4030      92 -82.4015      93 -82.3729      94 -82.3589      95 -82.3725
      96 -82.3589      97 -82.3991      98 -82.3501      99 -82.3980     100 -82.3497
     101 -82.3105     102 -82.3356     103 -82.3092     104 -82.3356     105 -82.3882
     106 -82.3632     107 -82.3874     108 -82.3630     109 -82.3210     110 -82.3484
     111 -82.3201     112 -82.3484     113 -82.3831     114 -82.2940     115 -82.3844
     116 -82.2950     117 -82.3531     118 -82.3045     119 -82.3539     120 -82.3056
     121 -82.3672     122 -82.3453     123 -82.3689     124 -82.3456     125 -82.2394
     126 -82.3545     127 -82.2416     128 -82.3547     129 -76.4743     130 -76.3802
     131 -76.4749     132 -76.3805     133 -76.3537     134 -76.3416     135 -76.3540
     136 -76.3419     137 -76.4286     138 -76.4093     139 -76.4286     140 -76.4091
     141 -76.5081     142 -76.5117     143 -76.5081     144 -76.5118     145 -76.3826
     146 -76.3826     147 -76.3650     148 -76.3526     149 -76.3650     150 -76.3528
     151 -76.4395     152 -76.3890     153 -76.4395     154 -76.3890     155 -76.3883
     156 -76.3595     157 -76.3887     158 -76.3597     159 -71.2586     160 -71.2519
     161 -71.2592     162 -71.2523     163 -71.2953     164 -71.4288     165 -71.2951
     166 -71.4285     167 -71.2978     168 -71.2059     169 -71.2980     170 -71.2061
     171 -71.2605     172 -71.2004     173 -71.2608     174 -71.2009     175 -72.3792
     176 -72.3918     177 -72.3802     178 -72.3922     179 -72.4501     180 -72.3768
     181 -72.4489     182 -72.3771     183 -72.4520     184 -72.3337     185 -72.4520
     186 -72.3341     187 -72.3052     188 -72.2922     189 -72.3048     190 -72.2919
     191 -72.3820     192 -72.4279     193 -72.3822     194 -72.4285     195 -72.3435
     196 -72.3382     197 -72.3439     198 -72.3381     199 -72.3686     200 -72.3549
     201 -72.3687     202 -72.3549     203 -72.3573     204 -72.4527     205 -72.3568
     206 -72.4515     207 -72.4281     208 -72.3099     209 -72.4287     210 -72.3100
     211 -72.2746     212 -72.2530     213 -72.2752     214 -72.2535     215 -73.0410
     216 -72.2940     217 -73.0392     218 -72.2945     219 -72.2642     220 -72.2582
     221 -72.2644     222 -72.2583     223 -72.2817     224 -72.2622     225 -72.2818
     226 -72.2621     227 -72.3974     228 -72.3178     229 -72.3944     230 -72.3180
     231 -72.3169     232 -72.3064     233 -72.3175     234 -72.3068     235 -73.0735
     236 -72.3401     237 -73.0726     238 -72.3400     239 -72.3895     240 -72.3427
     241 -72.3888     242 -72.3421     243 -72.3347     244 -72.3449     245 -72.3314
     246 -72.3449     247 -72.4078     248 -72.3074     249 -72.4059     250 -72.3071
     251 -72.3156     252 -72.2902     253 -72.3140     254 -72.2896     255 -72.4141
     256 -72.3697     257 -72.4155     258 -72.3703     259 -72.4001     260 -72.3644
     261 -72.4030     262 -72.3648     263 -72.3784     264 -72.3308     265 -72.3801
     266 -72.3316     267 -72.3155     268 -72.3002     269 -72.3175     270 -72.3003
     271 -72.4381     272 -72.3406     273 -72.4351     274 -72.3407     275 -72.2913
     276 -72.2776     277 -72.2904     278 -72.2770     279 -72.4022     280 -72.3754
     281 -72.4031     282 -72.3761     283 -72.4786     284 -72.4156     285 -72.4822
     286 -72.4160     287 -72.3486     288 -72.3294     289 -72.3481     290 -72.3290
     291 -72.4221     292 -72.3606     293 -72.4175     294 -72.3606     295 -72.4700
     296 -72.3370     297 -72.4724     298 -72.3370     299 -72.2957     300 -72.2807
     301 -72.2969     302 -72.2814     303 -72.4103     304 -72.3425     305 -72.4099
     306 -72.3424     307 -72.3716     308 -72.3215     309 -72.3705     310 -72.3209
     311 -72.4207     312 -72.3967     313 -72.4215     314 -72.3979     315 -72.3741
     316 -72.3949     317 -72.3760     318 -72.3948     319 -72.4128     320 -72.3586
     321 -72.4143     322 -72.3590     323 -72.3518     324 -72.3329     325 -72.3526
     326 -72.3337     327 -72.3151     328 -72.3152     329 -72.3152     330 -72.3150
     331 -72.2536     332 -72.2769     333 -72.2525     334 -72.2771     335 -73.0851
     336 -72.3198     337 -73.0855     338 -72.3199     339 -72.2851     340 -72.2853
     341 -72.2855     342 -72.2855     343 -72.4033     344 -72.3811     345 -72.4037
     346 -72.3818     347 -72.4334     348 -72.5344     349 -72.4339     350 -72.5330
     351 -72.3010     352 -72.4119     353 -72.3000     354 -72.4115     355 -72.2446
     356 -72.2379     357 -72.2442     358 -72.2378     359 -72.2897     360 -72.2955
     361 -72.2898     362 -72.2955     363 -73.0539     364 -72.3112     365 -73.0506
     366 -72.3111     367 -79.0461     368 -79.0465
 
 
 
 E-fermi :   2.8597     XC(G=0):  -8.9774     alpha+bet : -9.3134


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0500      1.00000
      2     -55.0499      1.00000
      3     -54.1935      1.00000
      4     -54.1930      1.00000
      5     -54.1907      1.00000
      6     -54.1900      1.00000
      7     -54.1749      1.00000
      8     -54.1730      1.00000
      9     -54.1618      1.00000
     10     -54.1615      1.00000
     11     -54.1575      1.00000
     12     -54.1571      1.00000
     13     -54.1570      1.00000
     14     -54.1556      1.00000
     15     -54.1552      1.00000
     16     -54.1548      1.00000
     17     -54.1428      1.00000
     18     -54.1411      1.00000
     19     -54.1384      1.00000
     20     -54.1381      1.00000
     21     -54.1361      1.00000
     22     -54.1360      1.00000
     23     -54.1324      1.00000
     24     -54.1322      1.00000
     25     -54.1299      1.00000
     26     -54.1286      1.00000
     27     -54.1278      1.00000
     28     -54.1270      1.00000
     29     -54.1270      1.00000
     30     -54.1269      1.00000
     31     -54.1208      1.00000
     32     -54.1197      1.00000
     33     -54.1185      1.00000
     34     -54.1180      1.00000
     35     -54.1180      1.00000
     36     -54.1174      1.00000
     37     -54.1147      1.00000
     38     -54.1146      1.00000
     39     -54.1146      1.00000
     40     -54.1141      1.00000
     41     -54.1088      1.00000
     42     -54.1086      1.00000
     43     -54.1078      1.00000
     44     -54.1075      1.00000
     45     -54.1074      1.00000
     46     -54.1067      1.00000
     47     -54.0957      1.00000
     48     -54.0954      1.00000
     49     -54.0946      1.00000
     50     -54.0944      1.00000
     51     -54.0942      1.00000
     52     -54.0935      1.00000
     53     -54.0934      1.00000
     54     -54.0922      1.00000
     55     -54.0921      1.00000
     56     -54.0920      1.00000
     57     -54.0919      1.00000
     58     -54.0915      1.00000
     59     -54.0913      1.00000
     60     -54.0912      1.00000
     61     -54.0900      1.00000
     62     -54.0889      1.00000
     63     -54.0869      1.00000
     64     -54.0866      1.00000
     65     -54.0841      1.00000
     66     -54.0838      1.00000
     67     -54.0834      1.00000
     68     -54.0831      1.00000
     69     -54.0830      1.00000
     70     -54.0827      1.00000
     71     -54.0826      1.00000
     72     -54.0822      1.00000
     73     -54.0821      1.00000
     74     -54.0821      1.00000
     75     -54.0798      1.00000
     76     -54.0793      1.00000
     77     -54.0793      1.00000
     78     -54.0784      1.00000
     79     -54.0764      1.00000
     80     -54.0757      1.00000
     81     -54.0752      1.00000
     82     -54.0749      1.00000
     83     -54.0732      1.00000
     84     -54.0732      1.00000
     85     -54.0720      1.00000
     86     -54.0720      1.00000
     87     -54.0715      1.00000
     88     -54.0705      1.00000
     89     -54.0699      1.00000
     90     -54.0692      1.00000
     91     -54.0691      1.00000
     92     -54.0690      1.00000
     93     -54.0684      1.00000
     94     -54.0679      1.00000
     95     -54.0659      1.00000
     96     -54.0647      1.00000
     97     -54.0641      1.00000
     98     -54.0641      1.00000
     99     -54.0635      1.00000
    100     -54.0635      1.00000
    101     -54.0632      1.00000
    102     -54.0623      1.00000
    103     -54.0619      1.00000
    104     -54.0601      1.00000
    105     -54.0598      1.00000
    106     -54.0586      1.00000
    107     -54.0576      1.00000
    108     -54.0575      1.00000
    109     -54.0574      1.00000
    110     -54.0569      1.00000
    111     -54.0551      1.00000
    112     -54.0547      1.00000
    113     -54.0536      1.00000
    114     -54.0535      1.00000
    115     -54.0507      1.00000
    116     -54.0491      1.00000
    117     -54.0486      1.00000
    118     -54.0485      1.00000
    119     -54.0484      1.00000
    120     -54.0477      1.00000
    121     -54.0472      1.00000
    122     -54.0472      1.00000
    123     -54.0459      1.00000
    124     -54.0456      1.00000
    125     -54.0413      1.00000
    126     -54.0404      1.00000
    127     -54.0400      1.00000
    128     -54.0399      1.00000
    129     -54.0397      1.00000
    130     -54.0387      1.00000
    131     -54.0383      1.00000
    132     -54.0382      1.00000
    133     -54.0382      1.00000
    134     -54.0382      1.00000
    135     -54.0381      1.00000
    136     -54.0381      1.00000
    137     -54.0378      1.00000
    138     -54.0376      1.00000
    139     -54.0374      1.00000
    140     -54.0371      1.00000
    141     -54.0323      1.00000
    142     -54.0310      1.00000
    143     -54.0305      1.00000
    144     -54.0297      1.00000
    145     -54.0258      1.00000
    146     -54.0258      1.00000
    147     -54.0240      1.00000
    148     -54.0237      1.00000
    149     -54.0230      1.00000
    150     -54.0223      1.00000
    151     -54.0172      1.00000
    152     -54.0167      1.00000
    153     -54.0166      1.00000
    154     -54.0161      1.00000
    155     -54.0159      1.00000
    156     -54.0157      1.00000
    157     -54.0145      1.00000
    158     -54.0132      1.00000
    159     -54.0083      1.00000
    160     -54.0078      1.00000
    161     -54.0050      1.00000
    162     -54.0046      1.00000
    163     -54.0018      1.00000
    164     -54.0018      1.00000
    165     -54.0013      1.00000
    166     -54.0013      1.00000
    167     -53.9948      1.00000
    168     -53.9942      1.00000
    169     -53.9926      1.00000
    170     -53.9918      1.00000
    171     -53.9916      1.00000
    172     -53.9906      1.00000
    173     -53.9878      1.00000
    174     -53.9865      1.00000
    175     -53.9863      1.00000
    176     -53.9862      1.00000
    177     -53.9861      1.00000
    178     -53.9859      1.00000
    179     -53.9825      1.00000
    180     -53.9815      1.00000
    181     -53.9783      1.00000
    182     -53.9764      1.00000
    183     -53.9736      1.00000
    184     -53.9725      1.00000
    185     -53.9718      1.00000
    186     -53.9706      1.00000
    187     -53.9613      1.00000
    188     -53.9602      1.00000
    189     -53.9577      1.00000
    190     -53.9569      1.00000
    191     -53.9271      1.00000
    192     -53.9248      1.00000
    193     -53.8395      1.00000
    194     -53.8376      1.00000
    195     -38.6900      1.00000
    196     -38.6885      1.00000
    197     -38.6848      1.00000
    198     -38.6832      1.00000
    199     -38.6511      1.00000
    200     -38.6447      1.00000
    201     -38.6429      1.00000
    202     -38.6368      1.00000
    203     -38.6359      1.00000
    204     -38.6352      1.00000
    205     -38.6299      1.00000
    206     -38.6291      1.00000
    207     -38.6226      1.00000
    208     -38.6210      1.00000
    209     -38.6020      1.00000
    210     -38.6019      1.00000
    211     -38.5948      1.00000
    212     -38.5948      1.00000
    213     -38.5750      1.00000
    214     -38.5688      1.00000
    215     -38.5603      1.00000
    216     -38.5595      1.00000
    217     -38.5270      1.00000
    218     -38.5269      1.00000
    219     -37.2437      1.00000
    220     -37.2414      1.00000
    221     -37.2084      1.00000
    222     -37.2032      1.00000
    223     -37.1898      1.00000
    224     -37.1895      1.00000
    225     -37.1662      1.00000
    226     -37.1626      1.00000
    227     -37.1006      1.00000
    228     -37.1005      1.00000
    229     -37.0744      1.00000
    230     -37.0739      1.00000
    231     -37.0671      1.00000
    232     -37.0666      1.00000
    233     -37.0612      1.00000
    234     -37.0586      1.00000
    235     -37.0294      1.00000
    236     -37.0288      1.00000
    237     -37.0271      1.00000
    238     -37.0266      1.00000
    239     -37.0192      1.00000
    240     -37.0186      1.00000
    241     -37.0182      1.00000
    242     -37.0179      1.00000
    243     -36.9966      1.00000
    244     -36.9960      1.00000
    245     -36.8930      1.00000
    246     -36.8895      1.00000
    247     -36.8619      1.00000
    248     -36.8616      1.00000
    249     -36.8572      1.00000
    250     -36.8524      1.00000
    251     -36.8502      1.00000
    252     -36.8471      1.00000
    253     -36.8444      1.00000
    254     -36.8439      1.00000
    255     -36.8244      1.00000
    256     -36.8232      1.00000
    257     -36.8159      1.00000
    258     -36.8145      1.00000
    259     -36.8125      1.00000
    260     -36.8121      1.00000
    261     -36.8078      1.00000
    262     -36.8070      1.00000
    263     -36.8069      1.00000
    264     -36.8065      1.00000
    265     -36.7768      1.00000
    266     -36.7761      1.00000
    267     -36.7716      1.00000
    268     -36.7705      1.00000
    269     -36.7653      1.00000
    270     -36.7623      1.00000
    271     -36.7512      1.00000
    272     -36.7503      1.00000
    273     -36.7318      1.00000
    274     -36.7311      1.00000
    275     -31.4378      1.00000
    276     -31.4378      1.00000
    277     -31.4361      1.00000
    278     -31.4359      1.00000
    279     -31.4013      1.00000
    280     -31.4010      1.00000
    281     -18.5413      1.00000
    282     -18.5396      1.00000
    283     -18.5135      1.00000
    284     -18.5116      1.00000
    285     -18.4846      1.00000
    286     -18.4819      1.00000
    287     -18.4620      1.00000
    288     -18.4605      1.00000
    289     -18.4529      1.00000
    290     -18.4502      1.00000
    291     -18.4390      1.00000
    292     -18.4374      1.00000
    293     -18.4275      1.00000
    294     -18.4262      1.00000
    295     -18.4113      1.00000
    296     -18.4107      1.00000
    297     -18.3922      1.00000
    298     -18.3894      1.00000
    299     -18.3724      1.00000
    300     -18.3719      1.00000
    301     -18.3674      1.00000
    302     -18.3667      1.00000
    303     -18.3545      1.00000
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   1657       6.8306      0.00000
   1658       6.8536      0.00000
   1659       6.8756      0.00000
   1660       6.8843      0.00000
   1661       6.8908      0.00000
   1662       6.9064      0.00000
   1663       6.9151      0.00000
   1664       6.9245      0.00000
   1665       6.9383      0.00000
   1666       6.9436      0.00000
   1667       6.9519      0.00000
   1668       6.9583      0.00000
   1669       6.9686      0.00000
   1670       6.9699      0.00000
   1671       6.9824      0.00000
   1672       6.9880      0.00000
   1673       6.9953      0.00000
   1674       7.0112      0.00000
   1675       7.0482      0.00000
   1676       7.0591      0.00000
   1677       7.0987      0.00000
   1678       7.1019      0.00000
   1679       7.1163      0.00000
   1680       7.1269      0.00000
   1681       7.1280      0.00000
   1682       7.1364      0.00000
   1683       7.1474      0.00000
   1684       7.1531      0.00000
   1685       7.1599      0.00000
   1686       7.1707      0.00000
   1687       7.1808      0.00000
   1688       7.1910      0.00000
   1689       7.1939      0.00000
   1690       7.1980      0.00000
   1691       7.2040      0.00000
   1692       7.2121      0.00000
   1693       7.2158      0.00000
   1694       7.2300      0.00000
   1695       7.2329      0.00000
   1696       7.2394      0.00000
   1697       7.2422      0.00000
   1698       7.2473      0.00000
   1699       7.2490      0.00000
   1700       7.2580      0.00000
   1701       7.2617      0.00000
   1702       7.2693      0.00000
   1703       7.2728      0.00000
   1704       7.2793      0.00000
   1705       7.2828      0.00000
   1706       7.2923      0.00000
   1707       7.4334      0.00000
   1708       7.4385      0.00000
   1709       7.4585      0.00000
   1710       7.4645      0.00000
   1711       7.4795      0.00000
   1712       7.4859      0.00000
   1713       7.4978      0.00000
   1714       7.5034      0.00000
   1715       7.5071      0.00000
   1716       7.5158      0.00000
   1717       7.5218      0.00000
   1718       7.5289      0.00000
   1719       7.5336      0.00000
   1720       7.5486      0.00000
   1721       7.5648      0.00000
   1722       7.5754      0.00000
   1723       7.5798      0.00000
   1724       7.5857      0.00000
   1725       7.5962      0.00000
   1726       7.5997      0.00000
   1727       7.6081      0.00000
   1728       7.6122      0.00000
   1729       7.6194      0.00000
   1730       7.6273      0.00000
   1731       7.6373      0.00000
   1732       7.6414      0.00000
   1733       7.6630      0.00000
   1734       7.6678      0.00000
   1735       7.6729      0.00000
   1736       7.6835      0.00000
   1737       7.6882      0.00000
   1738       7.6939      0.00000
   1739       7.6999      0.00000
   1740       7.7040      0.00000
   1741       7.7108      0.00000
   1742       7.7169      0.00000
   1743       7.7295      0.00000
   1744       7.7364      0.00000
   1745       7.7605      0.00000
   1746       7.7646      0.00000
   1747       7.7869      0.00000
   1748       7.8046      0.00000
   1749       7.8089      0.00000
   1750       7.8167      0.00000
   1751       7.8225      0.00000
   1752       7.8271      0.00000
   1753       7.8466      0.00000
   1754       7.8635      0.00000
   1755       7.9198      0.00000
   1756       7.9257      0.00000
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   1758       7.9668      0.00000
   1759       8.0027      0.00000
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   1761       8.0284      0.00000
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   1763       8.0503      0.00000
   1764       8.0553      0.00000
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   1767       8.0825      0.00000
   1768       8.0916      0.00000
   1769       8.0972      0.00000
   1770       8.1051      0.00000
   1771       8.1080      0.00000
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   1773       8.1353      0.00000
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   1775       8.1564      0.00000
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   1793       8.3107      0.00000
   1794       8.3255      0.00000
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   1799       8.3562      0.00000
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   1822       8.5731      0.00000
   1823       8.5862      0.00000
   1824       8.5990      0.00000
   1825       8.6106      0.00000
   1826       8.6192      0.00000
   1827       8.6331      0.00000
   1828       8.6384      0.00000
   1829       8.6564      0.00000
   1830       8.6711      0.00000
   1831       8.6811      0.00000
   1832       8.6961      0.00000
   1833       8.7028      0.00000
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   1835       8.7330      0.00000
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   1890       9.3211      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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     16     -54.1548      1.00000
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     19     -54.1384      1.00000
     20     -54.1381      1.00000
     21     -54.1361      1.00000
     22     -54.1360      1.00000
     23     -54.1324      1.00000
     24     -54.1322      1.00000
     25     -54.1299      1.00000
     26     -54.1286      1.00000
     27     -54.1278      1.00000
     28     -54.1270      1.00000
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     30     -54.1269      1.00000
     31     -54.1208      1.00000
     32     -54.1197      1.00000
     33     -54.1185      1.00000
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   1488       1.3922      1.00000
   1489       1.3981      1.00000
   1490       1.4003      1.00000
   1491       1.4100      1.00000
   1492       1.4141      1.00000
   1493       1.4149      1.00000
   1494       1.4178      1.00000
   1495       1.4321      1.00000
   1496       1.4323      1.00000
   1497       1.4424      1.00000
   1498       1.4428      1.00000
   1499       1.4449      1.00000
   1500       1.4505      1.00000
   1501       1.4544      1.00000
   1502       1.4571      1.00000
   1503       1.4621      1.00000
   1504       1.4631      1.00000
   1505       1.4756      1.00000
   1506       1.4760      1.00000
   1507       1.4807      1.00000
   1508       1.4810      1.00000
   1509       1.4852      1.00000
   1510       1.4863      1.00000
   1511       1.4904      1.00000
   1512       1.4960      1.00000
   1513       1.5002      1.00000
   1514       1.5050      1.00000
   1515       1.5103      1.00000
   1516       1.5128      1.00000
   1517       1.5166      1.00000
   1518       1.5171      1.00000
   1519       1.5284      1.00000
   1520       1.5328      1.00000
   1521       1.5339      1.00000
   1522       1.5342      1.00000
   1523       1.5422      1.00000
   1524       1.5436      1.00000
   1525       1.5449      1.00000
   1526       1.5509      1.00000
   1527       1.5547      1.00000
   1528       1.5594      1.00000
   1529       1.5653      1.00000
   1530       1.5708      1.00000
   1531       1.5760      1.00000
   1532       1.5793      1.00000
   1533       1.5889      1.00000
   1534       1.5897      1.00000
   1535       1.5966      1.00000
   1536       1.5977      1.00000
   1537       1.6044      1.00000
   1538       1.6150      1.00000
   1539       1.6155      1.00000
   1540       1.6262      1.00000
   1541       1.6277      1.00000
   1542       1.6318      1.00000
   1543       1.6333      1.00000
   1544       1.6411      1.00000
   1545       1.6514      1.00000
   1546       1.6519      1.00000
   1547       1.6612      1.00000
   1548       1.6666      1.00000
   1549       1.6761      1.00000
   1550       1.6875      1.00000
   1551       1.6880      1.00000
   1552       1.6931      1.00000
   1553       1.7293      1.00000
   1554       1.7357      1.00000
   1555       1.7471      1.00000
   1556       1.7570      1.00000
   1557       1.7731      1.00000
   1558       1.7851      1.00000
   1559       1.7890      1.00000
   1560       1.7980      1.00000
   1561       1.8118      1.00000
   1562       1.8231      1.00000
   1563       1.8335      1.00000
   1564       1.8460      1.00000
   1565       1.8590      1.00000
   1566       1.8682      1.00000
   1567       1.8701      1.00000
   1568       1.8722      1.00000
   1569       1.8860      1.00000
   1570       1.8905      1.00000
   1571       1.9048      1.00000
   1572       1.9084      1.00000
   1573       1.9211      1.00000
   1574       1.9221      1.00000
   1575       1.9327      1.00000
   1576       1.9335      1.00000
   1577       1.9561      1.00000
   1578       1.9626      1.00000
   1579       1.9705      1.00000
   1580       1.9917      1.00000
   1581       2.0046      1.00000
   1582       2.0083      1.00000
   1583       2.0104      1.00000
   1584       2.0173      1.00000
   1585       2.0869      1.00000
   1586       2.0920      1.00000
   1587       2.1080      1.00000
   1588       2.1104      1.00000
   1589       2.1389      1.00000
   1590       2.1415      1.00000
   1591       2.1503      1.00000
   1592       2.1529      1.00000
   1593       2.1705      1.00000
   1594       2.1808      1.00000
   1595       2.1816      1.00000
   1596       2.1904      1.00000
   1597       2.1921      1.00000
   1598       2.1947      1.00000
   1599       2.1975      1.00000
   1600       2.2063      1.00000
   1601       4.5040      0.00000
   1602       4.8618      0.00000
   1603       4.8661      0.00000
   1604       4.9196      0.00000
   1605       4.9234      0.00000
   1606       4.9314      0.00000
   1607       4.9637      0.00000
   1608       4.9707      0.00000
   1609       5.2844      0.00000
   1610       5.2858      0.00000
   1611       5.3297      0.00000
   1612       5.5784      0.00000
   1613       5.5931      0.00000
   1614       5.6120      0.00000
   1615       5.6227      0.00000
   1616       5.7607      0.00000
   1617       5.8211      0.00000
   1618       5.8478      0.00000
   1619       5.8944      0.00000
   1620       5.9050      0.00000
   1621       5.9178      0.00000
   1622       5.9300      0.00000
   1623       5.9501      0.00000
   1624       5.9986      0.00000
   1625       6.0007      0.00000
   1626       6.0444      0.00000
   1627       6.0606      0.00000
   1628       6.0940      0.00000
   1629       6.1553      0.00000
   1630       6.2784      0.00000
   1631       6.3022      0.00000
   1632       6.3200      0.00000
   1633       6.3462      0.00000
   1634       6.3609      0.00000
   1635       6.3728      0.00000
   1636       6.3782      0.00000
   1637       6.4091      0.00000
   1638       6.4300      0.00000
   1639       6.4317      0.00000
   1640       6.4641      0.00000
   1641       6.5439      0.00000
   1642       6.5484      0.00000
   1643       6.6021      0.00000
   1644       6.6543      0.00000
   1645       6.6631      0.00000
   1646       6.6716      0.00000
   1647       6.6771      0.00000
   1648       6.6855      0.00000
   1649       6.6875      0.00000
   1650       6.7152      0.00000
   1651       6.7222      0.00000
   1652       6.7359      0.00000
   1653       6.8106      0.00000
   1654       6.8145      0.00000
   1655       6.8299      0.00000
   1656       6.8407      0.00000
   1657       6.8529      0.00000
   1658       6.8550      0.00000
   1659       6.8724      0.00000
   1660       6.8830      0.00000
   1661       6.8986      0.00000
   1662       6.8997      0.00000
   1663       6.9156      0.00000
   1664       6.9203      0.00000
   1665       6.9256      0.00000
   1666       6.9425      0.00000
   1667       6.9454      0.00000
   1668       6.9515      0.00000
   1669       6.9566      0.00000
   1670       6.9669      0.00000
   1671       6.9816      0.00000
   1672       6.9833      0.00000
   1673       7.0018      0.00000
   1674       7.0060      0.00000
   1675       7.0179      0.00000
   1676       7.0494      0.00000
   1677       7.0873      0.00000
   1678       7.1120      0.00000
   1679       7.1198      0.00000
   1680       7.1349      0.00000
   1681       7.1362      0.00000
   1682       7.1470      0.00000
   1683       7.1524      0.00000
   1684       7.1638      0.00000
   1685       7.1656      0.00000
   1686       7.1774      0.00000
   1687       7.1814      0.00000
   1688       7.1876      0.00000
   1689       7.1976      0.00000
   1690       7.2049      0.00000
   1691       7.2125      0.00000
   1692       7.2152      0.00000
   1693       7.2203      0.00000
   1694       7.2249      0.00000
   1695       7.2283      0.00000
   1696       7.2358      0.00000
   1697       7.2394      0.00000
   1698       7.2478      0.00000
   1699       7.2528      0.00000
   1700       7.2587      0.00000
   1701       7.2619      0.00000
   1702       7.2683      0.00000
   1703       7.2730      0.00000
   1704       7.2834      0.00000
   1705       7.2843      0.00000
   1706       7.2935      0.00000
   1707       7.4212      0.00000
   1708       7.4299      0.00000
   1709       7.4580      0.00000
   1710       7.4631      0.00000
   1711       7.4704      0.00000
   1712       7.4910      0.00000
   1713       7.4950      0.00000
   1714       7.5104      0.00000
   1715       7.5149      0.00000
   1716       7.5219      0.00000
   1717       7.5263      0.00000
   1718       7.5355      0.00000
   1719       7.5385      0.00000
   1720       7.5416      0.00000
   1721       7.5503      0.00000
   1722       7.5626      0.00000
   1723       7.5687      0.00000
   1724       7.5902      0.00000
   1725       7.5913      0.00000
   1726       7.6001      0.00000
   1727       7.6093      0.00000
   1728       7.6141      0.00000
   1729       7.6229      0.00000
   1730       7.6339      0.00000
   1731       7.6406      0.00000
   1732       7.6471      0.00000
   1733       7.6540      0.00000
   1734       7.6604      0.00000
   1735       7.6760      0.00000
   1736       7.6794      0.00000
   1737       7.6876      0.00000
   1738       7.6938      0.00000
   1739       7.6991      0.00000
   1740       7.7157      0.00000
   1741       7.7215      0.00000
   1742       7.7260      0.00000
   1743       7.7304      0.00000
   1744       7.7381      0.00000
   1745       7.7435      0.00000
   1746       7.7480      0.00000
   1747       7.7668      0.00000
   1748       7.7757      0.00000
   1749       7.7876      0.00000
   1750       7.8050      0.00000
   1751       7.8103      0.00000
   1752       7.8243      0.00000
   1753       7.8352      0.00000
   1754       7.8973      0.00000
   1755       7.9381      0.00000
   1756       7.9507      0.00000
   1757       7.9703      0.00000
   1758       7.9857      0.00000
   1759       8.0024      0.00000
   1760       8.0180      0.00000
   1761       8.0274      0.00000
   1762       8.0407      0.00000
   1763       8.0519      0.00000
   1764       8.0593      0.00000
   1765       8.0694      0.00000
   1766       8.0776      0.00000
   1767       8.0850      0.00000
   1768       8.0954      0.00000
   1769       8.1054      0.00000
   1770       8.1279      0.00000
   1771       8.1341      0.00000
   1772       8.1423      0.00000
   1773       8.1473      0.00000
   1774       8.1598      0.00000
   1775       8.1642      0.00000
   1776       8.1688      0.00000
   1777       8.1791      0.00000
   1778       8.1873      0.00000
   1779       8.1897      0.00000
   1780       8.2037      0.00000
   1781       8.2080      0.00000
   1782       8.2134      0.00000
   1783       8.2239      0.00000
   1784       8.2263      0.00000
   1785       8.2333      0.00000
   1786       8.2495      0.00000
   1787       8.2525      0.00000
   1788       8.2650      0.00000
   1789       8.2698      0.00000
   1790       8.2760      0.00000
   1791       8.2820      0.00000
   1792       8.2897      0.00000
   1793       8.2960      0.00000
   1794       8.3027      0.00000
   1795       8.3053      0.00000
   1796       8.3225      0.00000
   1797       8.3364      0.00000
   1798       8.3417      0.00000
   1799       8.3509      0.00000
   1800       8.3604      0.00000
   1801       8.3629      0.00000
   1802       8.3709      0.00000
   1803       8.3835      0.00000
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   1805       8.4010      0.00000
   1806       8.4146      0.00000
   1807       8.4203      0.00000
   1808       8.4327      0.00000
   1809       8.4397      0.00000
   1810       8.4430      0.00000
   1811       8.4527      0.00000
   1812       8.4711      0.00000
   1813       8.4785      0.00000
   1814       8.4934      0.00000
   1815       8.5031      0.00000
   1816       8.5140      0.00000
   1817       8.5364      0.00000
   1818       8.5447      0.00000
   1819       8.5560      0.00000
   1820       8.5674      0.00000
   1821       8.5760      0.00000
   1822       8.5935      0.00000
   1823       8.6076      0.00000
   1824       8.6124      0.00000
   1825       8.6266      0.00000
   1826       8.6355      0.00000
   1827       8.6390      0.00000
   1828       8.6478      0.00000
   1829       8.6610      0.00000
   1830       8.6746      0.00000
   1831       8.6870      0.00000
   1832       8.7013      0.00000
   1833       8.7144      0.00000
   1834       8.7224      0.00000
   1835       8.7363      0.00000
   1836       8.7414      0.00000
   1837       8.7591      0.00000
   1838       8.7704      0.00000
   1839       8.7758      0.00000
   1840       8.7939      0.00000
   1841       8.7999      0.00000
   1842       8.8137      0.00000
   1843       8.8162      0.00000
   1844       8.8318      0.00000
   1845       8.8345      0.00000
   1846       8.8471      0.00000
   1847       8.8567      0.00000
   1848       8.8613      0.00000
   1849       8.8821      0.00000
   1850       8.8928      0.00000
   1851       8.9007      0.00000
   1852       8.9107      0.00000
   1853       8.9214      0.00000
   1854       8.9350      0.00000
   1855       8.9435      0.00000
   1856       8.9544      0.00000
   1857       8.9616      0.00000
   1858       8.9716      0.00000
   1859       8.9856      0.00000
   1860       8.9924      0.00000
   1861       9.0044      0.00000
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   1863       9.0201      0.00000
   1864       9.0336      0.00000
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   1868       9.0774      0.00000
   1869       9.0818      0.00000
   1870       9.0904      0.00000
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   1874       9.1274      0.00000
   1875       9.1442      0.00000
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   1879       9.1855      0.00000
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   1881       9.2037      0.00000
   1882       9.2068      0.00000
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   1884       9.2384      0.00000
   1885       9.2438      0.00000
   1886       9.2597      0.00000
   1887       9.2777      0.00000
   1888       9.2957      0.00000
   1889       9.3180      0.00000
   1890       9.3412      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0500      1.00000
      2     -55.0499      1.00000
      3     -54.1935      1.00000
      4     -54.1930      1.00000
      5     -54.1907      1.00000
      6     -54.1900      1.00000
      7     -54.1749      1.00000
      8     -54.1730      1.00000
      9     -54.1618      1.00000
     10     -54.1615      1.00000
     11     -54.1575      1.00000
     12     -54.1571      1.00000
     13     -54.1570      1.00000
     14     -54.1556      1.00000
     15     -54.1552      1.00000
     16     -54.1548      1.00000
     17     -54.1428      1.00000
     18     -54.1411      1.00000
     19     -54.1384      1.00000
     20     -54.1381      1.00000
     21     -54.1361      1.00000
     22     -54.1360      1.00000
     23     -54.1324      1.00000
     24     -54.1322      1.00000
     25     -54.1299      1.00000
     26     -54.1286      1.00000
     27     -54.1278      1.00000
     28     -54.1270      1.00000
     29     -54.1270      1.00000
     30     -54.1269      1.00000
     31     -54.1208      1.00000
     32     -54.1197      1.00000
     33     -54.1185      1.00000
     34     -54.1180      1.00000
     35     -54.1180      1.00000
     36     -54.1174      1.00000
     37     -54.1147      1.00000
     38     -54.1146      1.00000
     39     -54.1146      1.00000
     40     -54.1141      1.00000
     41     -54.1088      1.00000
     42     -54.1086      1.00000
     43     -54.1078      1.00000
     44     -54.1075      1.00000
     45     -54.1074      1.00000
     46     -54.1067      1.00000
     47     -54.0957      1.00000
     48     -54.0954      1.00000
     49     -54.0946      1.00000
     50     -54.0944      1.00000
     51     -54.0942      1.00000
     52     -54.0935      1.00000
     53     -54.0934      1.00000
     54     -54.0922      1.00000
     55     -54.0921      1.00000
     56     -54.0920      1.00000
     57     -54.0919      1.00000
     58     -54.0915      1.00000
     59     -54.0913      1.00000
     60     -54.0912      1.00000
     61     -54.0900      1.00000
     62     -54.0889      1.00000
     63     -54.0869      1.00000
     64     -54.0866      1.00000
     65     -54.0841      1.00000
     66     -54.0838      1.00000
     67     -54.0834      1.00000
     68     -54.0831      1.00000
     69     -54.0830      1.00000
     70     -54.0827      1.00000
     71     -54.0826      1.00000
     72     -54.0822      1.00000
     73     -54.0821      1.00000
     74     -54.0821      1.00000
     75     -54.0798      1.00000
     76     -54.0793      1.00000
     77     -54.0793      1.00000
     78     -54.0784      1.00000
     79     -54.0764      1.00000
     80     -54.0757      1.00000
     81     -54.0752      1.00000
     82     -54.0749      1.00000
     83     -54.0732      1.00000
     84     -54.0732      1.00000
     85     -54.0720      1.00000
     86     -54.0720      1.00000
     87     -54.0715      1.00000
     88     -54.0705      1.00000
     89     -54.0699      1.00000
     90     -54.0692      1.00000
     91     -54.0691      1.00000
     92     -54.0690      1.00000
     93     -54.0684      1.00000
     94     -54.0679      1.00000
     95     -54.0659      1.00000
     96     -54.0647      1.00000
     97     -54.0641      1.00000
     98     -54.0641      1.00000
     99     -54.0635      1.00000
    100     -54.0635      1.00000
    101     -54.0632      1.00000
    102     -54.0623      1.00000
    103     -54.0619      1.00000
    104     -54.0601      1.00000
    105     -54.0598      1.00000
    106     -54.0586      1.00000
    107     -54.0576      1.00000
    108     -54.0575      1.00000
    109     -54.0574      1.00000
    110     -54.0569      1.00000
    111     -54.0551      1.00000
    112     -54.0547      1.00000
    113     -54.0536      1.00000
    114     -54.0535      1.00000
    115     -54.0507      1.00000
    116     -54.0491      1.00000
    117     -54.0486      1.00000
    118     -54.0485      1.00000
    119     -54.0484      1.00000
    120     -54.0477      1.00000
    121     -54.0472      1.00000
    122     -54.0472      1.00000
    123     -54.0459      1.00000
    124     -54.0456      1.00000
    125     -54.0413      1.00000
    126     -54.0404      1.00000
    127     -54.0400      1.00000
    128     -54.0399      1.00000
    129     -54.0397      1.00000
    130     -54.0387      1.00000
    131     -54.0383      1.00000
    132     -54.0382      1.00000
    133     -54.0382      1.00000
    134     -54.0382      1.00000
    135     -54.0381      1.00000
    136     -54.0381      1.00000
    137     -54.0378      1.00000
    138     -54.0376      1.00000
    139     -54.0374      1.00000
    140     -54.0371      1.00000
    141     -54.0323      1.00000
    142     -54.0310      1.00000
    143     -54.0305      1.00000
    144     -54.0297      1.00000
    145     -54.0258      1.00000
    146     -54.0258      1.00000
    147     -54.0240      1.00000
    148     -54.0237      1.00000
    149     -54.0230      1.00000
    150     -54.0223      1.00000
    151     -54.0172      1.00000
    152     -54.0167      1.00000
    153     -54.0166      1.00000
    154     -54.0161      1.00000
    155     -54.0159      1.00000
    156     -54.0157      1.00000
    157     -54.0144      1.00000
    158     -54.0132      1.00000
    159     -54.0083      1.00000
    160     -54.0078      1.00000
    161     -54.0050      1.00000
    162     -54.0046      1.00000
    163     -54.0018      1.00000
    164     -54.0018      1.00000
    165     -54.0013      1.00000
    166     -54.0013      1.00000
    167     -53.9948      1.00000
    168     -53.9942      1.00000
    169     -53.9926      1.00000
    170     -53.9918      1.00000
    171     -53.9916      1.00000
    172     -53.9906      1.00000
    173     -53.9878      1.00000
    174     -53.9865      1.00000
    175     -53.9863      1.00000
    176     -53.9862      1.00000
    177     -53.9861      1.00000
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   1581       2.0058      1.00000
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   1595       2.1843      1.00000
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   1597       2.1912      1.00000
   1598       2.1935      1.00000
   1599       2.1949      1.00000
   1600       2.2036      1.00000
   1601       4.5028      0.00000
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   1603       4.8662      0.00000
   1604       4.9159      0.00000
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   1622       5.9395      0.00000
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   1625       6.0211      0.00000
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   1627       6.0445      0.00000
   1628       6.0981      0.00000
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   1632       6.3143      0.00000
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   1660       6.8853      0.00000
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   1675       7.0208      0.00000
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   1678       7.1033      0.00000
   1679       7.1180      0.00000
   1680       7.1267      0.00000
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   1713       7.4930      0.00000
   1714       7.4983      0.00000
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   1735       7.6723      0.00000
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   1738       7.6922      0.00000
   1739       7.6992      0.00000
   1740       7.7078      0.00000
   1741       7.7129      0.00000
   1742       7.7275      0.00000
   1743       7.7339      0.00000
   1744       7.7428      0.00000
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   1748       7.7687      0.00000
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   1769       8.1096      0.00000
   1770       8.1163      0.00000
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   1791       8.2830      0.00000
   1792       8.2890      0.00000
   1793       8.2937      0.00000
   1794       8.3071      0.00000
   1795       8.3134      0.00000
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   1797       8.3322      0.00000
   1798       8.3397      0.00000
   1799       8.3451      0.00000
   1800       8.3582      0.00000
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   1803       8.3854      0.00000
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   1820       8.5583      0.00000
   1821       8.5798      0.00000
   1822       8.5912      0.00000
   1823       8.6039      0.00000
   1824       8.6196      0.00000
   1825       8.6309      0.00000
   1826       8.6394      0.00000
   1827       8.6468      0.00000
   1828       8.6520      0.00000
   1829       8.6629      0.00000
   1830       8.6714      0.00000
   1831       8.6912      0.00000
   1832       8.6988      0.00000
   1833       8.7137      0.00000
   1834       8.7182      0.00000
   1835       8.7329      0.00000
   1836       8.7408      0.00000
   1837       8.7507      0.00000
   1838       8.7591      0.00000
   1839       8.7645      0.00000
   1840       8.7787      0.00000
   1841       8.7906      0.00000
   1842       8.8011      0.00000
   1843       8.8110      0.00000
   1844       8.8229      0.00000
   1845       8.8356      0.00000
   1846       8.8410      0.00000
   1847       8.8552      0.00000
   1848       8.8641      0.00000
   1849       8.8752      0.00000
   1850       8.8874      0.00000
   1851       8.8984      0.00000
   1852       8.9111      0.00000
   1853       8.9263      0.00000
   1854       8.9337      0.00000
   1855       8.9454      0.00000
   1856       8.9585      0.00000
   1857       8.9608      0.00000
   1858       8.9715      0.00000
   1859       8.9806      0.00000
   1860       8.9955      0.00000
   1861       9.0049      0.00000
   1862       9.0149      0.00000
   1863       9.0273      0.00000
   1864       9.0327      0.00000
   1865       9.0443      0.00000
   1866       9.0491      0.00000
   1867       9.0594      0.00000
   1868       9.0639      0.00000
   1869       9.0837      0.00000
   1870       9.0855      0.00000
   1871       9.0970      0.00000
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   1873       9.1117      0.00000
   1874       9.1255      0.00000
   1875       9.1342      0.00000
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   1877       9.1543      0.00000
   1878       9.1622      0.00000
   1879       9.1711      0.00000
   1880       9.1840      0.00000
   1881       9.1984      0.00000
   1882       9.2131      0.00000
   1883       9.2262      0.00000
   1884       9.2344      0.00000
   1885       9.2430      0.00000
   1886       9.2570      0.00000
   1887       9.2739      0.00000
   1888       9.2892      0.00000
   1889       9.2993      0.00000
   1890       9.3115      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0500      1.00000
      2     -55.0499      1.00000
      3     -54.1935      1.00000
      4     -54.1930      1.00000
      5     -54.1907      1.00000
      6     -54.1900      1.00000
      7     -54.1749      1.00000
      8     -54.1730      1.00000
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   1735       7.6752      0.00000
   1736       7.6813      0.00000
   1737       7.6838      0.00000
   1738       7.6896      0.00000
   1739       7.7004      0.00000
   1740       7.7040      0.00000
   1741       7.7153      0.00000
   1742       7.7223      0.00000
   1743       7.7316      0.00000
   1744       7.7363      0.00000
   1745       7.7492      0.00000
   1746       7.7513      0.00000
   1747       7.7567      0.00000
   1748       7.7652      0.00000
   1749       7.7872      0.00000
   1750       7.8035      0.00000
   1751       7.8139      0.00000
   1752       7.8230      0.00000
   1753       7.8313      0.00000
   1754       7.8963      0.00000
   1755       7.9493      0.00000
   1756       7.9551      0.00000
   1757       7.9859      0.00000
   1758       7.9964      0.00000
   1759       8.0054      0.00000
   1760       8.0116      0.00000
   1761       8.0277      0.00000
   1762       8.0378      0.00000
   1763       8.0434      0.00000
   1764       8.0609      0.00000
   1765       8.0647      0.00000
   1766       8.0747      0.00000
   1767       8.0832      0.00000
   1768       8.1012      0.00000
   1769       8.1120      0.00000
   1770       8.1209      0.00000
   1771       8.1263      0.00000
   1772       8.1321      0.00000
   1773       8.1427      0.00000
   1774       8.1576      0.00000
   1775       8.1636      0.00000
   1776       8.1759      0.00000
   1777       8.1803      0.00000
   1778       8.1880      0.00000
   1779       8.1930      0.00000
   1780       8.2017      0.00000
   1781       8.2081      0.00000
   1782       8.2109      0.00000
   1783       8.2199      0.00000
   1784       8.2284      0.00000
   1785       8.2383      0.00000
   1786       8.2429      0.00000
   1787       8.2455      0.00000
   1788       8.2596      0.00000
   1789       8.2679      0.00000
   1790       8.2764      0.00000
   1791       8.2822      0.00000
   1792       8.2875      0.00000
   1793       8.2929      0.00000
   1794       8.3036      0.00000
   1795       8.3078      0.00000
   1796       8.3229      0.00000
   1797       8.3244      0.00000
   1798       8.3332      0.00000
   1799       8.3480      0.00000
   1800       8.3539      0.00000
   1801       8.3602      0.00000
   1802       8.3731      0.00000
   1803       8.3746      0.00000
   1804       8.3919      0.00000
   1805       8.3957      0.00000
   1806       8.4107      0.00000
   1807       8.4153      0.00000
   1808       8.4317      0.00000
   1809       8.4359      0.00000
   1810       8.4417      0.00000
   1811       8.4644      0.00000
   1812       8.4718      0.00000
   1813       8.4808      0.00000
   1814       8.4903      0.00000
   1815       8.5070      0.00000
   1816       8.5164      0.00000
   1817       8.5320      0.00000
   1818       8.5427      0.00000
   1819       8.5570      0.00000
   1820       8.5666      0.00000
   1821       8.5869      0.00000
   1822       8.5990      0.00000
   1823       8.6046      0.00000
   1824       8.6239      0.00000
   1825       8.6370      0.00000
   1826       8.6457      0.00000
   1827       8.6532      0.00000
   1828       8.6608      0.00000
   1829       8.6705      0.00000
   1830       8.6826      0.00000
   1831       8.6919      0.00000
   1832       8.7001      0.00000
   1833       8.7135      0.00000
   1834       8.7165      0.00000
   1835       8.7322      0.00000
   1836       8.7381      0.00000
   1837       8.7509      0.00000
   1838       8.7640      0.00000
   1839       8.7763      0.00000
   1840       8.7825      0.00000
   1841       8.7913      0.00000
   1842       8.8080      0.00000
   1843       8.8153      0.00000
   1844       8.8275      0.00000
   1845       8.8354      0.00000
   1846       8.8468      0.00000
   1847       8.8623      0.00000
   1848       8.8738      0.00000
   1849       8.8804      0.00000
   1850       8.8926      0.00000
   1851       8.8973      0.00000
   1852       8.9091      0.00000
   1853       8.9162      0.00000
   1854       8.9274      0.00000
   1855       8.9298      0.00000
   1856       8.9477      0.00000
   1857       8.9585      0.00000
   1858       8.9726      0.00000
   1859       8.9813      0.00000
   1860       8.9910      0.00000
   1861       9.0029      0.00000
   1862       9.0094      0.00000
   1863       9.0251      0.00000
   1864       9.0374      0.00000
   1865       9.0382      0.00000
   1866       9.0502      0.00000
   1867       9.0627      0.00000
   1868       9.0663      0.00000
   1869       9.0761      0.00000
   1870       9.0907      0.00000
   1871       9.1007      0.00000
   1872       9.1177      0.00000
   1873       9.1261      0.00000
   1874       9.1303      0.00000
   1875       9.1405      0.00000
   1876       9.1556      0.00000
   1877       9.1629      0.00000
   1878       9.1738      0.00000
   1879       9.1858      0.00000
   1880       9.1950      0.00000
   1881       9.2026      0.00000
   1882       9.2160      0.00000
   1883       9.2255      0.00000
   1884       9.2387      0.00000
   1885       9.2540      0.00000
   1886       9.2586      0.00000
   1887       9.2706      0.00000
   1888       9.2844      0.00000
   1889       9.3043      0.00000
   1890       9.3297      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9406      1.00000
      2     -54.9403      1.00000
      3     -49.7673      1.00000
      4     -49.7668      1.00000
      5     -49.7610      1.00000
      6     -49.7609      1.00000
      7     -49.7605      1.00000
      8     -49.7590      1.00000
      9     -49.7132      1.00000
     10     -49.7111      1.00000
     11     -49.7076      1.00000
     12     -49.7055      1.00000
     13     -49.6989      1.00000
     14     -49.6982      1.00000
     15     -49.6958      1.00000
     16     -49.6953      1.00000
     17     -49.6838      1.00000
     18     -49.6837      1.00000
     19     -49.6762      1.00000
     20     -49.6756      1.00000
     21     -49.6744      1.00000
     22     -49.6725      1.00000
     23     -49.6619      1.00000
     24     -49.6616      1.00000
     25     -49.6551      1.00000
     26     -49.6547      1.00000
     27     -49.6473      1.00000
     28     -49.6451      1.00000
     29     -49.6388      1.00000
     30     -49.6386      1.00000
     31     -49.6305      1.00000
     32     -49.6303      1.00000
     33     -49.6278      1.00000
     34     -49.6277      1.00000
     35     -49.6272      1.00000
     36     -49.6259      1.00000
     37     -49.6234      1.00000
     38     -49.6233      1.00000
     39     -49.6224      1.00000
     40     -49.6220      1.00000
     41     -49.6211      1.00000
     42     -49.6207      1.00000
     43     -49.6189      1.00000
     44     -49.6188      1.00000
     45     -49.6188      1.00000
     46     -49.6181      1.00000
     47     -49.6163      1.00000
     48     -49.6155      1.00000
     49     -49.6100      1.00000
     50     -49.6096      1.00000
     51     -49.6095      1.00000
     52     -49.6094      1.00000
     53     -49.6069      1.00000
     54     -49.6060      1.00000
     55     -49.6054      1.00000
     56     -49.6054      1.00000
     57     -49.6042      1.00000
     58     -49.6034      1.00000
     59     -49.6018      1.00000
     60     -49.6016      1.00000
     61     -49.6013      1.00000
     62     -49.6005      1.00000
     63     -49.5990      1.00000
     64     -49.5986      1.00000
     65     -49.5985      1.00000
     66     -49.5984      1.00000
     67     -49.5958      1.00000
     68     -49.5955      1.00000
     69     -49.5942      1.00000
     70     -49.5937      1.00000
     71     -49.5875      1.00000
     72     -49.5869      1.00000
     73     -49.5866      1.00000
     74     -49.5849      1.00000
     75     -49.5849      1.00000
     76     -49.5847      1.00000
     77     -49.5846      1.00000
     78     -49.5845      1.00000
     79     -49.5843      1.00000
     80     -49.5832      1.00000
     81     -49.5824      1.00000
     82     -49.5824      1.00000
     83     -49.5823      1.00000
     84     -49.5821      1.00000
     85     -49.5805      1.00000
     86     -49.5805      1.00000
     87     -49.5798      1.00000
     88     -49.5789      1.00000
     89     -49.5779      1.00000
     90     -49.5778      1.00000
     91     -49.5777      1.00000
     92     -49.5775      1.00000
     93     -49.5767      1.00000
     94     -49.5767      1.00000
     95     -49.5763      1.00000
     96     -49.5759      1.00000
     97     -49.5759      1.00000
     98     -49.5757      1.00000
     99     -49.5753      1.00000
    100     -49.5751      1.00000
    101     -49.5737      1.00000
    102     -49.5735      1.00000
    103     -49.5733      1.00000
    104     -49.5724      1.00000
    105     -49.5722      1.00000
    106     -49.5716      1.00000
    107     -49.5702      1.00000
    108     -49.5699      1.00000
    109     -49.5670      1.00000
    110     -49.5670      1.00000
    111     -49.5641      1.00000
    112     -49.5629      1.00000
    113     -49.5628      1.00000
    114     -49.5626      1.00000
    115     -49.5621      1.00000
    116     -49.5616      1.00000
    117     -49.5611      1.00000
    118     -49.5608      1.00000
    119     -49.5585      1.00000
    120     -49.5581      1.00000
    121     -49.5573      1.00000
    122     -49.5573      1.00000
    123     -49.5565      1.00000
    124     -49.5563      1.00000
    125     -49.5561      1.00000
    126     -49.5560      1.00000
    127     -49.5541      1.00000
    128     -49.5540      1.00000
    129     -49.5527      1.00000
    130     -49.5526      1.00000
    131     -49.5513      1.00000
    132     -49.5508      1.00000
    133     -49.5501      1.00000
    134     -49.5498      1.00000
    135     -49.5489      1.00000
    136     -49.5489      1.00000
    137     -49.5483      1.00000
    138     -49.5474      1.00000
    139     -49.5474      1.00000
    140     -49.5465      1.00000
    141     -49.5457      1.00000
    142     -49.5450      1.00000
    143     -49.5449      1.00000
    144     -49.5444      1.00000
    145     -49.5442      1.00000
    146     -49.5442      1.00000
    147     -49.5407      1.00000
    148     -49.5394      1.00000
    149     -49.5393      1.00000
    150     -49.5390      1.00000
    151     -49.5370      1.00000
    152     -49.5369      1.00000
    153     -49.5367      1.00000
    154     -49.5364      1.00000
    155     -49.5320      1.00000
    156     -49.5320      1.00000
    157     -49.5319      1.00000
    158     -49.5310      1.00000
    159     -49.5301      1.00000
    160     -49.5298      1.00000
    161     -49.5292      1.00000
    162     -49.5289      1.00000
    163     -49.5273      1.00000
    164     -49.5272      1.00000
    165     -49.5264      1.00000
    166     -49.5262      1.00000
    167     -49.5259      1.00000
    168     -49.5254      1.00000
    169     -49.5228      1.00000
    170     -49.5223      1.00000
    171     -49.5220      1.00000
    172     -49.5218      1.00000
    173     -49.5181      1.00000
    174     -49.5180      1.00000
    175     -49.5175      1.00000
    176     -49.5171      1.00000
    177     -49.5169      1.00000
    178     -49.5164      1.00000
    179     -49.5135      1.00000
    180     -49.5135      1.00000
    181     -49.5120      1.00000
    182     -49.5110      1.00000
    183     -49.4977      1.00000
    184     -49.4964      1.00000
    185     -49.4916      1.00000
    186     -49.4889      1.00000
    187     -49.4872      1.00000
    188     -49.4864      1.00000
    189     -49.4863      1.00000
    190     -49.4853      1.00000
    191     -49.4823      1.00000
    192     -49.4796      1.00000
    193     -49.4245      1.00000
    194     -49.4223      1.00000
    195     -38.6806      1.00000
    196     -38.6791      1.00000
    197     -38.6743      1.00000
    198     -38.6726      1.00000
    199     -38.6416      1.00000
    200     -38.6353      1.00000
    201     -38.6331      1.00000
    202     -38.6269      1.00000
    203     -38.6259      1.00000
    204     -38.6252      1.00000
    205     -38.6200      1.00000
    206     -38.6192      1.00000
    207     -38.6152      1.00000
    208     -38.6135      1.00000
    209     -38.5922      1.00000
    210     -38.5921      1.00000
    211     -38.5850      1.00000
    212     -38.5849      1.00000
    213     -38.5678      1.00000
    214     -38.5616      1.00000
    215     -38.5529      1.00000
    216     -38.5521      1.00000
    217     -38.5196      1.00000
    218     -38.5195      1.00000
    219     -37.2240      1.00000
    220     -37.2217      1.00000
    221     -37.1901      1.00000
    222     -37.1850      1.00000
    223     -37.1759      1.00000
    224     -37.1755      1.00000
    225     -37.1529      1.00000
    226     -37.1492      1.00000
    227     -37.0869      1.00000
    228     -37.0868      1.00000
    229     -37.0603      1.00000
    230     -37.0598      1.00000
    231     -37.0487      1.00000
    232     -37.0483      1.00000
    233     -37.0478      1.00000
    234     -37.0461      1.00000
    235     -37.0100      1.00000
    236     -37.0095      1.00000
    237     -37.0076      1.00000
    238     -37.0072      1.00000
    239     -36.9995      1.00000
    240     -36.9986      1.00000
    241     -36.9985      1.00000
    242     -36.9979      1.00000
    243     -36.9766      1.00000
    244     -36.9760      1.00000
    245     -36.8685      1.00000
    246     -36.8650      1.00000
    247     -36.8427      1.00000
    248     -36.8424      1.00000
    249     -36.8385      1.00000
    250     -36.8350      1.00000
    251     -36.8347      1.00000
    252     -36.8304      1.00000
    253     -36.8304      1.00000
    254     -36.8299      1.00000
    255     -36.8049      1.00000
    256     -36.8036      1.00000
    257     -36.7956      1.00000
    258     -36.7943      1.00000
    259     -36.7941      1.00000
    260     -36.7935      1.00000
    261     -36.7935      1.00000
    262     -36.7926      1.00000
    263     -36.7875      1.00000
    264     -36.7869      1.00000
    265     -36.7529      1.00000
    266     -36.7518      1.00000
    267     -36.7513      1.00000
    268     -36.7507      1.00000
    269     -36.7462      1.00000
    270     -36.7433      1.00000
    271     -36.7262      1.00000
    272     -36.7252      1.00000
    273     -36.7066      1.00000
    274     -36.7059      1.00000
    275     -31.3213      1.00000
    276     -31.3211      1.00000
    277     -31.3182      1.00000
    278     -31.3181      1.00000
    279     -31.2987      1.00000
    280     -31.2983      1.00000
    281     -18.5084      1.00000
    282     -18.5066      1.00000
    283     -18.4618      1.00000
    284     -18.4595      1.00000
    285     -18.4474      1.00000
    286     -18.4452      1.00000
    287     -18.4258      1.00000
    288     -18.4237      1.00000
    289     -18.4133      1.00000
    290     -18.4114      1.00000
    291     -18.4027      1.00000
    292     -18.4006      1.00000
    293     -18.3891      1.00000
    294     -18.3874      1.00000
    295     -18.3793      1.00000
    296     -18.3788      1.00000
    297     -18.3601      1.00000
    298     -18.3572      1.00000
    299     -18.3365      1.00000
    300     -18.3361      1.00000
    301     -18.3311      1.00000
    302     -18.3301      1.00000
    303     -18.3188      1.00000
    304     -18.3177      1.00000
    305     -18.3126      1.00000
    306     -18.3108      1.00000
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    310     -18.3019      1.00000
    311     -18.2935      1.00000
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    315     -18.2824      1.00000
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    319     -18.2625      1.00000
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   1575       4.6995      0.00000
   1576       4.7032      0.00000
   1577       4.7153      0.00000
   1578       4.7291      0.00000
   1579       4.7318      0.00000
   1580       4.7475      0.00000
   1581       4.7478      0.00000
   1582       4.7617      0.00000
   1583       4.7643      0.00000
   1584       4.7667      0.00000
   1585       4.8399      0.00000
   1586       4.8416      0.00000
   1587       4.8583      0.00000
   1588       4.8656      0.00000
   1589       4.8839      0.00000
   1590       4.8855      0.00000
   1591       4.9037      0.00000
   1592       4.9126      0.00000
   1593       4.9223      0.00000
   1594       4.9447      0.00000
   1595       4.9599      0.00000
   1596       4.9635      0.00000
   1597       4.9698      0.00000
   1598       4.9743      0.00000
   1599       4.9814      0.00000
   1600       4.9881      0.00000
   1601       5.0237      0.00000
   1602       5.2016      0.00000
   1603       5.2297      0.00000
   1604       5.2341      0.00000
   1605       5.2466      0.00000
   1606       5.2794      0.00000
   1607       5.2898      0.00000
   1608       5.3044      0.00000
   1609       5.6038      0.00000
   1610       5.6196      0.00000
   1611       5.6292      0.00000
   1612       5.8720      0.00000
   1613       5.9022      0.00000
   1614       5.9089      0.00000
   1615       5.9308      0.00000
   1616       6.0004      0.00000
   1617       6.0111      0.00000
   1618       6.0254      0.00000
   1619       6.0960      0.00000
   1620       6.1697      0.00000
   1621       6.1879      0.00000
   1622       6.2175      0.00000
   1623       6.2452      0.00000
   1624       6.2620      0.00000
   1625       6.2627      0.00000
   1626       6.3414      0.00000
   1627       6.3506      0.00000
   1628       6.4474      0.00000
   1629       6.4699      0.00000
   1630       6.5540      0.00000
   1631       6.5762      0.00000
   1632       6.5819      0.00000
   1633       6.5908      0.00000
   1634       6.6005      0.00000
   1635       6.6120      0.00000
   1636       6.6259      0.00000
   1637       6.6380      0.00000
   1638       6.6489      0.00000
   1639       6.6551      0.00000
   1640       6.7007      0.00000
   1641       6.7786      0.00000
   1642       6.7915      0.00000
   1643       6.8043      0.00000
   1644       6.8098      0.00000
   1645       6.8273      0.00000
   1646       6.8330      0.00000
   1647       6.8511      0.00000
   1648       6.8761      0.00000
   1649       6.8923      0.00000
   1650       6.9030      0.00000
   1651       6.9171      0.00000
   1652       6.9340      0.00000
   1653       6.9413      0.00000
   1654       6.9518      0.00000
   1655       6.9560      0.00000
   1656       6.9615      0.00000
   1657       6.9704      0.00000
   1658       6.9961      0.00000
   1659       7.0272      0.00000
   1660       7.0436      0.00000
   1661       7.0445      0.00000
   1662       7.0507      0.00000
   1663       7.0554      0.00000
   1664       7.0590      0.00000
   1665       7.0737      0.00000
   1666       7.0761      0.00000
   1667       7.0864      0.00000
   1668       7.1031      0.00000
   1669       7.1101      0.00000
   1670       7.1179      0.00000
   1671       7.1199      0.00000
   1672       7.1273      0.00000
   1673       7.1300      0.00000
   1674       7.1473      0.00000
   1675       7.2284      0.00000
   1676       7.2454      0.00000
   1677       7.2566      0.00000
   1678       7.2606      0.00000
   1679       7.2718      0.00000
   1680       7.2787      0.00000
   1681       7.2836      0.00000
   1682       7.2924      0.00000
   1683       7.2951      0.00000
   1684       7.2993      0.00000
   1685       7.3088      0.00000
   1686       7.3172      0.00000
   1687       7.3191      0.00000
   1688       7.3269      0.00000
   1689       7.3310      0.00000
   1690       7.3477      0.00000
   1691       7.3492      0.00000
   1692       7.3566      0.00000
   1693       7.3730      0.00000
   1694       7.3796      0.00000
   1695       7.3855      0.00000
   1696       7.3914      0.00000
   1697       7.3927      0.00000
   1698       7.3935      0.00000
   1699       7.3992      0.00000
   1700       7.4074      0.00000
   1701       7.4156      0.00000
   1702       7.4219      0.00000
   1703       7.4275      0.00000
   1704       7.4349      0.00000
   1705       7.4417      0.00000
   1706       7.4506      0.00000
   1707       7.6222      0.00000
   1708       7.6272      0.00000
   1709       7.6372      0.00000
   1710       7.6514      0.00000
   1711       7.6596      0.00000
   1712       7.6763      0.00000
   1713       7.6814      0.00000
   1714       7.6938      0.00000
   1715       7.7030      0.00000
   1716       7.7076      0.00000
   1717       7.7088      0.00000
   1718       7.7197      0.00000
   1719       7.7281      0.00000
   1720       7.7352      0.00000
   1721       7.7585      0.00000
   1722       7.7640      0.00000
   1723       7.7715      0.00000
   1724       7.7843      0.00000
   1725       7.7859      0.00000
   1726       7.7936      0.00000
   1727       7.8000      0.00000
   1728       7.8045      0.00000
   1729       7.8132      0.00000
   1730       7.8167      0.00000
   1731       7.8227      0.00000
   1732       7.8334      0.00000
   1733       7.8372      0.00000
   1734       7.8458      0.00000
   1735       7.8502      0.00000
   1736       7.8601      0.00000
   1737       7.8656      0.00000
   1738       7.8689      0.00000
   1739       7.8766      0.00000
   1740       7.8817      0.00000
   1741       7.8940      0.00000
   1742       7.9027      0.00000
   1743       7.9125      0.00000
   1744       7.9179      0.00000
   1745       7.9284      0.00000
   1746       7.9415      0.00000
   1747       7.9483      0.00000
   1748       7.9578      0.00000
   1749       7.9709      0.00000
   1750       7.9849      0.00000
   1751       7.9899      0.00000
   1752       8.0139      0.00000
   1753       8.0453      0.00000
   1754       8.0490      0.00000
   1755       8.1396      0.00000
   1756       8.1496      0.00000
   1757       8.1568      0.00000
   1758       8.1632      0.00000
   1759       8.1787      0.00000
   1760       8.2033      0.00000
   1761       8.2142      0.00000
   1762       8.2239      0.00000
   1763       8.2309      0.00000
   1764       8.2411      0.00000
   1765       8.2494      0.00000
   1766       8.2630      0.00000
   1767       8.2638      0.00000
   1768       8.2758      0.00000
   1769       8.2802      0.00000
   1770       8.2915      0.00000
   1771       8.3031      0.00000
   1772       8.3126      0.00000
   1773       8.3305      0.00000
   1774       8.3392      0.00000
   1775       8.3455      0.00000
   1776       8.3540      0.00000
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   1779       8.3815      0.00000
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   1787       8.4564      0.00000
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   1790       8.4817      0.00000
   1791       8.4878      0.00000
   1792       8.4970      0.00000
   1793       8.5069      0.00000
   1794       8.5127      0.00000
   1795       8.5175      0.00000
   1796       8.5276      0.00000
   1797       8.5427      0.00000
   1798       8.5451      0.00000
   1799       8.5537      0.00000
   1800       8.5588      0.00000
   1801       8.5687      0.00000
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   1814       8.6827      0.00000
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   1818       8.7254      0.00000
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   1820       8.7471      0.00000
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   1822       8.7625      0.00000
   1823       8.7712      0.00000
   1824       8.7837      0.00000
   1825       8.7884      0.00000
   1826       8.7901      0.00000
   1827       8.8194      0.00000
   1828       8.8197      0.00000
   1829       8.8357      0.00000
   1830       8.8490      0.00000
   1831       8.8555      0.00000
   1832       8.8586      0.00000
   1833       8.8744      0.00000
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   1835       8.8971      0.00000
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   1846       9.0063      0.00000
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   1848       9.0263      0.00000
   1849       9.0373      0.00000
   1850       9.0471      0.00000
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   1890       9.4457      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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      2     -54.9403      1.00000
      3     -49.7673      1.00000
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     10     -49.7111      1.00000
     11     -49.7076      1.00000
     12     -49.7055      1.00000
     13     -49.6989      1.00000
     14     -49.6982      1.00000
     15     -49.6958      1.00000
     16     -49.6953      1.00000
     17     -49.6838      1.00000
     18     -49.6837      1.00000
     19     -49.6762      1.00000
     20     -49.6755      1.00000
     21     -49.6744      1.00000
     22     -49.6725      1.00000
     23     -49.6619      1.00000
     24     -49.6616      1.00000
     25     -49.6551      1.00000
     26     -49.6547      1.00000
     27     -49.6472      1.00000
     28     -49.6451      1.00000
     29     -49.6388      1.00000
     30     -49.6386      1.00000
     31     -49.6305      1.00000
     32     -49.6303      1.00000
     33     -49.6278      1.00000
     34     -49.6277      1.00000
     35     -49.6272      1.00000
     36     -49.6259      1.00000
     37     -49.6234      1.00000
     38     -49.6233      1.00000
     39     -49.6224      1.00000
     40     -49.6220      1.00000
     41     -49.6211      1.00000
     42     -49.6207      1.00000
     43     -49.6189      1.00000
     44     -49.6188      1.00000
     45     -49.6188      1.00000
     46     -49.6181      1.00000
     47     -49.6163      1.00000
     48     -49.6155      1.00000
     49     -49.6100      1.00000
     50     -49.6096      1.00000
     51     -49.6095      1.00000
     52     -49.6094      1.00000
     53     -49.6069      1.00000
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     57     -49.6042      1.00000
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     59     -49.6018      1.00000
     60     -49.6016      1.00000
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     63     -49.5990      1.00000
     64     -49.5986      1.00000
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     66     -49.5984      1.00000
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     70     -49.5937      1.00000
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     76     -49.5847      1.00000
     77     -49.5846      1.00000
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     80     -49.5832      1.00000
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     85     -49.5805      1.00000
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     87     -49.5798      1.00000
     88     -49.5789      1.00000
     89     -49.5779      1.00000
     90     -49.5778      1.00000
     91     -49.5777      1.00000
     92     -49.5775      1.00000
     93     -49.5767      1.00000
     94     -49.5767      1.00000
     95     -49.5763      1.00000
     96     -49.5759      1.00000
     97     -49.5759      1.00000
     98     -49.5757      1.00000
     99     -49.5753      1.00000
    100     -49.5751      1.00000
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    106     -49.5716      1.00000
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    110     -49.5670      1.00000
    111     -49.5641      1.00000
    112     -49.5629      1.00000
    113     -49.5628      1.00000
    114     -49.5626      1.00000
    115     -49.5621      1.00000
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    135     -49.5489      1.00000
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    150     -49.5390      1.00000
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    170     -49.5223      1.00000
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    182     -49.5110      1.00000
    183     -49.4977      1.00000
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    185     -49.4916      1.00000
    186     -49.4889      1.00000
    187     -49.4872      1.00000
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    189     -49.4863      1.00000
    190     -49.4853      1.00000
    191     -49.4823      1.00000
    192     -49.4796      1.00000
    193     -49.4245      1.00000
    194     -49.4223      1.00000
    195     -38.6806      1.00000
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    199     -38.6416      1.00000
    200     -38.6353      1.00000
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    203     -38.6259      1.00000
    204     -38.6252      1.00000
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    207     -38.6152      1.00000
    208     -38.6135      1.00000
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    211     -38.5850      1.00000
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    215     -38.5529      1.00000
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    217     -38.5196      1.00000
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    219     -37.2240      1.00000
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    222     -37.1850      1.00000
    223     -37.1759      1.00000
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    239     -36.9995      1.00000
    240     -36.9986      1.00000
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   1416       3.6783      0.00000
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   1428       3.7643      0.00000
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   1430       3.7737      0.00000
   1431       3.7801      0.00000
   1432       3.7915      0.00000
   1433       3.7927      0.00000
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   1435       3.8087      0.00000
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   1503       4.1967      0.00000
   1504       4.1984      0.00000
   1505       4.2007      0.00000
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   1507       4.2108      0.00000
   1508       4.2168      0.00000
   1509       4.2254      0.00000
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   1568       4.6376      0.00000
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   1570       4.6579      0.00000
   1571       4.6708      0.00000
   1572       4.6749      0.00000
   1573       4.6769      0.00000
   1574       4.6946      0.00000
   1575       4.6971      0.00000
   1576       4.7021      0.00000
   1577       4.7172      0.00000
   1578       4.7246      0.00000
   1579       4.7291      0.00000
   1580       4.7342      0.00000
   1581       4.7532      0.00000
   1582       4.7634      0.00000
   1583       4.7636      0.00000
   1584       4.7733      0.00000
   1585       4.8102      0.00000
   1586       4.8513      0.00000
   1587       4.8650      0.00000
   1588       4.8710      0.00000
   1589       4.8882      0.00000
   1590       4.9037      0.00000
   1591       4.9061      0.00000
   1592       4.9119      0.00000
   1593       4.9382      0.00000
   1594       4.9504      0.00000
   1595       4.9550      0.00000
   1596       4.9608      0.00000
   1597       4.9643      0.00000
   1598       4.9746      0.00000
   1599       4.9901      0.00000
   1600       5.0081      0.00000
   1601       5.0180      0.00000
   1602       5.2038      0.00000
   1603       5.2241      0.00000
   1604       5.2422      0.00000
   1605       5.2453      0.00000
   1606       5.2843      0.00000
   1607       5.2951      0.00000
   1608       5.3108      0.00000
   1609       5.5917      0.00000
   1610       5.5964      0.00000
   1611       5.6497      0.00000
   1612       5.8547      0.00000
   1613       5.8642      0.00000
   1614       5.8833      0.00000
   1615       5.8939      0.00000
   1616       5.9823      0.00000
   1617       6.0621      0.00000
   1618       6.0790      0.00000
   1619       6.1565      0.00000
   1620       6.1735      0.00000
   1621       6.1930      0.00000
   1622       6.2267      0.00000
   1623       6.2371      0.00000
   1624       6.3010      0.00000
   1625       6.3238      0.00000
   1626       6.3516      0.00000
   1627       6.3618      0.00000
   1628       6.4199      0.00000
   1629       6.4547      0.00000
   1630       6.5256      0.00000
   1631       6.5487      0.00000
   1632       6.5780      0.00000
   1633       6.5823      0.00000
   1634       6.5945      0.00000
   1635       6.6008      0.00000
   1636       6.6067      0.00000
   1637       6.6349      0.00000
   1638       6.6431      0.00000
   1639       6.6640      0.00000
   1640       6.7025      0.00000
   1641       6.7395      0.00000
   1642       6.7431      0.00000
   1643       6.8149      0.00000
   1644       6.8187      0.00000
   1645       6.8432      0.00000
   1646       6.8460      0.00000
   1647       6.8550      0.00000
   1648       6.8632      0.00000
   1649       6.8756      0.00000
   1650       6.8993      0.00000
   1651       6.9094      0.00000
   1652       6.9254      0.00000
   1653       6.9513      0.00000
   1654       6.9686      0.00000
   1655       6.9806      0.00000
   1656       6.9914      0.00000
   1657       7.0068      0.00000
   1658       7.0159      0.00000
   1659       7.0255      0.00000
   1660       7.0360      0.00000
   1661       7.0425      0.00000
   1662       7.0471      0.00000
   1663       7.0591      0.00000
   1664       7.0616      0.00000
   1665       7.0664      0.00000
   1666       7.0778      0.00000
   1667       7.0835      0.00000
   1668       7.0931      0.00000
   1669       7.0945      0.00000
   1670       7.1066      0.00000
   1671       7.1118      0.00000
   1672       7.1239      0.00000
   1673       7.1361      0.00000
   1674       7.1524      0.00000
   1675       7.2124      0.00000
   1676       7.2500      0.00000
   1677       7.2568      0.00000
   1678       7.2647      0.00000
   1679       7.2684      0.00000
   1680       7.2816      0.00000
   1681       7.2879      0.00000
   1682       7.2917      0.00000
   1683       7.2934      0.00000
   1684       7.2985      0.00000
   1685       7.3089      0.00000
   1686       7.3203      0.00000
   1687       7.3240      0.00000
   1688       7.3285      0.00000
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   1698       7.4000      0.00000
   1699       7.4021      0.00000
   1700       7.4090      0.00000
   1701       7.4177      0.00000
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   1711       7.6605      0.00000
   1712       7.6723      0.00000
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   1714       7.6990      0.00000
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   1735       7.8541      0.00000
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   1889       9.4278      0.00000
   1890       9.4559      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9406      1.00000
      2     -54.9403      1.00000
      3     -49.7673      1.00000
      4     -49.7668      1.00000
      5     -49.7610      1.00000
      6     -49.7609      1.00000
      7     -49.7605      1.00000
      8     -49.7590      1.00000
      9     -49.7132      1.00000
     10     -49.7111      1.00000
     11     -49.7076      1.00000
     12     -49.7055      1.00000
     13     -49.6989      1.00000
     14     -49.6982      1.00000
     15     -49.6958      1.00000
     16     -49.6953      1.00000
     17     -49.6838      1.00000
     18     -49.6837      1.00000
     19     -49.6762      1.00000
     20     -49.6755      1.00000
     21     -49.6744      1.00000
     22     -49.6725      1.00000
     23     -49.6619      1.00000
     24     -49.6616      1.00000
     25     -49.6551      1.00000
     26     -49.6547      1.00000
     27     -49.6473      1.00000
     28     -49.6451      1.00000
     29     -49.6388      1.00000
     30     -49.6386      1.00000
     31     -49.6305      1.00000
     32     -49.6303      1.00000
     33     -49.6278      1.00000
     34     -49.6277      1.00000
     35     -49.6272      1.00000
     36     -49.6259      1.00000
     37     -49.6234      1.00000
     38     -49.6233      1.00000
     39     -49.6224      1.00000
     40     -49.6220      1.00000
     41     -49.6211      1.00000
     42     -49.6207      1.00000
     43     -49.6189      1.00000
     44     -49.6188      1.00000
     45     -49.6188      1.00000
     46     -49.6181      1.00000
     47     -49.6163      1.00000
     48     -49.6155      1.00000
     49     -49.6100      1.00000
     50     -49.6096      1.00000
     51     -49.6095      1.00000
     52     -49.6094      1.00000
     53     -49.6069      1.00000
     54     -49.6060      1.00000
     55     -49.6054      1.00000
     56     -49.6054      1.00000
     57     -49.6042      1.00000
     58     -49.6034      1.00000
     59     -49.6018      1.00000
     60     -49.6016      1.00000
     61     -49.6013      1.00000
     62     -49.6005      1.00000
     63     -49.5990      1.00000
     64     -49.5986      1.00000
     65     -49.5985      1.00000
     66     -49.5984      1.00000
     67     -49.5958      1.00000
     68     -49.5955      1.00000
     69     -49.5942      1.00000
     70     -49.5937      1.00000
     71     -49.5875      1.00000
     72     -49.5869      1.00000
     73     -49.5866      1.00000
     74     -49.5849      1.00000
     75     -49.5849      1.00000
     76     -49.5847      1.00000
     77     -49.5846      1.00000
     78     -49.5845      1.00000
     79     -49.5843      1.00000
     80     -49.5832      1.00000
     81     -49.5824      1.00000
     82     -49.5824      1.00000
     83     -49.5823      1.00000
     84     -49.5821      1.00000
     85     -49.5805      1.00000
     86     -49.5805      1.00000
     87     -49.5798      1.00000
     88     -49.5789      1.00000
     89     -49.5779      1.00000
     90     -49.5778      1.00000
     91     -49.5777      1.00000
     92     -49.5775      1.00000
     93     -49.5767      1.00000
     94     -49.5767      1.00000
     95     -49.5763      1.00000
     96     -49.5759      1.00000
     97     -49.5759      1.00000
     98     -49.5757      1.00000
     99     -49.5753      1.00000
    100     -49.5751      1.00000
    101     -49.5737      1.00000
    102     -49.5735      1.00000
    103     -49.5733      1.00000
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   1679       7.2715      0.00000
   1680       7.2772      0.00000
   1681       7.2810      0.00000
   1682       7.2866      0.00000
   1683       7.2943      0.00000
   1684       7.2998      0.00000
   1685       7.3033      0.00000
   1686       7.3139      0.00000
   1687       7.3255      0.00000
   1688       7.3298      0.00000
   1689       7.3332      0.00000
   1690       7.3499      0.00000
   1691       7.3537      0.00000
   1692       7.3613      0.00000
   1693       7.3705      0.00000
   1694       7.3784      0.00000
   1695       7.3843      0.00000
   1696       7.3879      0.00000
   1697       7.3929      0.00000
   1698       7.3975      0.00000
   1699       7.4060      0.00000
   1700       7.4092      0.00000
   1701       7.4128      0.00000
   1702       7.4206      0.00000
   1703       7.4254      0.00000
   1704       7.4300      0.00000
   1705       7.4478      0.00000
   1706       7.4554      0.00000
   1707       7.6127      0.00000
   1708       7.6200      0.00000
   1709       7.6427      0.00000
   1710       7.6495      0.00000
   1711       7.6640      0.00000
   1712       7.6781      0.00000
   1713       7.6889      0.00000
   1714       7.6968      0.00000
   1715       7.7099      0.00000
   1716       7.7112      0.00000
   1717       7.7163      0.00000
   1718       7.7216      0.00000
   1719       7.7309      0.00000
   1720       7.7406      0.00000
   1721       7.7538      0.00000
   1722       7.7584      0.00000
   1723       7.7633      0.00000
   1724       7.7846      0.00000
   1725       7.7859      0.00000
   1726       7.7917      0.00000
   1727       7.8071      0.00000
   1728       7.8162      0.00000
   1729       7.8232      0.00000
   1730       7.8237      0.00000
   1731       7.8290      0.00000
   1732       7.8361      0.00000
   1733       7.8403      0.00000
   1734       7.8447      0.00000
   1735       7.8537      0.00000
   1736       7.8596      0.00000
   1737       7.8649      0.00000
   1738       7.8724      0.00000
   1739       7.8813      0.00000
   1740       7.8839      0.00000
   1741       7.8933      0.00000
   1742       7.9011      0.00000
   1743       7.9129      0.00000
   1744       7.9168      0.00000
   1745       7.9244      0.00000
   1746       7.9280      0.00000
   1747       7.9339      0.00000
   1748       7.9452      0.00000
   1749       7.9494      0.00000
   1750       7.9663      0.00000
   1751       7.9835      0.00000
   1752       7.9980      0.00000
   1753       8.0090      0.00000
   1754       8.0348      0.00000
   1755       8.1032      0.00000
   1756       8.1501      0.00000
   1757       8.1721      0.00000
   1758       8.1776      0.00000
   1759       8.1932      0.00000
   1760       8.1953      0.00000
   1761       8.2143      0.00000
   1762       8.2324      0.00000
   1763       8.2399      0.00000
   1764       8.2525      0.00000
   1765       8.2595      0.00000
   1766       8.2739      0.00000
   1767       8.2798      0.00000
   1768       8.2933      0.00000
   1769       8.3051      0.00000
   1770       8.3107      0.00000
   1771       8.3196      0.00000
   1772       8.3300      0.00000
   1773       8.3335      0.00000
   1774       8.3488      0.00000
   1775       8.3547      0.00000
   1776       8.3642      0.00000
   1777       8.3711      0.00000
   1778       8.3774      0.00000
   1779       8.3871      0.00000
   1780       8.3957      0.00000
   1781       8.4036      0.00000
   1782       8.4095      0.00000
   1783       8.4267      0.00000
   1784       8.4312      0.00000
   1785       8.4371      0.00000
   1786       8.4458      0.00000
   1787       8.4519      0.00000
   1788       8.4618      0.00000
   1789       8.4663      0.00000
   1790       8.4758      0.00000
   1791       8.4871      0.00000
   1792       8.4919      0.00000
   1793       8.4981      0.00000
   1794       8.5076      0.00000
   1795       8.5139      0.00000
   1796       8.5181      0.00000
   1797       8.5285      0.00000
   1798       8.5359      0.00000
   1799       8.5496      0.00000
   1800       8.5515      0.00000
   1801       8.5585      0.00000
   1802       8.5643      0.00000
   1803       8.5733      0.00000
   1804       8.5800      0.00000
   1805       8.5948      0.00000
   1806       8.6017      0.00000
   1807       8.6202      0.00000
   1808       8.6273      0.00000
   1809       8.6305      0.00000
   1810       8.6484      0.00000
   1811       8.6561      0.00000
   1812       8.6649      0.00000
   1813       8.6742      0.00000
   1814       8.6860      0.00000
   1815       8.7013      0.00000
   1816       8.7160      0.00000
   1817       8.7197      0.00000
   1818       8.7280      0.00000
   1819       8.7391      0.00000
   1820       8.7477      0.00000
   1821       8.7621      0.00000
   1822       8.7743      0.00000
   1823       8.7825      0.00000
   1824       8.7884      0.00000
   1825       8.7969      0.00000
   1826       8.8052      0.00000
   1827       8.8151      0.00000
   1828       8.8232      0.00000
   1829       8.8317      0.00000
   1830       8.8405      0.00000
   1831       8.8508      0.00000
   1832       8.8636      0.00000
   1833       8.8839      0.00000
   1834       8.8873      0.00000
   1835       8.9049      0.00000
   1836       8.9227      0.00000
   1837       8.9249      0.00000
   1838       8.9322      0.00000
   1839       8.9379      0.00000
   1840       8.9492      0.00000
   1841       8.9596      0.00000
   1842       8.9703      0.00000
   1843       8.9744      0.00000
   1844       8.9854      0.00000
   1845       9.0006      0.00000
   1846       9.0047      0.00000
   1847       9.0150      0.00000
   1848       9.0362      0.00000
   1849       9.0422      0.00000
   1850       9.0536      0.00000
   1851       9.0650      0.00000
   1852       9.0711      0.00000
   1853       9.0790      0.00000
   1854       9.0865      0.00000
   1855       9.0919      0.00000
   1856       9.1030      0.00000
   1857       9.1082      0.00000
   1858       9.1175      0.00000
   1859       9.1321      0.00000
   1860       9.1355      0.00000
   1861       9.1466      0.00000
   1862       9.1605      0.00000
   1863       9.1678      0.00000
   1864       9.1807      0.00000
   1865       9.1854      0.00000
   1866       9.2000      0.00000
   1867       9.2030      0.00000
   1868       9.2084      0.00000
   1869       9.2138      0.00000
   1870       9.2213      0.00000
   1871       9.2391      0.00000
   1872       9.2433      0.00000
   1873       9.2515      0.00000
   1874       9.2572      0.00000
   1875       9.2683      0.00000
   1876       9.2810      0.00000
   1877       9.2870      0.00000
   1878       9.3025      0.00000
   1879       9.3086      0.00000
   1880       9.3238      0.00000
   1881       9.3259      0.00000
   1882       9.3429      0.00000
   1883       9.3541      0.00000
   1884       9.3660      0.00000
   1885       9.3752      0.00000
   1886       9.3765      0.00000
   1887       9.3987      0.00000
   1888       9.4132      0.00000
   1889       9.4246      0.00000
   1890       9.4419      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.779   0.013   0.010   6.332  -0.005  -0.004   0.001  -0.003
  0.013 -49.779   0.012  -0.005   6.332  -0.005  -0.007   0.019
  0.010   0.012 -49.779  -0.004  -0.005   6.333  -0.006   0.016
  6.332  -0.005  -0.004   4.600   0.001   0.001  -0.000   0.000
 -0.005   6.332  -0.005   0.001   4.600   0.001   0.000  -0.000
 -0.004  -0.005   6.333   0.001   0.001   4.600   0.000  -0.000
  0.001  -0.007  -0.006  -0.000   0.000   0.000   2.988 -10.951
 -0.003   0.019   0.016   0.000  -0.000  -0.000 -10.951  45.559
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.773   0.013   0.010   6.331  -0.005  -0.004   0.001  -0.002
  0.013 -49.773   0.011  -0.005   6.330  -0.005  -0.008   0.020
  0.010   0.011 -49.773  -0.004  -0.005   6.331  -0.007   0.017
  6.331  -0.005  -0.004   4.603   0.001   0.001  -0.000   0.000
 -0.005   6.330  -0.005   0.001   4.604   0.001   0.000  -0.000
 -0.004  -0.005   6.331   0.001   0.001   4.603   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.017   0.000  -0.000  -0.000 -10.952  45.559
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.000   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.005   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.005   0.062   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.062   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.000  -0.003   0.010   0.009   0.803   0.012   0.010   0.014   0.002   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.001
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.002   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.001  -0.001  -0.001   0.028
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000   0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.280
    2        0.138   6.089   0.056   6.282
    3        0.137   6.088   0.055   6.281
    4        0.138   6.089   0.056   6.282
    5        0.138   6.088   0.056   6.282
    6        0.138   6.089   0.056   6.283
    7        0.138   6.089   0.056   6.282
    8        0.138   6.089   0.056   6.283
    9        2.032   5.861   0.258   8.151
   10        2.032   5.861   0.260   8.153
   11        2.032   5.860   0.258   8.150
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.034   5.862   0.269   8.165
   19        2.033   5.863   0.272   8.168
   20        2.034   5.862   0.269   8.165
   21        2.033   5.861   0.267   8.161
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.161
   24        2.033   5.862   0.268   8.164
   25        2.033   5.861   0.265   8.159
   26        2.033   5.862   0.267   8.162
   27        2.033   5.861   0.264   8.158
   28        2.033   5.862   0.267   8.162
   29        2.033   5.863   0.270   8.166
   30        2.033   5.862   0.268   8.163
   31        2.033   5.862   0.269   8.165
   32        2.033   5.862   0.268   8.163
   33        2.035   5.867   0.279   8.180
   34        2.035   5.867   0.279   8.181
   35        2.035   5.867   0.278   8.180
   36        2.035   5.867   0.279   8.181
   37        2.035   5.867   0.280   8.182
   38        2.036   5.867   0.280   8.183
   39        2.035   5.867   0.279   8.181
   40        2.036   5.867   0.280   8.183
   41        2.038   5.868   0.296   8.202
   42        2.038   5.868   0.296   8.202
   43        2.038   5.868   0.296   8.202
   44        2.038   5.868   0.296   8.202
   45        2.037   5.869   0.299   8.205
   46        2.037   5.868   0.295   8.200
   47        2.037   5.869   0.299   8.206
   48        2.037   5.868   0.295   8.200
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.036   5.867   0.289   8.193
   55        2.036   5.867   0.286   8.189
   56        2.036   5.867   0.289   8.192
   57        2.036   5.867   0.288   8.192
   58        2.036   5.867   0.287   8.191
   59        2.036   5.867   0.288   8.192
   60        2.036   5.867   0.287   8.191
   61        2.037   5.868   0.292   8.197
   62        2.036   5.867   0.288   8.192
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.288   8.192
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.797  12.526
   67        0.328   6.403   5.796  12.527
   68        0.328   6.401   5.797  12.526
   69        0.328   6.401   5.795  12.524
   70        0.323   6.393   5.815  12.531
   71        0.328   6.401   5.795  12.524
   72        0.323   6.392   5.815  12.529
   73        0.328   6.404   5.795  12.527
   74        0.324   6.395   5.810  12.528
   75        0.328   6.404   5.795  12.527
   76        0.324   6.395   5.810  12.528
   77        0.329   6.405   5.795  12.529
   78        0.329   6.404   5.796  12.528
   79        0.329   6.405   5.795  12.529
   80        0.329   6.404   5.796  12.528
   81        0.325   6.398   5.816  12.540
   82        0.330   6.405   5.799  12.534
   83        0.326   6.398   5.816  12.540
   84        0.330   6.405   5.799  12.535
   85        0.329   6.405   5.799  12.532
   86        0.330   6.405   5.799  12.534
   87        0.329   6.405   5.799  12.533
   88        0.330   6.405   5.799  12.534
   89        0.321   6.390   5.815  12.525
   90        0.327   6.401   5.793  12.521
   91        0.320   6.389   5.814  12.523
   92        0.327   6.401   5.793  12.521
   93        0.327   6.400   5.792  12.519
   94        0.327   6.401   5.792  12.520
   95        0.326   6.400   5.792  12.519
   96        0.327   6.401   5.792  12.519
   97        0.325   6.397   5.794  12.517
   98        0.324   6.394   5.795  12.513
   99        0.325   6.397   5.794  12.516
  100        0.324   6.394   5.795  12.513
  101        0.323   6.393   5.796  12.512
  102        0.323   6.393   5.795  12.511
  103        0.323   6.393   5.796  12.512
  104        0.323   6.393   5.795  12.511
  105        0.328   6.404   5.802  12.534
  106        0.328   6.404   5.797  12.528
  107        0.328   6.403   5.802  12.533
  108        0.328   6.403   5.797  12.528
  109        0.328   6.403   5.804  12.535
  110        0.328   6.403   5.796  12.528
  111        0.328   6.403   5.803  12.534
  112        0.328   6.403   5.796  12.527
  113        0.323   6.392   5.788  12.503
  114        0.320   6.386   5.796  12.502
  115        0.323   6.392   5.788  12.503
  116        0.320   6.386   5.796  12.502
  117        0.323   6.390   5.787  12.500
  118        0.320   6.385   5.794  12.499
  119        0.323   6.390   5.787  12.501
  120        0.320   6.384   5.794  12.498
  121        0.324   6.392   5.790  12.506
  122        0.323   6.390   5.788  12.501
  123        0.324   6.392   5.790  12.506
  124        0.323   6.391   5.788  12.502
  125        0.317   6.380   5.802  12.499
  126        0.323   6.390   5.789  12.502
  127        0.317   6.381   5.803  12.500
  128        0.323   6.390   5.789  12.503
  129        0.353   0.446   0.000   0.799
  130        0.353   0.446   0.000   0.799
  131        0.353   0.445   0.000   0.798
  132        0.353   0.446   0.000   0.798
  133        0.353   0.446   0.000   0.799
  134        0.353   0.445   0.000   0.798
  135        0.353   0.446   0.000   0.798
  136        0.353   0.445   0.000   0.798
  137        0.350   0.438   0.000   0.788
  138        0.350   0.438   0.000   0.789
  139        0.350   0.438   0.000   0.788
  140        0.350   0.438   0.000   0.789
  141        0.351   0.439   0.000   0.789
  142        0.351   0.438   0.000   0.789
  143        0.351   0.438   0.000   0.789
  144        0.351   0.438   0.000   0.789
  145        0.353   0.445   0.000   0.797
  146        0.353   0.445   0.000   0.798
  147        0.352   0.444   0.000   0.796
  148        0.352   0.445   0.000   0.797
  149        0.352   0.444   0.000   0.796
  150        0.352   0.445   0.000   0.797
  151        0.353   0.446   0.000   0.799
  152        0.353   0.446   0.000   0.799
  153        0.353   0.446   0.000   0.799
  154        0.353   0.446   0.000   0.799
  155        0.353   0.447   0.000   0.800
  156        0.353   0.446   0.000   0.798
  157        0.353   0.447   0.000   0.800
  158        0.353   0.445   0.000   0.798
  159        1.548   3.415   0.000   4.963
  160        1.548   3.415   0.000   4.962
  161        1.548   3.415   0.000   4.963
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.964
  164        1.548   3.419   0.000   4.967
  165        1.548   3.417   0.000   4.965
  166        1.548   3.419   0.000   4.967
  167        1.553   3.430   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.452   0.000   5.015
  180        1.563   3.454   0.000   5.017
  181        1.564   3.451   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.519   0.000   5.077
  184        1.558   3.521   0.000   5.079
  185        1.558   3.519   0.000   5.077
  186        1.558   3.521   0.000   5.079
  187        1.558   3.522   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.522   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.449   0.000   5.011
  192        1.562   3.446   0.000   5.008
  193        1.562   3.449   0.000   5.011
  194        1.562   3.446   0.000   5.009
  195        1.562   3.449   0.000   5.011
  196        1.562   3.447   0.000   5.009
  197        1.562   3.449   0.000   5.011
  198        1.562   3.447   0.000   5.009
  199        1.557   3.517   0.000   5.073
  200        1.557   3.515   0.000   5.071
  201        1.557   3.517   0.000   5.073
  202        1.557   3.515   0.000   5.071
  203        1.557   3.514   0.000   5.070
  204        1.557   3.515   0.000   5.072
  205        1.557   3.514   0.000   5.070
  206        1.557   3.515   0.000   5.072
  207        1.559   3.519   0.000   5.078
  208        1.558   3.521   0.000   5.079
  209        1.559   3.519   0.000   5.078
  210        1.558   3.521   0.000   5.079
  211        1.558   3.522   0.000   5.080
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.080
  214        1.558   3.521   0.000   5.079
  215        1.570   3.472   0.000   5.042
  216        1.558   3.520   0.000   5.078
  217        1.570   3.471   0.000   5.042
  218        1.558   3.520   0.000   5.078
  219        1.558   3.520   0.000   5.078
  220        1.558   3.520   0.000   5.078
  221        1.558   3.520   0.000   5.078
  222        1.558   3.520   0.000   5.078
  223        1.556   3.514   0.000   5.070
  224        1.556   3.513   0.000   5.069
  225        1.556   3.514   0.000   5.070
  226        1.556   3.513   0.000   5.069
  227        1.556   3.511   0.000   5.068
  228        1.556   3.513   0.000   5.069
  229        1.556   3.511   0.000   5.067
  230        1.556   3.513   0.000   5.069
  231        1.557   3.516   0.000   5.073
  232        1.557   3.517   0.000   5.073
  233        1.557   3.516   0.000   5.073
  234        1.557   3.517   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.041
  238        1.557   3.515   0.000   5.072
  239        1.564   3.453   0.000   5.017
  240        1.564   3.453   0.000   5.016
  241        1.564   3.453   0.000   5.017
  242        1.564   3.453   0.000   5.016
  243        1.564   3.452   0.000   5.016
  244        1.564   3.454   0.000   5.017
  245        1.563   3.452   0.000   5.015
  246        1.564   3.453   0.000   5.017
  247        1.558   3.524   0.000   5.082
  248        1.558   3.522   0.000   5.080
  249        1.558   3.524   0.000   5.082
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.522   0.000   5.080
  253        1.558   3.522   0.000   5.080
  254        1.558   3.522   0.000   5.080
  255        1.562   3.451   0.000   5.014
  256        1.562   3.450   0.000   5.012
  257        1.562   3.451   0.000   5.014
  258        1.562   3.450   0.000   5.012
  259        1.562   3.451   0.000   5.013
  260        1.562   3.450   0.000   5.012
  261        1.562   3.452   0.000   5.014
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.073
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.516   0.000   5.073
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.073
  270        1.557   3.516   0.000   5.073
  271        1.557   3.521   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.078
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.011
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.557   3.453   0.000   5.011
  283        1.558   3.452   0.000   5.010
  284        1.557   3.455   0.000   5.012
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.012
  287        1.562   3.442   0.000   5.004
  288        1.562   3.442   0.000   5.004
  289        1.562   3.442   0.000   5.004
  290        1.562   3.442   0.000   5.004
  291        1.563   3.439   0.000   5.002
  292        1.562   3.442   0.000   5.005
  293        1.562   3.438   0.000   5.001
  294        1.562   3.442   0.000   5.005
  295        1.557   3.511   0.000   5.068
  296        1.557   3.512   0.000   5.070
  297        1.557   3.511   0.000   5.068
  298        1.557   3.512   0.000   5.070
  299        1.558   3.512   0.000   5.070
  300        1.557   3.512   0.000   5.070
  301        1.558   3.512   0.000   5.070
  302        1.558   3.512   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.079
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.079
  307        1.557   3.524   0.000   5.081
  308        1.557   3.521   0.000   5.078
  309        1.557   3.524   0.000   5.081
  310        1.557   3.521   0.000   5.078
  311        1.557   3.452   0.000   5.009
  312        1.557   3.451   0.000   5.009
  313        1.557   3.452   0.000   5.009
  314        1.557   3.451   0.000   5.009
  315        1.557   3.451   0.000   5.008
  316        1.557   3.450   0.000   5.007
  317        1.557   3.451   0.000   5.008
  318        1.557   3.450   0.000   5.007
  319        1.563   3.448   0.000   5.011
  320        1.563   3.444   0.000   5.007
  321        1.563   3.448   0.000   5.011
  322        1.563   3.444   0.000   5.007
  323        1.563   3.442   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.442   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.513   0.000   5.071
  328        1.558   3.512   0.000   5.070
  329        1.558   3.513   0.000   5.071
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.476   0.000   5.045
  336        1.557   3.521   0.000   5.078
  337        1.569   3.476   0.000   5.045
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.522   0.000   5.079
  341        1.557   3.521   0.000   5.078
  342        1.557   3.522   0.000   5.079
  343        1.552   3.509   0.000   5.062
  344        1.552   3.509   0.000   5.061
  345        1.552   3.510   0.000   5.062
  346        1.552   3.509   0.000   5.061
  347        1.552   3.509   0.000   5.061
  348        1.552   3.510   0.000   5.062
  349        1.552   3.510   0.000   5.062
  350        1.552   3.510   0.000   5.062
  351        1.557   3.509   0.000   5.066
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.064
  355        1.557   3.508   0.000   5.066
  356        1.557   3.509   0.000   5.066
  357        1.557   3.508   0.000   5.066
  358        1.557   3.509   0.000   5.066
  359        1.558   3.512   0.000   5.069
  360        1.558   3.511   0.000   5.069
  361        1.558   3.512   0.000   5.069
  362        1.558   3.511   0.000   5.069
  363        1.570   3.468   0.000   5.038
  364        1.558   3.511   0.000   5.069
  365        1.570   3.467   0.000   5.037
  366        1.558   3.511   0.000   5.069
  367        2.260   6.286   1.995  10.541
  368        2.260   6.286   1.995  10.541
--------------------------------------------------
tot        475.0951537.671 391.0552403.821
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.023
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.023
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.031
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.031
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.077   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.777   3.870
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.777   3.870
   73        0.017   0.078   3.833   3.928
   74        0.019   0.075   3.790   3.884
   75        0.017   0.078   3.833   3.928
   76        0.019   0.075   3.790   3.884
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.831   3.927
   81        0.018   0.075   3.782   3.875
   82        0.017   0.077   3.827   3.921
   83        0.018   0.075   3.781   3.875
   84        0.017   0.077   3.826   3.921
   85        0.017   0.077   3.827   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.827   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.775   3.865
   90        0.017   0.076   3.834   3.928
   91        0.019   0.072   3.775   3.866
   92        0.017   0.076   3.834   3.928
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.931
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.835   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.830   3.925
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.824   3.922
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.824   3.922
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.849   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.849   3.954
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.936
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.936
  121        0.022   0.082   3.846   3.951
  122        0.022   0.082   3.848   3.953
  123        0.022   0.082   3.846   3.951
  124        0.022   0.082   3.848   3.953
  125        0.022   0.079   3.817   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.342   0.000   0.356
  176        0.014   0.345   0.000   0.359
  177        0.013   0.342   0.000   0.356
  178        0.014   0.345   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.180   0.000   0.188
  187        0.008   0.178   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.178   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.343
  192        0.013   0.331   0.000   0.343
  193        0.013   0.330   0.000   0.343
  194        0.013   0.331   0.000   0.344
  195        0.013   0.330   0.000   0.343
  196        0.013   0.330   0.000   0.343
  197        0.013   0.329   0.000   0.343
  198        0.013   0.330   0.000   0.343
  199        0.008   0.178   0.000   0.185
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.185
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.191   0.000   0.198
  208        0.008   0.182   0.000   0.189
  209        0.007   0.191   0.000   0.198
  210        0.008   0.182   0.000   0.189
  211        0.008   0.182   0.000   0.190
  212        0.008   0.183   0.000   0.190
  213        0.008   0.182   0.000   0.190
  214        0.008   0.183   0.000   0.190
  215        0.007   0.109   0.000   0.116
  216        0.008   0.178   0.000   0.186
  217        0.007   0.109   0.000   0.115
  218        0.008   0.178   0.000   0.186
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.174
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.174
  227        0.007   0.171   0.000   0.177
  228        0.007   0.166   0.000   0.173
  229        0.007   0.171   0.000   0.177
  230        0.007   0.166   0.000   0.173
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.180
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.180
  235        0.006   0.111   0.000   0.117
  236        0.007   0.174   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.174   0.000   0.182
  239        0.014   0.342   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.343   0.000   0.357
  245        0.013   0.337   0.000   0.350
  246        0.014   0.343   0.000   0.357
  247        0.008   0.176   0.000   0.183
  248        0.008   0.181   0.000   0.189
  249        0.008   0.176   0.000   0.183
  250        0.008   0.181   0.000   0.189
  251        0.008   0.180   0.000   0.188
  252        0.008   0.182   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.182   0.000   0.190
  255        0.013   0.330   0.000   0.343
  256        0.013   0.331   0.000   0.344
  257        0.013   0.330   0.000   0.343
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.319   0.000   0.332
  262        0.013   0.331   0.000   0.345
  263        0.007   0.172   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.172   0.000   0.179
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.180
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.180
  275        0.007   0.175   0.000   0.183
  276        0.008   0.175   0.000   0.182
  277        0.007   0.175   0.000   0.183
  278        0.008   0.175   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.320   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.320   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.317   0.000   0.330
  285        0.013   0.319   0.000   0.332
  286        0.013   0.317   0.000   0.330
  287        0.013   0.338   0.000   0.351
  288        0.013   0.338   0.000   0.351
  289        0.013   0.338   0.000   0.351
  290        0.013   0.338   0.000   0.351
  291        0.012   0.328   0.000   0.340
  292        0.013   0.337   0.000   0.350
  293        0.012   0.328   0.000   0.340
  294        0.013   0.337   0.000   0.350
  295        0.007   0.180   0.000   0.187
  296        0.007   0.181   0.000   0.188
  297        0.007   0.180   0.000   0.187
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.182
  305        0.007   0.173   0.000   0.180
  306        0.007   0.174   0.000   0.182
  307        0.007   0.169   0.000   0.176
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.176
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.328
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.328
  315        0.013   0.314   0.000   0.327
  316        0.013   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.013   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.341   0.000   0.354
  321        0.013   0.329   0.000   0.342
  322        0.013   0.341   0.000   0.354
  323        0.013   0.340   0.000   0.353
  324        0.013   0.341   0.000   0.355
  325        0.013   0.340   0.000   0.353
  326        0.013   0.341   0.000   0.355
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.175   0.000   0.183
  331        0.007   0.181   0.000   0.189
  332        0.007   0.179   0.000   0.187
  333        0.007   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.113
  336        0.007   0.172   0.000   0.179
  337        0.006   0.107   0.000   0.113
  338        0.007   0.172   0.000   0.179
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.166
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.166
  347        0.007   0.157   0.000   0.164
  348        0.007   0.164   0.000   0.171
  349        0.007   0.157   0.000   0.164
  350        0.007   0.164   0.000   0.171
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.185
  356        0.007   0.178   0.000   0.185
  357        0.007   0.177   0.000   0.185
  358        0.007   0.178   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.007   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.007   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.121
  364        0.007   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.121
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.109   0.124
  368        0.006   0.010   0.108   0.124
--------------------------------------------------
tot          3.387  48.872 246.087 298.346
 
    FORLOC:  cpu time    0.5079: real time    0.5083
    FORNL :  cpu time  919.9861: real time  919.5730
    STRESS:  cpu time  866.5693: real time  866.0230
    FORCOR:  cpu time    1.4968: real time    1.5017
    OFIELD:  cpu time    0.0060: real time    0.0066

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9062.80566  9062.80566  9062.80566
  Ewald  -56772.61699-56951.13594-56941.36971  -601.73458  -815.49186  -708.42007
  Hartree 41232.24409 41130.24088 40933.31827  -353.85741  -603.71919  -488.70288
  E(xc)  -15306.65094-15307.60774-15305.84638    -0.86973    -0.86051    -0.89930
  Local  -26556.61201-26270.00758-26085.00935   948.59721  1417.57503  1194.68177
  n-local -8762.64825 -8766.51084 -8762.15945     0.30614     2.56056     0.54466
  augment 12432.09536 12426.05867 12431.79994     0.60161    -1.48979    -1.77112
  Kinetic 44671.63958 44676.20634 44666.36761     7.17161     1.99191     4.39509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.25651     0.04945    -0.09341     0.21486     0.56615    -0.17185
  in kB       0.07045     0.01358    -0.02565     0.05901     0.15548    -0.04720
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5833.91
      direct lattice vectors                 reciprocal lattice vectors
    18.010970805 -0.073155686 -0.101516540     0.055524423  0.000229361  0.000315037
    -0.073450300 17.953033298 -0.125164780     0.000228443  0.055704533  0.000387934
    -0.101860096 -0.125241456 18.043756286     0.000313972  0.000387698  0.055425296

  length of vectors
    18.011405461 17.953619852 18.044478430     0.055525790  0.055706352  0.055427541


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.155E+03 0.559E+02 0.111E+03   -.153E+03 -.561E+02 -.110E+03   -.154E+01 0.161E+00 -.174E+01
   0.156E+03 0.547E+02 0.972E+02   -.155E+03 -.549E+02 -.955E+02   -.169E+01 0.216E+00 -.168E+01
   0.155E+03 0.557E+02 0.111E+03   -.153E+03 -.559E+02 -.110E+03   -.154E+01 0.159E+00 -.174E+01
   0.156E+03 0.545E+02 0.971E+02   -.155E+03 -.547E+02 -.955E+02   -.169E+01 0.211E+00 -.168E+01
   0.138E+03 0.558E+02 0.125E+03   -.136E+03 -.562E+02 -.123E+03   -.164E+01 0.383E+00 -.174E+01
   0.138E+03 0.624E+02 0.743E+02   -.136E+03 -.624E+02 -.723E+02   -.198E+01 -.106E-01 -.205E+01
   0.138E+03 0.550E+02 0.125E+03   -.136E+03 -.554E+02 -.124E+03   -.164E+01 0.385E+00 -.175E+01
   0.138E+03 0.620E+02 0.742E+02   -.136E+03 -.620E+02 -.722E+02   -.199E+01 -.218E-01 -.204E+01
   -.844E+02 -.669E+02 0.155E+03   0.832E+02 0.653E+02 -.153E+03   0.121E+01 0.158E+01 -.222E+01
   -.817E+02 -.749E+02 0.901E+02   0.803E+02 0.733E+02 -.878E+02   0.141E+01 0.165E+01 -.231E+01
   -.851E+02 -.671E+02 0.154E+03   0.839E+02 0.655E+02 -.152E+03   0.121E+01 0.157E+01 -.222E+01
   -.819E+02 -.750E+02 0.906E+02   0.805E+02 0.733E+02 -.883E+02   0.141E+01 0.165E+01 -.231E+01
   -.918E+02 -.665E+02 0.135E+03   0.906E+02 0.649E+02 -.133E+03   0.119E+01 0.164E+01 -.228E+01
   -.935E+02 -.668E+02 0.120E+03   0.922E+02 0.652E+02 -.118E+03   0.128E+01 0.159E+01 -.218E+01
   -.916E+02 -.668E+02 0.135E+03   0.904E+02 0.652E+02 -.133E+03   0.119E+01 0.164E+01 -.228E+01
   -.934E+02 -.670E+02 0.120E+03   0.921E+02 0.654E+02 -.118E+03   0.129E+01 0.158E+01 -.219E+01
   -.109E+03 0.160E+03 -.958E+02   0.107E+03 -.158E+03 0.954E+02   0.212E+01 -.168E+01 0.432E+00
   -.131E+03 0.123E+03 -.665E+02   0.129E+03 -.121E+03 0.659E+02   0.208E+01 -.208E+01 0.668E+00
   -.109E+03 0.159E+03 -.963E+02   0.107E+03 -.157E+03 0.958E+02   0.211E+01 -.168E+01 0.431E+00
   -.131E+03 0.122E+03 -.663E+02   0.129E+03 -.120E+03 0.656E+02   0.209E+01 -.209E+01 0.668E+00
   -.139E+03 0.126E+03 -.797E+02   0.137E+03 -.124E+03 0.789E+02   0.202E+01 -.220E+01 0.757E+00
   -.133E+03 0.125E+03 -.735E+02   0.131E+03 -.122E+03 0.727E+02   0.209E+01 -.213E+01 0.739E+00
   -.139E+03 0.126E+03 -.798E+02   0.137E+03 -.124E+03 0.790E+02   0.202E+01 -.220E+01 0.758E+00
   -.133E+03 0.124E+03 -.733E+02   0.131E+03 -.122E+03 0.726E+02   0.209E+01 -.213E+01 0.738E+00
   0.168E+03 -.473E+02 -.140E+03   -.167E+03 0.459E+02 0.137E+03   -.143E+01 0.142E+01 0.210E+01
   0.161E+03 -.439E+02 -.131E+03   -.159E+03 0.426E+02 0.129E+03   -.164E+01 0.128E+01 0.204E+01
   0.168E+03 -.476E+02 -.139E+03   -.167E+03 0.462E+02 0.137E+03   -.143E+01 0.142E+01 0.210E+01
   0.161E+03 -.441E+02 -.131E+03   -.159E+03 0.429E+02 0.129E+03   -.164E+01 0.128E+01 0.205E+01
   0.120E+03 -.679E+02 -.159E+03   -.119E+03 0.670E+02 0.157E+03   -.149E+01 0.915E+00 0.188E+01
   0.149E+03 -.422E+02 -.126E+03   -.147E+03 0.409E+02 0.124E+03   -.163E+01 0.129E+01 0.204E+01
   0.120E+03 -.679E+02 -.158E+03   -.119E+03 0.670E+02 0.156E+03   -.150E+01 0.909E+00 0.188E+01
   0.149E+03 -.424E+02 -.127E+03   -.147E+03 0.411E+02 0.125E+03   -.163E+01 0.129E+01 0.204E+01
   0.114E+03 0.801E+02 0.105E+03   -.113E+03 -.791E+02 -.105E+03   -.999E+00 -.970E+00 -.745E+00
   0.679E+02 0.929E+02 0.839E+02   -.664E+02 -.917E+02 -.829E+02   -.151E+01 -.119E+01 -.948E+00
   0.114E+03 0.790E+02 0.106E+03   -.113E+03 -.780E+02 -.105E+03   -.100E+01 -.964E+00 -.745E+00
   0.678E+02 0.922E+02 0.839E+02   -.663E+02 -.910E+02 -.829E+02   -.151E+01 -.118E+01 -.950E+00
   0.387E+02 0.912E+02 0.946E+02   -.370E+02 -.899E+02 -.936E+02   -.168E+01 -.123E+01 -.103E+01
   0.544E+02 0.934E+02 0.842E+02   -.529E+02 -.922E+02 -.832E+02   -.148E+01 -.118E+01 -.996E+00
   0.393E+02 0.901E+02 0.947E+02   -.377E+02 -.889E+02 -.937E+02   -.168E+01 -.123E+01 -.104E+01
   0.545E+02 0.928E+02 0.842E+02   -.530E+02 -.916E+02 -.832E+02   -.149E+01 -.118E+01 -.100E+01
   -.585E+02 -.180E+03 0.126E+03   0.577E+02 0.178E+03 -.124E+03   0.859E+00 0.183E+01 -.193E+01
   -.748E+02 -.182E+03 0.117E+03   0.741E+02 0.181E+03 -.115E+03   0.681E+00 0.178E+01 -.179E+01
   -.585E+02 -.180E+03 0.126E+03   0.576E+02 0.179E+03 -.124E+03   0.857E+00 0.183E+01 -.192E+01
   -.748E+02 -.183E+03 0.117E+03   0.742E+02 0.181E+03 -.115E+03   0.679E+00 0.178E+01 -.179E+01
   -.148E+03 -.162E+03 0.144E+03   0.148E+03 0.161E+03 -.142E+03   0.302E+00 0.155E+01 -.164E+01
   -.916E+02 -.183E+03 0.117E+03   0.909E+02 0.181E+03 -.115E+03   0.703E+00 0.179E+01 -.182E+01
   -.148E+03 -.164E+03 0.143E+03   0.148E+03 0.163E+03 -.142E+03   0.302E+00 0.155E+01 -.164E+01
   -.916E+02 -.184E+03 0.117E+03   0.909E+02 0.182E+03 -.115E+03   0.702E+00 0.179E+01 -.182E+01
   -.843E+02 0.139E+03 -.655E+02   0.828E+02 -.137E+03 0.648E+02   0.147E+01 -.223E+01 0.622E+00
   -.924E+02 0.140E+03 -.941E+02   0.910E+02 -.137E+03 0.935E+02   0.141E+01 -.224E+01 0.558E+00
   -.845E+02 0.138E+03 -.656E+02   0.831E+02 -.136E+03 0.650E+02   0.147E+01 -.222E+01 0.626E+00
   -.925E+02 0.139E+03 -.940E+02   0.911E+02 -.137E+03 0.934E+02   0.142E+01 -.223E+01 0.559E+00
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   0.125E+03 0.629E+02 -.119E+03   -.122E+03 -.722E+02 0.118E+03   -.306E+01 0.925E+01 0.692E+00
   0.113E+03 0.631E+02 -.956E+02   -.110E+03 -.725E+02 0.949E+02   -.321E+01 0.941E+01 0.722E+00
   0.115E+03 0.723E+02 -.148E+03   -.113E+03 -.817E+02 0.147E+03   -.244E+01 0.939E+01 0.866E+00
   0.113E+03 0.621E+02 -.955E+02   -.110E+03 -.715E+02 0.948E+02   -.322E+01 0.941E+01 0.719E+00
   0.115E+03 0.715E+02 -.148E+03   -.112E+03 -.808E+02 0.147E+03   -.244E+01 0.939E+01 0.857E+00
   -.102E+03 -.118E+03 -.872E+02   0.995E+02 0.130E+03 0.858E+02   0.212E+01 -.114E+02 0.140E+01
   -.102E+03 -.129E+03 -.143E+03   0.101E+03 0.140E+03 0.141E+03   0.125E+01 -.114E+02 0.165E+01
   -.102E+03 -.119E+03 -.875E+02   0.997E+02 0.130E+03 0.861E+02   0.212E+01 -.115E+02 0.140E+01
   -.102E+03 -.129E+03 -.142E+03   0.101E+03 0.141E+03 0.141E+03   0.126E+01 -.114E+02 0.166E+01
   -.107E+03 -.120E+03 -.102E+03   0.105E+03 0.131E+03 0.101E+03   0.192E+01 -.114E+02 0.146E+01
   -.108E+03 -.121E+03 -.110E+03   0.106E+03 0.132E+03 0.109E+03   0.189E+01 -.115E+02 0.152E+01
   -.107E+03 -.120E+03 -.102E+03   0.105E+03 0.131E+03 0.101E+03   0.192E+01 -.114E+02 0.146E+01
   -.108E+03 -.121E+03 -.110E+03   0.106E+03 0.133E+03 0.109E+03   0.189E+01 -.115E+02 0.152E+01
   0.123E+03 -.116E+03 0.122E+03   -.120E+03 0.127E+03 -.122E+03   -.332E+01 -.110E+02 -.625E+00
   0.117E+03 -.117E+03 0.126E+03   -.114E+03 0.128E+03 -.125E+03   -.328E+01 -.111E+02 -.644E+00
   0.123E+03 -.117E+03 0.122E+03   -.120E+03 0.128E+03 -.122E+03   -.332E+01 -.110E+02 -.632E+00
   0.117E+03 -.118E+03 0.126E+03   -.114E+03 0.129E+03 -.125E+03   -.329E+01 -.111E+02 -.643E+00
   -.253E+02 -.222E+03 -.111E+02   0.283E+02 0.232E+03 0.127E+02   -.309E+01 -.102E+02 -.160E+01
   0.111E+03 -.118E+03 0.128E+03   -.108E+03 0.129E+03 -.127E+03   -.336E+01 -.111E+02 -.735E+00
   -.253E+02 -.223E+03 -.110E+02   0.284E+02 0.233E+03 0.126E+02   -.308E+01 -.102E+02 -.160E+01
   0.111E+03 -.118E+03 0.127E+03   -.108E+03 0.129E+03 -.127E+03   -.336E+01 -.111E+02 -.745E+00
   0.224E+02 -.305E+02 -.150E+01   -.226E+02 0.307E+02 0.151E+01   0.146E+00 -.674E-01 -.452E-01
   0.219E+02 -.321E+02 -.127E+01   -.220E+02 0.323E+02 0.129E+01   0.148E+00 -.784E-01 -.486E-01
 -----------------------------------------------------------------------------------------------
   0.491E+02 0.306E+02 0.366E+02   -.366E-11 -.227E-12 -.214E-11   -.492E+02 -.306E+02 -.366E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34580      1.41000      1.36272         0.001336     -0.005202      0.013739
      1.28465      1.34334     10.39079        -0.000351     -0.009329     -0.006734
      1.30890     10.38630      1.30004         0.001157     -0.005506      0.013991
      1.24799     10.31959     10.32818        -0.001709     -0.009463     -0.007657
     10.35095      1.36108      1.29055         0.007276      0.008914      0.036172
     10.29333      1.31124     10.34709        -0.011090     -0.000531     -0.010148
     10.31425     10.33665      1.22878         0.004316      0.009380      0.024642
     10.25623     10.28690     10.28431        -0.012199      0.000348     -0.012079
      7.64813      7.68252      1.25998        -0.000354      0.009458     -0.001077
      7.60605      7.60623     10.33070         0.008465      0.013535     -0.000299
      7.61050     16.65859      1.19614         0.002548      0.005906      0.005871
      7.56891     16.58229     10.26847         0.009060      0.013848     -0.001599
     16.66239      7.64060      1.22990        -0.017293      0.004797      0.023827
     16.63002      7.57468     10.26612        -0.005355      0.005639     -0.004129
     16.62629     16.61633      1.16715        -0.018452      0.005838      0.024627
     16.59350     16.55072     10.20366        -0.005117      0.006069     -0.004308
      7.68978      1.21026      7.61265         0.019284      0.019252     -0.008210
      7.68170      1.24097     16.61689         0.012543     -0.005000     -0.009234
      7.65303     10.18539      7.54922         0.021319      0.020068     -0.004213
      7.64529     10.21672     16.55461         0.012720     -0.004693     -0.009777
     16.74157      1.26271      7.54737        -0.002382     -0.004362     -0.001782
     16.69655      1.20452     16.57282        -0.005606     -0.005605     -0.013703
     16.70454     10.23849      7.48462        -0.001544     -0.003553     -0.001263
     16.65960     10.18054     16.51022        -0.004945     -0.005096     -0.013929
      1.36463      7.61149      7.72833        -0.001401      0.002237      0.011299
      1.30538      7.55003     16.75148         0.006213     -0.002756     -0.003086
      1.32777     16.58742      7.66583        -0.001392      0.003300      0.010648
      1.26865     16.52599     16.68884         0.006370     -0.001587     -0.003287
     10.40321      7.66954      7.69271         0.017646     -0.017747      0.009180
     10.31939      7.51365     16.69448         0.010535     -0.000244      0.009247
     10.36664     16.64555      7.63196         0.016716     -0.021830     -0.003816
     10.28263     16.48946     16.63138         0.011059      0.000505      0.011003
      5.67050      5.82540      5.80995         0.019085      0.005063      0.014828
      5.72099      5.71503     14.84348        -0.009116      0.003479     -0.012921
      5.63271     14.80101      5.74769         0.023570      0.011058      0.014033
      5.68417     14.69103     14.78087        -0.009049      0.005350     -0.013946
     14.79454      5.73846      5.76542        -0.011602     -0.004620     -0.011751
     14.73705      5.68094     14.78757        -0.018491     -0.002422      0.000199
     14.75820     14.71378      5.70297        -0.014050     -0.001067     -0.011887
     14.70033     14.65673     14.72501        -0.017505      0.000168     -0.000044
      3.03693      3.14634      5.78955        -0.008714      0.017754      0.009351
      2.98984      3.08298     14.81664        -0.000461      0.003101     -0.001201
      3.00002     12.12209      5.72702        -0.008878      0.019864      0.008490
      2.95306     12.05911     14.75395        -0.000398      0.004470     -0.000796
     12.14992      3.06330      5.73471        -0.024008      0.009364      0.001183
     12.00537      3.04782     14.76966        -0.004523      0.001027     -0.005983
     12.11330     12.03762      5.67116        -0.024724      0.018423      0.006196
     11.96868     12.02366     14.70720        -0.004187      0.002463     -0.006583
      3.12446      5.71410      3.01883        -0.004974     -0.004934      0.005591
      3.08566      5.64364     12.06520         0.009396     -0.004374     -0.027455
      3.08749     14.69005      2.95606        -0.003810     -0.003276      0.006208
      3.04891     14.61948     12.00262         0.008917     -0.001590     -0.027299
     12.15475      5.65886      2.98287         0.023013     -0.011078     -0.009487
     12.10172      5.63284     12.03592        -0.009785     -0.006119     -0.002997
     12.11880     14.63325      2.91929         0.017226      0.001313     -0.005151
     12.06522     14.60878     11.97377        -0.011823     -0.003802     -0.004466
      5.82318      3.07816      3.18759        -0.008069     -0.000794      0.008531
      5.77267      2.97591     12.25000         0.012298     -0.013374     -0.021072
      5.78690     12.05345      3.12535        -0.008900      0.004553      0.007709
      5.73606     11.95181     12.18742         0.011300     -0.011220     -0.019776
     14.85446      3.01142      3.12471         0.000512      0.000632      0.015955
     14.78769      2.96298     12.17039        -0.005809     -0.015107     -0.003575
     14.81766     11.98662      3.06205         0.001825      0.004024      0.016603
     14.75107     11.93896     12.10802        -0.006663     -0.014506     -0.005018
      2.06629      4.33089     17.98338        -0.012335     -0.004928      0.001448
      2.11359      4.40043      8.97127        -0.009200     -0.009253     -0.000408
      2.02960     13.30651     17.92075        -0.012523     -0.002855      0.000872
      2.07705     13.37597      8.90867        -0.010554     -0.006218     -0.000435
     11.06570      4.29255     17.93913         0.019648     -0.007573     -0.000036
     11.15875      4.36159      8.96895         0.005265     -0.015735     -0.005745
     11.02895     13.26737     17.87636         0.020571     -0.003376      0.000534
     11.12258     13.33665      8.90670         0.005464     -0.013620     -0.008352
      6.75384      4.48702     -0.02984         0.021060     -0.003634      0.006819
      6.66065      4.41204      9.03673         0.015793     -0.015232      0.001068
      6.71664     13.46219     -0.09288         0.023197     -0.000617      0.009154
      6.62352     13.38730      8.97418         0.017818     -0.012186      0.002453
     15.75803      4.44459     -0.08703        -0.014010      0.003991      0.008746
     15.71096      4.37153      8.94720        -0.009166      0.004593     -0.003057
     15.72110     13.42004     -0.14951        -0.013925      0.005841      0.008513
     15.67455     13.34699      8.88479        -0.011721      0.006265     -0.003655
      8.95132      2.14736      4.32042         0.028578     -0.011718      0.008450
      8.88907      2.11974     13.39552         0.019228     -0.004977     -0.023077
      8.91522     11.12181      4.25758         0.027578     -0.005360      0.008992
      8.85246     11.09554     13.33304         0.019845     -0.003347     -0.022834
     17.95663      2.13788      4.31503        -0.021930      0.014894      0.006307
     17.89753      2.07655     13.34065        -0.003375     -0.000055     -0.013529
     17.91972     11.11368      4.25246        -0.022080      0.016998      0.005848
     17.86080     11.05260     13.27809        -0.003264      0.000407     -0.013840
      8.93940      6.66071      4.37329         0.015885     -0.001442      0.022502
      8.89268      6.55278     13.45251         0.025624      0.001205     -0.021208
      8.90199     15.63602      4.31059         0.018381      0.001447      0.024147
      8.85584     15.52878     13.38997         0.025621      0.002586     -0.021667
     17.94891      6.58977      4.36819        -0.002999     -0.021273      0.016934
     17.89976      6.52481     13.39565        -0.001819     -0.000195     -0.011989
     17.91226     15.56572      4.30568        -0.003244     -0.019037      0.016099
     17.86303     15.50076     13.33318        -0.002239      0.001782     -0.012864
      4.39932      8.91729      2.14348         0.009071      0.000434      0.013201
      4.34924      8.83256     11.14962        -0.008838      0.008221     -0.007129
      4.36222     17.89378      2.08080         0.010223      0.002769      0.013778
      4.31248     17.80905     11.08724        -0.009581      0.009604     -0.007536
     13.40054      8.86375      2.09527        -0.026232      0.000545      0.004652
     13.36066      8.82105     11.09662        -0.016435      0.016403     -0.014952
     13.36474     17.84035      2.03210        -0.028640      0.000136      0.006093
     13.32396     17.79766     11.03425        -0.016579      0.016393     -0.015313
      4.47230      8.92412      6.66223        -0.001751      0.003047      0.021796
      4.42911      8.85209     15.68779         0.008998      0.001967     -0.018813
      4.50867     -0.05225      6.72497        -0.000396      0.004185      0.022393
      4.46579     -0.12452     15.75032         0.008329      0.002748     -0.018573
     13.49714      8.86123      6.61148        -0.005516      0.002778      0.007193
     13.43967      8.81287     15.63381        -0.021054      0.010756     -0.004560
     13.46133     17.83808      6.54969        -0.008540      0.002128      0.003978
     13.47656     -0.16366     15.69611        -0.021787      0.010572     -0.003218
      4.45743      2.19284      0.00445         0.011527      0.015104     -0.011815
      4.37719      2.13205      9.03473         0.018536      0.008189      0.012798
      4.42063     11.16847     -0.05802         0.012209      0.017066     -0.012249
      4.34056     11.10756      8.97187         0.017913      0.010672      0.014045
     13.46019      2.14877     -0.04835        -0.004073     -0.005057      0.000544
     13.40145      2.10044      8.96925         0.001499     -0.002290      0.015409
     13.42316     11.12399     -0.11028        -0.002466     -0.001580     -0.001615
     13.36496     11.07558      8.90647        -0.000177      0.001694      0.014597
      2.18561     -0.03702      4.46521        -0.020512     -0.006667      0.007715
      2.13853     -0.09870     13.48720        -0.004417     -0.003941     -0.016309
      2.14900      8.93958      4.40254        -0.020810     -0.008156      0.007735
      2.10192      8.87791     13.42455        -0.004556     -0.004676     -0.015947
     11.10001     17.84713      4.28998        -0.006755     -0.001425     -0.010471
     11.13874     -0.12644     13.43728         0.008796     -0.005808     -0.014888
     11.13581      8.87014      4.35231        -0.004512     -0.000134     -0.009530
     11.10200      8.85006     13.37463         0.011083     -0.007071     -0.014520
      6.68909      8.92504      4.37680        -0.013301     -0.008000     -0.002766
      6.63161      8.82770     13.40712        -0.010598      0.003579      0.007436
      6.72544     -0.05108      4.43934        -0.011041     -0.008155     -0.001733
      6.59495     17.80424     13.34461        -0.010956      0.004126      0.006796
     15.69547      8.85903      4.33062         0.020936     -0.000760     -0.014454
     15.63807      8.80039     13.35279         0.005885     -0.001639     -0.002181
     15.65909     17.83554      4.26807         0.020130     -0.000730     -0.014553
     15.60143     17.77692     13.29016         0.006463     -0.002305     -0.001755
     -0.00292      4.45146      2.19222         0.006057     -0.000814      0.004821
     -0.05260      4.38566     11.22161         0.003237     -0.006435      0.008767
     -0.03987     13.42707      2.12976         0.006934      0.000754      0.004110
     -0.08937     13.36150     11.15908         0.004134     -0.004880      0.008621
      9.00413      4.41544      2.14594        -0.009187     -0.006324     -0.008386
      8.94958      4.34904     11.17905        -0.012350      0.001431      0.004107
      8.96718     13.39010      2.08300        -0.006980     -0.000384     -0.007846
      8.91258     13.32487     11.11673        -0.010635      0.000970      0.002650
      8.85489      4.34289     15.69847        -0.008031     -0.001272      0.007082
      8.81826     13.31871     15.63578        -0.008877     -0.001468      0.007915
     17.91183      4.36966      6.62655         0.003555      0.004482     -0.011258
     17.86162      4.30657     15.64380        -0.002554      0.008252     -0.004328
     17.87529     13.34531      6.56402         0.002691      0.005546     -0.011541
     17.82496     13.28239     15.58128        -0.002683      0.009347     -0.004258
      4.43826      6.62971      8.91824         0.000926     -0.008858     -0.009715
      4.38403      6.58301     17.94774         0.017946      0.002478     -0.004268
      4.40136     15.60578      8.85586        -0.000176     -0.007523     -0.008858
      4.34710     15.55890     17.88489         0.018258      0.002625     -0.004187
     13.47186      6.59944      8.88331        -0.007007     -0.005263      0.004767
     13.39187      6.53836     17.89670        -0.004664     -0.004708      0.001690
     13.43574     15.57558      8.82110        -0.010441     -0.006406      0.003650
     13.35533     15.51429     17.83365        -0.005278     -0.004435      0.003173
      0.16737      0.18014      0.15255         0.004529     -0.000819     -0.001229
      0.11342      0.11452      9.17408         0.008825     -0.004829     -0.011390
      0.13049      9.15674      0.09003         0.003609     -0.000944     -0.001524
      0.07653      9.09114      9.11138         0.009377     -0.005434     -0.010615
      9.16716      0.14077      0.08297        -0.009359     -0.004438      0.013695
      9.10721      0.08193      9.12695         0.005930      0.006580      0.010003
      9.13081      9.11715      0.02161        -0.010815     -0.005699      0.008389
      9.07069      9.05805      9.06332         0.003978      0.007243      0.013848
      4.43918      4.44470      4.45859        -0.034343     -0.012042     -0.005543
      4.39853      4.36347     13.49480        -0.006516     -0.003501      0.000141
      4.40217     13.41982      4.39577        -0.033748     -0.006833     -0.003814
      4.36183     13.33926     13.43227        -0.006543     -0.001119     -0.000626
     13.47545      4.37540      4.40860         0.028960      0.007835     -0.014538
     13.40552      4.33476     13.44110         0.004287     -0.004844      0.001495
     13.43904     13.34942      4.34611         0.028873      0.017414     -0.018100
     13.36885     13.31025     13.37857         0.004348     -0.001330      0.002212
      3.23254      3.22548      7.99858        -0.000924     -0.008841      0.005484
      3.18067      3.14062     17.02699         0.000668      0.007120     -0.007615
      3.19571     12.20084      7.93604        -0.001691     -0.006946      0.003644
      3.14381     12.11610     16.96431         0.000431      0.008267     -0.006749
     12.22330      3.20109      7.94232         0.016326     -0.019900      0.005715
     12.17420      3.10030     16.98103         0.002424     -0.001256      0.014754
     12.18664     12.17601      7.87881         0.015540     -0.016409      0.014913
     12.13791     12.07562     16.91842         0.001056     -0.001198      0.014312
      5.63149      5.63329      8.05882         0.000304     -0.011331      0.003262
      5.59203      5.60955     17.09661        -0.004799      0.001430     -0.009395
      5.59419     14.60881      7.99667         0.001575     -0.011100      0.000928
      5.55495     14.58510     17.03382        -0.004695      0.003644     -0.008015
     14.65270      5.61349      8.01511        -0.004710      0.000086     -0.005164
     14.58896      5.56072     17.03628        -0.003581     -0.012566     -0.001163
     14.61639     14.58930      7.95281        -0.005546      0.002584     -0.004694
     14.55247     14.53642     16.97356        -0.004029     -0.012401     -0.001510
      5.64235      3.31045      0.98086        -0.012491      0.017963      0.023557
      5.55282      3.25466     10.04040        -0.012010     -0.001138      0.021264
      5.60569     12.28584      0.91861        -0.012908      0.018879      0.022415
      5.51569     12.23000      9.97792        -0.010117      0.001497      0.021776
     14.64303      3.26861      0.92469        -0.006252      0.014499      0.010631
     14.58268      3.20537      9.95925         0.000052      0.026881      0.000801
     14.60610     12.24409      0.86229        -0.006013      0.016080      0.009757
     14.54623     12.18090      9.89678        -0.002403      0.024109     -0.003067
      3.25076      5.76159      0.76444        -0.014104      0.024627     -0.008012
      3.19836      5.70777      9.79541        -0.022204      0.012591     -0.005858
      3.21416     14.73724      0.70170        -0.014947      0.026260     -0.007227
      3.16148     14.68353      9.73281        -0.021443      0.014221     -0.005069
     12.25192      5.72251      0.71792        -0.012631      0.012849     -0.002329
     12.24316      5.66042      9.76932        -0.033261      0.012547      0.010030
     12.21554     14.69762      0.65451        -0.011598      0.015098     -0.000555
     12.20700     14.63636      9.70721        -0.037084      0.008361      0.003737
      8.05641      3.30797      3.15937         0.001192     -0.002493     -0.000871
      7.99868      3.23692     12.17194        -0.009307     -0.016749      0.000108
      8.02019     12.28216      3.09652        -0.000469      0.000225     -0.002323
      7.96189     12.21248     12.10954        -0.009256     -0.014020     -0.000803
     17.07161      3.25466      3.08940         0.018014     -0.014975      0.006568
     17.01191      3.19503     12.11663         0.007511     -0.019162      0.016952
     17.03456     12.23010      3.02658         0.020282     -0.013702      0.006839
     16.97512     12.17096     12.05406         0.007966     -0.018904      0.016923
      7.94562      5.55090      5.61978        -0.013581     -0.043077      0.028344
      7.95528      5.47817     14.68168        -0.002602      0.005477     -0.003866
      7.90836     14.52531      5.55791        -0.011357     -0.036936      0.019687
      7.91853     14.45403     14.61911        -0.002101      0.006600     -0.003640
     17.02283      5.51401      5.60907        -0.002983     -0.010581     -0.016833
     16.96801      5.45057     14.63151        -0.003033     -0.008554     -0.003325
     16.98641     14.48959      5.54634        -0.004167     -0.009510     -0.016352
     16.93138     14.42649     14.56908        -0.003438     -0.008109     -0.004081
      0.89095      5.59380      3.22837        -0.000702     -0.011533      0.001966
      0.84326      5.52775     12.25592         0.006519     -0.001859      0.011210
      0.85400     14.56950      3.16584        -0.000070     -0.010451      0.002210
      0.80642     14.50363     12.19335         0.007518     -0.000566      0.012687
      9.90465      5.54023      3.19869         0.005668     -0.005282     -0.006667
      9.85037      5.49324     12.19974         0.004893      0.007546      0.015756
      9.86771     14.51504      3.13586         0.005469     -0.000116     -0.002518
      9.81355     14.46907     12.13747         0.004881      0.007213      0.013898
      0.78620      3.23861      5.75836         0.002027     -0.001482      0.003649
      0.73646      3.17627     14.77773         0.001766     -0.004801      0.018310
      0.74943     12.21422      5.69577         0.002392     -0.000696      0.003902
      0.69980     12.15214     14.71516         0.001016     -0.003593      0.018705
      9.86239      3.21964      5.65027        -0.003986     -0.009108      0.012567
      9.74519      3.14498     14.72724        -0.008527     -0.019047      0.015891
      9.82596     12.19367      5.58756        -0.009433     -0.002843      0.017337
      9.70858     12.12074     14.66478        -0.008004     -0.018767      0.014842
      3.26226      7.90722      3.28026         0.022602     -0.022023      0.013771
      3.20659      7.84069     12.29632         0.008874     -0.004370      0.000281
      3.22522     16.88356      3.21762         0.022745     -0.022157      0.012819
      3.16963     16.81686     12.23375         0.009675     -0.002682     -0.000253
     12.26434      7.84856      3.23695         0.008037     -0.007186     -0.000942
     12.20397      7.82849     12.23408         0.004243      0.011564     -0.000275
     12.22841     16.82481      3.17404         0.004224     -0.007664      0.000325
     12.16723     16.80489     12.17167         0.004914      0.011164     -0.001713
      5.75021      8.04843      5.58927         0.015676      0.025787      0.030345
      5.67829      7.95214     14.61143         0.008700      0.006789     -0.004662
      5.71309     17.02484      5.52677         0.016329      0.026786      0.028603
      5.64151     16.92840     14.54874         0.009007      0.008546     -0.004010
     14.74677      7.97360      5.53258         0.021800     -0.000842     -0.020910
     14.67855      7.91559     14.54664         0.000626      0.005226      0.003854
     14.71074     16.94980      5.47051         0.020746      0.001942     -0.020801
     14.64211     16.89175     14.48403        -0.000563      0.006559      0.003538
      3.27801      0.93969      5.67907         0.003227      0.009800     -0.008013
      3.23929      0.87388     14.69563         0.007747      0.003395     -0.015681
      3.24167      9.91583      5.61649         0.002113      0.011407     -0.009073
      3.20253      9.85023     14.63306         0.008426      0.004561     -0.015480
     12.26334      0.85905      5.64509        -0.007308     -0.020476      0.009239
     12.23283      0.83533     14.65590         0.007095      0.001149     -0.012704
     12.22563      9.83446      5.58184        -0.004697     -0.018384      0.012612
     12.19608      9.81151     14.59345         0.006410      0.001938     -0.013569
      5.72857      0.82532      3.25873         0.019652     -0.003004      0.004868
      5.68876      0.71772     12.26333         0.010893      0.001773     -0.010047
      5.69255      9.80115      3.19616         0.019101      0.000164      0.004747
      5.65192      9.69397     12.20068         0.012318      0.003262     -0.008928
     14.74098      0.75869      3.20304        -0.014715     -0.001498      0.017678
     14.68840      0.70675     12.22465         0.002359     -0.002722     -0.007503
     14.70351      9.73471      3.14069        -0.012594      0.000553      0.018333
     14.65163      9.68299     12.16205         0.001886     -0.002070     -0.008465
      7.67752      7.73735      3.50304         0.008883      0.025494     -0.029091
      7.63355      7.63454     12.55767         0.009347      0.003637     -0.001569
      7.64022     16.71369      3.44025         0.011511      0.024363     -0.027633
      7.59692     16.61095     12.49524         0.008601      0.003679     -0.000895
     16.70045      7.67780      3.46846        -0.005961     -0.015450     -0.006943
     16.64271      7.60997     12.50203         0.008144      0.003302     -0.013303
     16.66393     16.65393      3.40585        -0.006793     -0.013965     -0.005573
     16.60602     16.58621     12.43956         0.008890      0.003438     -0.013061
      1.17123      1.16531      3.37410        -0.001413      0.034744     -0.015212
      1.11330      1.10550     12.40118         0.015232     -0.003083     -0.005162
      1.13447     10.14169      3.31133        -0.001752      0.034063     -0.014489
      1.07668     10.08184     12.33851         0.014258     -0.002323     -0.006045
     10.15077      1.09140      3.29813         0.014293      0.008630     -0.028087
     10.10981      1.07664     12.34782         0.009187     -0.005115      0.019110
     10.11433     10.06645      3.23459         0.009344      0.011069     -0.024352
     10.07317     10.05279     12.28508         0.007689     -0.005394      0.018387
      1.09292      7.79208      5.48766        -0.017375     -0.000814      0.019700
      1.04404      7.72940     14.50995        -0.011497      0.010688      0.010467
      1.05605     16.76841      5.42500        -0.016156     -0.001133      0.020573
      1.00722     16.70559     14.44736        -0.010554      0.011492      0.009894
     10.04678      7.74710      5.46666        -0.001987      0.029030      0.011801
     10.05306      7.68404     14.45467        -0.034528      0.009586     -0.000259
     10.00978     16.72352      5.40351         0.000030      0.028206      0.013638
     10.01620     16.66031     14.39184        -0.032928      0.010077     -0.000291
      7.70231      1.15355      5.31436        -0.018560     -0.000333     -0.005078
      7.61887      1.08387     14.32431        -0.011400      0.010882     -0.009260
      7.66628     10.12870      5.25191        -0.018308      0.003166     -0.004590
      7.58212     10.06011     14.26190        -0.011576      0.010218     -0.008766
     16.69415      1.10136      5.25341        -0.020017      0.021421     -0.002492
     16.63700      1.03908     14.28058        -0.018226      0.016997     -0.004989
     16.65722     10.07748      5.19094        -0.020849      0.022131     -0.003061
     16.60024     10.01542     14.21812        -0.019183      0.016711     -0.005471
      3.61588      7.57474      7.65746         0.010110     -0.019285     -0.000964
      3.54633      7.54954     16.71728        -0.002021     -0.006859      0.006815
      3.57900     16.55113      7.59522         0.011430     -0.018049     -0.002649
      3.50967     16.52563     16.65442        -0.002571     -0.006004      0.006577
     12.62173      7.55979      7.65682         0.014329     -0.006154     -0.004173
     12.55798      7.51137     16.66716        -0.006866     -0.009094      0.001164
     12.58546     16.53631      7.59470         0.014506     -0.004914     -0.003237
     12.52143     16.48755     16.60420        -0.006483     -0.009005      0.001405
      3.35578      1.14921      1.17915        -0.034805      0.006388     -0.006660
      3.28675      1.05973     10.19056        -0.006225     -0.002421     -0.023369
      3.31880     10.12536      1.11691        -0.034204      0.006336     -0.007869
      3.24992     10.03585     10.12772        -0.008532     -0.003662     -0.022627
     12.35662      1.10080      1.12152        -0.002407     -0.007938      0.003374
     12.29020      1.03588     10.12113        -0.005481     -0.009256     -0.009886
     12.31919     10.07682      1.05962        -0.000053     -0.007288      0.001023
     12.25278     10.01168     10.05857         0.000071     -0.007537     -0.013085
      5.48712      1.09244      7.88910        -0.008742     -0.006958      0.014072
      5.45491      1.02820     16.90143         0.019207     -0.011213      0.001631
      5.45069     10.06849      7.82633        -0.007565     -0.007081      0.014140
      5.41863     10.00426     16.83900         0.018269     -0.010945      0.001660
     14.49908      1.08345      7.79766         0.008123     -0.004962     -0.007036
     14.46325      0.99535     16.84059         0.011196     -0.008710      0.009552
     14.46235     10.05873      7.73412         0.005000     -0.000740     -0.002405
     14.42658      9.97165     16.77820         0.011279     -0.010298      0.010024
      5.36818      7.69803      1.08246         0.001303     -0.014384      0.003451
      5.33508      7.62006     10.08052        -0.012926      0.007296      0.010917
      5.33081     16.67434      1.01957         0.002301     -0.012909      0.004434
      5.29812     16.59625     10.01812        -0.013817      0.007997      0.011253
     14.37720      7.64789      1.03240         0.005893     -0.008889      0.009350
     14.35077      7.59986     10.04975        -0.006862      0.014762     -0.000827
     14.34107     16.62385      0.96921         0.002403     -0.006914      0.011203
     14.31415     16.57642      9.98763        -0.005871      0.013024     -0.002839
      7.73165      3.47624      7.71966         0.015063     -0.010147      0.041449
      7.68281      3.47277     16.71199         0.011154      0.002613      0.002778
      7.69451     12.45112      7.65751         0.016383     -0.008484      0.039942
      7.64612     12.44846     16.64910         0.010812      0.002633      0.002856
     16.74155      3.49456      7.63705         0.016014     -0.012791     -0.003491
     16.69208      3.43520     16.65692         0.000491     -0.003847     -0.000626
     16.70485     12.47028      7.57431         0.015932     -0.012660     -0.002892
     16.65534     12.41110     16.59435         0.000730     -0.004012     -0.000494
      1.15556      3.46965      1.22854         0.001377     -0.000567      0.013392
      1.10099      3.40220     10.25389         0.013738      0.004241      0.010256
      1.11890     12.44568      1.16608         0.000783     -0.000943      0.013443
      1.06432     12.37822     10.19137         0.013010      0.003809      0.010880
     10.15063      3.42529      1.18496         0.018838     -0.004234     -0.007027
     10.09597      3.36644     10.19895        -0.003378     -0.000935      0.000633
     10.11412     12.40006      1.12228         0.017621      0.001458     -0.006855
     10.05897     12.34187     10.13703         0.000949      0.005005     -0.005307
      7.90778      5.40859      1.15912         0.005256     -0.000321     -0.025311
      7.85844      5.33132     10.16332         0.011408     -0.016025     -0.026957
      7.87082     14.38355      1.09615         0.005072      0.002822     -0.023658
      7.82120     14.30696     10.10088         0.011306     -0.016109     -0.026061
     16.91314      5.36645      1.09329         0.011732      0.001087     -0.003808
     16.86517      5.30059     10.12060         0.010253     -0.001316     -0.003498
     16.87648     14.34199      1.03054         0.010439      0.002439     -0.003466
     16.82849     14.27645     10.05809         0.010101     -0.000202     -0.003551
      1.06934      5.34662      7.71464        -0.007073     -0.011520     -0.010067
      1.01997      5.28089     16.73281         0.012821     -0.016442     -0.009447
      1.03268     14.32234      7.65215        -0.006435     -0.011018     -0.010629
      0.98343     14.25670     16.67017         0.012666     -0.015684     -0.009463
     10.07002      5.36796      7.71415        -0.026855     -0.011564      0.006456
     10.02102      5.24545     16.68703         0.000357     -0.011273     -0.002921
     10.03280     14.34300      7.65166        -0.025890     -0.014472      0.007173
      9.98450     14.22094     16.62456        -0.000658     -0.009873     -0.004516
      8.90868      4.41063      6.67222        -0.024741      0.061196     -0.033141
      8.87170     13.38483      6.60967        -0.012681      0.066578     -0.031966
 -----------------------------------------------------------------------------------
    total drift:                               -0.052488      0.035248     -0.026838


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.09543023 eV

  energy  without entropy=    -2609.02631183  energy(sigma->0) =    -2609.06087103
 
 d Force = 0.2976179E-03[-0.760E-03, 0.136E-02]  d Energy = 0.5653622E-03-0.268E-03
 d Force = 0.1955912E+01[ 0.192E+01, 0.199E+01]  d Ewald  = 0.3460086E+01-0.150E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0668: real time    1.1414


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4309: real time    0.5017
    FEWALD:  cpu time    0.0290: real time    0.0308
    GENKIN:  cpu time    0.1140: real time    0.1135
    ORTHCH:  cpu time  126.9837: real time  129.4760
    CHARGE:  cpu time   15.1247: real time   15.1394
     LOOP+:  cpu time10751.4145: real time10974.7190


--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0288
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  492.0692: real time  503.0655
    CORREC:  cpu time  118.9449: real time  120.1868
    CHARGE:  cpu time   15.0757: real time   15.1214
    --------------------------------------------
      LOOP:  cpu time  627.9075: real time  640.2069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3367397E+00  (-0.1936926E+00)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9753837 magnetization     201.5153131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123293.85595495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.93916536
  PAW double counting   =    309766.77406844  -316174.54579719
  entropy T*S    EENTRO =        -0.06868407
  eigenvalues    EBANDS =    -40502.19447582
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.75863357 eV

  energy without entropy =    -2608.68994950  energy(sigma->0) =    -2608.72429153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0278: real time    1.0362
    SETDIJ:  cpu time    0.0670: real time    0.0666
    TRIAL :  cpu time  490.5044: real time  502.5672
    CORREC:  cpu time  114.4556: real time  120.0939
    CHARGE:  cpu time   15.0577: real time   15.0796
    --------------------------------------------
      LOOP:  cpu time  621.1266: real time  638.8971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1932882E+00  (-0.5494364E-01)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9796778 magnetization     201.5164656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123297.73164638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14026492
  PAW double counting   =    309768.24045775  -316176.68232778
  entropy T*S    EENTRO =        -0.06796700
  eigenvalues    EBANDS =    -40498.04346523
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.95192179 eV

  energy without entropy =    -2608.88395479  energy(sigma->0) =    -2608.91793829


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0118: real time    1.0236
    SETDIJ:  cpu time    0.0650: real time    0.0662
    TRIAL :  cpu time  494.4058: real time  502.9899
    CORREC:  cpu time  114.5976: real time  120.1510
    CHARGE:  cpu time   15.0537: real time   15.0971
    --------------------------------------------
      LOOP:  cpu time  625.1490: real time  639.3746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5419494E-01  (-0.5173794E-01)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9718668 magnetization     201.5160735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123298.25119140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17106950
  PAW double counting   =    309766.96224613  -316175.44875270
  entropy T*S    EENTRO =        -0.07041362
  eigenvalues    EBANDS =    -40497.56500025
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.00611673 eV

  energy without entropy =    -2608.93570311  energy(sigma->0) =    -2608.97090992


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0268
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  492.5411: real time  503.2443
    CORREC:  cpu time  119.0939: real time  120.3763
    CHARGE:  cpu time   15.1357: real time   15.1669
    --------------------------------------------
      LOOP:  cpu time  627.8635: real time  639.9288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5154643E-01  (-0.2023029E-01)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9669215 magnetization     201.5163297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123296.00609096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.12730310
  PAW double counting   =    309763.00790126  -316171.28505216
  entropy T*S    EENTRO =        -0.06828079
  eigenvalues    EBANDS =    -40500.02478977
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.05766316 eV

  energy without entropy =    -2608.98938237  energy(sigma->0) =    -2609.02352276


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0388: real time    1.0461
    SETDIJ:  cpu time    0.0670: real time    0.0667
    TRIAL :  cpu time  493.0970: real time  503.2062
    CORREC:  cpu time  110.2202: real time  120.2507
    CHARGE:  cpu time   15.0767: real time   15.1137
    --------------------------------------------
      LOOP:  cpu time  619.5048: real time  639.7334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2006253E-01  (-0.1066992E-01)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9665907 magnetization     201.5160961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123295.49075773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09623766
  PAW double counting   =    309760.87265003  -316169.05160729
  entropy T*S    EENTRO =        -0.06844882
  eigenvalues    EBANDS =    -40500.62944657
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.07772569 eV

  energy without entropy =    -2609.00927687  energy(sigma->0) =    -2609.04350128


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0268
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  490.3555: real time  502.7586
    CORREC:  cpu time  114.5976: real time  120.2594
    CHARGE:  cpu time   15.1047: real time   15.1202
    --------------------------------------------
      LOOP:  cpu time  621.1566: real time  639.2777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1066985E-01  (-0.5671545E-02)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9674016 magnetization     201.5157577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123295.55075201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.08390265
  PAW double counting   =    309760.64894656  -316168.87657511
  entropy T*S    EENTRO =        -0.06884584
  eigenvalues    EBANDS =    -40500.51894781
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08839554 eV

  energy without entropy =    -2609.01954969  energy(sigma->0) =    -2609.05397262


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0248: real time    1.0319
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  492.5341: real time  502.8380
    CORREC:  cpu time  110.4212: real time  120.4231
    CHARGE:  cpu time   15.2017: real time   15.2152
    --------------------------------------------
      LOOP:  cpu time  619.2599: real time  639.6245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5676543E-02  (-0.2431049E-02)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9678021 magnetization     201.5150367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123295.86522846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.08299034
  PAW double counting   =    309760.53976484  -316168.81203444
  entropy T*S    EENTRO =        -0.06897061
  eigenvalues    EBANDS =    -40500.16419752
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09407208 eV

  energy without entropy =    -2609.02510147  energy(sigma->0) =    -2609.05958678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0458: real time    1.0529
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  495.1917: real time  503.0056
    CORREC:  cpu time  109.9093: real time  120.0284
    CHARGE:  cpu time   15.0617: real time   15.0941
    --------------------------------------------
      LOOP:  cpu time  621.2796: real time  639.2939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2431723E-02  (-0.1807331E-02)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9677466 magnetization     201.5144611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123296.03556468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.08889124
  PAW double counting   =    309759.89455041  -316168.14396128
  entropy T*S    EENTRO =        -0.06851663
  eigenvalues    EBANDS =    -40500.02492789
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09650380 eV

  energy without entropy =    -2609.02798717  energy(sigma->0) =    -2609.06224549


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0260
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  496.2396: real time  503.2569
    CORREC:  cpu time  110.0513: real time  120.1358
    CHARGE:  cpu time   14.9957: real time   15.0627
    --------------------------------------------
      LOOP:  cpu time  622.3724: real time  639.5958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1810163E-02  (-0.9904050E-03)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9676738 magnetization     201.5141053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123296.24199555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09438725
  PAW double counting   =    309759.30454341  -316167.51242990
  entropy T*S    EENTRO =        -0.06878347
  eigenvalues    EBANDS =    -40499.86778155
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09831397 eV

  energy without entropy =    -2609.02953049  energy(sigma->0) =    -2609.06392223


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0259
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  493.6230: real time  502.9681
    CORREC:  cpu time  114.5926: real time  120.1993
    CHARGE:  cpu time   15.1117: real time   15.1534
    --------------------------------------------
      LOOP:  cpu time  624.4141: real time  639.4600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9903893E-03  (-0.5937573E-03)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9675930 magnetization     201.5139968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123296.26750876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09621895
  PAW double counting   =    309759.67801564  -316167.86962765
  entropy T*S    EENTRO =        -0.06880317
  eigenvalues    EBANDS =    -40499.86109806
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09930436 eV

  energy without entropy =    -2609.03050119  energy(sigma->0) =    -2609.06490277


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0308: real time    1.0365
    SETDIJ:  cpu time    0.0650: real time    0.0669
    TRIAL :  cpu time  493.7909: real time  503.1929
    CORREC:  cpu time  114.2496: real time  119.8310
    CHARGE:  cpu time   15.0727: real time   15.1261
    --------------------------------------------
      LOOP:  cpu time  624.2181: real time  639.3051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5928082E-03  (-0.5724063E-03)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9675078 magnetization     201.5140002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123296.28505231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09657375
  PAW double counting   =    309760.33809534  -316168.52540174
  entropy T*S    EENTRO =        -0.06872561
  eigenvalues    EBANDS =    -40499.84878804
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09989716 eV

  energy without entropy =    -2609.03117156  energy(sigma->0) =    -2609.06553436


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0238
    SETDIJ:  cpu time    0.0660: real time    0.0671
    TRIAL :  cpu time  491.8802: real time  502.7927
    CORREC:  cpu time  118.9959: real time  120.3090
    CHARGE:  cpu time   15.2977: real time   15.3201
    --------------------------------------------
      LOOP:  cpu time  627.2596: real time  639.5598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5729243E-03  (-0.1578128E-03)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9673554 magnetization     201.5140543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123296.25475610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09597717
  PAW double counting   =    309761.46592729  -316169.65793674
  entropy T*S    EENTRO =        -0.06871907
  eigenvalues    EBANDS =    -40499.87443510
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10047009 eV

  energy without entropy =    -2609.03175101  energy(sigma->0) =    -2609.06611055


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0262
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  492.0542: real time  502.4852
    CORREC:  cpu time  114.6016: real time  120.1684
    CHARGE:  cpu time   14.9547: real time   14.9749
    --------------------------------------------
      LOOP:  cpu time  622.7003: real time  638.7718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1576437E-03  (-0.1835757E-03)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9670289 magnetization     201.5141657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123296.23321185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09529197
  PAW double counting   =    309761.71482483  -316169.90708632
  entropy T*S    EENTRO =        -0.06877912
  eigenvalues    EBANDS =    -40499.89520628
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10062773 eV

  energy without entropy =    -2609.03184861  energy(sigma->0) =    -2609.06623817


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0288: real time    1.0381
    SETDIJ:  cpu time    0.0660: real time    0.0661
    TRIAL :  cpu time  492.3691: real time  502.8360
    CORREC:  cpu time  114.6546: real time  120.3348
    CHARGE:  cpu time   15.1227: real time   15.1488
    --------------------------------------------
      LOOP:  cpu time  623.2603: real time  639.4763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1837277E-03  (-0.5419687E-04)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9669092 magnetization     201.5142376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123296.19073680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09415696
  PAW double counting   =    309761.83832056  -316170.02798047
  entropy T*S    EENTRO =        -0.06872458
  eigenvalues    EBANDS =    -40499.93927159
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10081146 eV

  energy without entropy =    -2609.03208688  energy(sigma->0) =    -2609.06644917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0246
    SETDIJ:  cpu time    0.0660: real time    0.0670
    TRIAL :  cpu time  490.5974: real time  502.2386
    CORREC:  cpu time  114.6726: real time  120.3474
    EDDIAG:  cpu time   91.2921: real time   92.3941
    CHARGE:  cpu time   15.1567: real time   15.1824
    --------------------------------------------
      LOOP:  cpu time  712.8056: real time  731.3027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5418755E-04  (-0.4513142E-04)
 number of electron    2882.0000200 magnetization     318.0000066
 augmentation part      857.9668308 magnetization     201.5143289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.43427953
  Ewald energy   TEWEN  =   -170659.93105209
  -Hartree energ DENC   =   -123296.19122988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09437198
  PAW double counting   =    309761.73505765  -316169.92155458
  entropy T*S    EENTRO =        -0.06868607
  eigenvalues    EBANDS =    -40499.94226524
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10086565 eV

  energy without entropy =    -2609.03217957  energy(sigma->0) =    -2609.06652261


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.5587


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6848       2 -43.6639       3 -43.6824       4 -43.6625       5 -43.7024
       6 -43.7507       7 -43.6960       8 -43.7510       9 -46.0006      10 -46.0396
      11 -46.0063      12 -46.0414      13 -45.9403      14 -45.9208      15 -45.9425
      16 -45.9218      17 -46.0776      18 -45.8511      19 -46.0738      20 -45.8506
      21 -45.8554      22 -45.8275      23 -45.8538      24 -45.8256      25 -45.9081
      26 -45.8579      27 -45.9099      28 -45.8594      29 -46.0383      30 -45.8630
      31 -46.0458      32 -45.8650      33 -45.8892      34 -45.6661      35 -45.8932
      36 -45.6673      37 -45.6715      38 -45.6306      39 -45.6759      40 -45.6314
      41 -45.5810      42 -45.5344      43 -45.5790      44 -45.5331      45 -45.7031
      46 -45.5627      47 -45.7015      48 -45.5616      49 -45.6214      50 -45.6244
      51 -45.6233      52 -45.6255      53 -45.6663      54 -45.6390      55 -45.6725
      56 -45.6414      57 -45.6752      58 -45.6261      59 -45.6736      60 -45.6246
      61 -45.5767      62 -45.5879      63 -45.5728      64 -45.5877      65 -82.4205
      66 -82.3914      67 -82.4192      68 -82.3917      69 -82.4285      70 -82.4571
      71 -82.4286      72 -82.4617      73 -82.3971      74 -82.4765      75 -82.3966
      76 -82.4789      77 -82.3502      78 -82.3496      79 -82.3502      80 -82.3503
      81 -82.4668      82 -82.3998      83 -82.4624      84 -82.3991      85 -82.3732
      86 -82.3558      87 -82.3716      88 -82.3551      89 -82.3907      90 -82.4010
      91 -82.4044      92 -82.4020      93 -82.3738      94 -82.3613      95 -82.3758
      96 -82.3621      97 -82.3960      98 -82.3593      99 -82.4022     100 -82.3609
     101 -82.3051     102 -82.3378     103 -82.3102     104 -82.3381     105 -82.3908
     106 -82.3637     107 -82.3938     108 -82.3664     109 -82.3183     110 -82.3501
     111 -82.3214     112 -82.3511     113 -82.3866     114 -82.3074     115 -82.3810
     116 -82.3062     117 -82.3557     118 -82.3055     119 -82.3536     120 -82.3067
     121 -82.3735     122 -82.3536     123 -82.3676     124 -82.3519     125 -82.2428
     126 -82.3584     127 -82.2306     128 -82.3577     129 -76.4694     130 -76.3828
     131 -76.4737     132 -76.3844     133 -76.3537     134 -76.3470     135 -76.3564
     136 -76.3478     137 -76.4254     138 -76.4144     139 -76.4252     140 -76.4144
     141 -76.5113     142 -76.5175     143 -76.5120     144 -76.5184     145 -76.3837
     146 -76.3838     147 -76.3665     148 -76.3520     149 -76.3668     150 -76.3518
     151 -76.4444     152 -76.3852     153 -76.4457     154 -76.3867     155 -76.3927
     156 -76.3618     157 -76.3948     158 -76.3634     159 -71.2520     160 -71.2560
     161 -71.2511     162 -71.2557     163 -71.2905     164 -71.4304     165 -71.2896
     166 -71.4301     167 -71.2955     168 -71.2028     169 -71.2956     170 -71.2029
     171 -71.2623     172 -71.2012     173 -71.2631     174 -71.2019     175 -72.3822
     176 -72.3915     177 -72.3821     178 -72.3902     179 -72.4507     180 -72.3796
     181 -72.4512     182 -72.3794     183 -72.4542     184 -72.3301     185 -72.4550
     186 -72.3309     187 -72.3066     188 -72.2925     189 -72.3076     190 -72.2927
     191 -72.3816     192 -72.4348     193 -72.3803     194 -72.4352     195 -72.3411
     196 -72.3401     197 -72.3406     198 -72.3407     199 -72.3621     200 -72.3578
     201 -72.3627     202 -72.3584     203 -72.3571     204 -72.4547     205 -72.3578
     206 -72.4560     207 -72.4236     208 -72.3147     209 -72.4227     210 -72.3146
     211 -72.2764     212 -72.2590     213 -72.2762     214 -72.2591     215 -73.0475
     216 -72.2897     217 -73.0490     218 -72.2906     219 -72.2693     220 -72.2580
     221 -72.2702     222 -72.2582     223 -72.2819     224 -72.2646     225 -72.2828
     226 -72.2650     227 -72.3930     228 -72.3258     229 -72.3946     230 -72.3265
     231 -72.3187     232 -72.3043     233 -72.3184     234 -72.3038     235 -73.0724
     236 -72.3413     237 -73.0720     238 -72.3413     239 -72.3865     240 -72.3463
     241 -72.3888     242 -72.3468     243 -72.3299     244 -72.3479     245 -72.3319
     246 -72.3482     247 -72.4080     248 -72.3099     249 -72.4095     250 -72.3108
     251 -72.3078     252 -72.2900     253 -72.3090     254 -72.2901     255 -72.4146
     256 -72.3714     257 -72.4130     258 -72.3703     259 -72.3999     260 -72.3675
     261 -72.3987     262 -72.3675     263 -72.3816     264 -72.3345     265 -72.3795
     266 -72.3339     267 -72.3140     268 -72.3014     269 -72.3128     270 -72.3015
     271 -72.4324     272 -72.3399     273 -72.4348     274 -72.3411     275 -72.2923
     276 -72.2811     277 -72.2937     278 -72.2816     279 -72.4011     280 -72.3798
     281 -72.3991     282 -72.3794     283 -72.4814     284 -72.4203     285 -72.4798
     286 -72.4203     287 -72.3505     288 -72.3291     289 -72.3522     290 -72.3298
     291 -72.4182     292 -72.3607     293 -72.4209     294 -72.3616     295 -72.4661
     296 -72.3370     297 -72.4647     298 -72.3358     299 -72.3001     300 -72.2824
     301 -72.2994     302 -72.2821     303 -72.4127     304 -72.3388     305 -72.4141
     306 -72.3403     307 -72.3720     308 -72.3215     309 -72.3733     310 -72.3222
     311 -72.4177     312 -72.4030     313 -72.4151     314 -72.4025     315 -72.3753
     316 -72.3978     317 -72.3742     318 -72.3980     319 -72.4168     320 -72.3591
     321 -72.4161     322 -72.3572     323 -72.3512     324 -72.3329     325 -72.3510
     326 -72.3324     327 -72.3123     328 -72.3186     329 -72.3146     330 -72.3197
     331 -72.2496     332 -72.2791     333 -72.2512     334 -72.2796     335 -73.0847
     336 -72.3206     337 -73.0847     338 -72.3202     339 -72.2836     340 -72.2815
     341 -72.2839     342 -72.2812     343 -72.4004     344 -72.3856     345 -72.3995
     346 -72.3857     347 -72.4342     348 -72.5333     349 -72.4339     350 -72.5338
     351 -72.3019     352 -72.4138     353 -72.3028     354 -72.4147     355 -72.2405
     356 -72.2375     357 -72.2407     358 -72.2378     359 -72.2908     360 -72.2944
     361 -72.2916     362 -72.2945     363 -73.0554     364 -72.3094     365 -73.0563
     366 -72.3097     367 -79.0430     368 -79.0449
 
 
 
 E-fermi :   2.8574     XC(G=0):  -8.9772     alpha+bet : -9.3130


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0489      1.00000
      2     -55.0471      1.00000
      3     -54.1951      1.00000
      4     -54.1927      1.00000
      5     -54.1881      1.00000
      6     -54.1833      1.00000
      7     -54.1715      1.00000
      8     -54.1671      1.00000
      9     -54.1604      1.00000
     10     -54.1603      1.00000
     11     -54.1599      1.00000
     12     -54.1575      1.00000
     13     -54.1559      1.00000
     14     -54.1546      1.00000
     15     -54.1545      1.00000
     16     -54.1502      1.00000
     17     -54.1431      1.00000
     18     -54.1403      1.00000
     19     -54.1396      1.00000
     20     -54.1358      1.00000
     21     -54.1353      1.00000
     22     -54.1329      1.00000
     23     -54.1327      1.00000
     24     -54.1317      1.00000
     25     -54.1295      1.00000
     26     -54.1266      1.00000
     27     -54.1255      1.00000
     28     -54.1255      1.00000
     29     -54.1235      1.00000
     30     -54.1234      1.00000
     31     -54.1198      1.00000
     32     -54.1196      1.00000
     33     -54.1188      1.00000
     34     -54.1178      1.00000
     35     -54.1167      1.00000
     36     -54.1165      1.00000
     37     -54.1153      1.00000
     38     -54.1152      1.00000
     39     -54.1148      1.00000
     40     -54.1142      1.00000
     41     -54.1135      1.00000
     42     -54.1111      1.00000
     43     -54.1105      1.00000
     44     -54.1090      1.00000
     45     -54.1081      1.00000
     46     -54.1075      1.00000
     47     -54.1004      1.00000
     48     -54.0982      1.00000
     49     -54.0978      1.00000
     50     -54.0975      1.00000
     51     -54.0974      1.00000
     52     -54.0956      1.00000
     53     -54.0948      1.00000
     54     -54.0946      1.00000
     55     -54.0937      1.00000
     56     -54.0933      1.00000
     57     -54.0929      1.00000
     58     -54.0929      1.00000
     59     -54.0923      1.00000
     60     -54.0919      1.00000
     61     -54.0919      1.00000
     62     -54.0918      1.00000
     63     -54.0915      1.00000
     64     -54.0903      1.00000
     65     -54.0875      1.00000
     66     -54.0874      1.00000
     67     -54.0867      1.00000
     68     -54.0867      1.00000
     69     -54.0856      1.00000
     70     -54.0854      1.00000
     71     -54.0849      1.00000
     72     -54.0847      1.00000
     73     -54.0847      1.00000
     74     -54.0846      1.00000
     75     -54.0840      1.00000
     76     -54.0831      1.00000
     77     -54.0809      1.00000
     78     -54.0809      1.00000
     79     -54.0789      1.00000
     80     -54.0784      1.00000
     81     -54.0778      1.00000
     82     -54.0767      1.00000
     83     -54.0763      1.00000
     84     -54.0760      1.00000
     85     -54.0751      1.00000
     86     -54.0747      1.00000
     87     -54.0737      1.00000
     88     -54.0731      1.00000
     89     -54.0718      1.00000
     90     -54.0713      1.00000
     91     -54.0709      1.00000
     92     -54.0688      1.00000
     93     -54.0681      1.00000
     94     -54.0677      1.00000
     95     -54.0670      1.00000
     96     -54.0667      1.00000
     97     -54.0665      1.00000
     98     -54.0628      1.00000
     99     -54.0624      1.00000
    100     -54.0622      1.00000
    101     -54.0618      1.00000
    102     -54.0611      1.00000
    103     -54.0611      1.00000
    104     -54.0606      1.00000
    105     -54.0592      1.00000
    106     -54.0584      1.00000
    107     -54.0565      1.00000
    108     -54.0562      1.00000
    109     -54.0559      1.00000
    110     -54.0556      1.00000
    111     -54.0548      1.00000
    112     -54.0544      1.00000
    113     -54.0540      1.00000
    114     -54.0526      1.00000
    115     -54.0523      1.00000
    116     -54.0515      1.00000
    117     -54.0497      1.00000
    118     -54.0494      1.00000
    119     -54.0484      1.00000
    120     -54.0480      1.00000
    121     -54.0479      1.00000
    122     -54.0478      1.00000
    123     -54.0471      1.00000
    124     -54.0469      1.00000
    125     -54.0467      1.00000
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    127     -54.0439      1.00000
    128     -54.0437      1.00000
    129     -54.0436      1.00000
    130     -54.0432      1.00000
    131     -54.0412      1.00000
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    140     -54.0345      1.00000
    141     -54.0334      1.00000
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    146     -54.0286      1.00000
    147     -54.0283      1.00000
    148     -54.0279      1.00000
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    150     -54.0267      1.00000
    151     -54.0250      1.00000
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    183     -53.9746      1.00000
    184     -53.9742      1.00000
    185     -53.9730      1.00000
    186     -53.9714      1.00000
    187     -53.9661      1.00000
    188     -53.9604      1.00000
    189     -53.9590      1.00000
    190     -53.9579      1.00000
    191     -53.9276      1.00000
    192     -53.9153      1.00000
    193     -53.8395      1.00000
    194     -53.8266      1.00000
    195     -38.6918      1.00000
    196     -38.6915      1.00000
    197     -38.6864      1.00000
    198     -38.6862      1.00000
    199     -38.6463      1.00000
    200     -38.6399      1.00000
    201     -38.6386      1.00000
    202     -38.6322      1.00000
    203     -38.6282      1.00000
    204     -38.6258      1.00000
    205     -38.6239      1.00000
    206     -38.6238      1.00000
    207     -38.6224      1.00000
    208     -38.6199      1.00000
    209     -38.6075      1.00000
    210     -38.6061      1.00000
    211     -38.6005      1.00000
    212     -38.5991      1.00000
    213     -38.5708      1.00000
    214     -38.5644      1.00000
    215     -38.5527      1.00000
    216     -38.5502      1.00000
    217     -38.5324      1.00000
    218     -38.5310      1.00000
    219     -37.2457      1.00000
    220     -37.2422      1.00000
    221     -37.2112      1.00000
    222     -37.2042      1.00000
    223     -37.1959      1.00000
    224     -37.1940      1.00000
    225     -37.1597      1.00000
    226     -37.1543      1.00000
    227     -37.0956      1.00000
    228     -37.0935      1.00000
    229     -37.0773      1.00000
    230     -37.0763      1.00000
    231     -37.0704      1.00000
    232     -37.0688      1.00000
    233     -37.0669      1.00000
    234     -37.0632      1.00000
    235     -37.0294      1.00000
    236     -37.0276      1.00000
    237     -37.0231      1.00000
    238     -37.0216      1.00000
    239     -37.0186      1.00000
    240     -37.0171      1.00000
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    242     -37.0161      1.00000
    243     -36.9924      1.00000
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    245     -36.8996      1.00000
    246     -36.8982      1.00000
    247     -36.8603      1.00000
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    250     -36.8509      1.00000
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    255     -36.8273      1.00000
    256     -36.8251      1.00000
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    258     -36.8112      1.00000
    259     -36.8112      1.00000
    260     -36.8094      1.00000
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    262     -36.8070      1.00000
    263     -36.8065      1.00000
    264     -36.8065      1.00000
    265     -36.7750      1.00000
    266     -36.7732      1.00000
    267     -36.7723      1.00000
    268     -36.7721      1.00000
    269     -36.7647      1.00000
    270     -36.7610      1.00000
    271     -36.7548      1.00000
    272     -36.7539      1.00000
    273     -36.7289      1.00000
    274     -36.7276      1.00000
    275     -31.4381      1.00000
    276     -31.4365      1.00000
    277     -31.4353      1.00000
    278     -31.4337      1.00000
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    280     -31.3989      1.00000
    281     -18.5439      1.00000
    282     -18.5409      1.00000
    283     -18.5149      1.00000
    284     -18.5114      1.00000
    285     -18.4875      1.00000
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    288     -18.4629      1.00000
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    290     -18.4510      1.00000
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    294     -18.4251      1.00000
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    300     -18.3695      1.00000
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   1691       7.2039      0.00000
   1692       7.2104      0.00000
   1693       7.2167      0.00000
   1694       7.2299      0.00000
   1695       7.2314      0.00000
   1696       7.2388      0.00000
   1697       7.2416      0.00000
   1698       7.2475      0.00000
   1699       7.2487      0.00000
   1700       7.2586      0.00000
   1701       7.2619      0.00000
   1702       7.2692      0.00000
   1703       7.2722      0.00000
   1704       7.2794      0.00000
   1705       7.2819      0.00000
   1706       7.2911      0.00000
   1707       7.4308      0.00000
   1708       7.4364      0.00000
   1709       7.4562      0.00000
   1710       7.4636      0.00000
   1711       7.4782      0.00000
   1712       7.4851      0.00000
   1713       7.4961      0.00000
   1714       7.5015      0.00000
   1715       7.5048      0.00000
   1716       7.5140      0.00000
   1717       7.5196      0.00000
   1718       7.5279      0.00000
   1719       7.5319      0.00000
   1720       7.5462      0.00000
   1721       7.5624      0.00000
   1722       7.5734      0.00000
   1723       7.5774      0.00000
   1724       7.5830      0.00000
   1725       7.5935      0.00000
   1726       7.5965      0.00000
   1727       7.6059      0.00000
   1728       7.6094      0.00000
   1729       7.6172      0.00000
   1730       7.6254      0.00000
   1731       7.6344      0.00000
   1732       7.6378      0.00000
   1733       7.6593      0.00000
   1734       7.6637      0.00000
   1735       7.6698      0.00000
   1736       7.6810      0.00000
   1737       7.6849      0.00000
   1738       7.6917      0.00000
   1739       7.6968      0.00000
   1740       7.7008      0.00000
   1741       7.7079      0.00000
   1742       7.7139      0.00000
   1743       7.7254      0.00000
   1744       7.7323      0.00000
   1745       7.7565      0.00000
   1746       7.7617      0.00000
   1747       7.7821      0.00000
   1748       7.8020      0.00000
   1749       7.8055      0.00000
   1750       7.8125      0.00000
   1751       7.8184      0.00000
   1752       7.8229      0.00000
   1753       7.8448      0.00000
   1754       7.8578      0.00000
   1755       7.9134      0.00000
   1756       7.9209      0.00000
   1757       7.9359      0.00000
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   1759       7.9977      0.00000
   1760       8.0092      0.00000
   1761       8.0242      0.00000
   1762       8.0340      0.00000
   1763       8.0458      0.00000
   1764       8.0510      0.00000
   1765       8.0541      0.00000
   1766       8.0696      0.00000
   1767       8.0772      0.00000
   1768       8.0859      0.00000
   1769       8.0909      0.00000
   1770       8.0990      0.00000
   1771       8.1024      0.00000
   1772       8.1187      0.00000
   1773       8.1295      0.00000
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   1793       8.3030      0.00000
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   1827       8.6200      0.00000
   1828       8.6257      0.00000
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   1831       8.6685      0.00000
   1832       8.6835      0.00000
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   1890       9.3111      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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     21     -54.1353      1.00000
     22     -54.1329      1.00000
     23     -54.1327      1.00000
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     25     -54.1295      1.00000
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     27     -54.1255      1.00000
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     31     -54.1198      1.00000
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   1523       1.5406      1.00000
   1524       1.5423      1.00000
   1525       1.5439      1.00000
   1526       1.5500      1.00000
   1527       1.5539      1.00000
   1528       1.5588      1.00000
   1529       1.5645      1.00000
   1530       1.5699      1.00000
   1531       1.5756      1.00000
   1532       1.5787      1.00000
   1533       1.5879      1.00000
   1534       1.5882      1.00000
   1535       1.5955      1.00000
   1536       1.5962      1.00000
   1537       1.6033      1.00000
   1538       1.6140      1.00000
   1539       1.6146      1.00000
   1540       1.6254      1.00000
   1541       1.6259      1.00000
   1542       1.6312      1.00000
   1543       1.6327      1.00000
   1544       1.6403      1.00000
   1545       1.6502      1.00000
   1546       1.6508      1.00000
   1547       1.6598      1.00000
   1548       1.6658      1.00000
   1549       1.6745      1.00000
   1550       1.6868      1.00000
   1551       1.6879      1.00000
   1552       1.6925      1.00000
   1553       1.7266      1.00000
   1554       1.7339      1.00000
   1555       1.7462      1.00000
   1556       1.7557      1.00000
   1557       1.7706      1.00000
   1558       1.7820      1.00000
   1559       1.7875      1.00000
   1560       1.7964      1.00000
   1561       1.8104      1.00000
   1562       1.8217      1.00000
   1563       1.8318      1.00000
   1564       1.8452      1.00000
   1565       1.8563      1.00000
   1566       1.8665      1.00000
   1567       1.8672      1.00000
   1568       1.8708      1.00000
   1569       1.8838      1.00000
   1570       1.8893      1.00000
   1571       1.9029      1.00000
   1572       1.9069      1.00000
   1573       1.9186      1.00000
   1574       1.9204      1.00000
   1575       1.9298      1.00000
   1576       1.9323      1.00000
   1577       1.9555      1.00000
   1578       1.9597      1.00000
   1579       1.9702      1.00000
   1580       1.9895      1.00000
   1581       2.0015      1.00000
   1582       2.0066      1.00000
   1583       2.0097      1.00000
   1584       2.0164      1.00000
   1585       2.0840      1.00000
   1586       2.0891      1.00000
   1587       2.1058      1.00000
   1588       2.1097      1.00000
   1589       2.1356      1.00000
   1590       2.1387      1.00000
   1591       2.1483      1.00000
   1592       2.1518      1.00000
   1593       2.1686      1.00000
   1594       2.1783      1.00000
   1595       2.1799      1.00000
   1596       2.1872      1.00000
   1597       2.1886      1.00000
   1598       2.1931      1.00000
   1599       2.1951      1.00000
   1600       2.2035      1.00000
   1601       4.5029      0.00000
   1602       4.8612      0.00000
   1603       4.8660      0.00000
   1604       4.9195      0.00000
   1605       4.9230      0.00000
   1606       4.9314      0.00000
   1607       4.9650      0.00000
   1608       4.9717      0.00000
   1609       5.2839      0.00000
   1610       5.2851      0.00000
   1611       5.3291      0.00000
   1612       5.5773      0.00000
   1613       5.5920      0.00000
   1614       5.6113      0.00000
   1615       5.6219      0.00000
   1616       5.7579      0.00000
   1617       5.8156      0.00000
   1618       5.8431      0.00000
   1619       5.8842      0.00000
   1620       5.8924      0.00000
   1621       5.9084      0.00000
   1622       5.9211      0.00000
   1623       5.9410      0.00000
   1624       5.9905      0.00000
   1625       5.9970      0.00000
   1626       6.0395      0.00000
   1627       6.0561      0.00000
   1628       6.0869      0.00000
   1629       6.1535      0.00000
   1630       6.2776      0.00000
   1631       6.3014      0.00000
   1632       6.3196      0.00000
   1633       6.3456      0.00000
   1634       6.3599      0.00000
   1635       6.3707      0.00000
   1636       6.3775      0.00000
   1637       6.4081      0.00000
   1638       6.4291      0.00000
   1639       6.4309      0.00000
   1640       6.4628      0.00000
   1641       6.5434      0.00000
   1642       6.5480      0.00000
   1643       6.6017      0.00000
   1644       6.6528      0.00000
   1645       6.6618      0.00000
   1646       6.6710      0.00000
   1647       6.6768      0.00000
   1648       6.6842      0.00000
   1649       6.6870      0.00000
   1650       6.7146      0.00000
   1651       6.7210      0.00000
   1652       6.7356      0.00000
   1653       6.8092      0.00000
   1654       6.8137      0.00000
   1655       6.8295      0.00000
   1656       6.8393      0.00000
   1657       6.8518      0.00000
   1658       6.8544      0.00000
   1659       6.8722      0.00000
   1660       6.8824      0.00000
   1661       6.8977      0.00000
   1662       6.8992      0.00000
   1663       6.9147      0.00000
   1664       6.9213      0.00000
   1665       6.9265      0.00000
   1666       6.9415      0.00000
   1667       6.9455      0.00000
   1668       6.9513      0.00000
   1669       6.9571      0.00000
   1670       6.9662      0.00000
   1671       6.9813      0.00000
   1672       6.9831      0.00000
   1673       7.0010      0.00000
   1674       7.0046      0.00000
   1675       7.0186      0.00000
   1676       7.0489      0.00000
   1677       7.0857      0.00000
   1678       7.1105      0.00000
   1679       7.1188      0.00000
   1680       7.1337      0.00000
   1681       7.1354      0.00000
   1682       7.1457      0.00000
   1683       7.1516      0.00000
   1684       7.1633      0.00000
   1685       7.1651      0.00000
   1686       7.1767      0.00000
   1687       7.1813      0.00000
   1688       7.1868      0.00000
   1689       7.1967      0.00000
   1690       7.2030      0.00000
   1691       7.2100      0.00000
   1692       7.2147      0.00000
   1693       7.2204      0.00000
   1694       7.2237      0.00000
   1695       7.2288      0.00000
   1696       7.2352      0.00000
   1697       7.2380      0.00000
   1698       7.2493      0.00000
   1699       7.2527      0.00000
   1700       7.2575      0.00000
   1701       7.2624      0.00000
   1702       7.2683      0.00000
   1703       7.2730      0.00000
   1704       7.2826      0.00000
   1705       7.2840      0.00000
   1706       7.2929      0.00000
   1707       7.4195      0.00000
   1708       7.4278      0.00000
   1709       7.4561      0.00000
   1710       7.4611      0.00000
   1711       7.4688      0.00000
   1712       7.4899      0.00000
   1713       7.4934      0.00000
   1714       7.5085      0.00000
   1715       7.5127      0.00000
   1716       7.5210      0.00000
   1717       7.5244      0.00000
   1718       7.5334      0.00000
   1719       7.5364      0.00000
   1720       7.5393      0.00000
   1721       7.5473      0.00000
   1722       7.5586      0.00000
   1723       7.5662      0.00000
   1724       7.5883      0.00000
   1725       7.5893      0.00000
   1726       7.5984      0.00000
   1727       7.6064      0.00000
   1728       7.6116      0.00000
   1729       7.6208      0.00000
   1730       7.6316      0.00000
   1731       7.6383      0.00000
   1732       7.6439      0.00000
   1733       7.6500      0.00000
   1734       7.6580      0.00000
   1735       7.6737      0.00000
   1736       7.6763      0.00000
   1737       7.6831      0.00000
   1738       7.6902      0.00000
   1739       7.6963      0.00000
   1740       7.7102      0.00000
   1741       7.7200      0.00000
   1742       7.7239      0.00000
   1743       7.7273      0.00000
   1744       7.7335      0.00000
   1745       7.7399      0.00000
   1746       7.7444      0.00000
   1747       7.7637      0.00000
   1748       7.7736      0.00000
   1749       7.7838      0.00000
   1750       7.7993      0.00000
   1751       7.8072      0.00000
   1752       7.8200      0.00000
   1753       7.8309      0.00000
   1754       7.8943      0.00000
   1755       7.9335      0.00000
   1756       7.9457      0.00000
   1757       7.9657      0.00000
   1758       7.9808      0.00000
   1759       7.9982      0.00000
   1760       8.0119      0.00000
   1761       8.0242      0.00000
   1762       8.0355      0.00000
   1763       8.0477      0.00000
   1764       8.0535      0.00000
   1765       8.0658      0.00000
   1766       8.0727      0.00000
   1767       8.0793      0.00000
   1768       8.0897      0.00000
   1769       8.1011      0.00000
   1770       8.1224      0.00000
   1771       8.1291      0.00000
   1772       8.1375      0.00000
   1773       8.1412      0.00000
   1774       8.1543      0.00000
   1775       8.1585      0.00000
   1776       8.1622      0.00000
   1777       8.1733      0.00000
   1778       8.1810      0.00000
   1779       8.1836      0.00000
   1780       8.1967      0.00000
   1781       8.2029      0.00000
   1782       8.2075      0.00000
   1783       8.2169      0.00000
   1784       8.2205      0.00000
   1785       8.2260      0.00000
   1786       8.2413      0.00000
   1787       8.2447      0.00000
   1788       8.2588      0.00000
   1789       8.2621      0.00000
   1790       8.2677      0.00000
   1791       8.2752      0.00000
   1792       8.2835      0.00000
   1793       8.2898      0.00000
   1794       8.2961      0.00000
   1795       8.2994      0.00000
   1796       8.3164      0.00000
   1797       8.3306      0.00000
   1798       8.3333      0.00000
   1799       8.3442      0.00000
   1800       8.3517      0.00000
   1801       8.3561      0.00000
   1802       8.3615      0.00000
   1803       8.3757      0.00000
   1804       8.3832      0.00000
   1805       8.3933      0.00000
   1806       8.4057      0.00000
   1807       8.4098      0.00000
   1808       8.4240      0.00000
   1809       8.4288      0.00000
   1810       8.4330      0.00000
   1811       8.4407      0.00000
   1812       8.4608      0.00000
   1813       8.4677      0.00000
   1814       8.4827      0.00000
   1815       8.4900      0.00000
   1816       8.5041      0.00000
   1817       8.5237      0.00000
   1818       8.5327      0.00000
   1819       8.5446      0.00000
   1820       8.5561      0.00000
   1821       8.5635      0.00000
   1822       8.5805      0.00000
   1823       8.5976      0.00000
   1824       8.5985      0.00000
   1825       8.6162      0.00000
   1826       8.6265      0.00000
   1827       8.6265      0.00000
   1828       8.6380      0.00000
   1829       8.6507      0.00000
   1830       8.6627      0.00000
   1831       8.6776      0.00000
   1832       8.6886      0.00000
   1833       8.7035      0.00000
   1834       8.7113      0.00000
   1835       8.7262      0.00000
   1836       8.7294      0.00000
   1837       8.7499      0.00000
   1838       8.7590      0.00000
   1839       8.7631      0.00000
   1840       8.7810      0.00000
   1841       8.7879      0.00000
   1842       8.8017      0.00000
   1843       8.8030      0.00000
   1844       8.8180      0.00000
   1845       8.8218      0.00000
   1846       8.8361      0.00000
   1847       8.8437      0.00000
   1848       8.8492      0.00000
   1849       8.8702      0.00000
   1850       8.8806      0.00000
   1851       8.8878      0.00000
   1852       8.8967      0.00000
   1853       8.9093      0.00000
   1854       8.9218      0.00000
   1855       8.9313      0.00000
   1856       8.9439      0.00000
   1857       8.9507      0.00000
   1858       8.9602      0.00000
   1859       8.9722      0.00000
   1860       8.9787      0.00000
   1861       8.9929      0.00000
   1862       9.0071      0.00000
   1863       9.0082      0.00000
   1864       9.0234      0.00000
   1865       9.0297      0.00000
   1866       9.0360      0.00000
   1867       9.0499      0.00000
   1868       9.0661      0.00000
   1869       9.0695      0.00000
   1870       9.0782      0.00000
   1871       9.0843      0.00000
   1872       9.0973      0.00000
   1873       9.1079      0.00000
   1874       9.1159      0.00000
   1875       9.1332      0.00000
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   1877       9.1507      0.00000
   1878       9.1584      0.00000
   1879       9.1735      0.00000
   1880       9.1891      0.00000
   1881       9.1917      0.00000
   1882       9.1942      0.00000
   1883       9.2116      0.00000
   1884       9.2249      0.00000
   1885       9.2317      0.00000
   1886       9.2491      0.00000
   1887       9.2669      0.00000
   1888       9.2836      0.00000
   1889       9.3058      0.00000
   1890       9.3259      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0489      1.00000
      2     -55.0471      1.00000
      3     -54.1951      1.00000
      4     -54.1927      1.00000
      5     -54.1881      1.00000
      6     -54.1833      1.00000
      7     -54.1715      1.00000
      8     -54.1671      1.00000
      9     -54.1604      1.00000
     10     -54.1603      1.00000
     11     -54.1599      1.00000
     12     -54.1575      1.00000
     13     -54.1559      1.00000
     14     -54.1546      1.00000
     15     -54.1545      1.00000
     16     -54.1502      1.00000
     17     -54.1431      1.00000
     18     -54.1403      1.00000
     19     -54.1396      1.00000
     20     -54.1358      1.00000
     21     -54.1353      1.00000
     22     -54.1329      1.00000
     23     -54.1327      1.00000
     24     -54.1317      1.00000
     25     -54.1295      1.00000
     26     -54.1266      1.00000
     27     -54.1255      1.00000
     28     -54.1255      1.00000
     29     -54.1235      1.00000
     30     -54.1234      1.00000
     31     -54.1198      1.00000
     32     -54.1196      1.00000
     33     -54.1188      1.00000
     34     -54.1178      1.00000
     35     -54.1167      1.00000
     36     -54.1165      1.00000
     37     -54.1153      1.00000
     38     -54.1152      1.00000
     39     -54.1148      1.00000
     40     -54.1142      1.00000
     41     -54.1135      1.00000
     42     -54.1111      1.00000
     43     -54.1105      1.00000
     44     -54.1090      1.00000
     45     -54.1081      1.00000
     46     -54.1075      1.00000
     47     -54.1004      1.00000
     48     -54.0982      1.00000
     49     -54.0978      1.00000
     50     -54.0975      1.00000
     51     -54.0974      1.00000
     52     -54.0956      1.00000
     53     -54.0948      1.00000
     54     -54.0946      1.00000
     55     -54.0937      1.00000
     56     -54.0933      1.00000
     57     -54.0929      1.00000
     58     -54.0929      1.00000
     59     -54.0923      1.00000
     60     -54.0919      1.00000
     61     -54.0919      1.00000
     62     -54.0918      1.00000
     63     -54.0915      1.00000
     64     -54.0903      1.00000
     65     -54.0875      1.00000
     66     -54.0874      1.00000
     67     -54.0867      1.00000
     68     -54.0867      1.00000
     69     -54.0856      1.00000
     70     -54.0854      1.00000
     71     -54.0849      1.00000
     72     -54.0847      1.00000
     73     -54.0847      1.00000
     74     -54.0846      1.00000
     75     -54.0840      1.00000
     76     -54.0831      1.00000
     77     -54.0809      1.00000
     78     -54.0809      1.00000
     79     -54.0789      1.00000
     80     -54.0784      1.00000
     81     -54.0778      1.00000
     82     -54.0767      1.00000
     83     -54.0763      1.00000
     84     -54.0760      1.00000
     85     -54.0751      1.00000
     86     -54.0747      1.00000
     87     -54.0737      1.00000
     88     -54.0731      1.00000
     89     -54.0718      1.00000
     90     -54.0713      1.00000
     91     -54.0709      1.00000
     92     -54.0688      1.00000
     93     -54.0681      1.00000
     94     -54.0677      1.00000
     95     -54.0670      1.00000
     96     -54.0667      1.00000
     97     -54.0665      1.00000
     98     -54.0628      1.00000
     99     -54.0624      1.00000
    100     -54.0622      1.00000
    101     -54.0618      1.00000
    102     -54.0611      1.00000
    103     -54.0611      1.00000
    104     -54.0606      1.00000
    105     -54.0592      1.00000
    106     -54.0584      1.00000
    107     -54.0565      1.00000
    108     -54.0562      1.00000
    109     -54.0559      1.00000
    110     -54.0556      1.00000
    111     -54.0548      1.00000
    112     -54.0544      1.00000
    113     -54.0540      1.00000
    114     -54.0526      1.00000
    115     -54.0523      1.00000
    116     -54.0515      1.00000
    117     -54.0497      1.00000
    118     -54.0494      1.00000
    119     -54.0484      1.00000
    120     -54.0480      1.00000
    121     -54.0479      1.00000
    122     -54.0478      1.00000
    123     -54.0471      1.00000
    124     -54.0469      1.00000
    125     -54.0467      1.00000
    126     -54.0467      1.00000
    127     -54.0439      1.00000
    128     -54.0437      1.00000
    129     -54.0436      1.00000
    130     -54.0432      1.00000
    131     -54.0411      1.00000
    132     -54.0404      1.00000
    133     -54.0403      1.00000
    134     -54.0396      1.00000
    135     -54.0393      1.00000
    136     -54.0392      1.00000
    137     -54.0390      1.00000
    138     -54.0386      1.00000
    139     -54.0358      1.00000
    140     -54.0345      1.00000
    141     -54.0334      1.00000
    142     -54.0323      1.00000
    143     -54.0314      1.00000
    144     -54.0296      1.00000
    145     -54.0294      1.00000
    146     -54.0286      1.00000
    147     -54.0283      1.00000
    148     -54.0279      1.00000
    149     -54.0278      1.00000
    150     -54.0267      1.00000
    151     -54.0250      1.00000
    152     -54.0229      1.00000
    153     -54.0200      1.00000
    154     -54.0192      1.00000
    155     -54.0182      1.00000
    156     -54.0165      1.00000
    157     -54.0161      1.00000
    158     -54.0150      1.00000
    159     -54.0144      1.00000
    160     -54.0123      1.00000
    161     -54.0112      1.00000
    162     -54.0106      1.00000
    163     -54.0048      1.00000
    164     -54.0041      1.00000
    165     -54.0038      1.00000
    166     -54.0027      1.00000
    167     -53.9955      1.00000
    168     -53.9946      1.00000
    169     -53.9940      1.00000
    170     -53.9893      1.00000
    171     -53.9893      1.00000
    172     -53.9882      1.00000
    173     -53.9880      1.00000
    174     -53.9879      1.00000
    175     -53.9874      1.00000
    176     -53.9870      1.00000
    177     -53.9866      1.00000
    178     -53.9859      1.00000
    179     -53.9853      1.00000
    180     -53.9828      1.00000
    181     -53.9820      1.00000
    182     -53.9775      1.00000
    183     -53.9746      1.00000
    184     -53.9742      1.00000
    185     -53.9730      1.00000
    186     -53.9714      1.00000
    187     -53.9661      1.00000
    188     -53.9604      1.00000
    189     -53.9590      1.00000
    190     -53.9579      1.00000
    191     -53.9276      1.00000
    192     -53.9153      1.00000
    193     -53.8395      1.00000
    194     -53.8266      1.00000
    195     -38.6918      1.00000
    196     -38.6915      1.00000
    197     -38.6864      1.00000
    198     -38.6862      1.00000
    199     -38.6463      1.00000
    200     -38.6399      1.00000
    201     -38.6386      1.00000
    202     -38.6322      1.00000
    203     -38.6282      1.00000
    204     -38.6258      1.00000
    205     -38.6239      1.00000
    206     -38.6238      1.00000
    207     -38.6224      1.00000
    208     -38.6199      1.00000
    209     -38.6075      1.00000
    210     -38.6061      1.00000
    211     -38.6005      1.00000
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   1431       0.9652      1.00000
   1432       0.9724      1.00000
   1433       0.9735      1.00000
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   1435       0.9977      1.00000
   1436       1.0092      1.00000
   1437       1.0169      1.00000
   1438       1.0184      1.00000
   1439       1.0363      1.00000
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   1451       1.1294      1.00000
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   1457       1.2021      1.00000
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   1460       1.2368      1.00000
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   1463       1.2514      1.00000
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   1466       1.2773      1.00000
   1467       1.2792      1.00000
   1468       1.2807      1.00000
   1469       1.2919      1.00000
   1470       1.3024      1.00000
   1471       1.3030      1.00000
   1472       1.3104      1.00000
   1473       1.3114      1.00000
   1474       1.3194      1.00000
   1475       1.3227      1.00000
   1476       1.3387      1.00000
   1477       1.3410      1.00000
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   1479       1.3479      1.00000
   1480       1.3531      1.00000
   1481       1.3620      1.00000
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   1483       1.3699      1.00000
   1484       1.3729      1.00000
   1485       1.3810      1.00000
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   1487       1.3950      1.00000
   1488       1.3960      1.00000
   1489       1.3978      1.00000
   1490       1.4029      1.00000
   1491       1.4036      1.00000
   1492       1.4112      1.00000
   1493       1.4115      1.00000
   1494       1.4178      1.00000
   1495       1.4200      1.00000
   1496       1.4307      1.00000
   1497       1.4348      1.00000
   1498       1.4363      1.00000
   1499       1.4422      1.00000
   1500       1.4430      1.00000
   1501       1.4519      1.00000
   1502       1.4548      1.00000
   1503       1.4581      1.00000
   1504       1.4672      1.00000
   1505       1.4705      1.00000
   1506       1.4724      1.00000
   1507       1.4748      1.00000
   1508       1.4853      1.00000
   1509       1.4869      1.00000
   1510       1.4885      1.00000
   1511       1.4895      1.00000
   1512       1.4952      1.00000
   1513       1.5010      1.00000
   1514       1.5034      1.00000
   1515       1.5095      1.00000
   1516       1.5139      1.00000
   1517       1.5145      1.00000
   1518       1.5211      1.00000
   1519       1.5231      1.00000
   1520       1.5277      1.00000
   1521       1.5325      1.00000
   1522       1.5352      1.00000
   1523       1.5361      1.00000
   1524       1.5439      1.00000
   1525       1.5483      1.00000
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   1527       1.5626      1.00000
   1528       1.5645      1.00000
   1529       1.5674      1.00000
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   1531       1.5750      1.00000
   1532       1.5773      1.00000
   1533       1.5853      1.00000
   1534       1.5862      1.00000
   1535       1.5908      1.00000
   1536       1.6011      1.00000
   1537       1.6081      1.00000
   1538       1.6094      1.00000
   1539       1.6133      1.00000
   1540       1.6151      1.00000
   1541       1.6268      1.00000
   1542       1.6319      1.00000
   1543       1.6378      1.00000
   1544       1.6440      1.00000
   1545       1.6448      1.00000
   1546       1.6496      1.00000
   1547       1.6593      1.00000
   1548       1.6631      1.00000
   1549       1.6788      1.00000
   1550       1.6810      1.00000
   1551       1.6872      1.00000
   1552       1.6913      1.00000
   1553       1.7325      1.00000
   1554       1.7391      1.00000
   1555       1.7468      1.00000
   1556       1.7554      1.00000
   1557       1.7739      1.00000
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   1559       1.7848      1.00000
   1560       1.7931      1.00000
   1561       1.8133      1.00000
   1562       1.8227      1.00000
   1563       1.8303      1.00000
   1564       1.8440      1.00000
   1565       1.8471      1.00000
   1566       1.8606      1.00000
   1567       1.8631      1.00000
   1568       1.8798      1.00000
   1569       1.8949      1.00000
   1570       1.8962      1.00000
   1571       1.9017      1.00000
   1572       1.9034      1.00000
   1573       1.9153      1.00000
   1574       1.9225      1.00000
   1575       1.9230      1.00000
   1576       1.9272      1.00000
   1577       1.9623      1.00000
   1578       1.9652      1.00000
   1579       1.9738      1.00000
   1580       1.9799      1.00000
   1581       2.0031      1.00000
   1582       2.0069      1.00000
   1583       2.0081      1.00000
   1584       2.0208      1.00000
   1585       2.0837      1.00000
   1586       2.0962      1.00000
   1587       2.0991      1.00000
   1588       2.1090      1.00000
   1589       2.1204      1.00000
   1590       2.1400      1.00000
   1591       2.1498      1.00000
   1592       2.1618      1.00000
   1593       2.1747      1.00000
   1594       2.1774      1.00000
   1595       2.1829      1.00000
   1596       2.1867      1.00000
   1597       2.1887      1.00000
   1598       2.1912      1.00000
   1599       2.1919      1.00000
   1600       2.2008      1.00000
   1601       4.5022      0.00000
   1602       4.8609      0.00000
   1603       4.8663      0.00000
   1604       4.9157      0.00000
   1605       4.9288      0.00000
   1606       4.9297      0.00000
   1607       4.9664      0.00000
   1608       4.9707      0.00000
   1609       5.2752      0.00000
   1610       5.2941      0.00000
   1611       5.3242      0.00000
   1612       5.5789      0.00000
   1613       5.5925      0.00000
   1614       5.6110      0.00000
   1615       5.6167      0.00000
   1616       5.7765      0.00000
   1617       5.8158      0.00000
   1618       5.8314      0.00000
   1619       5.8727      0.00000
   1620       5.8885      0.00000
   1621       5.9016      0.00000
   1622       5.9349      0.00000
   1623       5.9423      0.00000
   1624       5.9835      0.00000
   1625       6.0139      0.00000
   1626       6.0205      0.00000
   1627       6.0414      0.00000
   1628       6.0922      0.00000
   1629       6.1500      0.00000
   1630       6.2798      0.00000
   1631       6.2972      0.00000
   1632       6.3131      0.00000
   1633       6.3467      0.00000
   1634       6.3546      0.00000
   1635       6.3680      0.00000
   1636       6.3983      0.00000
   1637       6.4102      0.00000
   1638       6.4313      0.00000
   1639       6.4541      0.00000
   1640       6.4676      0.00000
   1641       6.5237      0.00000
   1642       6.5608      0.00000
   1643       6.5781      0.00000
   1644       6.6500      0.00000
   1645       6.6605      0.00000
   1646       6.6642      0.00000
   1647       6.6743      0.00000
   1648       6.6760      0.00000
   1649       6.6984      0.00000
   1650       6.7064      0.00000
   1651       6.7130      0.00000
   1652       6.7306      0.00000
   1653       6.8072      0.00000
   1654       6.8222      0.00000
   1655       6.8295      0.00000
   1656       6.8474      0.00000
   1657       6.8488      0.00000
   1658       6.8634      0.00000
   1659       6.8772      0.00000
   1660       6.8855      0.00000
   1661       6.8934      0.00000
   1662       6.8984      0.00000
   1663       6.9077      0.00000
   1664       6.9339      0.00000
   1665       6.9362      0.00000
   1666       6.9389      0.00000
   1667       6.9457      0.00000
   1668       6.9550      0.00000
   1669       6.9599      0.00000
   1670       6.9716      0.00000
   1671       6.9813      0.00000
   1672       6.9867      0.00000
   1673       6.9904      0.00000
   1674       6.9982      0.00000
   1675       7.0202      0.00000
   1676       7.0480      0.00000
   1677       7.0903      0.00000
   1678       7.1027      0.00000
   1679       7.1165      0.00000
   1680       7.1264      0.00000
   1681       7.1384      0.00000
   1682       7.1434      0.00000
   1683       7.1533      0.00000
   1684       7.1545      0.00000
   1685       7.1689      0.00000
   1686       7.1730      0.00000
   1687       7.1779      0.00000
   1688       7.1825      0.00000
   1689       7.1854      0.00000
   1690       7.2027      0.00000
   1691       7.2074      0.00000
   1692       7.2174      0.00000
   1693       7.2228      0.00000
   1694       7.2307      0.00000
   1695       7.2318      0.00000
   1696       7.2398      0.00000
   1697       7.2444      0.00000
   1698       7.2506      0.00000
   1699       7.2540      0.00000
   1700       7.2624      0.00000
   1701       7.2673      0.00000
   1702       7.2693      0.00000
   1703       7.2737      0.00000
   1704       7.2785      0.00000
   1705       7.2797      0.00000
   1706       7.2904      0.00000
   1707       7.4344      0.00000
   1708       7.4420      0.00000
   1709       7.4464      0.00000
   1710       7.4578      0.00000
   1711       7.4829      0.00000
   1712       7.4843      0.00000
   1713       7.4911      0.00000
   1714       7.4969      0.00000
   1715       7.5103      0.00000
   1716       7.5159      0.00000
   1717       7.5253      0.00000
   1718       7.5269      0.00000
   1719       7.5324      0.00000
   1720       7.5457      0.00000
   1721       7.5499      0.00000
   1722       7.5562      0.00000
   1723       7.5715      0.00000
   1724       7.5826      0.00000
   1725       7.5863      0.00000
   1726       7.5975      0.00000
   1727       7.5996      0.00000
   1728       7.6159      0.00000
   1729       7.6202      0.00000
   1730       7.6291      0.00000
   1731       7.6398      0.00000
   1732       7.6441      0.00000
   1733       7.6524      0.00000
   1734       7.6613      0.00000
   1735       7.6702      0.00000
   1736       7.6743      0.00000
   1737       7.6816      0.00000
   1738       7.6890      0.00000
   1739       7.6958      0.00000
   1740       7.7035      0.00000
   1741       7.7076      0.00000
   1742       7.7251      0.00000
   1743       7.7307      0.00000
   1744       7.7380      0.00000
   1745       7.7448      0.00000
   1746       7.7485      0.00000
   1747       7.7591      0.00000
   1748       7.7649      0.00000
   1749       7.7750      0.00000
   1750       7.8040      0.00000
   1751       7.8192      0.00000
   1752       7.8271      0.00000
   1753       7.8462      0.00000
   1754       7.8824      0.00000
   1755       7.9320      0.00000
   1756       7.9473      0.00000
   1757       7.9681      0.00000
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   1759       8.0039      0.00000
   1760       8.0098      0.00000
   1761       8.0294      0.00000
   1762       8.0375      0.00000
   1763       8.0443      0.00000
   1764       8.0505      0.00000
   1765       8.0624      0.00000
   1766       8.0732      0.00000
   1767       8.0819      0.00000
   1768       8.0875      0.00000
   1769       8.1048      0.00000
   1770       8.1112      0.00000
   1771       8.1186      0.00000
   1772       8.1289      0.00000
   1773       8.1409      0.00000
   1774       8.1482      0.00000
   1775       8.1559      0.00000
   1776       8.1666      0.00000
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   1779       8.1851      0.00000
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   1781       8.2025      0.00000
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   1785       8.2316      0.00000
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   1789       8.2640      0.00000
   1790       8.2675      0.00000
   1791       8.2762      0.00000
   1792       8.2826      0.00000
   1793       8.2874      0.00000
   1794       8.3014      0.00000
   1795       8.3071      0.00000
   1796       8.3208      0.00000
   1797       8.3249      0.00000
   1798       8.3328      0.00000
   1799       8.3381      0.00000
   1800       8.3522      0.00000
   1801       8.3555      0.00000
   1802       8.3691      0.00000
   1803       8.3764      0.00000
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   1805       8.3902      0.00000
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   1809       8.4224      0.00000
   1810       8.4363      0.00000
   1811       8.4430      0.00000
   1812       8.4496      0.00000
   1813       8.4565      0.00000
   1814       8.4717      0.00000
   1815       8.4892      0.00000
   1816       8.5010      0.00000
   1817       8.5128      0.00000
   1818       8.5292      0.00000
   1819       8.5401      0.00000
   1820       8.5467      0.00000
   1821       8.5695      0.00000
   1822       8.5810      0.00000
   1823       8.5901      0.00000
   1824       8.6095      0.00000
   1825       8.6212      0.00000
   1826       8.6265      0.00000
   1827       8.6376      0.00000
   1828       8.6415      0.00000
   1829       8.6535      0.00000
   1830       8.6615      0.00000
   1831       8.6797      0.00000
   1832       8.6897      0.00000
   1833       8.7006      0.00000
   1834       8.7047      0.00000
   1835       8.7214      0.00000
   1836       8.7303      0.00000
   1837       8.7393      0.00000
   1838       8.7464      0.00000
   1839       8.7522      0.00000
   1840       8.7672      0.00000
   1841       8.7789      0.00000
   1842       8.7853      0.00000
   1843       8.7996      0.00000
   1844       8.8084      0.00000
   1845       8.8212      0.00000
   1846       8.8301      0.00000
   1847       8.8443      0.00000
   1848       8.8516      0.00000
   1849       8.8624      0.00000
   1850       8.8733      0.00000
   1851       8.8850      0.00000
   1852       8.8994      0.00000
   1853       8.9143      0.00000
   1854       8.9210      0.00000
   1855       8.9327      0.00000
   1856       8.9474      0.00000
   1857       8.9479      0.00000
   1858       8.9584      0.00000
   1859       8.9678      0.00000
   1860       8.9830      0.00000
   1861       8.9929      0.00000
   1862       9.0028      0.00000
   1863       9.0183      0.00000
   1864       9.0221      0.00000
   1865       9.0334      0.00000
   1866       9.0382      0.00000
   1867       9.0477      0.00000
   1868       9.0529      0.00000
   1869       9.0735      0.00000
   1870       9.0741      0.00000
   1871       9.0854      0.00000
   1872       9.0977      0.00000
   1873       9.1023      0.00000
   1874       9.1151      0.00000
   1875       9.1230      0.00000
   1876       9.1355      0.00000
   1877       9.1417      0.00000
   1878       9.1516      0.00000
   1879       9.1587      0.00000
   1880       9.1733      0.00000
   1881       9.1863      0.00000
   1882       9.2014      0.00000
   1883       9.2148      0.00000
   1884       9.2223      0.00000
   1885       9.2309      0.00000
   1886       9.2453      0.00000
   1887       9.2618      0.00000
   1888       9.2774      0.00000
   1889       9.2890      0.00000
   1890       9.3007      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0489      1.00000
      2     -55.0471      1.00000
      3     -54.1951      1.00000
      4     -54.1927      1.00000
      5     -54.1881      1.00000
      6     -54.1833      1.00000
      7     -54.1715      1.00000
      8     -54.1671      1.00000
      9     -54.1604      1.00000
     10     -54.1603      1.00000
     11     -54.1599      1.00000
     12     -54.1575      1.00000
     13     -54.1559      1.00000
     14     -54.1546      1.00000
     15     -54.1545      1.00000
     16     -54.1502      1.00000
     17     -54.1431      1.00000
     18     -54.1403      1.00000
     19     -54.1396      1.00000
     20     -54.1358      1.00000
     21     -54.1353      1.00000
     22     -54.1329      1.00000
     23     -54.1327      1.00000
     24     -54.1317      1.00000
     25     -54.1295      1.00000
     26     -54.1266      1.00000
     27     -54.1255      1.00000
     28     -54.1255      1.00000
     29     -54.1235      1.00000
     30     -54.1234      1.00000
     31     -54.1198      1.00000
     32     -54.1196      1.00000
     33     -54.1188      1.00000
     34     -54.1178      1.00000
     35     -54.1167      1.00000
     36     -54.1165      1.00000
     37     -54.1153      1.00000
     38     -54.1152      1.00000
     39     -54.1148      1.00000
     40     -54.1142      1.00000
     41     -54.1135      1.00000
     42     -54.1111      1.00000
     43     -54.1105      1.00000
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   1770       8.1159      0.00000
   1771       8.1215      0.00000
   1772       8.1272      0.00000
   1773       8.1363      0.00000
   1774       8.1506      0.00000
   1775       8.1582      0.00000
   1776       8.1706      0.00000
   1777       8.1750      0.00000
   1778       8.1831      0.00000
   1779       8.1876      0.00000
   1780       8.1943      0.00000
   1781       8.1988      0.00000
   1782       8.2070      0.00000
   1783       8.2132      0.00000
   1784       8.2217      0.00000
   1785       8.2313      0.00000
   1786       8.2357      0.00000
   1787       8.2391      0.00000
   1788       8.2532      0.00000
   1789       8.2619      0.00000
   1790       8.2675      0.00000
   1791       8.2757      0.00000
   1792       8.2807      0.00000
   1793       8.2846      0.00000
   1794       8.2974      0.00000
   1795       8.3019      0.00000
   1796       8.3171      0.00000
   1797       8.3174      0.00000
   1798       8.3271      0.00000
   1799       8.3389      0.00000
   1800       8.3462      0.00000
   1801       8.3531      0.00000
   1802       8.3656      0.00000
   1803       8.3661      0.00000
   1804       8.3824      0.00000
   1805       8.3872      0.00000
   1806       8.4032      0.00000
   1807       8.4065      0.00000
   1808       8.4209      0.00000
   1809       8.4276      0.00000
   1810       8.4338      0.00000
   1811       8.4542      0.00000
   1812       8.4603      0.00000
   1813       8.4696      0.00000
   1814       8.4799      0.00000
   1815       8.4976      0.00000
   1816       8.5039      0.00000
   1817       8.5221      0.00000
   1818       8.5307      0.00000
   1819       8.5443      0.00000
   1820       8.5566      0.00000
   1821       8.5748      0.00000
   1822       8.5874      0.00000
   1823       8.5945      0.00000
   1824       8.6129      0.00000
   1825       8.6260      0.00000
   1826       8.6340      0.00000
   1827       8.6442      0.00000
   1828       8.6501      0.00000
   1829       8.6569      0.00000
   1830       8.6733      0.00000
   1831       8.6797      0.00000
   1832       8.6878      0.00000
   1833       8.7032      0.00000
   1834       8.7059      0.00000
   1835       8.7200      0.00000
   1836       8.7269      0.00000
   1837       8.7399      0.00000
   1838       8.7507      0.00000
   1839       8.7637      0.00000
   1840       8.7707      0.00000
   1841       8.7801      0.00000
   1842       8.7956      0.00000
   1843       8.8020      0.00000
   1844       8.8121      0.00000
   1845       8.8239      0.00000
   1846       8.8347      0.00000
   1847       8.8489      0.00000
   1848       8.8616      0.00000
   1849       8.8661      0.00000
   1850       8.8796      0.00000
   1851       8.8869      0.00000
   1852       8.8958      0.00000
   1853       8.9041      0.00000
   1854       8.9164      0.00000
   1855       8.9187      0.00000
   1856       8.9347      0.00000
   1857       8.9458      0.00000
   1858       8.9595      0.00000
   1859       8.9695      0.00000
   1860       8.9823      0.00000
   1861       8.9894      0.00000
   1862       8.9985      0.00000
   1863       9.0127      0.00000
   1864       9.0238      0.00000
   1865       9.0272      0.00000
   1866       9.0392      0.00000
   1867       9.0507      0.00000
   1868       9.0541      0.00000
   1869       9.0641      0.00000
   1870       9.0797      0.00000
   1871       9.0881      0.00000
   1872       9.1070      0.00000
   1873       9.1110      0.00000
   1874       9.1200      0.00000
   1875       9.1301      0.00000
   1876       9.1425      0.00000
   1877       9.1524      0.00000
   1878       9.1621      0.00000
   1879       9.1741      0.00000
   1880       9.1835      0.00000
   1881       9.1910      0.00000
   1882       9.2057      0.00000
   1883       9.2150      0.00000
   1884       9.2289      0.00000
   1885       9.2433      0.00000
   1886       9.2482      0.00000
   1887       9.2591      0.00000
   1888       9.2737      0.00000
   1889       9.2929      0.00000
   1890       9.3177      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9399      1.00000
      2     -54.9381      1.00000
      3     -49.7652      1.00000
      4     -49.7631      1.00000
      5     -49.7629      1.00000
      6     -49.7583      1.00000
      7     -49.7575      1.00000
      8     -49.7533      1.00000
      9     -49.7136      1.00000
     10     -49.7050      1.00000
     11     -49.7034      1.00000
     12     -49.7012      1.00000
     13     -49.7009      1.00000
     14     -49.7007      1.00000
     15     -49.6916      1.00000
     16     -49.6872      1.00000
     17     -49.6813      1.00000
     18     -49.6790      1.00000
     19     -49.6790      1.00000
     20     -49.6748      1.00000
     21     -49.6714      1.00000
     22     -49.6670      1.00000
     23     -49.6603      1.00000
     24     -49.6601      1.00000
     25     -49.6530      1.00000
     26     -49.6517      1.00000
     27     -49.6478      1.00000
     28     -49.6407      1.00000
     29     -49.6400      1.00000
     30     -49.6350      1.00000
     31     -49.6297      1.00000
     32     -49.6289      1.00000
     33     -49.6289      1.00000
     34     -49.6273      1.00000
     35     -49.6269      1.00000
     36     -49.6259      1.00000
     37     -49.6258      1.00000
     38     -49.6242      1.00000
     39     -49.6239      1.00000
     40     -49.6231      1.00000
     41     -49.6217      1.00000
     42     -49.6205      1.00000
     43     -49.6191      1.00000
     44     -49.6188      1.00000
     45     -49.6174      1.00000
     46     -49.6174      1.00000
     47     -49.6174      1.00000
     48     -49.6157      1.00000
     49     -49.6121      1.00000
     50     -49.6102      1.00000
     51     -49.6092      1.00000
     52     -49.6092      1.00000
     53     -49.6083      1.00000
     54     -49.6071      1.00000
     55     -49.6064      1.00000
     56     -49.6050      1.00000
     57     -49.6045      1.00000
     58     -49.6022      1.00000
     59     -49.6021      1.00000
     60     -49.6011      1.00000
     61     -49.6008      1.00000
     62     -49.6005      1.00000
     63     -49.6003      1.00000
     64     -49.5999      1.00000
     65     -49.5989      1.00000
     66     -49.5987      1.00000
     67     -49.5986      1.00000
     68     -49.5983      1.00000
     69     -49.5977      1.00000
     70     -49.5976      1.00000
     71     -49.5963      1.00000
     72     -49.5918      1.00000
     73     -49.5907      1.00000
     74     -49.5866      1.00000
     75     -49.5862      1.00000
     76     -49.5858      1.00000
     77     -49.5856      1.00000
     78     -49.5855      1.00000
     79     -49.5850      1.00000
     80     -49.5844      1.00000
     81     -49.5837      1.00000
     82     -49.5828      1.00000
     83     -49.5827      1.00000
     84     -49.5823      1.00000
     85     -49.5816      1.00000
     86     -49.5814      1.00000
     87     -49.5813      1.00000
     88     -49.5811      1.00000
     89     -49.5809      1.00000
     90     -49.5809      1.00000
     91     -49.5807      1.00000
     92     -49.5804      1.00000
     93     -49.5787      1.00000
     94     -49.5785      1.00000
     95     -49.5783      1.00000
     96     -49.5781      1.00000
     97     -49.5776      1.00000
     98     -49.5768      1.00000
     99     -49.5765      1.00000
    100     -49.5762      1.00000
    101     -49.5761      1.00000
    102     -49.5741      1.00000
    103     -49.5734      1.00000
    104     -49.5728      1.00000
    105     -49.5727      1.00000
    106     -49.5725      1.00000
    107     -49.5711      1.00000
    108     -49.5707      1.00000
    109     -49.5703      1.00000
    110     -49.5700      1.00000
    111     -49.5697      1.00000
    112     -49.5688      1.00000
    113     -49.5674      1.00000
    114     -49.5674      1.00000
    115     -49.5659      1.00000
    116     -49.5654      1.00000
    117     -49.5644      1.00000
    118     -49.5635      1.00000
    119     -49.5627      1.00000
    120     -49.5625      1.00000
    121     -49.5594      1.00000
    122     -49.5574      1.00000
    123     -49.5571      1.00000
    124     -49.5565      1.00000
    125     -49.5548      1.00000
    126     -49.5543      1.00000
    127     -49.5543      1.00000
    128     -49.5540      1.00000
    129     -49.5539      1.00000
    130     -49.5539      1.00000
    131     -49.5536      1.00000
    132     -49.5535      1.00000
    133     -49.5531      1.00000
    134     -49.5509      1.00000
    135     -49.5504      1.00000
    136     -49.5496      1.00000
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    138     -49.5483      1.00000
    139     -49.5482      1.00000
    140     -49.5478      1.00000
    141     -49.5474      1.00000
    142     -49.5472      1.00000
    143     -49.5460      1.00000
    144     -49.5453      1.00000
    145     -49.5452      1.00000
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    147     -49.5427      1.00000
    148     -49.5414      1.00000
    149     -49.5407      1.00000
    150     -49.5406      1.00000
    151     -49.5405      1.00000
    152     -49.5401      1.00000
    153     -49.5400      1.00000
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    155     -49.5395      1.00000
    156     -49.5386      1.00000
    157     -49.5356      1.00000
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    159     -49.5333      1.00000
    160     -49.5321      1.00000
    161     -49.5317      1.00000
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    164     -49.5295      1.00000
    165     -49.5292      1.00000
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    167     -49.5281      1.00000
    168     -49.5274      1.00000
    169     -49.5271      1.00000
    170     -49.5265      1.00000
    171     -49.5242      1.00000
    172     -49.5232      1.00000
    173     -49.5231      1.00000
    174     -49.5226      1.00000
    175     -49.5221      1.00000
    176     -49.5213      1.00000
    177     -49.5180      1.00000
    178     -49.5174      1.00000
    179     -49.5157      1.00000
    180     -49.5156      1.00000
    181     -49.5147      1.00000
    182     -49.5126      1.00000
    183     -49.4992      1.00000
    184     -49.4980      1.00000
    185     -49.4973      1.00000
    186     -49.4929      1.00000
    187     -49.4923      1.00000
    188     -49.4875      1.00000
    189     -49.4863      1.00000
    190     -49.4832      1.00000
    191     -49.4818      1.00000
    192     -49.4719      1.00000
    193     -49.4253      1.00000
    194     -49.4134      1.00000
    195     -38.6823      1.00000
    196     -38.6820      1.00000
    197     -38.6759      1.00000
    198     -38.6757      1.00000
    199     -38.6369      1.00000
    200     -38.6305      1.00000
    201     -38.6288      1.00000
    202     -38.6224      1.00000
    203     -38.6183      1.00000
    204     -38.6165      1.00000
    205     -38.6163      1.00000
    206     -38.6159      1.00000
    207     -38.6124      1.00000
    208     -38.6100      1.00000
    209     -38.5977      1.00000
    210     -38.5963      1.00000
    211     -38.5906      1.00000
    212     -38.5892      1.00000
    213     -38.5636      1.00000
    214     -38.5572      1.00000
    215     -38.5453      1.00000
    216     -38.5428      1.00000
    217     -38.5250      1.00000
    218     -38.5236      1.00000
    219     -37.2260      1.00000
    220     -37.2224      1.00000
    221     -37.1929      1.00000
    222     -37.1861      1.00000
    223     -37.1820      1.00000
    224     -37.1800      1.00000
    225     -37.1464      1.00000
    226     -37.1410      1.00000
    227     -37.0819      1.00000
    228     -37.0798      1.00000
    229     -37.0632      1.00000
    230     -37.0622      1.00000
    231     -37.0544      1.00000
    232     -37.0517      1.00000
    233     -37.0507      1.00000
    234     -37.0499      1.00000
    235     -37.0101      1.00000
    236     -37.0083      1.00000
    237     -37.0037      1.00000
    238     -37.0022      1.00000
    239     -36.9989      1.00000
    240     -36.9975      1.00000
    241     -36.9967      1.00000
    242     -36.9962      1.00000
    243     -36.9724      1.00000
    244     -36.9706      1.00000
    245     -36.8751      1.00000
    246     -36.8737      1.00000
    247     -36.8412      1.00000
    248     -36.8397      1.00000
    249     -36.8384      1.00000
    250     -36.8342      1.00000
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    252     -36.8288      1.00000
    253     -36.8286      1.00000
    254     -36.8274      1.00000
    255     -36.8077      1.00000
    256     -36.8055      1.00000
    257     -36.7936      1.00000
    258     -36.7929      1.00000
    259     -36.7927      1.00000
    260     -36.7922      1.00000
    261     -36.7910      1.00000
    262     -36.7892      1.00000
    263     -36.7874      1.00000
    264     -36.7870      1.00000
    265     -36.7536      1.00000
    266     -36.7534      1.00000
    267     -36.7496      1.00000
    268     -36.7477      1.00000
    269     -36.7456      1.00000
    270     -36.7420      1.00000
    271     -36.7298      1.00000
    272     -36.7289      1.00000
    273     -36.7038      1.00000
    274     -36.7025      1.00000
    275     -31.3221      1.00000
    276     -31.3206      1.00000
    277     -31.3181      1.00000
    278     -31.3165      1.00000
    279     -31.2980      1.00000
    280     -31.2964      1.00000
    281     -18.5110      1.00000
    282     -18.5078      1.00000
    283     -18.4637      1.00000
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    289     -18.4167      1.00000
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    291     -18.3991      1.00000
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    294     -18.3879      1.00000
    295     -18.3841      1.00000
    296     -18.3821      1.00000
    297     -18.3544      1.00000
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    300     -18.3335      1.00000
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   1610       5.6180      0.00000
   1611       5.6270      0.00000
   1612       5.8703      0.00000
   1613       5.9005      0.00000
   1614       5.9075      0.00000
   1615       5.9295      0.00000
   1616       5.9988      0.00000
   1617       6.0102      0.00000
   1618       6.0225      0.00000
   1619       6.0937      0.00000
   1620       6.1522      0.00000
   1621       6.1672      0.00000
   1622       6.1942      0.00000
   1623       6.2167      0.00000
   1624       6.2455      0.00000
   1625       6.2683      0.00000
   1626       6.3333      0.00000
   1627       6.3436      0.00000
   1628       6.4076      0.00000
   1629       6.4453      0.00000
   1630       6.5525      0.00000
   1631       6.5742      0.00000
   1632       6.5807      0.00000
   1633       6.5884      0.00000
   1634       6.5976      0.00000
   1635       6.6099      0.00000
   1636       6.6227      0.00000
   1637       6.6357      0.00000
   1638       6.6454      0.00000
   1639       6.6493      0.00000
   1640       6.6856      0.00000
   1641       6.7766      0.00000
   1642       6.7887      0.00000
   1643       6.8016      0.00000
   1644       6.8052      0.00000
   1645       6.8247      0.00000
   1646       6.8294      0.00000
   1647       6.8478      0.00000
   1648       6.8741      0.00000
   1649       6.8898      0.00000
   1650       6.9016      0.00000
   1651       6.9123      0.00000
   1652       6.9323      0.00000
   1653       6.9390      0.00000
   1654       6.9476      0.00000
   1655       6.9546      0.00000
   1656       6.9583      0.00000
   1657       6.9670      0.00000
   1658       6.9931      0.00000
   1659       7.0266      0.00000
   1660       7.0433      0.00000
   1661       7.0437      0.00000
   1662       7.0496      0.00000
   1663       7.0550      0.00000
   1664       7.0585      0.00000
   1665       7.0724      0.00000
   1666       7.0754      0.00000
   1667       7.0838      0.00000
   1668       7.1015      0.00000
   1669       7.1093      0.00000
   1670       7.1155      0.00000
   1671       7.1185      0.00000
   1672       7.1256      0.00000
   1673       7.1282      0.00000
   1674       7.1466      0.00000
   1675       7.2274      0.00000
   1676       7.2441      0.00000
   1677       7.2560      0.00000
   1678       7.2580      0.00000
   1679       7.2702      0.00000
   1680       7.2770      0.00000
   1681       7.2828      0.00000
   1682       7.2903      0.00000
   1683       7.2928      0.00000
   1684       7.2974      0.00000
   1685       7.3068      0.00000
   1686       7.3158      0.00000
   1687       7.3166      0.00000
   1688       7.3251      0.00000
   1689       7.3279      0.00000
   1690       7.3440      0.00000
   1691       7.3463      0.00000
   1692       7.3550      0.00000
   1693       7.3698      0.00000
   1694       7.3769      0.00000
   1695       7.3807      0.00000
   1696       7.3889      0.00000
   1697       7.3911      0.00000
   1698       7.3929      0.00000
   1699       7.3962      0.00000
   1700       7.4053      0.00000
   1701       7.4139      0.00000
   1702       7.4193      0.00000
   1703       7.4269      0.00000
   1704       7.4334      0.00000
   1705       7.4380      0.00000
   1706       7.4444      0.00000
   1707       7.6187      0.00000
   1708       7.6231      0.00000
   1709       7.6325      0.00000
   1710       7.6484      0.00000
   1711       7.6563      0.00000
   1712       7.6744      0.00000
   1713       7.6771      0.00000
   1714       7.6892      0.00000
   1715       7.6992      0.00000
   1716       7.7024      0.00000
   1717       7.7072      0.00000
   1718       7.7162      0.00000
   1719       7.7220      0.00000
   1720       7.7299      0.00000
   1721       7.7542      0.00000
   1722       7.7612      0.00000
   1723       7.7676      0.00000
   1724       7.7799      0.00000
   1725       7.7821      0.00000
   1726       7.7901      0.00000
   1727       7.7963      0.00000
   1728       7.8009      0.00000
   1729       7.8087      0.00000
   1730       7.8122      0.00000
   1731       7.8173      0.00000
   1732       7.8293      0.00000
   1733       7.8304      0.00000
   1734       7.8408      0.00000
   1735       7.8446      0.00000
   1736       7.8562      0.00000
   1737       7.8581      0.00000
   1738       7.8646      0.00000
   1739       7.8711      0.00000
   1740       7.8766      0.00000
   1741       7.8887      0.00000
   1742       7.8965      0.00000
   1743       7.9063      0.00000
   1744       7.9116      0.00000
   1745       7.9203      0.00000
   1746       7.9372      0.00000
   1747       7.9438      0.00000
   1748       7.9512      0.00000
   1749       7.9630      0.00000
   1750       7.9779      0.00000
   1751       7.9848      0.00000
   1752       8.0080      0.00000
   1753       8.0370      0.00000
   1754       8.0410      0.00000
   1755       8.1348      0.00000
   1756       8.1432      0.00000
   1757       8.1499      0.00000
   1758       8.1557      0.00000
   1759       8.1715      0.00000
   1760       8.1975      0.00000
   1761       8.2088      0.00000
   1762       8.2182      0.00000
   1763       8.2249      0.00000
   1764       8.2358      0.00000
   1765       8.2438      0.00000
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   1767       8.2585      0.00000
   1768       8.2682      0.00000
   1769       8.2728      0.00000
   1770       8.2847      0.00000
   1771       8.2964      0.00000
   1772       8.3072      0.00000
   1773       8.3248      0.00000
   1774       8.3330      0.00000
   1775       8.3383      0.00000
   1776       8.3461      0.00000
   1777       8.3594      0.00000
   1778       8.3633      0.00000
   1779       8.3732      0.00000
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   1782       8.4064      0.00000
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   1785       8.4306      0.00000
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   1787       8.4485      0.00000
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   1789       8.4660      0.00000
   1790       8.4756      0.00000
   1791       8.4803      0.00000
   1792       8.4879      0.00000
   1793       8.4995      0.00000
   1794       8.5038      0.00000
   1795       8.5093      0.00000
   1796       8.5196      0.00000
   1797       8.5339      0.00000
   1798       8.5368      0.00000
   1799       8.5454      0.00000
   1800       8.5502      0.00000
   1801       8.5592      0.00000
   1802       8.5629      0.00000
   1803       8.5693      0.00000
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   1811       8.6470      0.00000
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   1821       8.7416      0.00000
   1822       8.7504      0.00000
   1823       8.7587      0.00000
   1824       8.7711      0.00000
   1825       8.7760      0.00000
   1826       8.7795      0.00000
   1827       8.8044      0.00000
   1828       8.8084      0.00000
   1829       8.8233      0.00000
   1830       8.8365      0.00000
   1831       8.8445      0.00000
   1832       8.8500      0.00000
   1833       8.8596      0.00000
   1834       8.8733      0.00000
   1835       8.8849      0.00000
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   1837       8.9090      0.00000
   1838       8.9151      0.00000
   1839       8.9277      0.00000
   1840       8.9398      0.00000
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   1843       8.9630      0.00000
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   1845       8.9851      0.00000
   1846       8.9940      0.00000
   1847       9.0074      0.00000
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   1849       9.0270      0.00000
   1850       9.0348      0.00000
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   1890       9.4331      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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      2     -54.9381      1.00000
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     15     -49.6916      1.00000
     16     -49.6872      1.00000
     17     -49.6813      1.00000
     18     -49.6790      1.00000
     19     -49.6790      1.00000
     20     -49.6748      1.00000
     21     -49.6714      1.00000
     22     -49.6670      1.00000
     23     -49.6603      1.00000
     24     -49.6601      1.00000
     25     -49.6530      1.00000
     26     -49.6517      1.00000
     27     -49.6478      1.00000
     28     -49.6407      1.00000
     29     -49.6400      1.00000
     30     -49.6350      1.00000
     31     -49.6297      1.00000
     32     -49.6289      1.00000
     33     -49.6289      1.00000
     34     -49.6273      1.00000
     35     -49.6269      1.00000
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     48     -49.6157      1.00000
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     53     -49.6083      1.00000
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     95     -49.5783      1.00000
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   1499       4.1786      0.00000
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   1503       4.1950      0.00000
   1504       4.1972      0.00000
   1505       4.2001      0.00000
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   1509       4.2240      0.00000
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   1576       4.6976      0.00000
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   1580       4.7289      0.00000
   1581       4.7475      0.00000
   1582       4.7583      0.00000
   1583       4.7590      0.00000
   1584       4.7695      0.00000
   1585       4.8065      0.00000
   1586       4.8459      0.00000
   1587       4.8589      0.00000
   1588       4.8654      0.00000
   1589       4.8815      0.00000
   1590       4.8993      0.00000
   1591       4.9004      0.00000
   1592       4.9056      0.00000
   1593       4.9327      0.00000
   1594       4.9454      0.00000
   1595       4.9506      0.00000
   1596       4.9532      0.00000
   1597       4.9581      0.00000
   1598       4.9679      0.00000
   1599       4.9756      0.00000
   1600       4.9881      0.00000
   1601       5.0024      0.00000
   1602       5.2020      0.00000
   1603       5.2213      0.00000
   1604       5.2415      0.00000
   1605       5.2435      0.00000
   1606       5.2826      0.00000
   1607       5.2938      0.00000
   1608       5.3091      0.00000
   1609       5.5906      0.00000
   1610       5.5948      0.00000
   1611       5.6481      0.00000
   1612       5.8530      0.00000
   1613       5.8629      0.00000
   1614       5.8823      0.00000
   1615       5.8926      0.00000
   1616       5.9802      0.00000
   1617       6.0559      0.00000
   1618       6.0746      0.00000
   1619       6.1477      0.00000
   1620       6.1601      0.00000
   1621       6.1730      0.00000
   1622       6.1927      0.00000
   1623       6.2281      0.00000
   1624       6.2753      0.00000
   1625       6.3227      0.00000
   1626       6.3421      0.00000
   1627       6.3493      0.00000
   1628       6.3819      0.00000
   1629       6.4305      0.00000
   1630       6.5239      0.00000
   1631       6.5466      0.00000
   1632       6.5760      0.00000
   1633       6.5803      0.00000
   1634       6.5907      0.00000
   1635       6.5968      0.00000
   1636       6.6028      0.00000
   1637       6.6317      0.00000
   1638       6.6396      0.00000
   1639       6.6609      0.00000
   1640       6.6898      0.00000
   1641       6.7375      0.00000
   1642       6.7404      0.00000
   1643       6.8129      0.00000
   1644       6.8163      0.00000
   1645       6.8417      0.00000
   1646       6.8438      0.00000
   1647       6.8517      0.00000
   1648       6.8617      0.00000
   1649       6.8718      0.00000
   1650       6.8963      0.00000
   1651       6.9069      0.00000
   1652       6.9237      0.00000
   1653       6.9492      0.00000
   1654       6.9664      0.00000
   1655       6.9776      0.00000
   1656       6.9890      0.00000
   1657       7.0043      0.00000
   1658       7.0151      0.00000
   1659       7.0244      0.00000
   1660       7.0353      0.00000
   1661       7.0419      0.00000
   1662       7.0448      0.00000
   1663       7.0581      0.00000
   1664       7.0596      0.00000
   1665       7.0647      0.00000
   1666       7.0762      0.00000
   1667       7.0828      0.00000
   1668       7.0915      0.00000
   1669       7.0933      0.00000
   1670       7.1057      0.00000
   1671       7.1108      0.00000
   1672       7.1226      0.00000
   1673       7.1342      0.00000
   1674       7.1512      0.00000
   1675       7.2111      0.00000
   1676       7.2481      0.00000
   1677       7.2565      0.00000
   1678       7.2631      0.00000
   1679       7.2665      0.00000
   1680       7.2808      0.00000
   1681       7.2853      0.00000
   1682       7.2895      0.00000
   1683       7.2917      0.00000
   1684       7.2962      0.00000
   1685       7.3069      0.00000
   1686       7.3171      0.00000
   1687       7.3224      0.00000
   1688       7.3257      0.00000
   1689       7.3333      0.00000
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   1700       7.4072      0.00000
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   1711       7.6577      0.00000
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   1714       7.6951      0.00000
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   1738       7.8691      0.00000
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   1890       9.4451      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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      1     -54.9399      1.00000
      2     -54.9381      1.00000
      3     -49.7652      1.00000
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      5     -49.7629      1.00000
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     10     -49.7050      1.00000
     11     -49.7034      1.00000
     12     -49.7012      1.00000
     13     -49.7009      1.00000
     14     -49.7007      1.00000
     15     -49.6916      1.00000
     16     -49.6872      1.00000
     17     -49.6813      1.00000
     18     -49.6790      1.00000
     19     -49.6790      1.00000
     20     -49.6748      1.00000
     21     -49.6714      1.00000
     22     -49.6670      1.00000
     23     -49.6603      1.00000
     24     -49.6601      1.00000
     25     -49.6530      1.00000
     26     -49.6517      1.00000
     27     -49.6478      1.00000
     28     -49.6407      1.00000
     29     -49.6400      1.00000
     30     -49.6350      1.00000
     31     -49.6297      1.00000
     32     -49.6289      1.00000
     33     -49.6289      1.00000
     34     -49.6273      1.00000
     35     -49.6269      1.00000
     36     -49.6259      1.00000
     37     -49.6258      1.00000
     38     -49.6242      1.00000
     39     -49.6239      1.00000
     40     -49.6231      1.00000
     41     -49.6217      1.00000
     42     -49.6205      1.00000
     43     -49.6191      1.00000
     44     -49.6188      1.00000
     45     -49.6174      1.00000
     46     -49.6174      1.00000
     47     -49.6174      1.00000
     48     -49.6157      1.00000
     49     -49.6121      1.00000
     50     -49.6102      1.00000
     51     -49.6092      1.00000
     52     -49.6092      1.00000
     53     -49.6083      1.00000
     54     -49.6071      1.00000
     55     -49.6064      1.00000
     56     -49.6050      1.00000
     57     -49.6045      1.00000
     58     -49.6022      1.00000
     59     -49.6021      1.00000
     60     -49.6011      1.00000
     61     -49.6008      1.00000
     62     -49.6005      1.00000
     63     -49.6003      1.00000
     64     -49.5999      1.00000
     65     -49.5989      1.00000
     66     -49.5987      1.00000
     67     -49.5986      1.00000
     68     -49.5983      1.00000
     69     -49.5977      1.00000
     70     -49.5976      1.00000
     71     -49.5963      1.00000
     72     -49.5918      1.00000
     73     -49.5907      1.00000
     74     -49.5866      1.00000
     75     -49.5862      1.00000
     76     -49.5858      1.00000
     77     -49.5856      1.00000
     78     -49.5855      1.00000
     79     -49.5850      1.00000
     80     -49.5844      1.00000
     81     -49.5837      1.00000
     82     -49.5828      1.00000
     83     -49.5827      1.00000
     84     -49.5823      1.00000
     85     -49.5816      1.00000
     86     -49.5814      1.00000
     87     -49.5813      1.00000
     88     -49.5811      1.00000
     89     -49.5809      1.00000
     90     -49.5809      1.00000
     91     -49.5807      1.00000
     92     -49.5804      1.00000
     93     -49.5787      1.00000
     94     -49.5785      1.00000
     95     -49.5783      1.00000
     96     -49.5781      1.00000
     97     -49.5776      1.00000
     98     -49.5768      1.00000
     99     -49.5765      1.00000
    100     -49.5762      1.00000
    101     -49.5761      1.00000
    102     -49.5741      1.00000
    103     -49.5734      1.00000
    104     -49.5728      1.00000
    105     -49.5727      1.00000
    106     -49.5725      1.00000
    107     -49.5711      1.00000
    108     -49.5707      1.00000
    109     -49.5703      1.00000
    110     -49.5700      1.00000
    111     -49.5697      1.00000
    112     -49.5688      1.00000
    113     -49.5674      1.00000
    114     -49.5674      1.00000
    115     -49.5659      1.00000
    116     -49.5654      1.00000
    117     -49.5644      1.00000
    118     -49.5635      1.00000
    119     -49.5627      1.00000
    120     -49.5625      1.00000
    121     -49.5594      1.00000
    122     -49.5574      1.00000
    123     -49.5571      1.00000
    124     -49.5565      1.00000
    125     -49.5548      1.00000
    126     -49.5543      1.00000
    127     -49.5543      1.00000
    128     -49.5540      1.00000
    129     -49.5539      1.00000
    130     -49.5539      1.00000
    131     -49.5536      1.00000
    132     -49.5535      1.00000
    133     -49.5531      1.00000
    134     -49.5509      1.00000
    135     -49.5504      1.00000
    136     -49.5495      1.00000
    137     -49.5492      1.00000
    138     -49.5483      1.00000
    139     -49.5482      1.00000
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   1715       7.7050      0.00000
   1716       7.7079      0.00000
   1717       7.7123      0.00000
   1718       7.7191      0.00000
   1719       7.7269      0.00000
   1720       7.7351      0.00000
   1721       7.7501      0.00000
   1722       7.7523      0.00000
   1723       7.7586      0.00000
   1724       7.7806      0.00000
   1725       7.7818      0.00000
   1726       7.7875      0.00000
   1727       7.8044      0.00000
   1728       7.8120      0.00000
   1729       7.8183      0.00000
   1730       7.8203      0.00000
   1731       7.8255      0.00000
   1732       7.8307      0.00000
   1733       7.8347      0.00000
   1734       7.8391      0.00000
   1735       7.8492      0.00000
   1736       7.8553      0.00000
   1737       7.8608      0.00000
   1738       7.8670      0.00000
   1739       7.8768      0.00000
   1740       7.8777      0.00000
   1741       7.8879      0.00000
   1742       7.8943      0.00000
   1743       7.9068      0.00000
   1744       7.9126      0.00000
   1745       7.9181      0.00000
   1746       7.9214      0.00000
   1747       7.9276      0.00000
   1748       7.9371      0.00000
   1749       7.9414      0.00000
   1750       7.9604      0.00000
   1751       7.9742      0.00000
   1752       7.9875      0.00000
   1753       8.0054      0.00000
   1754       8.0303      0.00000
   1755       8.0985      0.00000
   1756       8.1442      0.00000
   1757       8.1662      0.00000
   1758       8.1714      0.00000
   1759       8.1872      0.00000
   1760       8.1895      0.00000
   1761       8.2086      0.00000
   1762       8.2250      0.00000
   1763       8.2341      0.00000
   1764       8.2456      0.00000
   1765       8.2540      0.00000
   1766       8.2675      0.00000
   1767       8.2744      0.00000
   1768       8.2877      0.00000
   1769       8.2982      0.00000
   1770       8.3048      0.00000
   1771       8.3129      0.00000
   1772       8.3248      0.00000
   1773       8.3262      0.00000
   1774       8.3428      0.00000
   1775       8.3482      0.00000
   1776       8.3567      0.00000
   1777       8.3651      0.00000
   1778       8.3720      0.00000
   1779       8.3811      0.00000
   1780       8.3889      0.00000
   1781       8.3972      0.00000
   1782       8.4033      0.00000
   1783       8.4200      0.00000
   1784       8.4256      0.00000
   1785       8.4298      0.00000
   1786       8.4381      0.00000
   1787       8.4445      0.00000
   1788       8.4560      0.00000
   1789       8.4586      0.00000
   1790       8.4687      0.00000
   1791       8.4782      0.00000
   1792       8.4841      0.00000
   1793       8.4906      0.00000
   1794       8.4981      0.00000
   1795       8.5046      0.00000
   1796       8.5087      0.00000
   1797       8.5197      0.00000
   1798       8.5264      0.00000
   1799       8.5395      0.00000
   1800       8.5434      0.00000
   1801       8.5489      0.00000
   1802       8.5542      0.00000
   1803       8.5624      0.00000
   1804       8.5710      0.00000
   1805       8.5857      0.00000
   1806       8.5924      0.00000
   1807       8.6076      0.00000
   1808       8.6164      0.00000
   1809       8.6195      0.00000
   1810       8.6363      0.00000
   1811       8.6445      0.00000
   1812       8.6544      0.00000
   1813       8.6636      0.00000
   1814       8.6735      0.00000
   1815       8.6900      0.00000
   1816       8.7049      0.00000
   1817       8.7073      0.00000
   1818       8.7156      0.00000
   1819       8.7280      0.00000
   1820       8.7369      0.00000
   1821       8.7502      0.00000
   1822       8.7600      0.00000
   1823       8.7736      0.00000
   1824       8.7789      0.00000
   1825       8.7834      0.00000
   1826       8.7958      0.00000
   1827       8.8029      0.00000
   1828       8.8119      0.00000
   1829       8.8199      0.00000
   1830       8.8271      0.00000
   1831       8.8379      0.00000
   1832       8.8526      0.00000
   1833       8.8708      0.00000
   1834       8.8739      0.00000
   1835       8.8926      0.00000
   1836       8.9116      0.00000
   1837       8.9128      0.00000
   1838       8.9216      0.00000
   1839       8.9269      0.00000
   1840       8.9386      0.00000
   1841       8.9474      0.00000
   1842       8.9586      0.00000
   1843       8.9626      0.00000
   1844       8.9744      0.00000
   1845       8.9878      0.00000
   1846       8.9942      0.00000
   1847       9.0019      0.00000
   1848       9.0239      0.00000
   1849       9.0318      0.00000
   1850       9.0388      0.00000
   1851       9.0525      0.00000
   1852       9.0596      0.00000
   1853       9.0692      0.00000
   1854       9.0752      0.00000
   1855       9.0812      0.00000
   1856       9.0926      0.00000
   1857       9.0991      0.00000
   1858       9.1070      0.00000
   1859       9.1206      0.00000
   1860       9.1264      0.00000
   1861       9.1340      0.00000
   1862       9.1502      0.00000
   1863       9.1581      0.00000
   1864       9.1684      0.00000
   1865       9.1754      0.00000
   1866       9.1895      0.00000
   1867       9.1912      0.00000
   1868       9.1970      0.00000
   1869       9.2020      0.00000
   1870       9.2093      0.00000
   1871       9.2265      0.00000
   1872       9.2339      0.00000
   1873       9.2387      0.00000
   1874       9.2449      0.00000
   1875       9.2579      0.00000
   1876       9.2691      0.00000
   1877       9.2774      0.00000
   1878       9.2916      0.00000
   1879       9.2974      0.00000
   1880       9.3145      0.00000
   1881       9.3152      0.00000
   1882       9.3331      0.00000
   1883       9.3423      0.00000
   1884       9.3550      0.00000
   1885       9.3655      0.00000
   1886       9.3656      0.00000
   1887       9.3893      0.00000
   1888       9.4031      0.00000
   1889       9.4138      0.00000
   1890       9.4309      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.773   0.013   0.010   6.330  -0.005  -0.004   0.001  -0.003
  0.013 -49.773   0.012  -0.005   6.330  -0.005  -0.007   0.019
  0.010   0.012 -49.774  -0.004  -0.005   6.330  -0.006   0.017
  6.330  -0.005  -0.004   4.600   0.001   0.001  -0.000   0.000
 -0.005   6.330  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.330   0.001   0.001   4.600   0.000  -0.000
  0.001  -0.007  -0.006  -0.000   0.000   0.000   2.988 -10.951
 -0.003   0.019   0.017   0.000  -0.000  -0.000 -10.951  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.768   0.013   0.010   6.328  -0.005  -0.004   0.001  -0.002
  0.013 -49.767   0.011  -0.005   6.328  -0.005  -0.008   0.020
  0.010   0.011 -49.768  -0.004  -0.005   6.328  -0.007   0.018
  6.328  -0.005  -0.004   4.604   0.001   0.001  -0.000   0.000
 -0.005   6.328  -0.005   0.001   4.604   0.001   0.000  -0.000
 -0.004  -0.005   6.328   0.001   0.001   4.604   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.952  45.558
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.005  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.001  -0.005
 -0.005  -0.001  -0.001   0.060   0.005   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.005   0.062   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.062   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.010   0.009   0.803   0.012   0.010   0.014   0.003   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.001
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.003   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.001  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.001  -0.001  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.056   6.281
    2        0.138   6.088   0.056   6.282
    3        0.137   6.088   0.056   6.281
    4        0.138   6.089   0.056   6.282
    5        0.138   6.088   0.056   6.282
    6        0.138   6.089   0.056   6.283
    7        0.138   6.089   0.056   6.282
    8        0.138   6.089   0.056   6.283
    9        2.032   5.861   0.259   8.151
   10        2.032   5.861   0.260   8.153
   11        2.032   5.861   0.258   8.151
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.034   5.862   0.269   8.165
   19        2.033   5.863   0.271   8.168
   20        2.034   5.862   0.269   8.165
   21        2.033   5.862   0.267   8.161
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.161
   24        2.033   5.862   0.268   8.164
   25        2.033   5.861   0.265   8.158
   26        2.033   5.862   0.267   8.162
   27        2.033   5.861   0.264   8.158
   28        2.033   5.862   0.267   8.162
   29        2.033   5.863   0.270   8.165
   30        2.033   5.862   0.268   8.163
   31        2.033   5.862   0.269   8.165
   32        2.033   5.862   0.267   8.163
   33        2.035   5.867   0.278   8.180
   34        2.035   5.867   0.279   8.181
   35        2.035   5.867   0.278   8.180
   36        2.035   5.867   0.279   8.181
   37        2.035   5.867   0.280   8.182
   38        2.036   5.867   0.280   8.183
   39        2.035   5.867   0.279   8.181
   40        2.036   5.867   0.280   8.183
   41        2.038   5.868   0.296   8.202
   42        2.038   5.868   0.296   8.202
   43        2.038   5.868   0.296   8.202
   44        2.038   5.868   0.296   8.202
   45        2.037   5.869   0.299   8.205
   46        2.037   5.868   0.294   8.199
   47        2.037   5.869   0.299   8.205
   48        2.037   5.868   0.294   8.200
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.036   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.189
   56        2.036   5.867   0.289   8.192
   57        2.036   5.867   0.288   8.192
   58        2.036   5.868   0.288   8.191
   59        2.036   5.867   0.289   8.192
   60        2.036   5.868   0.288   8.191
   61        2.037   5.868   0.292   8.197
   62        2.036   5.867   0.288   8.192
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.288   8.192
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.797  12.526
   67        0.328   6.403   5.796  12.527
   68        0.328   6.401   5.797  12.526
   69        0.328   6.402   5.796  12.525
   70        0.322   6.392   5.815  12.529
   71        0.328   6.402   5.796  12.525
   72        0.322   6.392   5.815  12.529
   73        0.329   6.404   5.795  12.528
   74        0.324   6.395   5.810  12.529
   75        0.329   6.404   5.795  12.527
   76        0.324   6.395   5.810  12.528
   77        0.329   6.405   5.795  12.529
   78        0.328   6.404   5.795  12.528
   79        0.329   6.405   5.795  12.528
   80        0.328   6.404   5.795  12.528
   81        0.325   6.397   5.816  12.538
   82        0.330   6.406   5.799  12.535
   83        0.325   6.398   5.816  12.539
   84        0.330   6.406   5.799  12.535
   85        0.329   6.405   5.799  12.534
   86        0.330   6.405   5.799  12.534
   87        0.329   6.405   5.799  12.534
   88        0.330   6.405   5.799  12.534
   89        0.320   6.388   5.815  12.523
   90        0.327   6.401   5.793  12.521
   91        0.320   6.388   5.814  12.521
   92        0.327   6.401   5.793  12.521
   93        0.327   6.401   5.792  12.519
   94        0.327   6.401   5.792  12.519
   95        0.327   6.401   5.792  12.519
   96        0.327   6.400   5.792  12.519
   97        0.325   6.397   5.794  12.516
   98        0.324   6.394   5.795  12.513
   99        0.325   6.397   5.793  12.515
  100        0.324   6.394   5.795  12.513
  101        0.323   6.393   5.796  12.512
  102        0.323   6.393   5.795  12.511
  103        0.323   6.393   5.796  12.512
  104        0.323   6.393   5.795  12.511
  105        0.328   6.404   5.802  12.534
  106        0.328   6.403   5.796  12.528
  107        0.328   6.404   5.802  12.533
  108        0.328   6.403   5.796  12.528
  109        0.328   6.403   5.803  12.534
  110        0.328   6.403   5.796  12.527
  111        0.328   6.403   5.803  12.533
  112        0.328   6.403   5.796  12.527
  113        0.323   6.391   5.788  12.502
  114        0.320   6.386   5.796  12.502
  115        0.323   6.391   5.788  12.502
  116        0.320   6.386   5.796  12.502
  117        0.323   6.390   5.787  12.500
  118        0.320   6.384   5.794  12.498
  119        0.323   6.390   5.787  12.500
  120        0.320   6.384   5.794  12.498
  121        0.323   6.392   5.790  12.505
  122        0.323   6.390   5.788  12.501
  123        0.323   6.392   5.790  12.505
  124        0.323   6.391   5.788  12.501
  125        0.316   6.380   5.802  12.498
  126        0.323   6.390   5.789  12.502
  127        0.317   6.380   5.803  12.500
  128        0.323   6.390   5.789  12.503
  129        0.353   0.446   0.000   0.799
  130        0.353   0.446   0.000   0.798
  131        0.353   0.446   0.000   0.799
  132        0.353   0.446   0.000   0.798
  133        0.353   0.446   0.000   0.798
  134        0.352   0.445   0.000   0.797
  135        0.353   0.445   0.000   0.798
  136        0.352   0.445   0.000   0.797
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.350   0.438   0.000   0.788
  142        0.350   0.438   0.000   0.789
  143        0.350   0.438   0.000   0.788
  144        0.350   0.438   0.000   0.789
  145        0.352   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.352   0.444   0.000   0.796
  148        0.352   0.445   0.000   0.797
  149        0.352   0.444   0.000   0.796
  150        0.352   0.445   0.000   0.797
  151        0.353   0.445   0.000   0.798
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.446   0.000   0.799
  155        0.353   0.447   0.000   0.800
  156        0.353   0.445   0.000   0.798
  157        0.353   0.447   0.000   0.800
  158        0.353   0.445   0.000   0.798
  159        1.548   3.415   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.415   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.416   0.000   4.964
  164        1.548   3.419   0.000   4.967
  165        1.548   3.416   0.000   4.964
  166        1.548   3.419   0.000   4.967
  167        1.553   3.430   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.451   0.000   5.015
  180        1.563   3.454   0.000   5.017
  181        1.564   3.451   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.519   0.000   5.077
  184        1.558   3.521   0.000   5.079
  185        1.558   3.519   0.000   5.077
  186        1.558   3.521   0.000   5.078
  187        1.558   3.522   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.449   0.000   5.011
  192        1.562   3.447   0.000   5.009
  193        1.562   3.449   0.000   5.011
  194        1.562   3.447   0.000   5.009
  195        1.562   3.449   0.000   5.011
  196        1.562   3.447   0.000   5.009
  197        1.562   3.449   0.000   5.011
  198        1.562   3.447   0.000   5.009
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.071
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.071
  203        1.557   3.514   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.514   0.000   5.071
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.077
  208        1.558   3.521   0.000   5.080
  209        1.559   3.519   0.000   5.077
  210        1.558   3.521   0.000   5.080
  211        1.558   3.522   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.081
  214        1.558   3.521   0.000   5.079
  215        1.570   3.472   0.000   5.043
  216        1.558   3.519   0.000   5.077
  217        1.570   3.472   0.000   5.043
  218        1.558   3.519   0.000   5.077
  219        1.558   3.520   0.000   5.078
  220        1.558   3.520   0.000   5.078
  221        1.558   3.520   0.000   5.078
  222        1.558   3.520   0.000   5.078
  223        1.556   3.514   0.000   5.071
  224        1.556   3.513   0.000   5.069
  225        1.556   3.514   0.000   5.070
  226        1.556   3.513   0.000   5.069
  227        1.556   3.511   0.000   5.067
  228        1.556   3.513   0.000   5.069
  229        1.556   3.510   0.000   5.067
  230        1.556   3.513   0.000   5.069
  231        1.557   3.516   0.000   5.073
  232        1.557   3.516   0.000   5.073
  233        1.557   3.517   0.000   5.073
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.041
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.453   0.000   5.017
  240        1.564   3.453   0.000   5.016
  241        1.564   3.453   0.000   5.016
  242        1.564   3.453   0.000   5.016
  243        1.564   3.452   0.000   5.016
  244        1.564   3.453   0.000   5.017
  245        1.564   3.452   0.000   5.015
  246        1.564   3.453   0.000   5.017
  247        1.558   3.524   0.000   5.082
  248        1.558   3.522   0.000   5.080
  249        1.558   3.524   0.000   5.082
  250        1.558   3.522   0.000   5.080
  251        1.558   3.522   0.000   5.080
  252        1.558   3.522   0.000   5.080
  253        1.558   3.522   0.000   5.080
  254        1.558   3.521   0.000   5.080
  255        1.562   3.451   0.000   5.013
  256        1.562   3.450   0.000   5.012
  257        1.562   3.451   0.000   5.013
  258        1.562   3.450   0.000   5.012
  259        1.562   3.451   0.000   5.013
  260        1.562   3.450   0.000   5.012
  261        1.562   3.452   0.000   5.014
  262        1.562   3.450   0.000   5.012
  263        1.557   3.518   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.518   0.000   5.075
  266        1.557   3.517   0.000   5.074
  267        1.557   3.516   0.000   5.073
  268        1.557   3.516   0.000   5.072
  269        1.557   3.516   0.000   5.073
  270        1.557   3.516   0.000   5.072
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.077
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.011
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.557   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.455   0.000   5.012
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.012
  287        1.562   3.442   0.000   5.004
  288        1.562   3.442   0.000   5.004
  289        1.562   3.442   0.000   5.004
  290        1.562   3.442   0.000   5.004
  291        1.562   3.439   0.000   5.001
  292        1.562   3.442   0.000   5.004
  293        1.562   3.438   0.000   5.001
  294        1.562   3.442   0.000   5.004
  295        1.557   3.510   0.000   5.068
  296        1.557   3.512   0.000   5.070
  297        1.557   3.511   0.000   5.068
  298        1.557   3.512   0.000   5.070
  299        1.558   3.512   0.000   5.070
  300        1.558   3.512   0.000   5.070
  301        1.558   3.512   0.000   5.070
  302        1.558   3.512   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.524   0.000   5.081
  308        1.557   3.521   0.000   5.078
  309        1.557   3.524   0.000   5.081
  310        1.557   3.521   0.000   5.078
  311        1.557   3.451   0.000   5.009
  312        1.557   3.451   0.000   5.009
  313        1.557   3.451   0.000   5.009
  314        1.557   3.451   0.000   5.009
  315        1.557   3.451   0.000   5.008
  316        1.557   3.450   0.000   5.007
  317        1.557   3.451   0.000   5.008
  318        1.557   3.450   0.000   5.007
  319        1.563   3.448   0.000   5.011
  320        1.563   3.444   0.000   5.006
  321        1.563   3.448   0.000   5.011
  322        1.563   3.444   0.000   5.006
  323        1.563   3.442   0.000   5.005
  324        1.563   3.443   0.000   5.005
  325        1.563   3.442   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.513   0.000   5.071
  328        1.558   3.512   0.000   5.070
  329        1.558   3.513   0.000   5.071
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.069
  332        1.558   3.513   0.000   5.070
  333        1.558   3.512   0.000   5.069
  334        1.558   3.513   0.000   5.070
  335        1.569   3.476   0.000   5.045
  336        1.557   3.521   0.000   5.078
  337        1.569   3.476   0.000   5.045
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.079
  343        1.552   3.510   0.000   5.062
  344        1.552   3.509   0.000   5.061
  345        1.552   3.510   0.000   5.062
  346        1.552   3.509   0.000   5.061
  347        1.552   3.509   0.000   5.062
  348        1.552   3.509   0.000   5.062
  349        1.552   3.510   0.000   5.062
  350        1.552   3.509   0.000   5.062
  351        1.557   3.509   0.000   5.066
  352        1.557   3.507   0.000   5.064
  353        1.557   3.509   0.000   5.066
  354        1.557   3.507   0.000   5.064
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.066
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.066
  359        1.558   3.512   0.000   5.069
  360        1.558   3.511   0.000   5.069
  361        1.558   3.512   0.000   5.069
  362        1.558   3.511   0.000   5.069
  363        1.570   3.468   0.000   5.038
  364        1.558   3.511   0.000   5.069
  365        1.570   3.468   0.000   5.038
  366        1.558   3.511   0.000   5.069
  367        2.260   6.286   1.996  10.543
  368        2.260   6.286   1.996  10.543
--------------------------------------------------
tot        475.0911537.648 391.0532403.793
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.023
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.023
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.776   3.870
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.776   3.870
   73        0.017   0.078   3.833   3.928
   74        0.019   0.075   3.790   3.884
   75        0.017   0.078   3.833   3.928
   76        0.019   0.075   3.790   3.884
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.782   3.875
   82        0.017   0.077   3.827   3.921
   83        0.018   0.075   3.782   3.875
   84        0.017   0.077   3.827   3.921
   85        0.017   0.077   3.827   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.827   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.773   3.864
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.865
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.835   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.829   3.924
  104        0.019   0.077   3.830   3.925
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.824   3.922
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.824   3.922
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.849   3.954
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.936
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.936
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.917
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.345   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.345   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.178   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.178   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.343
  192        0.013   0.330   0.000   0.343
  193        0.013   0.329   0.000   0.343
  194        0.013   0.330   0.000   0.343
  195        0.013   0.330   0.000   0.343
  196        0.013   0.330   0.000   0.343
  197        0.013   0.330   0.000   0.343
  198        0.013   0.330   0.000   0.343
  199        0.008   0.178   0.000   0.185
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.185
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.191   0.000   0.198
  208        0.008   0.181   0.000   0.189
  209        0.007   0.191   0.000   0.198
  210        0.008   0.181   0.000   0.189
  211        0.008   0.183   0.000   0.190
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.190
  214        0.008   0.183   0.000   0.191
  215        0.007   0.108   0.000   0.115
  216        0.008   0.178   0.000   0.186
  217        0.007   0.108   0.000   0.115
  218        0.008   0.178   0.000   0.186
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.171   0.000   0.177
  228        0.007   0.166   0.000   0.173
  229        0.007   0.171   0.000   0.177
  230        0.007   0.166   0.000   0.173
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.180
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.180
  235        0.006   0.111   0.000   0.117
  236        0.007   0.174   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.174   0.000   0.182
  239        0.014   0.343   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.343   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.343   0.000   0.357
  245        0.013   0.337   0.000   0.350
  246        0.014   0.343   0.000   0.357
  247        0.008   0.176   0.000   0.183
  248        0.008   0.181   0.000   0.189
  249        0.008   0.176   0.000   0.183
  250        0.008   0.181   0.000   0.189
  251        0.008   0.180   0.000   0.188
  252        0.008   0.182   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.182   0.000   0.190
  255        0.013   0.330   0.000   0.344
  256        0.013   0.331   0.000   0.345
  257        0.013   0.330   0.000   0.344
  258        0.013   0.331   0.000   0.345
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.172   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.172   0.000   0.179
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.180
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.180
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.175   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.321   0.000   0.335
  280        0.013   0.320   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.320   0.000   0.334
  283        0.013   0.319   0.000   0.331
  284        0.013   0.317   0.000   0.330
  285        0.013   0.319   0.000   0.331
  286        0.013   0.317   0.000   0.330
  287        0.013   0.338   0.000   0.351
  288        0.013   0.338   0.000   0.351
  289        0.013   0.338   0.000   0.351
  290        0.013   0.338   0.000   0.351
  291        0.012   0.327   0.000   0.339
  292        0.013   0.337   0.000   0.350
  293        0.012   0.327   0.000   0.339
  294        0.013   0.337   0.000   0.350
  295        0.007   0.180   0.000   0.187
  296        0.007   0.181   0.000   0.188
  297        0.007   0.180   0.000   0.187
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.182
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.182
  307        0.007   0.168   0.000   0.176
  308        0.007   0.174   0.000   0.182
  309        0.007   0.168   0.000   0.176
  310        0.007   0.174   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.329
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.329
  315        0.013   0.314   0.000   0.327
  316        0.013   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.013   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.341   0.000   0.354
  321        0.013   0.329   0.000   0.342
  322        0.013   0.341   0.000   0.354
  323        0.013   0.340   0.000   0.353
  324        0.013   0.342   0.000   0.355
  325        0.013   0.340   0.000   0.353
  326        0.013   0.342   0.000   0.355
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.007   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.007   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.114
  336        0.007   0.172   0.000   0.180
  337        0.006   0.107   0.000   0.114
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.164
  348        0.007   0.164   0.000   0.171
  349        0.007   0.158   0.000   0.164
  350        0.007   0.164   0.000   0.171
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.185
  356        0.007   0.178   0.000   0.185
  357        0.007   0.177   0.000   0.185
  358        0.007   0.178   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.007   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.007   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.121
  364        0.007   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.120
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.873 246.088 298.347
 
    FORLOC:  cpu time    0.5079: real time    0.5076
    FORNL :  cpu time  918.9933: real time  919.2533
    STRESS:  cpu time  865.4234: real time  865.7160
    FORCOR:  cpu time    1.4698: real time    1.4775
    OFIELD:  cpu time    0.0050: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9062.43428  9062.43428  9062.43428
  Ewald  -56770.15260-56963.77251-56929.51473  -606.30040  -825.17699  -707.31955
  Hartree 41234.38245 41121.72664 40940.09310  -355.30990  -610.22891  -489.96650
  E(xc)  -15306.56848-15307.54597-15305.74705    -0.87928    -0.86246    -0.88662
  Local  -26560.71179-26248.28703-26103.27415   954.45663  1433.67050  1194.80827
  n-local -8762.92031 -8766.80461 -8762.57549     0.27614     2.54024     0.38933
  augment 12432.01894 12425.88402 12431.90417     0.58893    -1.49396    -1.69316
  Kinetic 44671.22061 44675.80764 44666.51249     7.18556     1.67833     4.75411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.29689    -0.55754    -0.16737     0.01769     0.12674     0.08586
  in kB      -0.08153    -0.15311    -0.04596     0.00486     0.03480     0.02358
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5834.15
      direct lattice vectors                 reciprocal lattice vectors
    18.011731433 -0.072749632 -0.101799423     0.055522077  0.000228058  0.000315888
    -0.073038510 17.953297108 -0.123903865     0.000227158  0.055703650  0.000384042
    -0.102147223 -0.123981653 18.043450871     0.000314810  0.000383802  0.055426190

  length of vectors
    18.012166023 17.953873227 18.044165950     0.055523444  0.055705437  0.055428413


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.155E+03 0.561E+02 0.112E+03   -.154E+03 -.562E+02 -.110E+03   -.158E+01 0.168E+00 -.176E+01
   0.157E+03 0.545E+02 0.971E+02   -.155E+03 -.548E+02 -.955E+02   -.170E+01 0.231E+00 -.168E+01
   0.155E+03 0.559E+02 0.112E+03   -.153E+03 -.561E+02 -.110E+03   -.158E+01 0.165E+00 -.176E+01
   0.157E+03 0.544E+02 0.970E+02   -.155E+03 -.546E+02 -.954E+02   -.170E+01 0.227E+00 -.167E+01
   0.138E+03 0.557E+02 0.126E+03   -.136E+03 -.561E+02 -.124E+03   -.165E+01 0.366E+00 -.183E+01
   0.138E+03 0.624E+02 0.741E+02   -.136E+03 -.624E+02 -.721E+02   -.195E+01 -.368E-02 -.200E+01
   0.138E+03 0.550E+02 0.126E+03   -.136E+03 -.554E+02 -.124E+03   -.164E+01 0.373E+00 -.182E+01
   0.138E+03 0.620E+02 0.739E+02   -.136E+03 -.619E+02 -.719E+02   -.195E+01 -.675E-02 -.199E+01
   -.844E+02 -.665E+02 0.155E+03   0.832E+02 0.649E+02 -.153E+03   0.121E+01 0.156E+01 -.223E+01
   -.813E+02 -.744E+02 0.903E+02   0.799E+02 0.727E+02 -.879E+02   0.140E+01 0.164E+01 -.231E+01
   -.849E+02 -.667E+02 0.155E+03   0.837E+02 0.652E+02 -.152E+03   0.121E+01 0.156E+01 -.223E+01
   -.815E+02 -.744E+02 0.907E+02   0.801E+02 0.728E+02 -.884E+02   0.140E+01 0.163E+01 -.231E+01
   -.921E+02 -.667E+02 0.136E+03   0.909E+02 0.650E+02 -.134E+03   0.119E+01 0.165E+01 -.229E+01
   -.932E+02 -.666E+02 0.120E+03   0.919E+02 0.650E+02 -.118E+03   0.128E+01 0.159E+01 -.219E+01
   -.919E+02 -.669E+02 0.136E+03   0.907E+02 0.653E+02 -.134E+03   0.120E+01 0.164E+01 -.229E+01
   -.931E+02 -.668E+02 0.120E+03   0.918E+02 0.652E+02 -.118E+03   0.128E+01 0.158E+01 -.219E+01
   -.109E+03 0.160E+03 -.956E+02   0.107E+03 -.159E+03 0.952E+02   0.211E+01 -.169E+01 0.443E+00
   -.131E+03 0.123E+03 -.666E+02   0.129E+03 -.121E+03 0.659E+02   0.209E+01 -.208E+01 0.664E+00
   -.108E+03 0.159E+03 -.959E+02   0.106E+03 -.158E+03 0.955E+02   0.210E+01 -.169E+01 0.441E+00
   -.131E+03 0.122E+03 -.663E+02   0.129E+03 -.120E+03 0.657E+02   0.209E+01 -.208E+01 0.665E+00
   -.139E+03 0.126E+03 -.800E+02   0.137E+03 -.124E+03 0.792E+02   0.202E+01 -.221E+01 0.762E+00
   -.133E+03 0.125E+03 -.736E+02   0.131E+03 -.123E+03 0.729E+02   0.209E+01 -.213E+01 0.738E+00
   -.139E+03 0.126E+03 -.801E+02   0.137E+03 -.124E+03 0.793E+02   0.202E+01 -.221E+01 0.763E+00
   -.133E+03 0.124E+03 -.735E+02   0.131E+03 -.122E+03 0.727E+02   0.209E+01 -.213E+01 0.736E+00
   0.168E+03 -.472E+02 -.140E+03   -.166E+03 0.458E+02 0.137E+03   -.142E+01 0.141E+01 0.210E+01
   0.161E+03 -.438E+02 -.131E+03   -.159E+03 0.426E+02 0.129E+03   -.164E+01 0.127E+01 0.204E+01
   0.168E+03 -.474E+02 -.139E+03   -.166E+03 0.460E+02 0.137E+03   -.142E+01 0.141E+01 0.210E+01
   0.161E+03 -.441E+02 -.131E+03   -.159E+03 0.428E+02 0.129E+03   -.165E+01 0.127E+01 0.204E+01
   0.120E+03 -.680E+02 -.159E+03   -.119E+03 0.671E+02 0.157E+03   -.150E+01 0.918E+00 0.190E+01
   0.149E+03 -.422E+02 -.126E+03   -.148E+03 0.409E+02 0.124E+03   -.163E+01 0.130E+01 0.203E+01
   0.120E+03 -.681E+02 -.158E+03   -.119E+03 0.671E+02 0.156E+03   -.150E+01 0.912E+00 0.190E+01
   0.149E+03 -.424E+02 -.126E+03   -.147E+03 0.412E+02 0.124E+03   -.163E+01 0.129E+01 0.203E+01
   0.115E+03 0.798E+02 0.106E+03   -.114E+03 -.788E+02 -.105E+03   -.101E+01 -.974E+00 -.770E+00
   0.677E+02 0.930E+02 0.839E+02   -.662E+02 -.918E+02 -.830E+02   -.150E+01 -.118E+01 -.951E+00
   0.114E+03 0.789E+02 0.106E+03   -.113E+03 -.779E+02 -.105E+03   -.102E+01 -.969E+00 -.771E+00
   0.676E+02 0.923E+02 0.838E+02   -.661E+02 -.912E+02 -.829E+02   -.150E+01 -.118E+01 -.952E+00
   0.388E+02 0.910E+02 0.942E+02   -.371E+02 -.897E+02 -.931E+02   -.167E+01 -.123E+01 -.102E+01
   0.541E+02 0.932E+02 0.844E+02   -.526E+02 -.920E+02 -.834E+02   -.148E+01 -.118E+01 -.100E+01
   0.393E+02 0.900E+02 0.942E+02   -.376E+02 -.888E+02 -.932E+02   -.167E+01 -.123E+01 -.102E+01
   0.542E+02 0.926E+02 0.844E+02   -.527E+02 -.914E+02 -.834E+02   -.148E+01 -.118E+01 -.100E+01
   -.588E+02 -.179E+03 0.126E+03   0.579E+02 0.177E+03 -.124E+03   0.860E+00 0.182E+01 -.191E+01
   -.748E+02 -.182E+03 0.117E+03   0.741E+02 0.181E+03 -.115E+03   0.680E+00 0.177E+01 -.179E+01
   -.588E+02 -.180E+03 0.126E+03   0.579E+02 0.178E+03 -.124E+03   0.858E+00 0.182E+01 -.191E+01
   -.748E+02 -.183E+03 0.117E+03   0.741E+02 0.181E+03 -.115E+03   0.679E+00 0.178E+01 -.179E+01
   -.149E+03 -.162E+03 0.144E+03   0.148E+03 0.161E+03 -.142E+03   0.314E+00 0.155E+01 -.166E+01
   -.916E+02 -.183E+03 0.116E+03   0.908E+02 0.181E+03 -.115E+03   0.701E+00 0.179E+01 -.181E+01
   -.149E+03 -.164E+03 0.143E+03   0.148E+03 0.162E+03 -.142E+03   0.314E+00 0.156E+01 -.166E+01
   -.916E+02 -.184E+03 0.116E+03   0.909E+02 0.182E+03 -.115E+03   0.700E+00 0.180E+01 -.181E+01
   -.845E+02 0.138E+03 -.651E+02   0.830E+02 -.136E+03 0.644E+02   0.146E+01 -.223E+01 0.616E+00
   -.924E+02 0.139E+03 -.945E+02   0.910E+02 -.137E+03 0.939E+02   0.141E+01 -.223E+01 0.562E+00
   -.847E+02 0.138E+03 -.651E+02   0.832E+02 -.136E+03 0.645E+02   0.147E+01 -.222E+01 0.618E+00
   -.924E+02 0.139E+03 -.944E+02   0.910E+02 -.137E+03 0.939E+02   0.141E+01 -.223E+01 0.563E+00
   -.132E+03 0.138E+03 -.530E+02   0.131E+03 -.135E+03 0.524E+02   0.130E+01 -.236E+01 0.592E+00
   -.117E+03 0.138E+03 -.106E+03   0.116E+03 -.136E+03 0.105E+03   0.124E+01 -.210E+01 0.628E+00
   -.132E+03 0.136E+03 -.535E+02   0.131E+03 -.134E+03 0.529E+02   0.130E+01 -.236E+01 0.594E+00
   -.117E+03 0.138E+03 -.105E+03   0.116E+03 -.136E+03 0.105E+03   0.124E+01 -.210E+01 0.629E+00
   0.779E+02 -.125E+03 -.115E+03   -.767E+02 0.124E+03 0.113E+03   -.123E+01 0.809E+00 0.213E+01
   0.627E+02 -.125E+03 -.165E+03   -.615E+02 0.124E+03 0.163E+03   -.123E+01 0.538E+00 0.216E+01
   0.780E+02 -.126E+03 -.116E+03   -.767E+02 0.126E+03 0.113E+03   -.123E+01 0.816E+00 0.213E+01
   0.627E+02 -.126E+03 -.165E+03   -.615E+02 0.125E+03 0.163E+03   -.123E+01 0.542E+00 0.216E+01
   0.348E+02 -.127E+03 -.131E+03   -.334E+02 0.127E+03 0.128E+03   -.139E+01 0.713E+00 0.210E+01
   0.415E+02 -.129E+03 -.156E+03   -.401E+02 0.129E+03 0.154E+03   -.134E+01 0.758E+00 0.211E+01
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   -.107E+03 -.120E+03 -.101E+03   0.105E+03 0.131E+03 0.100E+03   0.190E+01 -.114E+02 0.148E+01
   -.108E+03 -.121E+03 -.110E+03   0.106E+03 0.132E+03 0.109E+03   0.188E+01 -.115E+02 0.154E+01
   -.107E+03 -.120E+03 -.102E+03   0.105E+03 0.131E+03 0.100E+03   0.190E+01 -.114E+02 0.148E+01
   -.107E+03 -.121E+03 -.110E+03   0.106E+03 0.132E+03 0.109E+03   0.188E+01 -.115E+02 0.154E+01
   0.123E+03 -.116E+03 0.122E+03   -.120E+03 0.127E+03 -.122E+03   -.332E+01 -.110E+02 -.636E+00
   0.117E+03 -.118E+03 0.126E+03   -.114E+03 0.129E+03 -.126E+03   -.331E+01 -.111E+02 -.633E+00
   0.123E+03 -.117E+03 0.122E+03   -.120E+03 0.128E+03 -.122E+03   -.332E+01 -.110E+02 -.640E+00
   0.117E+03 -.118E+03 0.126E+03   -.114E+03 0.129E+03 -.126E+03   -.331E+01 -.111E+02 -.632E+00
   -.257E+02 -.222E+03 -.116E+02   0.287E+02 0.232E+03 0.133E+02   -.307E+01 -.102E+02 -.166E+01
   0.111E+03 -.118E+03 0.128E+03   -.108E+03 0.129E+03 -.127E+03   -.336E+01 -.111E+02 -.740E+00
   -.257E+02 -.223E+03 -.116E+02   0.288E+02 0.233E+03 0.133E+02   -.307E+01 -.102E+02 -.167E+01
   0.111E+03 -.118E+03 0.128E+03   -.108E+03 0.129E+03 -.127E+03   -.336E+01 -.111E+02 -.748E+00
   0.221E+02 -.300E+02 -.108E+01   -.222E+02 0.301E+02 0.114E+01   0.145E+00 -.586E-01 -.597E-01
   0.219E+02 -.315E+02 -.850E+00   -.221E+02 0.316E+02 0.914E+00   0.149E+00 -.594E-01 -.627E-01
 -----------------------------------------------------------------------------------------------
   0.483E+02 0.315E+02 0.362E+02   0.161E-11 -.128E-11 -.401E-11   -.483E+02 -.314E+02 -.363E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34627      1.40986      1.36358        -0.027830      0.003792     -0.015711
      1.28464      1.34360     10.39036        -0.002961      0.005561     -0.003038
      1.30957     10.38627      1.30154        -0.025450      0.002907     -0.014492
      1.24812     10.31997     10.32833        -0.002383      0.005500     -0.002234
     10.35162      1.36195      1.29237         0.003933     -0.005791     -0.027477
     10.29287      1.31218     10.34632         0.008282      0.001100      0.005616
     10.31496     10.33766      1.23062         0.006154     -0.005599     -0.019155
     10.25590     10.28801     10.28406         0.011094      0.001487      0.007513
      7.64811      7.68347      1.26040         0.003590      0.008549     -0.002831
      7.60662      7.60805     10.33109        -0.000519      0.001867     -0.003026
      7.61085     16.65945      1.19759         0.005046      0.006786     -0.005924
      7.56971     16.58423     10.26943         0.000736      0.002692     -0.001985
     16.66257      7.64148      1.23169        -0.005355      0.008660      0.000601
     16.63067      7.57623     10.26610        -0.008231     -0.000497     -0.005431
     16.62661     16.61737      1.16961        -0.005974      0.007374     -0.000447
     16.59437     16.55241     10.20426        -0.008907      0.000106     -0.004976
      7.69088      1.21221      7.61188         0.012778      0.010672     -0.008125
      7.68206      1.24216     16.61613         0.015539     -0.003896     -0.005805
      7.65444     10.18750      7.54933         0.012551      0.008013     -0.011244
      7.64587     10.21805     16.55447         0.012614     -0.003762     -0.004828
     16.74234      1.26343      7.54669        -0.004123     -0.003621     -0.000864
     16.69698      1.20586     16.57162        -0.001033     -0.007113     -0.005480
     16.70559     10.23938      7.48459        -0.003504     -0.004978     -0.003009
     16.66029     10.18204     16.50964         0.000154     -0.007596     -0.004569
      1.36478      7.61240      7.72908         0.002820     -0.001995      0.009959
      1.30605      7.55122     16.75166        -0.002380     -0.000895      0.007565
      1.32811     16.58849      7.66717         0.001707     -0.003029      0.011943
      1.26954     16.52736     16.68963        -0.003814     -0.003024      0.006453
     10.40456      7.66941      7.69334         0.008047     -0.011161      0.005470
     10.32022      7.51508     16.69512        -0.000475     -0.002811      0.010764
     10.36816     16.64532      7.63246         0.007234     -0.008585      0.007531
     10.28370     16.49106     16.63274        -0.000473     -0.002865      0.008998
      5.67173      5.82636      5.81090         0.002844      0.004979      0.001293
      5.72048      5.71657     14.84311        -0.004241      0.001468     -0.011518
      5.63439     14.80240      5.74923         0.001976      0.000701      0.001917
      5.68388     14.69279     14.78107        -0.003916     -0.000278     -0.011172
     14.79478      5.73905      5.76474        -0.010158      0.006205     -0.003498
     14.73679      5.68230     14.78770        -0.008884      0.001190     -0.000384
     14.75851     14.71468      5.70291        -0.007727      0.005425     -0.003842
     14.70033     14.65834     14.72576        -0.008508      0.001372     -0.001076
      3.03642      3.14777      5.78990        -0.000751      0.011831      0.006878
      2.98977      3.08423     14.81684         0.001163      0.007679     -0.007034
      2.99972     12.12374      5.72795        -0.000627      0.007588      0.004956
      2.95320     12.06054     14.75480         0.001669      0.005506     -0.004462
     12.14903      3.06468      5.73462        -0.013925      0.003833      0.001233
     12.00539      3.04931     14.76922        -0.002776      0.001274      0.001230
     12.11258     12.03962      5.67195        -0.014130     -0.002300      0.000140
     11.96892     12.02534     14.70736        -0.002834      0.000952      0.002459
      3.12435      5.71437      3.01925         0.001112     -0.000470      0.000115
      3.08627      5.64447     12.06386         0.010281     -0.007436     -0.012919
      3.08767     14.69051      2.95714         0.000065     -0.006813     -0.000848
      3.04971     14.62057     12.00191         0.010009     -0.008297     -0.012334
     12.15664      5.65878      2.98241         0.005919      0.000764     -0.005158
     12.10156      5.63366     12.03582         0.000619     -0.003546     -0.001330
     12.12057     14.63402      2.91971         0.008099     -0.003976     -0.005873
     12.06515     14.60985     11.97424         0.000518     -0.002038     -0.000238
      5.82268      3.07831      3.18776         0.000214      0.004892      0.016725
      5.77337      2.97610     12.24877        -0.000408      0.003267      0.005078
      5.78653     12.05400      3.12611        -0.001762     -0.000932      0.014065
      5.73690     11.95222     12.18688        -0.001627      0.001757      0.006115
     14.85534      3.01205      3.12552         0.005384     -0.004056      0.008269
     14.78807      2.96338     12.17005        -0.002771     -0.000896      0.002017
     14.81882     11.98753      3.06352         0.004350     -0.006644      0.007860
     14.75161     11.93950     12.10825        -0.001659     -0.000835      0.002066
      2.06588      4.33190     17.98364        -0.004867      0.000951      0.009843
      2.11333      4.40064      8.97124        -0.006344     -0.006662     -0.003816
      2.02942     13.30771     17.92160        -0.004407     -0.001527      0.010406
      2.07694     13.37644      8.90926        -0.007050     -0.006772     -0.003215
     11.06669      4.29389     17.93913         0.015977     -0.000429     -0.000794
     11.15915      4.36211      8.96860        -0.000426     -0.027122     -0.006003
     11.03022     13.26905     17.87698         0.017582      0.001637     -0.000858
     11.12324     13.33734      8.90691        -0.002990     -0.024529     -0.007813
      6.75480      4.48684     -0.02933         0.005286     -0.001222      0.001706
      6.66127      4.41163      9.03656         0.012457     -0.017383      0.000956
      6.71790     13.46226     -0.09157         0.005626     -0.003015      0.002104
      6.62446     13.38712      8.97472         0.012383     -0.017036      0.000496
     15.75871      4.44528     -0.08673        -0.001090     -0.000668      0.011402
     15.71161      4.37292      8.94651         0.007150      0.005967     -0.006610
     15.72199     13.42093     -0.14860        -0.000636     -0.001192      0.010347
     15.67524     13.34857      8.88470         0.007308      0.007460     -0.007126
      8.95306      2.14715      4.32084         0.008967     -0.008501      0.007891
      8.88974      2.12078     13.39469         0.014042     -0.006154     -0.010710
      8.91711     11.12202      4.25867         0.006157     -0.007764      0.007526
      8.85339     11.09675     13.33286         0.011657     -0.005963     -0.010024
     17.95671      2.13906      4.31543        -0.006057      0.013901      0.007874
     17.89836      2.07789     13.34010         0.012468     -0.005227      0.003910
     17.92003     11.11509      4.25346        -0.003665      0.011867      0.007541
     17.86185     11.05407     13.27816         0.013718     -0.005530      0.004828
      8.94028      6.66131      4.37406         0.010957      0.012997      0.010171
      8.89401      6.55387     13.45154         0.003367      0.003339     -0.007068
      8.90317     15.63686      4.31213         0.011766      0.013659      0.011898
      8.85734     15.53005     13.38963         0.004670      0.004034     -0.007119
     17.95009      6.58962      4.36892         0.006535     -0.014347      0.008536
     17.90062      6.52621     13.39517         0.001848      0.000351     -0.003758
     17.91363     15.56578      4.30699         0.005174     -0.016011      0.008879
     17.86405     15.50236     13.33327         0.001599      0.000710     -0.003533
      4.40002      8.91815      2.14451        -0.001370      0.002659      0.007192
      4.34901      8.83408     11.14971        -0.011080      0.012880     -0.006627
      4.36323     17.89487      2.08250        -0.000939      0.001509      0.006697
      4.31242     17.81075     11.08796        -0.011846      0.013546     -0.007344
     13.40041      8.86442      2.09587        -0.017651     -0.002333      0.005164
     13.36096      8.82300     11.09609        -0.012072      0.013921     -0.012417
     13.36470     17.84112      2.03340        -0.020158     -0.003026      0.005301
     13.32446     17.79971     11.03434        -0.011428      0.016302     -0.013813
      4.47213      8.92493      6.66341        -0.008556      0.012945      0.018662
      4.42958      8.85358     15.68761         0.002890      0.003349     -0.007845
      4.50841     -0.05157      6.72553        -0.006993      0.014382      0.021399
      4.46602     -0.12315     15.74953         0.003482      0.002512     -0.009685
     13.49788      8.86202      6.61190         0.016371     -0.005794     -0.008271
     13.43934      8.81475     15.63389        -0.012004      0.008979      0.002904
     13.46211     17.83898      6.55054         0.014464     -0.002782     -0.006659
     13.47600     -0.16193     15.69565        -0.012677      0.009337      0.002496
      4.45813      2.19363      0.00424         0.009265      0.012011     -0.008904
      4.37836      2.13336      9.03549         0.013943      0.014247      0.006861
      4.42157     11.16949     -0.05761         0.009389      0.010301     -0.007655
      4.34191     11.10912      8.97333         0.012240      0.013636      0.006865
     13.46076      2.14892     -0.04848         0.011262     -0.006016      0.010476
     13.40224      2.10135      8.96956         0.021126     -0.005643      0.016865
     13.42405     11.12444     -0.10991         0.012651     -0.004292      0.009772
     13.36585     11.07682      8.90741         0.020509     -0.004766      0.014700
      2.18468     -0.03689      4.46498        -0.017762     -0.004647      0.001607
      2.13831     -0.09784     13.48638         0.000729     -0.008839     -0.008815
      2.14828      8.93977      4.40293        -0.016605     -0.004648      0.000699
      2.10190      8.87887     13.42436         0.001120     -0.008684     -0.007554
     11.10002     17.84790      4.29024        -0.002386     -0.000519     -0.013430
     11.13906     -0.12558     13.43645         0.009773     -0.013263     -0.001710
     11.13576      8.87085      4.35196        -0.002996     -0.002851     -0.013659
     11.10269      8.85097     13.37444         0.008676     -0.015059      0.000033
      6.68850      8.92512      4.37682         0.015099      0.000992      0.007790
      6.63149      8.82908     13.40767         0.002415      0.004390     -0.001342
      6.72477     -0.05121      4.43872         0.014780      0.001861      0.008962
      6.59503     17.80580     13.34577         0.002012      0.004347     -0.002021
     15.69762      8.85982      4.33024         0.004980      0.001276     -0.009518
     15.63921      8.80158     13.35291        -0.001593      0.002989     -0.003002
     15.66140     17.83647      4.26834         0.005244      0.002445     -0.009271
     15.60280     17.77822     13.29092        -0.001422      0.003168     -0.002674
     -0.00244      4.45156      2.19275         0.002355     -0.000186     -0.001741
     -0.05247      4.38613     11.22240         0.002904     -0.000122      0.004844
     -0.03914     13.42738      2.13088         0.003585     -0.000457     -0.002615
     -0.08898     13.36217     11.16050         0.003398      0.000355      0.005530
      9.00430      4.41563      2.14509        -0.002689     -0.005314      0.008100
      8.94938      4.35024     11.17979        -0.005181     -0.002484     -0.009154
      8.96763     13.39075      2.08287        -0.001254     -0.005453      0.007627
      8.91265     13.32619     11.11800        -0.003761     -0.003228     -0.009196
      8.85476      4.34420     15.69862        -0.006581      0.003051     -0.000927
      8.81830     13.32014     15.63660        -0.007427      0.002116     -0.001172
     17.91280      4.37061      6.62561        -0.002350     -0.002795      0.001067
     17.86230      4.30845     15.64356        -0.007195     -0.002417     -0.001393
     17.87646     13.34645      6.56369        -0.003575     -0.003698      0.000811
     17.82583     13.28445     15.58169        -0.007387     -0.002717     -0.001345
      4.43838      6.63025      8.91841         0.008248     -0.013624     -0.004015
      4.38478      6.58464     17.94781         0.007761     -0.003775     -0.004128
      4.40166     15.60649      8.85666         0.007971     -0.013818     -0.003924
      4.34803     15.56069     17.88561         0.008533     -0.004794     -0.004110
     13.47230      6.60034      8.88360        -0.008782     -0.011634      0.012526
     13.39235      6.53973     17.89687        -0.001806      0.000945      0.001410
     13.43620     15.57659      8.82199        -0.009266     -0.011872      0.012771
     13.35599     15.51582     17.83451        -0.001015     -0.000494      0.001339
      0.16772      0.18009      0.15249         0.000239     -0.001772      0.000450
      0.11382      0.11486      9.17327         0.004543     -0.003437     -0.006826
      0.13100      9.15681      0.09058         0.000869     -0.001425      0.001132
      0.07718      9.09159      9.11124         0.005237     -0.004276     -0.007358
      9.16690      0.14069      0.08358        -0.001830     -0.000302      0.013420
      9.10773      0.08311      9.12720         0.005211      0.004476      0.003834
      9.13066      9.11714      0.02255        -0.002960     -0.000975      0.011386
      9.07130      9.05938      9.06441         0.003923      0.003564      0.005304
      4.43752      4.44451      4.45840        -0.012338     -0.000287      0.003854
      4.39821      4.36442     13.49492        -0.000615     -0.001444     -0.006606
      4.40074     13.42003      4.39630        -0.012579     -0.000820      0.004285
      4.36171     13.34046     13.43298        -0.000934     -0.001408     -0.006286
     13.47771      4.37656      4.40780         0.008565      0.003194     -0.002621
     13.40628      4.33581     13.44106        -0.001542     -0.002921     -0.001553
     13.44151     13.35124      4.34572         0.008387      0.005291     -0.004050
     13.36982     13.31162     13.37920        -0.001373     -0.001252     -0.000908
      3.23246      3.22582      7.99886         0.005805     -0.007095      0.009244
      3.18084      3.14216     17.02666         0.001849      0.007711     -0.004996
      3.19580     12.20139      7.93689         0.005256     -0.007887      0.008596
      3.14419     12.11782     16.96470         0.003740      0.004943     -0.002666
     12.22498      3.20053      7.94212        -0.000244      0.001793      0.010512
     12.17471      3.10171     16.98155         0.002978     -0.002295     -0.000033
     12.18846     12.17581      7.87981         0.001564     -0.001546      0.007383
     12.13854     12.07718     16.91958         0.001916     -0.003484      0.000523
      5.63187      5.63336      8.05883         0.000757     -0.009896      0.012399
      5.59209      5.61073     17.09602         0.001787     -0.001741      0.000852
      5.59480     14.60904      7.99720         0.000049     -0.010897      0.012230
      5.55525     14.58650     17.03392         0.002327     -0.003942      0.001744
     14.65316      5.61447      8.01479        -0.012718      0.004776     -0.003243
     14.58930      5.56169     17.03600        -0.010805     -0.002336     -0.001102
     14.61704     14.59054      7.95312        -0.013050      0.005926     -0.002398
     14.55298     14.53752     16.97389        -0.011568     -0.003178     -0.001031
      5.64170      3.31143      0.98211        -0.005402      0.018900      0.014936
      5.55223      3.25546     10.04147         0.000267      0.011191      0.012266
      5.60521     12.28698      0.92039        -0.007455      0.015053      0.012946
      5.51539     12.23106      9.97961        -0.000255      0.010343      0.013607
     14.64337      3.26976      0.92541        -0.011297      0.006976      0.003883
     14.58342      3.20805      9.95944        -0.006390      0.019061     -0.006389
     14.60664     12.24543      0.86357        -0.011009      0.006184      0.003899
     14.54705     12.18355      9.89735        -0.005010      0.018473     -0.005656
      3.25023      5.76308      0.76432        -0.014799      0.016212     -0.005463
      3.19724      5.70928      9.79527        -0.015152      0.008263     -0.013128
      3.21378     14.73892      0.70225        -0.016169      0.013172     -0.006758
      3.16061     14.68523      9.73336        -0.015655      0.007779     -0.012674
     12.25166      5.72346      0.71808        -0.007564      0.015609     -0.002404
     12.24186      5.66221      9.77026        -0.021269      0.010701     -0.012625
     12.21554     14.69880      0.65540        -0.006471      0.014358     -0.001769
     12.20564     14.63801      9.70840        -0.018296      0.014029     -0.011122
      8.05625      3.30819      3.15948         0.020569     -0.001092      0.004021
      7.99830      3.23724     12.17167         0.000924     -0.003942     -0.004879
      8.02018     12.28272      3.09711         0.020183     -0.005611      0.004057
      7.96168     12.21307     12.10987         0.001342     -0.003730     -0.004512
     17.07345      3.25471      3.08948        -0.001198     -0.007755      0.002639
     17.01292      3.19546     12.11716        -0.000471     -0.005201      0.003753
     17.03674     12.23034      3.02730         0.000341     -0.008854      0.002471
     16.97638     12.17154     12.05522         0.000128     -0.005298      0.003945
      7.94436      5.54980      5.62101        -0.014974      0.002192     -0.010164
      7.95508      5.47987     14.68150         0.007658      0.001573     -0.007676
      7.90752     14.52465      5.55930        -0.016711     -0.004072     -0.007652
      7.91857     14.45593     14.61958         0.007833      0.000954     -0.007070
     17.02345      5.51444      5.60807        -0.010656     -0.012639     -0.006161
     16.96835      5.45191     14.63097        -0.004535     -0.004461     -0.004900
     16.98718     14.49021      5.54599        -0.011726     -0.013839     -0.005757
     16.93191     14.42797     14.56913        -0.004619     -0.004791     -0.005468
      0.89105      5.59363      3.22883         0.001211     -0.001815      0.008134
      0.84358      5.52858     12.25664         0.003080     -0.007277      0.004492
      0.85433     14.56950      3.16695         0.001551     -0.004300      0.007109
      0.80701     14.50465     12.19479         0.003170     -0.007894      0.004781
      9.90539      5.54067      3.19863        -0.004890     -0.001296     -0.002445
      9.85087      5.49461     12.20039         0.007040     -0.009968     -0.004236
      9.86866     14.51585      3.13661        -0.001768     -0.007067     -0.005737
      9.81426     14.47055     12.13865         0.006515     -0.009592     -0.003733
      0.78639      3.23888      5.75852         0.000154      0.000864      0.006792
      0.73656      3.17693     14.77856        -0.006647     -0.005417      0.009009
      0.74984     12.21466      5.69657         0.000392     -0.001123      0.006144
      0.70006     12.15300     14.71664        -0.006379     -0.006092      0.009609
      9.86236      3.22006      5.65097        -0.008482      0.001012      0.012931
      9.74498      3.14508     14.72784        -0.009803     -0.011357      0.012317
      9.82589     12.19453      5.58911        -0.008835     -0.003149      0.011983
      9.70858     12.12098     14.66595        -0.009608     -0.011081      0.013398
      3.26366      7.90675      3.28154         0.016990     -0.002955      0.017380
      3.20720      7.84148     12.29669         0.007348     -0.004737     -0.001268
      3.22683     16.88316      3.21947         0.016315     -0.006105      0.016669
      3.17050     16.81785     12.23472         0.007121     -0.004692     -0.001356
     12.26547      7.84852      3.23715        -0.007663     -0.000459      0.008721
     12.20471      7.83006     12.23423         0.006743      0.002620     -0.005106
     12.22954     16.82481      3.17493        -0.005204     -0.001740      0.006249
     12.16825     16.80657     12.17234         0.005689      0.004561     -0.004375
      5.75119      8.05054      5.59134         0.014077      0.006145      0.026404
      5.67857      7.95362     14.61177         0.007007      0.003591     -0.003965
      5.71429     17.02716      5.52939         0.014926      0.006516      0.026153
      5.64203     16.93011     14.54975         0.008306      0.003654     -0.004504
     14.74857      7.97429      5.53183         0.006118      0.002957     -0.003636
     14.67907      7.91726     14.54714         0.000831      0.006291      0.001635
     14.71268     16.95081      5.47040         0.008050      0.003018     -0.003406
     14.64277     16.89363     14.48515         0.000038      0.006707      0.001184
      3.27811      0.94047      5.67829        -0.000216      0.004771     -0.008524
      3.23964      0.87512     14.69464         0.005289      0.001590     -0.015156
      3.24192      9.91680      5.61627        -0.002242      0.002386     -0.012561
      3.20313      9.85167     14.63271         0.006408      0.001126     -0.013848
     12.26350      0.85869      5.64552        -0.018155     -0.005299      0.001833
     12.23356      0.83693     14.65494         0.000808      0.001119     -0.013956
     12.22612      9.83432      5.58306        -0.019309     -0.007622     -0.000354
     12.19697      9.81326     14.59306         0.001331      0.001962     -0.012834
      5.72948      0.82538      3.25864         0.010175      0.006719     -0.003766
      5.68916      0.71891     12.26243         0.009365     -0.002842     -0.009229
      5.69360      9.80151      3.19666         0.005938      0.005290     -0.006519
      5.65260      9.69538     12.20046         0.008338     -0.003341     -0.009454
     14.74057      0.75934      3.20347        -0.008810     -0.002250      0.012475
     14.68899      0.70808     12.22381         0.004526     -0.011378     -0.004927
     14.70342      9.73561      3.14178        -0.010576     -0.002858      0.011692
     14.65239      9.68448     12.16176         0.005490     -0.011128     -0.003861
      7.67835      7.73918      3.50172         0.020874      0.007848      0.002974
      7.63414      7.63599     12.55774         0.006009      0.002742     -0.000478
      7.64136     16.71563      3.43963         0.016954      0.009945      0.000584
      7.59768     16.61252     12.49597         0.005498      0.003079     -0.000092
     16.70136      7.67739      3.46811         0.000983     -0.010132      0.009807
     16.64399      7.61141     12.50128         0.000856      0.005837     -0.005353
     16.66500     16.65372      3.40621        -0.000322     -0.009857      0.009361
     16.60755     16.58779     12.43946        -0.000065      0.006604     -0.005734
      1.17148      1.16726      3.37352        -0.003805      0.022414      0.004728
      1.11412      1.10620     12.40081         0.004099      0.004033     -0.008200
      1.13493     10.14372      3.31146        -0.000939      0.018704      0.006594
      1.07765     10.08271     12.33874         0.004942      0.002856     -0.007979
     10.15187      1.09234      3.29631         0.008098      0.009271     -0.006304
     10.11061      1.07747     12.34839         0.007699      0.002746      0.001228
     10.11534     10.06767      3.23365         0.007540      0.004900     -0.002602
     10.07407     10.05373     12.28629         0.006881      0.000839      0.000325
      1.09234      7.79272      5.48902        -0.014382      0.002431      0.010553
      1.04355      7.73120     14.51084        -0.014126      0.007733      0.000422
      1.05572     16.76913      5.42707        -0.016058     -0.000293      0.012958
      1.00699     16.70755     14.44886        -0.014765      0.006750      0.000036
     10.04726      7.74951      5.46785        -0.012211      0.015347     -0.000926
     10.05157      7.68598     14.45496        -0.018134      0.012113      0.000841
     10.01060     16.72604      5.40548        -0.009964      0.015875      0.007582
     10.01501     16.66241     14.39278        -0.017894      0.011540      0.000190
      7.70144      1.15414      5.31410        -0.004236      0.005494     -0.013656
      7.61847      1.08588     14.32363        -0.008760      0.009313     -0.010628
      7.66563     10.12959      5.25227        -0.002358      0.004935     -0.015392
      7.58192     10.06223     14.26188        -0.009092      0.008662     -0.009757
     16.69412      1.10356      5.25303        -0.024981      0.007906     -0.000252
     16.63676      1.04160     14.27999        -0.018567      0.007927     -0.011730
     16.65737     10.07986      5.19116        -0.024296      0.007824     -0.001617
     16.60019     10.01807     14.21814        -0.018558      0.007723     -0.011414
      3.61658      7.57461      7.65751         0.003055     -0.015476     -0.004889
      3.54626      7.55081     16.71772         0.008241      0.004311     -0.003025
      3.57997     16.55117      7.59581         0.003038     -0.016906     -0.003563
      3.50978     16.52706     16.65548         0.007022      0.001539     -0.003419
     12.62306      7.56041      7.65673         0.004157     -0.009651     -0.005867
     12.55792      7.51258     16.66710         0.002827     -0.007865      0.002953
     12.58701     16.53714      7.59529         0.004059     -0.008110     -0.003406
     12.52160     16.48889     16.60479         0.002886     -0.009072      0.001905
      3.35446      1.14976      1.17875        -0.005251      0.003114     -0.004923
      3.28638      1.06044     10.18911        -0.006749     -0.000119     -0.019113
      3.31779     10.12603      1.11706        -0.001623      0.002046     -0.005152
      3.24967     10.03664     10.12692        -0.006719     -0.001751     -0.019465
     12.35692      1.10080      1.12155        -0.002465     -0.000369      0.000586
     12.28986      1.03640     10.12034        -0.006985     -0.000043     -0.012574
     12.31986     10.07700      1.06014        -0.001404     -0.001692      0.000692
     12.25303     10.01241     10.05822        -0.008622     -0.001274     -0.014245
      5.48674      1.09268      7.88964         0.007063     -0.001255      0.011559
      5.45565      1.02902     16.90143         0.014019     -0.006694      0.002460
      5.45053     10.06886      7.82752         0.005789     -0.003205      0.010647
      5.41948     10.00525     16.83966         0.011378     -0.005423      0.005522
     14.50019      1.08402      7.79686        -0.003597      0.000288      0.001382
     14.46434      0.99646     16.84071        -0.002944     -0.010193      0.006085
     14.46350     10.05967      7.73422        -0.003198      0.000541      0.001294
     14.42785      9.97282     16.77901        -0.002647     -0.011811      0.007203
      5.36852      7.69794      1.08337         0.001346     -0.001315      0.013263
      5.33447      7.62138     10.08129        -0.005613     -0.003480      0.002261
      5.33143     16.67444      1.02115         0.003593     -0.005100      0.010263
      5.29768     16.59773     10.01956        -0.006141     -0.003674      0.002895
     14.37838      7.64793      1.03318        -0.009219     -0.003078      0.009166
     14.35105      7.60173     10.04979        -0.005321      0.003587     -0.006264
     14.34226     16.62413      0.97073        -0.008809     -0.004679      0.007664
     14.31470     16.57833      9.98816        -0.006079      0.003800     -0.005644
      7.73280      3.47688      7.72166         0.021630      0.001464      0.019643
      7.68308      3.47426     16.71234         0.010815     -0.001849      0.001489
      7.69599     12.45202      7.66002         0.023537      0.000121      0.017298
      7.64657     12.45007     16.65009         0.008764     -0.003044      0.003578
     16.74304      3.49484      7.63682         0.009624     -0.002655     -0.002835
     16.69254      3.43660     16.65682        -0.000183      0.004125     -0.001655
     16.70654     12.47069      7.57474         0.010215     -0.002895     -0.002772
     16.65602     12.41262     16.59489         0.000289      0.003464     -0.001102
      1.15586      3.46990      1.22946         0.001871     -0.001445      0.009325
      1.10178      3.40329     10.25447         0.005503     -0.000075      0.014675
      1.11938     12.44604      1.16763         0.003267     -0.003153      0.007973
      1.06529     12.37942     10.19261         0.005899     -0.000714      0.014362
     10.15211      3.42558      1.18455         0.007598      0.000962      0.005811
     10.09580      3.36720     10.19919         0.001799      0.011786     -0.004093
     10.11573     12.40080      1.12251         0.007463      0.001341      0.004779
     10.05930     12.34314     10.13751        -0.000478      0.010032     -0.002589
      7.90832      5.40894      1.15797         0.012941      0.005031     -0.010837
      7.85930      5.33160     10.16192         0.009840     -0.010875     -0.019838
      7.87156     14.38418      1.09572         0.012279      0.003384     -0.011633
      7.82228     14.30735     10.10018         0.010208     -0.010069     -0.017290
     16.91477      5.36705      1.09325         0.006234      0.002177     -0.005148
     16.86653      5.30175     10.12044         0.003174     -0.004818     -0.002752
     16.87825     14.34279      1.03115         0.005760      0.001278     -0.005232
     16.83006     14.27781     10.05857         0.002619     -0.005399     -0.003134
      1.06923      5.34679      7.71444        -0.005305     -0.005007     -0.009363
      1.02077      5.28129     16.73254         0.005521     -0.006202     -0.009668
      1.03281     14.32265      7.65255        -0.005070     -0.005786     -0.009695
      0.98443     14.25727     16.67053         0.005928     -0.007646     -0.009151
     10.06865      5.36840      7.71431        -0.009014      0.000924      0.011980
     10.02143      5.24638     16.68706         0.001758     -0.007954     -0.000864
     10.03173     14.34346      7.65253        -0.005797      0.002327      0.014632
      9.98506     14.22206     16.62514         0.001955     -0.008551     -0.001961
      8.90801      4.41315      6.67142        -0.023959     -0.002762      0.002916
      8.87161     13.38780      6.60959        -0.029974     -0.000714      0.001927
 -----------------------------------------------------------------------------------
    total drift:                                0.016831      0.054997     -0.084977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.10086565 eV

  energy  without entropy=    -2609.03217957  energy(sigma->0) =    -2609.06652261
 
 d Force = 0.5548999E-02[ 0.323E-02, 0.786E-02]  d Energy = 0.5435413E-02 0.114E-03
 d Force = 0.7643529E+00[ 0.732E+00, 0.797E+00]  d Ewald  =-0.1683001E+01 0.245E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0778: real time    1.1814


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.005435  1 .order   -0.005602   -0.007972   -0.003231
  (g-gl).g = 0.572E-02      g.g   = 0.806E-02  gl.gl    = 0.290E-01
 g(Force)  = 0.795E-02   g(Stress)= 0.114E-03 ortho     = 0.234E-02
 gamma     =   0.19734
 trial     =   0.93497
 opt step  =   1.57215  (harmonic =   1.57215) maximal distance =0.00353271
 next E    = -2609.102133   (d E  =  -0.00670)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4299: real time    0.5030
    FEWALD:  cpu time    0.0300: real time    0.0308
    GENKIN:  cpu time    0.1130: real time    0.1137
    ORTHCH:  cpu time  127.1837: real time  129.1975
    CHARGE:  cpu time   15.1247: real time   15.1627
     LOOP+:  cpu time11371.0153: real time11618.1700


--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0148: real time    1.0229
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  491.0244: real time  502.4350
    CORREC:  cpu time  114.4266: real time  120.0108
    CHARGE:  cpu time   15.1117: real time   15.1333
    --------------------------------------------
      LOOP:  cpu time  622.3754: real time  639.4059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1578606E+00  (-0.8846065E-01)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9699990 magnetization     201.5149450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123294.93081860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.94611778
  PAW double counting   =    309754.07320844  -316161.89785704
  entropy T*S    EENTRO =        -0.06862106
  eigenvalues    EBANDS =    -40502.19049465
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.94295088 eV

  energy without entropy =    -2608.87432982  energy(sigma->0) =    -2608.90864035


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0249
    SETDIJ:  cpu time    0.0650: real time    0.0662
    TRIAL :  cpu time  493.9569: real time  502.2260
    CORREC:  cpu time  119.0779: real time  120.3658
    CHARGE:  cpu time   15.1577: real time   15.1786
    --------------------------------------------
      LOOP:  cpu time  629.2773: real time  638.9048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8834925E-01  (-0.2667367E-01)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9733753 magnetization     201.5157940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123297.52785150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.08140558
  PAW double counting   =    309754.74286362  -316163.00757182
  entropy T*S    EENTRO =        -0.06796263
  eigenvalues    EBANDS =    -40499.37710420
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.03130013 eV

  energy without entropy =    -2608.96333750  energy(sigma->0) =    -2608.99731881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0284
    SETDIJ:  cpu time    0.0650: real time    0.0667
    TRIAL :  cpu time  495.6726: real time  502.3119
    CORREC:  cpu time  114.4786: real time  120.1033
    CHARGE:  cpu time   14.9217: real time   14.9772
    --------------------------------------------
      LOOP:  cpu time  626.1608: real time  638.5326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2662504E-01  (-0.2442327E-01)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9675504 magnetization     201.5155443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123297.95793000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.10559406
  PAW double counting   =    309753.76345688  -316162.06756802
  entropy T*S    EENTRO =        -0.06954743
  eigenvalues    EBANDS =    -40498.95909472
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.05792517 eV

  energy without entropy =    -2608.98837774  energy(sigma->0) =    -2609.02315146


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0250
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  490.6594: real time  502.7898
    CORREC:  cpu time  119.1569: real time  120.4892
    CHARGE:  cpu time   15.0537: real time   15.1057
    --------------------------------------------
      LOOP:  cpu time  625.9658: real time  639.5310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2434396E-01  (-0.9115834E-02)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9642519 magnetization     201.5157223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123296.37346299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.07263168
  PAW double counting   =    309750.80758458  -316158.96325125
  entropy T*S    EENTRO =        -0.06818390
  eigenvalues    EBANDS =    -40500.68180298
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08226913 eV

  energy without entropy =    -2609.01408523  energy(sigma->0) =    -2609.04817718


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0274
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  489.0297: real time  502.2179
    CORREC:  cpu time  114.4936: real time  120.1808
    CHARGE:  cpu time   15.0897: real time   15.1008
    --------------------------------------------
      LOOP:  cpu time  619.7078: real time  638.6412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9054463E-02  (-0.4817849E-02)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9639952 magnetization     201.5155869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123296.03049357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.05147467
  PAW double counting   =    309749.41570274  -316157.51109882
  entropy T*S    EENTRO =        -0.06820949
  eigenvalues    EBANDS =    -40501.07430398
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09132360 eV

  energy without entropy =    -2609.02311411  energy(sigma->0) =    -2609.05721885


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0368: real time    1.0441
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  495.5567: real time  502.5992
    CORREC:  cpu time  114.2846: real time  120.0082
    CHARGE:  cpu time   15.0957: real time   15.1091
    --------------------------------------------
      LOOP:  cpu time  626.0468: real time  638.8713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4822144E-02  (-0.2698047E-02)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9646552 magnetization     201.5153362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123296.07465257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.04325536
  PAW double counting   =    309749.30960922  -316157.43735577
  entropy T*S    EENTRO =        -0.06852228
  eigenvalues    EBANDS =    -40500.99437176
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09614574 eV

  energy without entropy =    -2609.02762346  energy(sigma->0) =    -2609.06188460


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0308: real time    1.0374
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  498.1763: real time  502.6455
    CORREC:  cpu time  114.7246: real time  120.2546
    CHARGE:  cpu time   15.0127: real time   15.0708
    --------------------------------------------
      LOOP:  cpu time  629.0144: real time  639.1216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2699159E-02  (-0.1125171E-02)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9649312 magnetization     201.5148426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123296.30998655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.04324036
  PAW double counting   =    309749.33622596  -316157.49786498
  entropy T*S    EENTRO =        -0.06861387
  eigenvalues    EBANDS =    -40500.72751666
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09884490 eV

  energy without entropy =    -2609.03023103  energy(sigma->0) =    -2609.06453796


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0258: real time    1.0322
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  490.9784: real time  501.9551
    CORREC:  cpu time  110.2052: real time  120.1810
    CHARGE:  cpu time   15.1207: real time   15.1355
    --------------------------------------------
      LOOP:  cpu time  617.4131: real time  638.4220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1124910E-02  (-0.8632249E-03)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9648476 magnetization     201.5144361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123296.41601914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.04730735
  PAW double counting   =    309748.98415211  -316157.13059315
  entropy T*S    EENTRO =        -0.06824896
  eigenvalues    EBANDS =    -40500.64178235
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09996981 eV

  energy without entropy =    -2609.03172085  energy(sigma->0) =    -2609.06584533


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0316
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  491.5763: real time  502.5106
    CORREC:  cpu time  114.6126: real time  120.2363
    CHARGE:  cpu time   15.1527: real time   15.1720
    --------------------------------------------
      LOOP:  cpu time  622.4354: real time  639.0652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8641212E-03  (-0.4762357E-03)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9647905 magnetization     201.5141714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123296.55685353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.05118344
  PAW double counting   =    309748.62110477  -316156.73622439
  entropy T*S    EENTRO =        -0.06847549
  eigenvalues    EBANDS =    -40500.53737452
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10083393 eV

  energy without entropy =    -2609.03235844  energy(sigma->0) =    -2609.06659619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0138: real time    1.0210
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  494.7828: real time  502.2104
    CORREC:  cpu time  114.8405: real time  120.4801
    CHARGE:  cpu time   15.0437: real time   15.0608
    --------------------------------------------
      LOOP:  cpu time  625.7569: real time  638.8956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4762483E-03  (-0.2824670E-03)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9647252 magnetization     201.5140983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123296.56626804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.05241133
  PAW double counting   =    309748.89053337  -316156.99407732
  entropy T*S    EENTRO =        -0.06847824
  eigenvalues    EBANDS =    -40500.54101329
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10131018 eV

  energy without entropy =    -2609.03283194  energy(sigma->0) =    -2609.06707106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0263
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  490.7354: real time  502.0090
    CORREC:  cpu time  114.5276: real time  120.2137
    CHARGE:  cpu time   15.0817: real time   15.1056
    --------------------------------------------
      LOOP:  cpu time  621.4325: real time  638.4693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2820311E-03  (-0.2919758E-03)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9646701 magnetization     201.5140923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123296.58377119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.05256236
  PAW double counting   =    309749.35056375  -316157.45140655
  entropy T*S    EENTRO =        -0.06843443
  eigenvalues    EBANDS =    -40500.52664160
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10159221 eV

  energy without entropy =    -2609.03315778  energy(sigma->0) =    -2609.06737500


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0247
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  495.7316: real time  502.4397
    CORREC:  cpu time  110.2772: real time  120.2724
    CHARGE:  cpu time   15.0687: real time   15.1334
    --------------------------------------------
      LOOP:  cpu time  622.1634: real time  638.9902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2924488E-03  (-0.7632881E-04)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9645649 magnetization     201.5141288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123296.56384172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.05197685
  PAW double counting   =    309750.20061259  -316158.30629048
  entropy T*S    EENTRO =        -0.06841177
  eigenvalues    EBANDS =    -40500.54148672
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10188466 eV

  energy without entropy =    -2609.03347289  energy(sigma->0) =    -2609.06767877


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0269
    SETDIJ:  cpu time    0.0650: real time    0.0668
    TRIAL :  cpu time  491.2363: real time  502.4391
    CORREC:  cpu time  114.7406: real time  120.4427
    EDDIAG:  cpu time   90.4732: real time   92.4567
    CHARGE:  cpu time   15.1077: real time   15.1191
    --------------------------------------------
      LOOP:  cpu time  712.6477: real time  731.5991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7621752E-04  (-0.9352735E-04)
 number of electron    2882.0000193 magnetization     318.0000063
 augmentation part      857.9643320 magnetization     201.5142040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9062.18126156
  Ewald energy   TEWEN  =   -170658.74593386
  -Hartree energ DENC   =   -123296.55155131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.05153725
  PAW double counting   =    309750.36390298  -316158.46949632
  entropy T*S    EENTRO =        -0.06846649
  eigenvalues    EBANDS =    -40500.55352097
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10196088 eV

  energy without entropy =    -2609.03349438  energy(sigma->0) =    -2609.06772763


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.5875


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6761       2 -43.6650       3 -43.6767       4 -43.6641       5 -43.6999
       6 -43.7527       7 -43.6956       8 -43.7537       9 -45.9970      10 -46.0443
      11 -46.0004      12 -46.0456      13 -45.9360      14 -45.9221      15 -45.9376
      16 -45.9225      17 -46.0808      18 -45.8482      19 -46.0776      20 -45.8492
      21 -45.8541      22 -45.8229      23 -45.8534      24 -45.8217      25 -45.9098
      26 -45.8538      27 -45.9101      28 -45.8539      29 -46.0434      30 -45.8627
      31 -46.0493      32 -45.8642      33 -45.8955      34 -45.6633      35 -45.8976
      36 -45.6644      37 -45.6727      38 -45.6303      39 -45.6765      40 -45.6307
      41 -45.5783      42 -45.5292      43 -45.5773      44 -45.5293      45 -45.7115
      46 -45.5646      47 -45.7111      48 -45.5635      49 -45.6176      50 -45.6235
      51 -45.6181      52 -45.6239      53 -45.6681      54 -45.6412      55 -45.6724
      56 -45.6432      57 -45.6736      58 -45.6236      59 -45.6736      60 -45.6224
      61 -45.5764      62 -45.5880      63 -45.5729      64 -45.5879      65 -82.4150
      66 -82.3928      67 -82.4168      68 -82.3930      69 -82.4278      70 -82.4701
      71 -82.4278      72 -82.4671      73 -82.3947      74 -82.4900      75 -82.3965
      76 -82.4888      77 -82.3481      78 -82.3506      79 -82.3481      80 -82.3507
      81 -82.4738      82 -82.3997      83 -82.4679      84 -82.3989      85 -82.3698
      86 -82.3544      87 -82.3708      88 -82.3543      89 -82.3935      90 -82.3991
      91 -82.4007      92 -82.4000      93 -82.3762      94 -82.3608      95 -82.3752
      96 -82.3608      97 -82.4013      98 -82.3598      99 -82.3954     100 -82.3594
     101 -82.3069     102 -82.3340     103 -82.3119     104 -82.3357     105 -82.3954
     106 -82.3638     107 -82.3939     108 -82.3620     109 -82.3195     110 -82.3500
     111 -82.3227     112 -82.3508     113 -82.3782     114 -82.3118     115 -82.3840
     116 -82.3120     117 -82.3574     118 -82.3082     119 -82.3550     120 -82.3052
     121 -82.3684     122 -82.3494     123 -82.3745     124 -82.3503     125 -82.2486
     126 -82.3553     127 -82.2373     128 -82.3537     129 -76.4703     130 -76.3834
     131 -76.4725     132 -76.3842     133 -76.3549     134 -76.3493     135 -76.3567
     136 -76.3498     137 -76.4217     138 -76.4168     139 -76.4218     140 -76.4166
     141 -76.5154     142 -76.5233     143 -76.5158     144 -76.5235     145 -76.3832
     146 -76.3835     147 -76.3666     148 -76.3494     149 -76.3669     150 -76.3495
     151 -76.4487     152 -76.3818     153 -76.4489     154 -76.3821     155 -76.3979
     156 -76.3636     157 -76.3995     158 -76.3650     159 -71.2444     160 -71.2573
     161 -71.2451     162 -71.2578     163 -71.2861     164 -71.4323     165 -71.2873
     166 -71.4334     167 -71.2942     168 -71.1988     169 -71.2941     170 -71.1992
     171 -71.2659     172 -71.2016     173 -71.2663     174 -71.2020     175 -72.3837
     176 -72.3871     177 -72.3839     178 -72.3888     179 -72.4559     180 -72.3807
     181 -72.4551     182 -72.3804     183 -72.4593     184 -72.3260     185 -72.4585
     186 -72.3266     187 -72.3098     188 -72.2923     189 -72.3104     190 -72.2923
     191 -72.3792     192 -72.4423     193 -72.3810     194 -72.4423     195 -72.3395
     196 -72.3407     197 -72.3390     198 -72.3405     199 -72.3561     200 -72.3598
     201 -72.3565     202 -72.3598     203 -72.3591     204 -72.4588     205 -72.3596
     206 -72.4593     207 -72.4218     208 -72.3189     209 -72.4206     210 -72.3183
     211 -72.2765     212 -72.2614     213 -72.2771     214 -72.2613     215 -73.0588
     216 -72.2852     217 -73.0582     218 -72.2860     219 -72.2736     220 -72.2558
     221 -72.2735     222 -72.2558     223 -72.2821     224 -72.2654     225 -72.2820
     226 -72.2655     227 -72.3941     228 -72.3328     229 -72.3952     230 -72.3328
     231 -72.3189     232 -72.3003     233 -72.3194     234 -72.3004     235 -73.0761
     236 -72.3404     237 -73.0755     238 -72.3405     239 -72.3872     240 -72.3465
     241 -72.3845     242 -72.3459     243 -72.3324     244 -72.3474     245 -72.3347
     246 -72.3477     247 -72.4113     248 -72.3109     249 -72.4110     250 -72.3105
     251 -72.3049     252 -72.2880     253 -72.3060     254 -72.2878     255 -72.4116
     256 -72.3674     257 -72.4134     258 -72.3684     259 -72.4016     260 -72.3677
     261 -72.3994     262 -72.3676     263 -72.3822     264 -72.3352     265 -72.3830
     266 -72.3351     267 -72.3130     268 -72.3003     269 -72.3118     270 -72.3003
     271 -72.4330     272 -72.3397     273 -72.4341     274 -72.3406     275 -72.2943
     276 -72.2825     277 -72.2946     278 -72.2829     279 -72.3969     280 -72.3797
     281 -72.3987     282 -72.3800     283 -72.4875     284 -72.4233     285 -72.4856
     286 -72.4227     287 -72.3535     288 -72.3266     289 -72.3520     290 -72.3261
     291 -72.4228     292 -72.3590     293 -72.4251     294 -72.3598     295 -72.4655
     296 -72.3348     297 -72.4641     298 -72.3342     299 -72.3017     300 -72.2811
     301 -72.3018     302 -72.2812     303 -72.4163     304 -72.3353     305 -72.4157
     306 -72.3349     307 -72.3760     308 -72.3222     309 -72.3771     310 -72.3230
     311 -72.4104     312 -72.4046     313 -72.4132     314 -72.4051     315 -72.3770
     316 -72.4008     317 -72.3756     318 -72.4003     319 -72.4190     320 -72.3546
     321 -72.4190     322 -72.3563     323 -72.3506     324 -72.3307     325 -72.3498
     326 -72.3304     327 -72.3117     328 -72.3213     329 -72.3109     330 -72.3212
     331 -72.2481     332 -72.2797     333 -72.2496     334 -72.2798     335 -73.0899
     336 -72.3197     337 -73.0879     338 -72.3202     339 -72.2832     340 -72.2767
     341 -72.2832     342 -72.2768     343 -72.3964     344 -72.3869     345 -72.3970
     346 -72.3870     347 -72.4360     348 -72.5366     349 -72.4355     350 -72.5362
     351 -72.3036     352 -72.4179     353 -72.3048     354 -72.4178     355 -72.2376
     356 -72.2362     357 -72.2377     358 -72.2359     359 -72.2916     360 -72.2909
     361 -72.2920     362 -72.2913     363 -73.0631     364 -72.3072     365 -73.0636
     366 -72.3075     367 -79.0478     368 -79.0479
 
 
 
 E-fermi :   2.8559     XC(G=0):  -8.9772     alpha+bet : -9.3128


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0520      1.00000
      2     -55.0520      1.00000
      3     -54.2061      1.00000
      4     -54.2049      1.00000
      5     -54.1960      1.00000
      6     -54.1933      1.00000
      7     -54.1780      1.00000
      8     -54.1723      1.00000
      9     -54.1705      1.00000
     10     -54.1694      1.00000
     11     -54.1616      1.00000
     12     -54.1598      1.00000
     13     -54.1598      1.00000
     14     -54.1558      1.00000
     15     -54.1524      1.00000
     16     -54.1506      1.00000
     17     -54.1400      1.00000
     18     -54.1400      1.00000
     19     -54.1393      1.00000
     20     -54.1354      1.00000
     21     -54.1335      1.00000
     22     -54.1329      1.00000
     23     -54.1322      1.00000
     24     -54.1318      1.00000
     25     -54.1309      1.00000
     26     -54.1299      1.00000
     27     -54.1293      1.00000
     28     -54.1257      1.00000
     29     -54.1249      1.00000
     30     -54.1247      1.00000
     31     -54.1213      1.00000
     32     -54.1211      1.00000
     33     -54.1211      1.00000
     34     -54.1153      1.00000
     35     -54.1153      1.00000
     36     -54.1142      1.00000
     37     -54.1138      1.00000
     38     -54.1134      1.00000
     39     -54.1131      1.00000
     40     -54.1129      1.00000
     41     -54.1125      1.00000
     42     -54.1117      1.00000
     43     -54.1110      1.00000
     44     -54.1106      1.00000
     45     -54.1073      1.00000
     46     -54.1056      1.00000
     47     -54.1023      1.00000
     48     -54.1008      1.00000
     49     -54.0987      1.00000
     50     -54.0977      1.00000
     51     -54.0967      1.00000
     52     -54.0966      1.00000
     53     -54.0965      1.00000
     54     -54.0964      1.00000
     55     -54.0944      1.00000
     56     -54.0944      1.00000
     57     -54.0940      1.00000
     58     -54.0934      1.00000
     59     -54.0933      1.00000
     60     -54.0930      1.00000
     61     -54.0924      1.00000
     62     -54.0923      1.00000
     63     -54.0918      1.00000
     64     -54.0901      1.00000
     65     -54.0901      1.00000
     66     -54.0878      1.00000
     67     -54.0872      1.00000
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   1626       6.0348      0.00000
   1627       6.0523      0.00000
   1628       6.0813      0.00000
   1629       6.1518      0.00000
   1630       6.2770      0.00000
   1631       6.3008      0.00000
   1632       6.3191      0.00000
   1633       6.3447      0.00000
   1634       6.3593      0.00000
   1635       6.3687      0.00000
   1636       6.3769      0.00000
   1637       6.4074      0.00000
   1638       6.4283      0.00000
   1639       6.4306      0.00000
   1640       6.4620      0.00000
   1641       6.5430      0.00000
   1642       6.5475      0.00000
   1643       6.6013      0.00000
   1644       6.6515      0.00000
   1645       6.6608      0.00000
   1646       6.6705      0.00000
   1647       6.6767      0.00000
   1648       6.6830      0.00000
   1649       6.6866      0.00000
   1650       6.7141      0.00000
   1651       6.7199      0.00000
   1652       6.7351      0.00000
   1653       6.8075      0.00000
   1654       6.8123      0.00000
   1655       6.8290      0.00000
   1656       6.8377      0.00000
   1657       6.8510      0.00000
   1658       6.8539      0.00000
   1659       6.8718      0.00000
   1660       6.8818      0.00000
   1661       6.8969      0.00000
   1662       6.8986      0.00000
   1663       6.9141      0.00000
   1664       6.9224      0.00000
   1665       6.9273      0.00000
   1666       6.9410      0.00000
   1667       6.9454      0.00000
   1668       6.9512      0.00000
   1669       6.9578      0.00000
   1670       6.9660      0.00000
   1671       6.9814      0.00000
   1672       6.9830      0.00000
   1673       7.0005      0.00000
   1674       7.0036      0.00000
   1675       7.0194      0.00000
   1676       7.0483      0.00000
   1677       7.0840      0.00000
   1678       7.1091      0.00000
   1679       7.1177      0.00000
   1680       7.1321      0.00000
   1681       7.1346      0.00000
   1682       7.1440      0.00000
   1683       7.1505      0.00000
   1684       7.1622      0.00000
   1685       7.1651      0.00000
   1686       7.1756      0.00000
   1687       7.1813      0.00000
   1688       7.1857      0.00000
   1689       7.1958      0.00000
   1690       7.2014      0.00000
   1691       7.2073      0.00000
   1692       7.2138      0.00000
   1693       7.2207      0.00000
   1694       7.2225      0.00000
   1695       7.2295      0.00000
   1696       7.2345      0.00000
   1697       7.2366      0.00000
   1698       7.2505      0.00000
   1699       7.2527      0.00000
   1700       7.2570      0.00000
   1701       7.2629      0.00000
   1702       7.2686      0.00000
   1703       7.2739      0.00000
   1704       7.2826      0.00000
   1705       7.2844      0.00000
   1706       7.2934      0.00000
   1707       7.4179      0.00000
   1708       7.4258      0.00000
   1709       7.4540      0.00000
   1710       7.4593      0.00000
   1711       7.4674      0.00000
   1712       7.4886      0.00000
   1713       7.4916      0.00000
   1714       7.5066      0.00000
   1715       7.5106      0.00000
   1716       7.5204      0.00000
   1717       7.5227      0.00000
   1718       7.5319      0.00000
   1719       7.5346      0.00000
   1720       7.5375      0.00000
   1721       7.5455      0.00000
   1722       7.5551      0.00000
   1723       7.5638      0.00000
   1724       7.5867      0.00000
   1725       7.5881      0.00000
   1726       7.5970      0.00000
   1727       7.6039      0.00000
   1728       7.6097      0.00000
   1729       7.6187      0.00000
   1730       7.6298      0.00000
   1731       7.6363      0.00000
   1732       7.6416      0.00000
   1733       7.6467      0.00000
   1734       7.6560      0.00000
   1735       7.6718      0.00000
   1736       7.6738      0.00000
   1737       7.6789      0.00000
   1738       7.6875      0.00000
   1739       7.6947      0.00000
   1740       7.7055      0.00000
   1741       7.7190      0.00000
   1742       7.7220      0.00000
   1743       7.7249      0.00000
   1744       7.7302      0.00000
   1745       7.7376      0.00000
   1746       7.7417      0.00000
   1747       7.7615      0.00000
   1748       7.7720      0.00000
   1749       7.7811      0.00000
   1750       7.7949      0.00000
   1751       7.8045      0.00000
   1752       7.8168      0.00000
   1753       7.8278      0.00000
   1754       7.8920      0.00000
   1755       7.9293      0.00000
   1756       7.9413      0.00000
   1757       7.9621      0.00000
   1758       7.9766      0.00000
   1759       7.9947      0.00000
   1760       8.0067      0.00000
   1761       8.0215      0.00000
   1762       8.0311      0.00000
   1763       8.0442      0.00000
   1764       8.0489      0.00000
   1765       8.0627      0.00000
   1766       8.0689      0.00000
   1767       8.0749      0.00000
   1768       8.0848      0.00000
   1769       8.0975      0.00000
   1770       8.1179      0.00000
   1771       8.1247      0.00000
   1772       8.1327      0.00000
   1773       8.1366      0.00000
   1774       8.1499      0.00000
   1775       8.1537      0.00000
   1776       8.1572      0.00000
   1777       8.1687      0.00000
   1778       8.1759      0.00000
   1779       8.1784      0.00000
   1780       8.1909      0.00000
   1781       8.1989      0.00000
   1782       8.2024      0.00000
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   1785       8.2202      0.00000
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   1787       8.2391      0.00000
   1788       8.2530      0.00000
   1789       8.2563      0.00000
   1790       8.2619      0.00000
   1791       8.2693      0.00000
   1792       8.2783      0.00000
   1793       8.2848      0.00000
   1794       8.2907      0.00000
   1795       8.2950      0.00000
   1796       8.3114      0.00000
   1797       8.3252      0.00000
   1798       8.3275      0.00000
   1799       8.3383      0.00000
   1800       8.3440      0.00000
   1801       8.3510      0.00000
   1802       8.3539      0.00000
   1803       8.3685      0.00000
   1804       8.3767      0.00000
   1805       8.3871      0.00000
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   1807       8.4031      0.00000
   1808       8.4150      0.00000
   1809       8.4204      0.00000
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   1811       8.4322      0.00000
   1812       8.4519      0.00000
   1813       8.4590      0.00000
   1814       8.4735      0.00000
   1815       8.4792      0.00000
   1816       8.4953      0.00000
   1817       8.5135      0.00000
   1818       8.5221      0.00000
   1819       8.5350      0.00000
   1820       8.5465      0.00000
   1821       8.5540      0.00000
   1822       8.5699      0.00000
   1823       8.5863      0.00000
   1824       8.5896      0.00000
   1825       8.6065      0.00000
   1826       8.6159      0.00000
   1827       8.6196      0.00000
   1828       8.6307      0.00000
   1829       8.6426      0.00000
   1830       8.6526      0.00000
   1831       8.6695      0.00000
   1832       8.6779      0.00000
   1833       8.6944      0.00000
   1834       8.7025      0.00000
   1835       8.7150      0.00000
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   1845       8.8108      0.00000
   1846       8.8268      0.00000
   1847       8.8324      0.00000
   1848       8.8396      0.00000
   1849       8.8600      0.00000
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   1890       9.3138      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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      2     -55.0520      1.00000
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     14     -54.1558      1.00000
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     16     -54.1506      1.00000
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     18     -54.1400      1.00000
     19     -54.1393      1.00000
     20     -54.1354      1.00000
     21     -54.1335      1.00000
     22     -54.1329      1.00000
     23     -54.1322      1.00000
     24     -54.1318      1.00000
     25     -54.1309      1.00000
     26     -54.1299      1.00000
     27     -54.1293      1.00000
     28     -54.1257      1.00000
     29     -54.1248      1.00000
     30     -54.1247      1.00000
     31     -54.1213      1.00000
     32     -54.1211      1.00000
     33     -54.1211      1.00000
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     35     -54.1153      1.00000
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     44     -54.1106      1.00000
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     48     -54.1008      1.00000
     49     -54.0987      1.00000
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     57     -54.0940      1.00000
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     60     -54.0930      1.00000
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     66     -54.0878      1.00000
     67     -54.0872      1.00000
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     80     -54.0753      1.00000
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     86     -54.0737      1.00000
     87     -54.0736      1.00000
     88     -54.0735      1.00000
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     90     -54.0707      1.00000
     91     -54.0694      1.00000
     92     -54.0691      1.00000
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     95     -54.0667      1.00000
     96     -54.0647      1.00000
     97     -54.0644      1.00000
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     99     -54.0628      1.00000
    100     -54.0609      1.00000
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    150     -54.0263      1.00000
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    187     -53.9678      1.00000
    188     -53.9609      1.00000
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    191     -53.9330      1.00000
    192     -53.9217      1.00000
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    195     -38.6946      1.00000
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   1459       1.2219      1.00000
   1460       1.2356      1.00000
   1461       1.2401      1.00000
   1462       1.2425      1.00000
   1463       1.2503      1.00000
   1464       1.2654      1.00000
   1465       1.2699      1.00000
   1466       1.2767      1.00000
   1467       1.2782      1.00000
   1468       1.2801      1.00000
   1469       1.2913      1.00000
   1470       1.3017      1.00000
   1471       1.3020      1.00000
   1472       1.3094      1.00000
   1473       1.3105      1.00000
   1474       1.3186      1.00000
   1475       1.3215      1.00000
   1476       1.3388      1.00000
   1477       1.3399      1.00000
   1478       1.3452      1.00000
   1479       1.3469      1.00000
   1480       1.3524      1.00000
   1481       1.3613      1.00000
   1482       1.3670      1.00000
   1483       1.3689      1.00000
   1484       1.3729      1.00000
   1485       1.3794      1.00000
   1486       1.3851      1.00000
   1487       1.3936      1.00000
   1488       1.3947      1.00000
   1489       1.3975      1.00000
   1490       1.4017      1.00000
   1491       1.4033      1.00000
   1492       1.4105      1.00000
   1493       1.4110      1.00000
   1494       1.4170      1.00000
   1495       1.4192      1.00000
   1496       1.4302      1.00000
   1497       1.4339      1.00000
   1498       1.4359      1.00000
   1499       1.4412      1.00000
   1500       1.4417      1.00000
   1501       1.4505      1.00000
   1502       1.4537      1.00000
   1503       1.4577      1.00000
   1504       1.4672      1.00000
   1505       1.4700      1.00000
   1506       1.4719      1.00000
   1507       1.4743      1.00000
   1508       1.4856      1.00000
   1509       1.4865      1.00000
   1510       1.4883      1.00000
   1511       1.4895      1.00000
   1512       1.4946      1.00000
   1513       1.5006      1.00000
   1514       1.5034      1.00000
   1515       1.5095      1.00000
   1516       1.5143      1.00000
   1517       1.5145      1.00000
   1518       1.5208      1.00000
   1519       1.5229      1.00000
   1520       1.5272      1.00000
   1521       1.5319      1.00000
   1522       1.5352      1.00000
   1523       1.5360      1.00000
   1524       1.5432      1.00000
   1525       1.5474      1.00000
   1526       1.5539      1.00000
   1527       1.5625      1.00000
   1528       1.5638      1.00000
   1529       1.5673      1.00000
   1530       1.5718      1.00000
   1531       1.5745      1.00000
   1532       1.5767      1.00000
   1533       1.5848      1.00000
   1534       1.5864      1.00000
   1535       1.5901      1.00000
   1536       1.6004      1.00000
   1537       1.6074      1.00000
   1538       1.6092      1.00000
   1539       1.6137      1.00000
   1540       1.6149      1.00000
   1541       1.6270      1.00000
   1542       1.6321      1.00000
   1543       1.6380      1.00000
   1544       1.6446      1.00000
   1545       1.6450      1.00000
   1546       1.6496      1.00000
   1547       1.6598      1.00000
   1548       1.6634      1.00000
   1549       1.6790      1.00000
   1550       1.6810      1.00000
   1551       1.6875      1.00000
   1552       1.6916      1.00000
   1553       1.7322      1.00000
   1554       1.7386      1.00000
   1555       1.7453      1.00000
   1556       1.7544      1.00000
   1557       1.7737      1.00000
   1558       1.7805      1.00000
   1559       1.7841      1.00000
   1560       1.7925      1.00000
   1561       1.8112      1.00000
   1562       1.8208      1.00000
   1563       1.8308      1.00000
   1564       1.8440      1.00000
   1565       1.8458      1.00000
   1566       1.8589      1.00000
   1567       1.8621      1.00000
   1568       1.8792      1.00000
   1569       1.8927      1.00000
   1570       1.8953      1.00000
   1571       1.9009      1.00000
   1572       1.9014      1.00000
   1573       1.9157      1.00000
   1574       1.9224      1.00000
   1575       1.9229      1.00000
   1576       1.9263      1.00000
   1577       1.9616      1.00000
   1578       1.9646      1.00000
   1579       1.9741      1.00000
   1580       1.9799      1.00000
   1581       2.0031      1.00000
   1582       2.0056      1.00000
   1583       2.0078      1.00000
   1584       2.0200      1.00000
   1585       2.0831      1.00000
   1586       2.0954      1.00000
   1587       2.0976      1.00000
   1588       2.1073      1.00000
   1589       2.1198      1.00000
   1590       2.1390      1.00000
   1591       2.1487      1.00000
   1592       2.1603      1.00000
   1593       2.1741      1.00000
   1594       2.1766      1.00000
   1595       2.1815      1.00000
   1596       2.1859      1.00000
   1597       2.1881      1.00000
   1598       2.1905      1.00000
   1599       2.1911      1.00000
   1600       2.2002      1.00000
   1601       4.5015      0.00000
   1602       4.8565      0.00000
   1603       4.8616      0.00000
   1604       4.9137      0.00000
   1605       4.9260      0.00000
   1606       4.9290      0.00000
   1607       4.9643      0.00000
   1608       4.9687      0.00000
   1609       5.2749      0.00000
   1610       5.2934      0.00000
   1611       5.3238      0.00000
   1612       5.5777      0.00000
   1613       5.5922      0.00000
   1614       5.6101      0.00000
   1615       5.6158      0.00000
   1616       5.7754      0.00000
   1617       5.8080      0.00000
   1618       5.8239      0.00000
   1619       5.8693      0.00000
   1620       5.8771      0.00000
   1621       5.8933      0.00000
   1622       5.9300      0.00000
   1623       5.9353      0.00000
   1624       5.9722      0.00000
   1625       6.0089      0.00000
   1626       6.0184      0.00000
   1627       6.0387      0.00000
   1628       6.0876      0.00000
   1629       6.1498      0.00000
   1630       6.2786      0.00000
   1631       6.2964      0.00000
   1632       6.3118      0.00000
   1633       6.3459      0.00000
   1634       6.3536      0.00000
   1635       6.3679      0.00000
   1636       6.3981      0.00000
   1637       6.4085      0.00000
   1638       6.4308      0.00000
   1639       6.4543      0.00000
   1640       6.4668      0.00000
   1641       6.5233      0.00000
   1642       6.5598      0.00000
   1643       6.5764      0.00000
   1644       6.6494      0.00000
   1645       6.6588      0.00000
   1646       6.6639      0.00000
   1647       6.6740      0.00000
   1648       6.6750      0.00000
   1649       6.6986      0.00000
   1650       6.7058      0.00000
   1651       6.7121      0.00000
   1652       6.7292      0.00000
   1653       6.8058      0.00000
   1654       6.8215      0.00000
   1655       6.8287      0.00000
   1656       6.8466      0.00000
   1657       6.8487      0.00000
   1658       6.8627      0.00000
   1659       6.8761      0.00000
   1660       6.8856      0.00000
   1661       6.8929      0.00000
   1662       6.8976      0.00000
   1663       6.9063      0.00000
   1664       6.9350      0.00000
   1665       6.9372      0.00000
   1666       6.9392      0.00000
   1667       6.9446      0.00000
   1668       6.9546      0.00000
   1669       6.9594      0.00000
   1670       6.9714      0.00000
   1671       6.9805      0.00000
   1672       6.9875      0.00000
   1673       6.9905      0.00000
   1674       6.9984      0.00000
   1675       7.0196      0.00000
   1676       7.0477      0.00000
   1677       7.0892      0.00000
   1678       7.1022      0.00000
   1679       7.1146      0.00000
   1680       7.1258      0.00000
   1681       7.1370      0.00000
   1682       7.1426      0.00000
   1683       7.1519      0.00000
   1684       7.1529      0.00000
   1685       7.1677      0.00000
   1686       7.1720      0.00000
   1687       7.1779      0.00000
   1688       7.1809      0.00000
   1689       7.1856      0.00000
   1690       7.2012      0.00000
   1691       7.2058      0.00000
   1692       7.2174      0.00000
   1693       7.2217      0.00000
   1694       7.2308      0.00000
   1695       7.2317      0.00000
   1696       7.2402      0.00000
   1697       7.2440      0.00000
   1698       7.2507      0.00000
   1699       7.2534      0.00000
   1700       7.2634      0.00000
   1701       7.2675      0.00000
   1702       7.2701      0.00000
   1703       7.2728      0.00000
   1704       7.2791      0.00000
   1705       7.2802      0.00000
   1706       7.2906      0.00000
   1707       7.4325      0.00000
   1708       7.4399      0.00000
   1709       7.4437      0.00000
   1710       7.4558      0.00000
   1711       7.4820      0.00000
   1712       7.4834      0.00000
   1713       7.4896      0.00000
   1714       7.4954      0.00000
   1715       7.5076      0.00000
   1716       7.5146      0.00000
   1717       7.5240      0.00000
   1718       7.5256      0.00000
   1719       7.5308      0.00000
   1720       7.5443      0.00000
   1721       7.5478      0.00000
   1722       7.5534      0.00000
   1723       7.5680      0.00000
   1724       7.5809      0.00000
   1725       7.5837      0.00000
   1726       7.5958      0.00000
   1727       7.5974      0.00000
   1728       7.6142      0.00000
   1729       7.6180      0.00000
   1730       7.6279      0.00000
   1731       7.6381      0.00000
   1732       7.6423      0.00000
   1733       7.6511      0.00000
   1734       7.6578      0.00000
   1735       7.6681      0.00000
   1736       7.6721      0.00000
   1737       7.6793      0.00000
   1738       7.6866      0.00000
   1739       7.6931      0.00000
   1740       7.6986      0.00000
   1741       7.7048      0.00000
   1742       7.7230      0.00000
   1743       7.7282      0.00000
   1744       7.7347      0.00000
   1745       7.7433      0.00000
   1746       7.7464      0.00000
   1747       7.7567      0.00000
   1748       7.7620      0.00000
   1749       7.7724      0.00000
   1750       7.8010      0.00000
   1751       7.8166      0.00000
   1752       7.8233      0.00000
   1753       7.8413      0.00000
   1754       7.8802      0.00000
   1755       7.9295      0.00000
   1756       7.9431      0.00000
   1757       7.9645      0.00000
   1758       7.9722      0.00000
   1759       8.0008      0.00000
   1760       8.0062      0.00000
   1761       8.0256      0.00000
   1762       8.0337      0.00000
   1763       8.0407      0.00000
   1764       8.0453      0.00000
   1765       8.0593      0.00000
   1766       8.0698      0.00000
   1767       8.0775      0.00000
   1768       8.0837      0.00000
   1769       8.1009      0.00000
   1770       8.1068      0.00000
   1771       8.1147      0.00000
   1772       8.1241      0.00000
   1773       8.1360      0.00000
   1774       8.1431      0.00000
   1775       8.1525      0.00000
   1776       8.1621      0.00000
   1777       8.1667      0.00000
   1778       8.1711      0.00000
   1779       8.1798      0.00000
   1780       8.1922      0.00000
   1781       8.1975      0.00000
   1782       8.2034      0.00000
   1783       8.2116      0.00000
   1784       8.2167      0.00000
   1785       8.2265      0.00000
   1786       8.2394      0.00000
   1787       8.2416      0.00000
   1788       8.2489      0.00000
   1789       8.2584      0.00000
   1790       8.2623      0.00000
   1791       8.2711      0.00000
   1792       8.2773      0.00000
   1793       8.2825      0.00000
   1794       8.2964      0.00000
   1795       8.3022      0.00000
   1796       8.3144      0.00000
   1797       8.3209      0.00000
   1798       8.3272      0.00000
   1799       8.3324      0.00000
   1800       8.3462      0.00000
   1801       8.3503      0.00000
   1802       8.3618      0.00000
   1803       8.3688      0.00000
   1804       8.3787      0.00000
   1805       8.3845      0.00000
   1806       8.3894      0.00000
   1807       8.3951      0.00000
   1808       8.4080      0.00000
   1809       8.4142      0.00000
   1810       8.4270      0.00000
   1811       8.4339      0.00000
   1812       8.4407      0.00000
   1813       8.4467      0.00000
   1814       8.4610      0.00000
   1815       8.4773      0.00000
   1816       8.4937      0.00000
   1817       8.5047      0.00000
   1818       8.5199      0.00000
   1819       8.5307      0.00000
   1820       8.5368      0.00000
   1821       8.5608      0.00000
   1822       8.5723      0.00000
   1823       8.5785      0.00000
   1824       8.6000      0.00000
   1825       8.6121      0.00000
   1826       8.6173      0.00000
   1827       8.6285      0.00000
   1828       8.6340      0.00000
   1829       8.6454      0.00000
   1830       8.6534      0.00000
   1831       8.6702      0.00000
   1832       8.6816      0.00000
   1833       8.6893      0.00000
   1834       8.6938      0.00000
   1835       8.7118      0.00000
   1836       8.7222      0.00000
   1837       8.7294      0.00000
   1838       8.7364      0.00000
   1839       8.7417      0.00000
   1840       8.7581      0.00000
   1841       8.7687      0.00000
   1842       8.7727      0.00000
   1843       8.7897      0.00000
   1844       8.7958      0.00000
   1845       8.8087      0.00000
   1846       8.8204      0.00000
   1847       8.8349      0.00000
   1848       8.8409      0.00000
   1849       8.8524      0.00000
   1850       8.8607      0.00000
   1851       8.8746      0.00000
   1852       8.8898      0.00000
   1853       8.9038      0.00000
   1854       8.9108      0.00000
   1855       8.9216      0.00000
   1856       8.9346      0.00000
   1857       8.9396      0.00000
   1858       8.9471      0.00000
   1859       8.9575      0.00000
   1860       8.9724      0.00000
   1861       8.9832      0.00000
   1862       8.9932      0.00000
   1863       9.0106      0.00000
   1864       9.0127      0.00000
   1865       9.0235      0.00000
   1866       9.0298      0.00000
   1867       9.0372      0.00000
   1868       9.0444      0.00000
   1869       9.0618      0.00000
   1870       9.0674      0.00000
   1871       9.0758      0.00000
   1872       9.0894      0.00000
   1873       9.0946      0.00000
   1874       9.1065      0.00000
   1875       9.1139      0.00000
   1876       9.1249      0.00000
   1877       9.1314      0.00000
   1878       9.1422      0.00000
   1879       9.1490      0.00000
   1880       9.1644      0.00000
   1881       9.1762      0.00000
   1882       9.1919      0.00000
   1883       9.2053      0.00000
   1884       9.2122      0.00000
   1885       9.2209      0.00000
   1886       9.2356      0.00000
   1887       9.2515      0.00000
   1888       9.2678      0.00000
   1889       9.2806      0.00000
   1890       9.2922      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0520      1.00000
      2     -55.0520      1.00000
      3     -54.2061      1.00000
      4     -54.2049      1.00000
      5     -54.1960      1.00000
      6     -54.1933      1.00000
      7     -54.1780      1.00000
      8     -54.1723      1.00000
      9     -54.1705      1.00000
     10     -54.1694      1.00000
     11     -54.1616      1.00000
     12     -54.1598      1.00000
     13     -54.1598      1.00000
     14     -54.1558      1.00000
     15     -54.1524      1.00000
     16     -54.1506      1.00000
     17     -54.1400      1.00000
     18     -54.1400      1.00000
     19     -54.1393      1.00000
     20     -54.1354      1.00000
     21     -54.1335      1.00000
     22     -54.1329      1.00000
     23     -54.1322      1.00000
     24     -54.1318      1.00000
     25     -54.1309      1.00000
     26     -54.1299      1.00000
     27     -54.1293      1.00000
     28     -54.1257      1.00000
     29     -54.1248      1.00000
     30     -54.1247      1.00000
     31     -54.1213      1.00000
     32     -54.1211      1.00000
     33     -54.1211      1.00000
     34     -54.1153      1.00000
     35     -54.1153      1.00000
     36     -54.1142      1.00000
     37     -54.1138      1.00000
     38     -54.1134      1.00000
     39     -54.1131      1.00000
     40     -54.1129      1.00000
     41     -54.1125      1.00000
     42     -54.1117      1.00000
     43     -54.1110      1.00000
     44     -54.1106      1.00000
     45     -54.1073      1.00000
     46     -54.1056      1.00000
     47     -54.1023      1.00000
     48     -54.1008      1.00000
     49     -54.0987      1.00000
     50     -54.0977      1.00000
     51     -54.0967      1.00000
     52     -54.0966      1.00000
     53     -54.0965      1.00000
     54     -54.0964      1.00000
     55     -54.0944      1.00000
     56     -54.0944      1.00000
     57     -54.0940      1.00000
     58     -54.0934      1.00000
     59     -54.0933      1.00000
     60     -54.0930      1.00000
     61     -54.0924      1.00000
     62     -54.0923      1.00000
     63     -54.0918      1.00000
     64     -54.0901      1.00000
     65     -54.0901      1.00000
     66     -54.0878      1.00000
     67     -54.0872      1.00000
     68     -54.0869      1.00000
     69     -54.0863      1.00000
     70     -54.0861      1.00000
     71     -54.0859      1.00000
     72     -54.0859      1.00000
     73     -54.0854      1.00000
     74     -54.0847      1.00000
     75     -54.0841      1.00000
     76     -54.0823      1.00000
     77     -54.0804      1.00000
     78     -54.0802      1.00000
     79     -54.0760      1.00000
     80     -54.0753      1.00000
     81     -54.0750      1.00000
     82     -54.0746      1.00000
     83     -54.0744      1.00000
     84     -54.0742      1.00000
     85     -54.0740      1.00000
     86     -54.0737      1.00000
     87     -54.0736      1.00000
     88     -54.0735      1.00000
     89     -54.0714      1.00000
     90     -54.0707      1.00000
     91     -54.0694      1.00000
     92     -54.0691      1.00000
     93     -54.0680      1.00000
     94     -54.0679      1.00000
     95     -54.0667      1.00000
     96     -54.0647      1.00000
     97     -54.0644      1.00000
     98     -54.0631      1.00000
     99     -54.0628      1.00000
    100     -54.0609      1.00000
    101     -54.0601      1.00000
    102     -54.0597      1.00000
    103     -54.0595      1.00000
    104     -54.0590      1.00000
    105     -54.0590      1.00000
    106     -54.0563      1.00000
    107     -54.0560      1.00000
    108     -54.0557      1.00000
    109     -54.0556      1.00000
    110     -54.0553      1.00000
    111     -54.0543      1.00000
    112     -54.0530      1.00000
    113     -54.0524      1.00000
    114     -54.0521      1.00000
    115     -54.0516      1.00000
    116     -54.0511      1.00000
    117     -54.0509      1.00000
    118     -54.0506      1.00000
    119     -54.0496      1.00000
    120     -54.0491      1.00000
    121     -54.0488      1.00000
    122     -54.0482      1.00000
    123     -54.0480      1.00000
    124     -54.0466      1.00000
    125     -54.0462      1.00000
    126     -54.0457      1.00000
    127     -54.0456      1.00000
    128     -54.0454      1.00000
    129     -54.0451      1.00000
    130     -54.0448      1.00000
    131     -54.0411      1.00000
    132     -54.0404      1.00000
    133     -54.0389      1.00000
    134     -54.0387      1.00000
    135     -54.0384      1.00000
    136     -54.0380      1.00000
    137     -54.0371      1.00000
    138     -54.0365      1.00000
    139     -54.0365      1.00000
    140     -54.0364      1.00000
    141     -54.0351      1.00000
    142     -54.0322      1.00000
    143     -54.0319      1.00000
    144     -54.0316      1.00000
    145     -54.0279      1.00000
    146     -54.0276      1.00000
    147     -54.0270      1.00000
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   1874       9.1113      0.00000
   1875       9.1213      0.00000
   1876       9.1316      0.00000
   1877       9.1433      0.00000
   1878       9.1522      0.00000
   1879       9.1648      0.00000
   1880       9.1742      0.00000
   1881       9.1813      0.00000
   1882       9.1975      0.00000
   1883       9.2063      0.00000
   1884       9.2206      0.00000
   1885       9.2342      0.00000
   1886       9.2399      0.00000
   1887       9.2494      0.00000
   1888       9.2652      0.00000
   1889       9.2830      0.00000
   1890       9.3078      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9434      1.00000
      2     -54.9434      1.00000
      3     -49.7760      1.00000
      4     -49.7746      1.00000
      5     -49.7711      1.00000
      6     -49.7684      1.00000
      7     -49.7639      1.00000
      8     -49.7583      1.00000
      9     -49.7141      1.00000
     10     -49.7129      1.00000
     11     -49.7118      1.00000
     12     -49.7109      1.00000
     13     -49.7063      1.00000
     14     -49.7043      1.00000
     15     -49.7001      1.00000
     16     -49.6972      1.00000
     17     -49.6923      1.00000
     18     -49.6911      1.00000
     19     -49.6875      1.00000
     20     -49.6844      1.00000
     21     -49.6780      1.00000
     22     -49.6722      1.00000
     23     -49.6596      1.00000
     24     -49.6595      1.00000
     25     -49.6492      1.00000
     26     -49.6475      1.00000
     27     -49.6453      1.00000
     28     -49.6404      1.00000
     29     -49.6397      1.00000
     30     -49.6386      1.00000
     31     -49.6288      1.00000
     32     -49.6282      1.00000
     33     -49.6281      1.00000
     34     -49.6272      1.00000
     35     -49.6271      1.00000
     36     -49.6268      1.00000
     37     -49.6250      1.00000
     38     -49.6233      1.00000
     39     -49.6230      1.00000
     40     -49.6224      1.00000
     41     -49.6218      1.00000
     42     -49.6215      1.00000
     43     -49.6168      1.00000
     44     -49.6168      1.00000
     45     -49.6167      1.00000
     46     -49.6152      1.00000
     47     -49.6150      1.00000
     48     -49.6142      1.00000
     49     -49.6136      1.00000
     50     -49.6121      1.00000
     51     -49.6085      1.00000
     52     -49.6076      1.00000
     53     -49.6061      1.00000
     54     -49.6038      1.00000
     55     -49.6027      1.00000
     56     -49.6026      1.00000
     57     -49.6021      1.00000
     58     -49.6017      1.00000
     59     -49.6014      1.00000
     60     -49.6012      1.00000
     61     -49.6006      1.00000
     62     -49.6003      1.00000
     63     -49.6002      1.00000
     64     -49.6002      1.00000
     65     -49.6000      1.00000
     66     -49.5985      1.00000
     67     -49.5972      1.00000
     68     -49.5969      1.00000
     69     -49.5968      1.00000
     70     -49.5966      1.00000
     71     -49.5963      1.00000
     72     -49.5947      1.00000
     73     -49.5917      1.00000
     74     -49.5866      1.00000
     75     -49.5865      1.00000
     76     -49.5865      1.00000
     77     -49.5851      1.00000
     78     -49.5845      1.00000
     79     -49.5845      1.00000
     80     -49.5842      1.00000
     81     -49.5835      1.00000
     82     -49.5827      1.00000
     83     -49.5825      1.00000
     84     -49.5823      1.00000
     85     -49.5813      1.00000
     86     -49.5811      1.00000
     87     -49.5809      1.00000
     88     -49.5806      1.00000
     89     -49.5802      1.00000
     90     -49.5801      1.00000
     91     -49.5799      1.00000
     92     -49.5795      1.00000
     93     -49.5793      1.00000
     94     -49.5784      1.00000
     95     -49.5782      1.00000
     96     -49.5777      1.00000
     97     -49.5769      1.00000
     98     -49.5761      1.00000
     99     -49.5748      1.00000
    100     -49.5741      1.00000
    101     -49.5727      1.00000
    102     -49.5721      1.00000
    103     -49.5716      1.00000
    104     -49.5711      1.00000
    105     -49.5707      1.00000
    106     -49.5695      1.00000
    107     -49.5694      1.00000
    108     -49.5693      1.00000
    109     -49.5690      1.00000
    110     -49.5687      1.00000
    111     -49.5685      1.00000
    112     -49.5677      1.00000
    113     -49.5672      1.00000
    114     -49.5650      1.00000
    115     -49.5650      1.00000
    116     -49.5642      1.00000
    117     -49.5641      1.00000
    118     -49.5634      1.00000
    119     -49.5629      1.00000
    120     -49.5626      1.00000
    121     -49.5569      1.00000
    122     -49.5567      1.00000
    123     -49.5547      1.00000
    124     -49.5545      1.00000
    125     -49.5543      1.00000
    126     -49.5538      1.00000
    127     -49.5530      1.00000
    128     -49.5529      1.00000
    129     -49.5528      1.00000
    130     -49.5524      1.00000
    131     -49.5521      1.00000
    132     -49.5518      1.00000
    133     -49.5517      1.00000
    134     -49.5513      1.00000
    135     -49.5509      1.00000
    136     -49.5504      1.00000
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    138     -49.5494      1.00000
    139     -49.5478      1.00000
    140     -49.5467      1.00000
    141     -49.5464      1.00000
    142     -49.5455      1.00000
    143     -49.5454      1.00000
    144     -49.5442      1.00000
    145     -49.5440      1.00000
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    147     -49.5422      1.00000
    148     -49.5422      1.00000
    149     -49.5413      1.00000
    150     -49.5402      1.00000
    151     -49.5398      1.00000
    152     -49.5396      1.00000
    153     -49.5383      1.00000
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    156     -49.5366      1.00000
    157     -49.5341      1.00000
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    160     -49.5331      1.00000
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    165     -49.5294      1.00000
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    168     -49.5287      1.00000
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    170     -49.5284      1.00000
    171     -49.5273      1.00000
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    174     -49.5231      1.00000
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    177     -49.5194      1.00000
    178     -49.5187      1.00000
    179     -49.5159      1.00000
    180     -49.5143      1.00000
    181     -49.5136      1.00000
    182     -49.5119      1.00000
    183     -49.5036      1.00000
    184     -49.5035      1.00000
    185     -49.4991      1.00000
    186     -49.4986      1.00000
    187     -49.4940      1.00000
    188     -49.4891      1.00000
    189     -49.4890      1.00000
    190     -49.4887      1.00000
    191     -49.4861      1.00000
    192     -49.4786      1.00000
    193     -49.4307      1.00000
    194     -49.4197      1.00000
    195     -38.6851      1.00000
    196     -38.6841      1.00000
    197     -38.6787      1.00000
    198     -38.6777      1.00000
    199     -38.6342      1.00000
    200     -38.6299      1.00000
    201     -38.6263      1.00000
    202     -38.6221      1.00000
    203     -38.6191      1.00000
    204     -38.6182      1.00000
    205     -38.6102      1.00000
    206     -38.6096      1.00000
    207     -38.6043      1.00000
    208     -38.6037      1.00000
    209     -38.5988      1.00000
    210     -38.5980      1.00000
    211     -38.5918      1.00000
    212     -38.5909      1.00000
    213     -38.5613      1.00000
    214     -38.5569      1.00000
    215     -38.5371      1.00000
    216     -38.5365      1.00000
    217     -38.5261      1.00000
    218     -38.5252      1.00000
    219     -37.2290      1.00000
    220     -37.2260      1.00000
    221     -37.1964      1.00000
    222     -37.1911      1.00000
    223     -37.1859      1.00000
    224     -37.1846      1.00000
    225     -37.1408      1.00000
    226     -37.1376      1.00000
    227     -37.0772      1.00000
    228     -37.0757      1.00000
    229     -37.0640      1.00000
    230     -37.0636      1.00000
    231     -37.0587      1.00000
    232     -37.0568      1.00000
    233     -37.0519      1.00000
    234     -37.0516      1.00000
    235     -37.0092      1.00000
    236     -37.0079      1.00000
    237     -36.9982      1.00000
    238     -36.9981      1.00000
    239     -36.9978      1.00000
    240     -36.9972      1.00000
    241     -36.9948      1.00000
    242     -36.9939      1.00000
    243     -36.9678      1.00000
    244     -36.9667      1.00000
    245     -36.8831      1.00000
    246     -36.8827      1.00000
    247     -36.8397      1.00000
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    250     -36.8353      1.00000
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    255     -36.8095      1.00000
    256     -36.8076      1.00000
    257     -36.7930      1.00000
    258     -36.7925      1.00000
    259     -36.7910      1.00000
    260     -36.7904      1.00000
    261     -36.7860      1.00000
    262     -36.7858      1.00000
    263     -36.7857      1.00000
    264     -36.7856      1.00000
    265     -36.7536      1.00000
    266     -36.7535      1.00000
    267     -36.7469      1.00000
    268     -36.7461      1.00000
    269     -36.7453      1.00000
    270     -36.7421      1.00000
    271     -36.7315      1.00000
    272     -36.7306      1.00000
    273     -36.6988      1.00000
    274     -36.6986      1.00000
    275     -31.3275      1.00000
    276     -31.3270      1.00000
    277     -31.3217      1.00000
    278     -31.3217      1.00000
    279     -31.3016      1.00000
    280     -31.3015      1.00000
    281     -18.5145      1.00000
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    283     -18.4665      1.00000
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    289     -18.4201      1.00000
    290     -18.4170      1.00000
    291     -18.3982      1.00000
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    294     -18.3894      1.00000
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    300     -18.3382      1.00000
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   1713       7.6740      0.00000
   1714       7.6859      0.00000
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   1716       7.6983      0.00000
   1717       7.7064      0.00000
   1718       7.7135      0.00000
   1719       7.7170      0.00000
   1720       7.7255      0.00000
   1721       7.7503      0.00000
   1722       7.7589      0.00000
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   1726       7.7870      0.00000
   1727       7.7935      0.00000
   1728       7.7979      0.00000
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   1731       7.8130      0.00000
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   1733       7.8259      0.00000
   1734       7.8372      0.00000
   1735       7.8404      0.00000
   1736       7.8525      0.00000
   1737       7.8526      0.00000
   1738       7.8608      0.00000
   1739       7.8669      0.00000
   1740       7.8725      0.00000
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   1743       7.9014      0.00000
   1744       7.9074      0.00000
   1745       7.9135      0.00000
   1746       7.9340      0.00000
   1747       7.9406      0.00000
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   1749       7.9580      0.00000
   1750       7.9723      0.00000
   1751       7.9816      0.00000
   1752       8.0036      0.00000
   1753       8.0302      0.00000
   1754       8.0362      0.00000
   1755       8.1305      0.00000
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   1555       4.5382      0.00000
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   1559       4.5557      0.00000
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   1561       4.5731      0.00000
   1562       4.5785      0.00000
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   1565       4.6117      0.00000
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   1567       4.6272      0.00000
   1568       4.6312      0.00000
   1569       4.6487      0.00000
   1570       4.6513      0.00000
   1571       4.6637      0.00000
   1572       4.6680      0.00000
   1573       4.6720      0.00000
   1574       4.6896      0.00000
   1575       4.6905      0.00000
   1576       4.6968      0.00000
   1577       4.7119      0.00000
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   1579       4.7245      0.00000
   1580       4.7275      0.00000
   1581       4.7457      0.00000
   1582       4.7564      0.00000
   1583       4.7567      0.00000
   1584       4.7667      0.00000
   1585       4.8045      0.00000
   1586       4.8436      0.00000
   1587       4.8549      0.00000
   1588       4.8620      0.00000
   1589       4.8782      0.00000
   1590       4.8958      0.00000
   1591       4.8983      0.00000
   1592       4.9024      0.00000
   1593       4.9286      0.00000
   1594       4.9426      0.00000
   1595       4.9480      0.00000
   1596       4.9501      0.00000
   1597       4.9566      0.00000
   1598       4.9646      0.00000
   1599       4.9692      0.00000
   1600       4.9791      0.00000
   1601       4.9956      0.00000
   1602       5.1973      0.00000
   1603       5.2153      0.00000
   1604       5.2359      0.00000
   1605       5.2388      0.00000
   1606       5.2811      0.00000
   1607       5.2921      0.00000
   1608       5.3072      0.00000
   1609       5.5899      0.00000
   1610       5.5935      0.00000
   1611       5.6471      0.00000
   1612       5.8513      0.00000
   1613       5.8618      0.00000
   1614       5.8818      0.00000
   1615       5.8913      0.00000
   1616       5.9781      0.00000
   1617       6.0500      0.00000
   1618       6.0703      0.00000
   1619       6.1388      0.00000
   1620       6.1490      0.00000
   1621       6.1564      0.00000
   1622       6.1687      0.00000
   1623       6.2154      0.00000
   1624       6.2568      0.00000
   1625       6.3187      0.00000
   1626       6.3326      0.00000
   1627       6.3404      0.00000
   1628       6.3547      0.00000
   1629       6.4124      0.00000
   1630       6.5225      0.00000
   1631       6.5451      0.00000
   1632       6.5740      0.00000
   1633       6.5790      0.00000
   1634       6.5881      0.00000
   1635       6.5935      0.00000
   1636       6.6002      0.00000
   1637       6.6293      0.00000
   1638       6.6374      0.00000
   1639       6.6581      0.00000
   1640       6.6820      0.00000
   1641       6.7361      0.00000
   1642       6.7382      0.00000
   1643       6.8109      0.00000
   1644       6.8144      0.00000
   1645       6.8406      0.00000
   1646       6.8423      0.00000
   1647       6.8495      0.00000
   1648       6.8605      0.00000
   1649       6.8692      0.00000
   1650       6.8940      0.00000
   1651       6.9051      0.00000
   1652       6.9216      0.00000
   1653       6.9469      0.00000
   1654       6.9643      0.00000
   1655       6.9751      0.00000
   1656       6.9865      0.00000
   1657       7.0023      0.00000
   1658       7.0145      0.00000
   1659       7.0233      0.00000
   1660       7.0345      0.00000
   1661       7.0414      0.00000
   1662       7.0432      0.00000
   1663       7.0569      0.00000
   1664       7.0585      0.00000
   1665       7.0643      0.00000
   1666       7.0751      0.00000
   1667       7.0829      0.00000
   1668       7.0908      0.00000
   1669       7.0930      0.00000
   1670       7.1053      0.00000
   1671       7.1103      0.00000
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   1673       7.1330      0.00000
   1674       7.1507      0.00000
   1675       7.2098      0.00000
   1676       7.2462      0.00000
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   1682       7.2871      0.00000
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   1700       7.4066      0.00000
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   1708       7.6089      0.00000
   1709       7.6346      0.00000
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   1711       7.6553      0.00000
   1712       7.6695      0.00000
   1713       7.6733      0.00000
   1714       7.6917      0.00000
   1715       7.6990      0.00000
   1716       7.7049      0.00000
   1717       7.7126      0.00000
   1718       7.7222      0.00000
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   1720       7.7356      0.00000
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   1722       7.7415      0.00000
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   1726       7.7887      0.00000
   1727       7.7936      0.00000
   1728       7.7976      0.00000
   1729       7.8091      0.00000
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   1732       7.8291      0.00000
   1733       7.8350      0.00000
   1734       7.8391      0.00000
   1735       7.8460      0.00000
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   1737       7.8554      0.00000
   1738       7.8641      0.00000
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   1740       7.8725      0.00000
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 k-point     3 :       0.2500   -0.2500    0.2500
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    240     -36.9972      1.00000
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   1591       4.9025      0.00000
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   1596       4.9526      0.00000
   1597       4.9584      0.00000
   1598       4.9620      0.00000
   1599       4.9693      0.00000
   1600       4.9701      0.00000
   1601       4.9840      0.00000
   1602       5.1999      0.00000
   1603       5.2148      0.00000
   1604       5.2317      0.00000
   1605       5.2406      0.00000
   1606       5.2836      0.00000
   1607       5.2969      0.00000
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   1609       5.5823      0.00000
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   1611       5.6331      0.00000
   1612       5.8511      0.00000
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   1614       5.8744      0.00000
   1615       5.8889      0.00000
   1616       5.9917      0.00000
   1617       6.0460      0.00000
   1618       6.0891      0.00000
   1619       6.1303      0.00000
   1620       6.1460      0.00000
   1621       6.1759      0.00000
   1622       6.1823      0.00000
   1623       6.2105      0.00000
   1624       6.2657      0.00000
   1625       6.3237      0.00000
   1626       6.3339      0.00000
   1627       6.3373      0.00000
   1628       6.3807      0.00000
   1629       6.4153      0.00000
   1630       6.5226      0.00000
   1631       6.5423      0.00000
   1632       6.5735      0.00000
   1633       6.5834      0.00000
   1634       6.5886      0.00000
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   1638       6.6456      0.00000
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   1890       9.4284      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9434      1.00000
      2     -54.9434      1.00000
      3     -49.7760      1.00000
      4     -49.7746      1.00000
      5     -49.7711      1.00000
      6     -49.7684      1.00000
      7     -49.7638      1.00000
      8     -49.7583      1.00000
      9     -49.7141      1.00000
     10     -49.7129      1.00000
     11     -49.7118      1.00000
     12     -49.7109      1.00000
     13     -49.7063      1.00000
     14     -49.7043      1.00000
     15     -49.7001      1.00000
     16     -49.6972      1.00000
     17     -49.6923      1.00000
     18     -49.6911      1.00000
     19     -49.6875      1.00000
     20     -49.6844      1.00000
     21     -49.6780      1.00000
     22     -49.6722      1.00000
     23     -49.6596      1.00000
     24     -49.6595      1.00000
     25     -49.6492      1.00000
     26     -49.6475      1.00000
     27     -49.6453      1.00000
     28     -49.6404      1.00000
     29     -49.6397      1.00000
     30     -49.6386      1.00000
     31     -49.6288      1.00000
     32     -49.6282      1.00000
     33     -49.6281      1.00000
     34     -49.6272      1.00000
     35     -49.6271      1.00000
     36     -49.6268      1.00000
     37     -49.6250      1.00000
     38     -49.6233      1.00000
     39     -49.6230      1.00000
     40     -49.6224      1.00000
     41     -49.6218      1.00000
     42     -49.6215      1.00000
     43     -49.6168      1.00000
     44     -49.6168      1.00000
     45     -49.6167      1.00000
     46     -49.6152      1.00000
     47     -49.6150      1.00000
     48     -49.6142      1.00000
     49     -49.6136      1.00000
     50     -49.6121      1.00000
     51     -49.6085      1.00000
     52     -49.6076      1.00000
     53     -49.6061      1.00000
     54     -49.6038      1.00000
     55     -49.6027      1.00000
     56     -49.6026      1.00000
     57     -49.6021      1.00000
     58     -49.6017      1.00000
     59     -49.6014      1.00000
     60     -49.6012      1.00000
     61     -49.6006      1.00000
     62     -49.6003      1.00000
     63     -49.6002      1.00000
     64     -49.6002      1.00000
     65     -49.6000      1.00000
     66     -49.5985      1.00000
     67     -49.5972      1.00000
     68     -49.5969      1.00000
     69     -49.5968      1.00000
     70     -49.5966      1.00000
     71     -49.5963      1.00000
     72     -49.5947      1.00000
     73     -49.5917      1.00000
     74     -49.5866      1.00000
     75     -49.5865      1.00000
     76     -49.5865      1.00000
     77     -49.5851      1.00000
     78     -49.5845      1.00000
     79     -49.5845      1.00000
     80     -49.5842      1.00000
     81     -49.5835      1.00000
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   1815       8.6801      0.00000
   1816       8.6937      0.00000
   1817       8.6983      0.00000
   1818       8.7048      0.00000
   1819       8.7192      0.00000
   1820       8.7280      0.00000
   1821       8.7391      0.00000
   1822       8.7496      0.00000
   1823       8.7648      0.00000
   1824       8.7712      0.00000
   1825       8.7730      0.00000
   1826       8.7879      0.00000
   1827       8.7921      0.00000
   1828       8.8012      0.00000
   1829       8.8113      0.00000
   1830       8.8164      0.00000
   1831       8.8277      0.00000
   1832       8.8432      0.00000
   1833       8.8592      0.00000
   1834       8.8635      0.00000
   1835       8.8825      0.00000
   1836       8.9019      0.00000
   1837       8.9028      0.00000
   1838       8.9132      0.00000
   1839       8.9178      0.00000
   1840       8.9297      0.00000
   1841       8.9371      0.00000
   1842       8.9493      0.00000
   1843       8.9528      0.00000
   1844       8.9655      0.00000
   1845       8.9768      0.00000
   1846       8.9854      0.00000
   1847       8.9905      0.00000
   1848       9.0135      0.00000
   1849       9.0225      0.00000
   1850       9.0267      0.00000
   1851       9.0417      0.00000
   1852       9.0506      0.00000
   1853       9.0605      0.00000
   1854       9.0658      0.00000
   1855       9.0720      0.00000
   1856       9.0842      0.00000
   1857       9.0919      0.00000
   1858       9.0977      0.00000
   1859       9.1104      0.00000
   1860       9.1188      0.00000
   1861       9.1244      0.00000
   1862       9.1414      0.00000
   1863       9.1501      0.00000
   1864       9.1585      0.00000
   1865       9.1666      0.00000
   1866       9.1802      0.00000
   1867       9.1813      0.00000
   1868       9.1871      0.00000
   1869       9.1929      0.00000
   1870       9.2001      0.00000
   1871       9.2161      0.00000
   1872       9.2255      0.00000
   1873       9.2290      0.00000
   1874       9.2347      0.00000
   1875       9.2494      0.00000
   1876       9.2590      0.00000
   1877       9.2698      0.00000
   1878       9.2827      0.00000
   1879       9.2881      0.00000
   1880       9.3066      0.00000
   1881       9.3068      0.00000
   1882       9.3251      0.00000
   1883       9.3323      0.00000
   1884       9.3462      0.00000
   1885       9.3555      0.00000
   1886       9.3595      0.00000
   1887       9.3814      0.00000
   1888       9.3952      0.00000
   1889       9.4050      0.00000
   1890       9.4224      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.767   0.013   0.010   6.327  -0.005  -0.004   0.001  -0.003
  0.013 -49.767   0.012  -0.005   6.327  -0.005  -0.007   0.019
  0.010   0.012 -49.768  -0.004  -0.005   6.327  -0.007   0.017
  6.327  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.327  -0.005   0.001   4.602   0.001   0.000  -0.000
 -0.004  -0.005   6.327   0.001   0.001   4.601   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.003   0.019   0.017   0.000  -0.000  -0.000 -10.951  45.555
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.762   0.013   0.010   6.325  -0.005  -0.004   0.001  -0.002
  0.013 -49.761   0.011  -0.005   6.325  -0.005  -0.008   0.020
  0.010   0.011 -49.761  -0.004  -0.005   6.325  -0.007   0.018
  6.325  -0.005  -0.004   4.605   0.001   0.001  -0.000   0.000
 -0.005   6.325  -0.005   0.001   4.605   0.001   0.000  -0.000
 -0.004  -0.005   6.325   0.001   0.001   4.605   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.951  45.556
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.005  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.001  -0.005
 -0.005  -0.001  -0.001   0.060   0.005   0.004  -0.004   0.000  -0.009  -0.008  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.005   0.063   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.062   0.009   0.000  -0.012  -0.005  -0.013  -0.010   0.021
 -0.001  -0.001  -0.001  -0.004   0.010   0.009   0.804   0.012   0.010   0.014   0.003   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.008  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.001
  0.002  -0.006   0.003  -0.011   0.024  -0.013   0.003   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.001  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.001  -0.001  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.056   6.281
    2        0.138   6.088   0.056   6.282
    3        0.137   6.088   0.056   6.281
    4        0.138   6.089   0.056   6.282
    5        0.138   6.089   0.056   6.282
    6        0.138   6.089   0.056   6.283
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.056   6.283
    9        2.032   5.861   0.259   8.152
   10        2.032   5.861   0.260   8.153
   11        2.032   5.861   0.259   8.151
   12        2.032   5.860   0.260   8.153
   13        2.032   5.860   0.258   8.151
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.151
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.034   5.862   0.269   8.165
   19        2.033   5.863   0.271   8.167
   20        2.034   5.862   0.269   8.165
   21        2.033   5.862   0.267   8.161
   22        2.033   5.862   0.268   8.164
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.164
   25        2.033   5.861   0.264   8.158
   26        2.033   5.862   0.267   8.162
   27        2.033   5.861   0.264   8.158
   28        2.033   5.862   0.267   8.162
   29        2.033   5.863   0.270   8.165
   30        2.033   5.862   0.267   8.163
   31        2.033   5.862   0.269   8.165
   32        2.033   5.862   0.267   8.162
   33        2.035   5.867   0.278   8.180
   34        2.035   5.867   0.279   8.181
   35        2.035   5.867   0.278   8.179
   36        2.035   5.867   0.279   8.181
   37        2.035   5.867   0.280   8.182
   38        2.036   5.867   0.280   8.183
   39        2.035   5.867   0.279   8.181
   40        2.036   5.867   0.280   8.183
   41        2.038   5.868   0.296   8.202
   42        2.038   5.868   0.296   8.202
   43        2.038   5.868   0.296   8.202
   44        2.038   5.868   0.297   8.203
   45        2.037   5.869   0.298   8.204
   46        2.037   5.868   0.294   8.199
   47        2.037   5.869   0.298   8.204
   48        2.037   5.868   0.294   8.199
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.036   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.036   5.867   0.289   8.193
   57        2.036   5.867   0.288   8.192
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.289   8.192
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.292   8.197
   62        2.036   5.867   0.288   8.192
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.288   8.192
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.797  12.526
   67        0.328   6.403   5.796  12.527
   68        0.328   6.401   5.797  12.526
   69        0.328   6.402   5.796  12.526
   70        0.322   6.391   5.814  12.528
   71        0.328   6.402   5.796  12.526
   72        0.322   6.392   5.815  12.529
   73        0.329   6.404   5.795  12.528
   74        0.324   6.395   5.810  12.528
   75        0.329   6.404   5.795  12.528
   76        0.324   6.395   5.810  12.528
   77        0.329   6.405   5.795  12.528
   78        0.328   6.404   5.795  12.527
   79        0.329   6.404   5.795  12.528
   80        0.328   6.404   5.795  12.527
   81        0.325   6.397   5.815  12.537
   82        0.330   6.406   5.799  12.535
   83        0.325   6.397   5.816  12.538
   84        0.330   6.406   5.800  12.535
   85        0.330   6.406   5.799  12.535
   86        0.330   6.405   5.799  12.534
   87        0.330   6.406   5.799  12.535
   88        0.330   6.405   5.799  12.534
   89        0.319   6.387   5.815  12.521
   90        0.327   6.402   5.793  12.522
   91        0.319   6.387   5.814  12.520
   92        0.327   6.401   5.793  12.522
   93        0.327   6.401   5.792  12.520
   94        0.327   6.400   5.792  12.519
   95        0.327   6.401   5.792  12.520
   96        0.327   6.400   5.792  12.519
   97        0.325   6.396   5.793  12.515
   98        0.324   6.394   5.795  12.513
   99        0.325   6.396   5.793  12.515
  100        0.324   6.394   5.795  12.513
  101        0.323   6.393   5.796  12.512
  102        0.323   6.393   5.795  12.512
  103        0.323   6.393   5.795  12.511
  104        0.323   6.393   5.795  12.511
  105        0.328   6.404   5.802  12.534
  106        0.328   6.403   5.796  12.528
  107        0.328   6.404   5.802  12.534
  108        0.328   6.403   5.796  12.528
  109        0.328   6.403   5.803  12.534
  110        0.328   6.403   5.796  12.527
  111        0.328   6.403   5.803  12.533
  112        0.328   6.403   5.796  12.526
  113        0.323   6.391   5.788  12.502
  114        0.320   6.386   5.796  12.502
  115        0.323   6.391   5.788  12.502
  116        0.320   6.386   5.796  12.502
  117        0.323   6.390   5.787  12.499
  118        0.320   6.384   5.794  12.498
  119        0.323   6.390   5.787  12.500
  120        0.320   6.384   5.794  12.498
  121        0.323   6.391   5.790  12.504
  122        0.323   6.390   5.788  12.501
  123        0.323   6.391   5.789  12.504
  124        0.323   6.390   5.788  12.501
  125        0.316   6.379   5.802  12.498
  126        0.323   6.390   5.789  12.502
  127        0.317   6.380   5.803  12.499
  128        0.323   6.391   5.790  12.503
  129        0.353   0.446   0.000   0.799
  130        0.353   0.446   0.000   0.798
  131        0.353   0.446   0.000   0.799
  132        0.353   0.445   0.000   0.798
  133        0.353   0.446   0.000   0.798
  134        0.352   0.445   0.000   0.797
  135        0.353   0.445   0.000   0.798
  136        0.352   0.444   0.000   0.797
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.350   0.438   0.000   0.788
  142        0.350   0.438   0.000   0.788
  143        0.350   0.438   0.000   0.788
  144        0.350   0.438   0.000   0.788
  145        0.352   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.352   0.444   0.000   0.796
  148        0.352   0.445   0.000   0.797
  149        0.352   0.444   0.000   0.796
  150        0.352   0.445   0.000   0.797
  151        0.353   0.445   0.000   0.798
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.446   0.000   0.799
  155        0.353   0.446   0.000   0.800
  156        0.353   0.445   0.000   0.798
  157        0.353   0.446   0.000   0.800
  158        0.353   0.445   0.000   0.798
  159        1.548   3.414   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.414   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.416   0.000   4.964
  164        1.548   3.419   0.000   4.967
  165        1.548   3.416   0.000   4.964
  166        1.548   3.419   0.000   4.967
  167        1.553   3.429   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.429   0.000   4.982
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.451   0.000   5.015
  180        1.563   3.454   0.000   5.018
  181        1.564   3.451   0.000   5.015
  182        1.563   3.454   0.000   5.018
  183        1.558   3.518   0.000   5.076
  184        1.558   3.520   0.000   5.078
  185        1.558   3.518   0.000   5.076
  186        1.558   3.520   0.000   5.078
  187        1.558   3.522   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.449   0.000   5.011
  192        1.562   3.447   0.000   5.009
  193        1.562   3.449   0.000   5.011
  194        1.562   3.447   0.000   5.009
  195        1.562   3.448   0.000   5.010
  196        1.562   3.447   0.000   5.009
  197        1.562   3.448   0.000   5.010
  198        1.562   3.447   0.000   5.009
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.071
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.071
  203        1.557   3.514   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.514   0.000   5.071
  206        1.557   3.514   0.000   5.071
  207        1.559   3.518   0.000   5.077
  208        1.558   3.521   0.000   5.080
  209        1.559   3.518   0.000   5.077
  210        1.558   3.521   0.000   5.080
  211        1.558   3.522   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.081
  214        1.558   3.521   0.000   5.079
  215        1.571   3.473   0.000   5.044
  216        1.558   3.519   0.000   5.077
  217        1.571   3.473   0.000   5.043
  218        1.558   3.519   0.000   5.077
  219        1.558   3.520   0.000   5.078
  220        1.558   3.520   0.000   5.078
  221        1.558   3.520   0.000   5.078
  222        1.558   3.520   0.000   5.078
  223        1.556   3.514   0.000   5.071
  224        1.556   3.513   0.000   5.069
  225        1.556   3.514   0.000   5.071
  226        1.556   3.513   0.000   5.069
  227        1.556   3.510   0.000   5.067
  228        1.556   3.513   0.000   5.069
  229        1.556   3.510   0.000   5.066
  230        1.556   3.513   0.000   5.069
  231        1.557   3.517   0.000   5.073
  232        1.557   3.516   0.000   5.073
  233        1.557   3.517   0.000   5.073
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.041
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.453   0.000   5.016
  240        1.564   3.453   0.000   5.016
  241        1.564   3.452   0.000   5.016
  242        1.564   3.453   0.000   5.016
  243        1.564   3.452   0.000   5.016
  244        1.564   3.453   0.000   5.017
  245        1.564   3.452   0.000   5.015
  246        1.564   3.453   0.000   5.017
  247        1.558   3.524   0.000   5.082
  248        1.558   3.522   0.000   5.080
  249        1.558   3.524   0.000   5.082
  250        1.558   3.522   0.000   5.080
  251        1.558   3.522   0.000   5.080
  252        1.558   3.521   0.000   5.080
  253        1.558   3.522   0.000   5.080
  254        1.558   3.521   0.000   5.079
  255        1.562   3.451   0.000   5.013
  256        1.562   3.450   0.000   5.012
  257        1.562   3.451   0.000   5.013
  258        1.562   3.450   0.000   5.012
  259        1.562   3.451   0.000   5.013
  260        1.562   3.450   0.000   5.012
  261        1.562   3.451   0.000   5.013
  262        1.562   3.450   0.000   5.012
  263        1.557   3.518   0.000   5.075
  264        1.557   3.517   0.000   5.073
  265        1.557   3.518   0.000   5.075
  266        1.557   3.517   0.000   5.074
  267        1.557   3.516   0.000   5.073
  268        1.557   3.516   0.000   5.072
  269        1.557   3.516   0.000   5.073
  270        1.557   3.516   0.000   5.072
  271        1.557   3.520   0.000   5.077
  272        1.557   3.521   0.000   5.079
  273        1.557   3.520   0.000   5.077
  274        1.557   3.521   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.011
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.557   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.455   0.000   5.012
  285        1.558   3.454   0.000   5.011
  286        1.557   3.455   0.000   5.012
  287        1.562   3.442   0.000   5.004
  288        1.562   3.441   0.000   5.004
  289        1.562   3.442   0.000   5.004
  290        1.562   3.441   0.000   5.004
  291        1.562   3.439   0.000   5.001
  292        1.562   3.442   0.000   5.004
  293        1.562   3.438   0.000   5.001
  294        1.562   3.442   0.000   5.004
  295        1.557   3.510   0.000   5.067
  296        1.557   3.512   0.000   5.069
  297        1.557   3.510   0.000   5.068
  298        1.557   3.512   0.000   5.069
  299        1.558   3.512   0.000   5.070
  300        1.558   3.512   0.000   5.069
  301        1.558   3.512   0.000   5.070
  302        1.558   3.512   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.524   0.000   5.082
  308        1.557   3.521   0.000   5.078
  309        1.557   3.524   0.000   5.081
  310        1.557   3.521   0.000   5.078
  311        1.557   3.451   0.000   5.008
  312        1.557   3.451   0.000   5.009
  313        1.557   3.451   0.000   5.009
  314        1.557   3.451   0.000   5.009
  315        1.557   3.451   0.000   5.008
  316        1.557   3.450   0.000   5.007
  317        1.557   3.451   0.000   5.008
  318        1.557   3.450   0.000   5.007
  319        1.563   3.448   0.000   5.011
  320        1.563   3.443   0.000   5.006
  321        1.563   3.448   0.000   5.011
  322        1.563   3.443   0.000   5.006
  323        1.563   3.442   0.000   5.005
  324        1.563   3.443   0.000   5.005
  325        1.563   3.442   0.000   5.005
  326        1.563   3.443   0.000   5.005
  327        1.558   3.513   0.000   5.071
  328        1.558   3.512   0.000   5.070
  329        1.558   3.513   0.000   5.071
  330        1.558   3.512   0.000   5.070
  331        1.558   3.511   0.000   5.069
  332        1.558   3.513   0.000   5.070
  333        1.558   3.511   0.000   5.069
  334        1.558   3.512   0.000   5.070
  335        1.569   3.476   0.000   5.045
  336        1.557   3.521   0.000   5.078
  337        1.569   3.476   0.000   5.045
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.509   0.000   5.061
  345        1.552   3.510   0.000   5.062
  346        1.552   3.509   0.000   5.061
  347        1.552   3.509   0.000   5.062
  348        1.552   3.509   0.000   5.061
  349        1.552   3.510   0.000   5.062
  350        1.552   3.509   0.000   5.061
  351        1.557   3.509   0.000   5.066
  352        1.557   3.507   0.000   5.064
  353        1.557   3.509   0.000   5.066
  354        1.557   3.507   0.000   5.064
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.069
  360        1.558   3.512   0.000   5.069
  361        1.558   3.512   0.000   5.069
  362        1.558   3.512   0.000   5.069
  363        1.570   3.468   0.000   5.038
  364        1.558   3.511   0.000   5.069
  365        1.570   3.468   0.000   5.038
  366        1.558   3.511   0.000   5.069
  367        2.261   6.287   1.997  10.544
  368        2.261   6.287   1.997  10.544
--------------------------------------------------
tot        475.0891537.633 391.0522403.774
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.023
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.023
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.926
   66        0.018   0.078   3.826   3.921
   67        0.018   0.078   3.830   3.926
   68        0.018   0.078   3.826   3.921
   69        0.018   0.078   3.829   3.924
   70        0.019   0.074   3.776   3.870
   71        0.018   0.078   3.829   3.924
   72        0.019   0.074   3.776   3.870
   73        0.017   0.078   3.833   3.928
   74        0.019   0.075   3.790   3.884
   75        0.017   0.078   3.833   3.928
   76        0.019   0.075   3.790   3.884
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.782   3.876
   82        0.017   0.077   3.827   3.921
   83        0.018   0.075   3.782   3.875
   84        0.017   0.077   3.827   3.921
   85        0.017   0.077   3.827   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.827   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.773   3.863
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.773   3.864
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.835   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.829   3.924
  104        0.019   0.077   3.829   3.925
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.824   3.922
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.849   3.954
  114        0.022   0.081   3.833   3.937
  115        0.022   0.082   3.850   3.954
  116        0.022   0.081   3.833   3.937
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.936
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.936
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.917
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.345   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.345   0.000   0.359
  179        0.013   0.338   0.000   0.350
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.350
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.181   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.178   0.000   0.186
  188        0.008   0.179   0.000   0.187
  189        0.008   0.178   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.343
  192        0.013   0.330   0.000   0.343
  193        0.013   0.329   0.000   0.343
  194        0.013   0.330   0.000   0.343
  195        0.013   0.330   0.000   0.343
  196        0.013   0.330   0.000   0.343
  197        0.013   0.330   0.000   0.343
  198        0.013   0.330   0.000   0.343
  199        0.008   0.178   0.000   0.185
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.185
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.191   0.000   0.198
  208        0.008   0.181   0.000   0.189
  209        0.007   0.191   0.000   0.198
  210        0.008   0.181   0.000   0.189
  211        0.008   0.183   0.000   0.190
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.190
  214        0.008   0.183   0.000   0.191
  215        0.007   0.107   0.000   0.114
  216        0.008   0.178   0.000   0.186
  217        0.007   0.107   0.000   0.114
  218        0.008   0.178   0.000   0.186
  219        0.008   0.177   0.000   0.185
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.185
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.171   0.000   0.178
  228        0.007   0.166   0.000   0.172
  229        0.007   0.171   0.000   0.177
  230        0.007   0.166   0.000   0.172
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.174   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.174   0.000   0.182
  239        0.014   0.343   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.343   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.343   0.000   0.357
  245        0.013   0.337   0.000   0.350
  246        0.014   0.343   0.000   0.357
  247        0.008   0.176   0.000   0.183
  248        0.008   0.181   0.000   0.189
  249        0.008   0.176   0.000   0.183
  250        0.008   0.181   0.000   0.189
  251        0.008   0.180   0.000   0.188
  252        0.008   0.182   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.182   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.345
  257        0.013   0.331   0.000   0.344
  258        0.013   0.331   0.000   0.345
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.172   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.172   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.180
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.180
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.175   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.321   0.000   0.335
  280        0.013   0.320   0.000   0.333
  281        0.013   0.322   0.000   0.335
  282        0.013   0.320   0.000   0.333
  283        0.013   0.318   0.000   0.331
  284        0.013   0.317   0.000   0.331
  285        0.013   0.318   0.000   0.331
  286        0.013   0.317   0.000   0.331
  287        0.013   0.338   0.000   0.351
  288        0.013   0.338   0.000   0.351
  289        0.013   0.338   0.000   0.351
  290        0.013   0.338   0.000   0.351
  291        0.012   0.327   0.000   0.339
  292        0.013   0.337   0.000   0.350
  293        0.012   0.327   0.000   0.339
  294        0.013   0.337   0.000   0.350
  295        0.007   0.180   0.000   0.187
  296        0.007   0.181   0.000   0.188
  297        0.007   0.180   0.000   0.187
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.182
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.182
  307        0.007   0.168   0.000   0.176
  308        0.007   0.174   0.000   0.182
  309        0.007   0.168   0.000   0.176
  310        0.007   0.174   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.329
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.329
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.013   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.341   0.000   0.354
  321        0.013   0.329   0.000   0.342
  322        0.013   0.341   0.000   0.354
  323        0.013   0.340   0.000   0.353
  324        0.013   0.342   0.000   0.355
  325        0.013   0.340   0.000   0.353
  326        0.013   0.342   0.000   0.355
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.007   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.007   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.108   0.000   0.114
  336        0.007   0.172   0.000   0.180
  337        0.006   0.108   0.000   0.114
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.164
  348        0.007   0.164   0.000   0.171
  349        0.007   0.158   0.000   0.164
  350        0.007   0.165   0.000   0.171
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.185
  356        0.007   0.178   0.000   0.185
  357        0.007   0.177   0.000   0.185
  358        0.007   0.178   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.007   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.007   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.120
  364        0.007   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.120
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.386  48.873 246.088 298.348
 
    FORLOC:  cpu time    0.5079: real time    0.5081
    FORNL :  cpu time  919.1843: real time  919.1933
    STRESS:  cpu time  865.5954: real time  865.9547
    FORCOR:  cpu time    1.4778: real time    1.4854
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9062.18126  9062.18126  9062.18126
  Ewald  -56768.45723-56972.37411-56921.42321  -609.42987  -831.77959  -706.55500
  Hartree 41235.81523 41115.89852 40944.80323  -356.28296  -614.65604  -490.81610
  E(xc)  -15306.51586-15307.50698-15305.68219    -0.88579    -0.86372    -0.87801
  Local  -26563.49155-26233.46525-26115.79890   958.44030  1444.63652  1194.87539
  n-local -8763.05881 -8766.95985 -8762.82801     0.26145     2.53363     0.27714
  augment 12431.96641 12425.75792 12431.95677     0.58477    -1.50128    -1.64113
  Kinetic 44670.94910 44675.53913 44666.58631     7.20205     1.47357     5.00091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.61145    -0.92935    -0.20473    -0.11004    -0.15690     0.26319
  in kB      -0.16791    -0.25521    -0.05622    -0.03022    -0.04309     0.07228
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5834.31
      direct lattice vectors                 reciprocal lattice vectors
    18.012249799 -0.072472907 -0.101992208     0.055520479  0.000227170  0.000316467
    -0.072757876 17.953476894 -0.123044555     0.000226283  0.055703048  0.000381389
    -0.102342899 -0.123123099 18.043242731     0.000315381  0.000381147  0.055426800

  length of vectors
    18.012684352 17.954045958 18.043953048     0.055521846  0.055704814  0.055429008


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.155E+03 0.562E+02 0.112E+03   -.154E+03 -.564E+02 -.110E+03   -.160E+01 0.170E+00 -.178E+01
   0.157E+03 0.544E+02 0.971E+02   -.155E+03 -.547E+02 -.954E+02   -.171E+01 0.238E+00 -.168E+01
   0.155E+03 0.561E+02 0.112E+03   -.154E+03 -.562E+02 -.110E+03   -.160E+01 0.165E+00 -.177E+01
   0.157E+03 0.543E+02 0.970E+02   -.155E+03 -.545E+02 -.953E+02   -.171E+01 0.234E+00 -.167E+01
   0.138E+03 0.557E+02 0.127E+03   -.137E+03 -.560E+02 -.125E+03   -.165E+01 0.360E+00 -.186E+01
   0.138E+03 0.623E+02 0.739E+02   -.136E+03 -.623E+02 -.719E+02   -.195E+01 0.416E-02 -.197E+01
   0.138E+03 0.550E+02 0.127E+03   -.137E+03 -.554E+02 -.125E+03   -.164E+01 0.367E+00 -.185E+01
   0.138E+03 0.619E+02 0.736E+02   -.136E+03 -.619E+02 -.716E+02   -.194E+01 0.316E-02 -.197E+01
   -.843E+02 -.662E+02 0.155E+03   0.831E+02 0.647E+02 -.153E+03   0.120E+01 0.155E+01 -.223E+01
   -.810E+02 -.740E+02 0.903E+02   0.796E+02 0.723E+02 -.880E+02   0.140E+01 0.162E+01 -.231E+01
   -.848E+02 -.665E+02 0.155E+03   0.836E+02 0.649E+02 -.153E+03   0.121E+01 0.155E+01 -.224E+01
   -.812E+02 -.741E+02 0.908E+02   0.798E+02 0.724E+02 -.884E+02   0.140E+01 0.162E+01 -.232E+01
   -.922E+02 -.668E+02 0.137E+03   0.910E+02 0.652E+02 -.134E+03   0.120E+01 0.165E+01 -.229E+01
   -.930E+02 -.664E+02 0.120E+03   0.917E+02 0.649E+02 -.118E+03   0.128E+01 0.159E+01 -.219E+01
   -.920E+02 -.670E+02 0.137E+03   0.908E+02 0.654E+02 -.134E+03   0.120E+01 0.165E+01 -.229E+01
   -.929E+02 -.666E+02 0.120E+03   0.916E+02 0.650E+02 -.118E+03   0.128E+01 0.159E+01 -.219E+01
   -.108E+03 0.160E+03 -.955E+02   0.106E+03 -.159E+03 0.950E+02   0.210E+01 -.169E+01 0.447E+00
   -.131E+03 0.123E+03 -.666E+02   0.129E+03 -.120E+03 0.659E+02   0.209E+01 -.207E+01 0.660E+00
   -.108E+03 0.160E+03 -.957E+02   0.106E+03 -.158E+03 0.952E+02   0.210E+01 -.169E+01 0.446E+00
   -.131E+03 0.122E+03 -.664E+02   0.129E+03 -.120E+03 0.657E+02   0.209E+01 -.208E+01 0.662E+00
   -.139E+03 0.126E+03 -.802E+02   0.137E+03 -.124E+03 0.794E+02   0.202E+01 -.221E+01 0.763E+00
   -.133E+03 0.125E+03 -.737E+02   0.131E+03 -.123E+03 0.730E+02   0.209E+01 -.213E+01 0.735E+00
   -.139E+03 0.126E+03 -.802E+02   0.137E+03 -.124E+03 0.795E+02   0.202E+01 -.222E+01 0.763E+00
   -.133E+03 0.124E+03 -.736E+02   0.131E+03 -.122E+03 0.728E+02   0.209E+01 -.213E+01 0.733E+00
   0.168E+03 -.471E+02 -.139E+03   -.166E+03 0.457E+02 0.137E+03   -.142E+01 0.141E+01 0.210E+01
   0.161E+03 -.438E+02 -.131E+03   -.159E+03 0.425E+02 0.129E+03   -.165E+01 0.127E+01 0.204E+01
   0.168E+03 -.473E+02 -.139E+03   -.166E+03 0.459E+02 0.137E+03   -.142E+01 0.141E+01 0.211E+01
   0.161E+03 -.440E+02 -.131E+03   -.159E+03 0.428E+02 0.129E+03   -.165E+01 0.127E+01 0.204E+01
   0.120E+03 -.681E+02 -.159E+03   -.119E+03 0.671E+02 0.157E+03   -.150E+01 0.916E+00 0.190E+01
   0.149E+03 -.422E+02 -.126E+03   -.148E+03 0.409E+02 0.124E+03   -.163E+01 0.130E+01 0.203E+01
   0.120E+03 -.682E+02 -.158E+03   -.119E+03 0.673E+02 0.156E+03   -.151E+01 0.910E+00 0.191E+01
   0.149E+03 -.425E+02 -.126E+03   -.148E+03 0.412E+02 0.124E+03   -.163E+01 0.129E+01 0.203E+01
   0.115E+03 0.796E+02 0.107E+03   -.114E+03 -.786E+02 -.106E+03   -.102E+01 -.974E+00 -.784E+00
   0.676E+02 0.930E+02 0.839E+02   -.661E+02 -.918E+02 -.830E+02   -.150E+01 -.118E+01 -.954E+00
   0.115E+03 0.789E+02 0.107E+03   -.114E+03 -.779E+02 -.106E+03   -.102E+01 -.971E+00 -.786E+00
   0.675E+02 0.924E+02 0.838E+02   -.660E+02 -.913E+02 -.829E+02   -.150E+01 -.117E+01 -.955E+00
   0.389E+02 0.908E+02 0.939E+02   -.372E+02 -.896E+02 -.928E+02   -.167E+01 -.123E+01 -.101E+01
   0.539E+02 0.930E+02 0.845E+02   -.524E+02 -.918E+02 -.835E+02   -.148E+01 -.118E+01 -.100E+01
   0.393E+02 0.900E+02 0.939E+02   -.376E+02 -.887E+02 -.929E+02   -.167E+01 -.123E+01 -.101E+01
   0.540E+02 0.924E+02 0.845E+02   -.525E+02 -.913E+02 -.835E+02   -.148E+01 -.117E+01 -.100E+01
   -.590E+02 -.179E+03 0.126E+03   0.581E+02 0.177E+03 -.124E+03   0.858E+00 0.181E+01 -.190E+01
   -.747E+02 -.182E+03 0.117E+03   0.740E+02 0.181E+03 -.115E+03   0.679E+00 0.177E+01 -.179E+01
   -.590E+02 -.180E+03 0.126E+03   0.582E+02 0.178E+03 -.124E+03   0.857E+00 0.181E+01 -.190E+01
   -.747E+02 -.183E+03 0.117E+03   0.741E+02 0.181E+03 -.115E+03   0.678E+00 0.177E+01 -.179E+01
   -.149E+03 -.162E+03 0.144E+03   0.148E+03 0.161E+03 -.142E+03   0.317E+00 0.156E+01 -.167E+01
   -.915E+02 -.183E+03 0.116E+03   0.908E+02 0.181E+03 -.114E+03   0.698E+00 0.180E+01 -.181E+01
   -.149E+03 -.164E+03 0.144E+03   0.148E+03 0.162E+03 -.142E+03   0.317E+00 0.156E+01 -.167E+01
   -.916E+02 -.184E+03 0.116E+03   0.909E+02 0.182E+03 -.115E+03   0.697E+00 0.180E+01 -.181E+01
   -.846E+02 0.138E+03 -.648E+02   0.831E+02 -.136E+03 0.642E+02   0.146E+01 -.222E+01 0.612E+00
   -.923E+02 0.139E+03 -.948E+02   0.909E+02 -.137E+03 0.942E+02   0.141E+01 -.223E+01 0.560E+00
   -.848E+02 0.138E+03 -.649E+02   0.833E+02 -.135E+03 0.642E+02   0.146E+01 -.222E+01 0.613E+00
   -.924E+02 0.139E+03 -.947E+02   0.910E+02 -.137E+03 0.942E+02   0.141E+01 -.223E+01 0.561E+00
   -.132E+03 0.138E+03 -.532E+02   0.131E+03 -.135E+03 0.526E+02   0.129E+01 -.236E+01 0.595E+00
   -.118E+03 0.138E+03 -.106E+03   0.117E+03 -.136E+03 0.105E+03   0.124E+01 -.210E+01 0.633E+00
   -.132E+03 0.136E+03 -.535E+02   0.130E+03 -.134E+03 0.529E+02   0.130E+01 -.236E+01 0.597E+00
   -.118E+03 0.138E+03 -.105E+03   0.116E+03 -.135E+03 0.105E+03   0.124E+01 -.210E+01 0.633E+00
   0.777E+02 -.125E+03 -.116E+03   -.765E+02 0.125E+03 0.114E+03   -.123E+01 0.809E+00 0.214E+01
   0.629E+02 -.125E+03 -.165E+03   -.617E+02 0.125E+03 0.163E+03   -.123E+01 0.545E+00 0.216E+01
   0.778E+02 -.126E+03 -.116E+03   -.765E+02 0.126E+03 0.114E+03   -.123E+01 0.813E+00 0.214E+01
   0.629E+02 -.126E+03 -.165E+03   -.616E+02 0.125E+03 0.163E+03   -.123E+01 0.549E+00 0.216E+01
   0.347E+02 -.127E+03 -.130E+03   -.333E+02 0.127E+03 0.128E+03   -.138E+01 0.710E+00 0.210E+01
   0.414E+02 -.130E+03 -.156E+03   -.400E+02 0.129E+03 0.154E+03   -.134E+01 0.762E+00 0.210E+01
   0.345E+02 -.128E+03 -.130E+03   -.331E+02 0.127E+03 0.128E+03   -.137E+01 0.711E+00 0.210E+01
   0.414E+02 -.130E+03 -.156E+03   -.400E+02 0.129E+03 0.154E+03   -.134E+01 0.766E+00 0.210E+01
   0.135E+03 -.901E+02 0.223E+01   -.134E+03 0.907E+02 -.341E+01   -.896E+00 -.663E+00 0.119E+01
   0.153E+03 -.893E+02 -.249E+02   -.152E+03 0.900E+02 0.236E+02   -.909E+00 -.614E+00 0.130E+01
   0.135E+03 -.909E+02 0.218E+01   -.134E+03 0.916E+02 -.335E+01   -.895E+00 -.667E+00 0.119E+01
   0.153E+03 -.902E+02 -.249E+02   -.152E+03 0.908E+02 0.236E+02   -.906E+00 -.616E+00 0.130E+01
   0.112E+03 -.906E+02 0.113E+02   -.111E+03 0.913E+02 -.126E+02   -.115E+01 -.675E+00 0.131E+01
   0.314E+02 -.102E+03 -.106E+03   -.288E+02 0.101E+03 0.106E+03   -.264E+01 0.530E+00 -.166E+00
   0.112E+03 -.921E+02 0.112E+02   -.111E+03 0.927E+02 -.125E+02   -.115E+01 -.673E+00 0.131E+01
   0.314E+02 -.103E+03 -.106E+03   -.288E+02 0.103E+03 0.106E+03   -.264E+01 0.539E+00 -.170E+00
   -.816E+02 -.883E+02 0.118E+02   0.818E+02 0.893E+02 -.125E+02   -.222E+00 -.103E+01 0.676E+00
   -.793E+01 -.822E+02 -.105E+03   0.675E+01 0.842E+02 0.106E+03   0.118E+01 -.192E+01 -.124E+01
   -.816E+02 -.895E+02 0.119E+02   0.818E+02 0.905E+02 -.125E+02   -.229E+00 -.103E+01 0.669E+00
   -.825E+01 -.835E+02 -.105E+03   0.707E+01 0.854E+02 0.106E+03   0.118E+01 -.192E+01 -.124E+01
   -.968E+02 -.889E+02 -.357E+01   0.971E+02 0.900E+02 0.295E+01   -.336E+00 -.110E+01 0.639E+00
   -.114E+03 -.860E+02 -.274E+02   0.115E+03 0.872E+02 0.268E+02   -.364E+00 -.124E+01 0.690E+00
   -.967E+02 -.898E+02 -.367E+01   0.971E+02 0.909E+02 0.305E+01   -.338E+00 -.110E+01 0.642E+00
   -.114E+03 -.869E+02 -.275E+02   0.115E+03 0.881E+02 0.268E+02   -.361E+00 -.124E+01 0.693E+00
   0.758E+02 -.198E+02 0.928E+02   -.777E+02 0.193E+02 -.945E+02   0.182E+01 0.493E+00 0.169E+01
   0.819E+02 -.807E+02 -.254E+02   -.830E+02 0.815E+02 0.255E+02   0.112E+01 -.798E+00 -.111E+00
   0.762E+02 -.219E+02 0.928E+02   -.780E+02 0.214E+02 -.945E+02   0.182E+01 0.501E+00 0.169E+01
   0.820E+02 -.814E+02 -.253E+02   -.831E+02 0.822E+02 0.254E+02   0.112E+01 -.796E+00 -.111E+00
   0.898E+02 -.843E+02 0.958E+01   -.911E+02 0.852E+02 -.945E+01   0.126E+01 -.886E+00 -.140E+00
   0.882E+02 -.830E+02 -.688E+01   -.893E+02 0.838E+02 0.704E+01   0.120E+01 -.867E+00 -.141E+00
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 -----------------------------------------------------------------------------------------------
   0.477E+02 0.320E+02 0.360E+02   -.323E-12 0.145E-11 -.150E-11   -.477E+02 -.320E+02 -.361E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34660      1.40976      1.36416        -0.031050      0.005523     -0.023731
      1.28463      1.34378     10.39007        -0.002538      0.006536     -0.002259
      1.31003     10.38625      1.30256        -0.033016      0.006030     -0.023364
      1.24821     10.32024     10.32843        -0.002596      0.008064     -0.001165
     10.35208      1.36254      1.29362         0.000083     -0.009053     -0.049648
     10.29256      1.31282     10.34579         0.009409     -0.003177      0.014507
     10.31544     10.33835      1.23186         0.005478     -0.008190     -0.034885
     10.25568     10.28876     10.28389         0.017051      0.002167      0.015266
      7.64810      7.68411      1.26068         0.006080      0.009062     -0.013000
      7.60701      7.60930     10.33136        -0.000512      0.007314      0.002594
      7.61108     16.66004      1.19858         0.001764      0.011512     -0.017255
      7.57025     16.58556     10.27008        -0.000356      0.002795      0.002156
     16.66269      7.64208      1.23291        -0.000556      0.006202     -0.013039
     16.63112      7.57728     10.26609        -0.009327      0.000538     -0.004562
     16.62683     16.61809      1.17129         0.003219      0.005282     -0.012527
     16.59496     16.55357     10.20468        -0.007735     -0.002430     -0.004957
      7.69162      1.21353      7.61136         0.005123     -0.002079     -0.007180
      7.68231      1.24297     16.61561         0.012149     -0.004824     -0.005056
      7.65540     10.18894      7.54940         0.008749      0.003197     -0.010802
      7.64626     10.21896     16.55437         0.015075     -0.004449     -0.007439
     16.74286      1.26393      7.54622        -0.000417     -0.004748     -0.002267
     16.69728      1.20677     16.57080         0.006205     -0.006319     -0.004947
     16.70630     10.23998      7.48457        -0.006404     -0.003118     -0.001217
     16.66075     10.18307     16.50924         0.003016     -0.006518     -0.004881
      1.36488      7.61301      7.72959         0.001922     -0.004809      0.015275
      1.30651      7.55204     16.75178        -0.004266     -0.003381      0.010829
      1.32835     16.58922      7.66808         0.003366     -0.005338      0.013234
      1.27014     16.52829     16.69017        -0.002498     -0.000864      0.011734
     10.40549      7.66932      7.69377         0.009660      0.001735      0.010747
     10.32079      7.51606     16.69556        -0.006400     -0.003874      0.008478
     10.36920     16.64516      7.63280         0.006318     -0.005063      0.018660
     10.28443     16.49214     16.63366        -0.008445     -0.004988      0.007145
      5.67256      5.82701      5.81154        -0.014337      0.005787     -0.005743
      5.72014      5.71762     14.84286        -0.005509     -0.002787     -0.007372
      5.63554     14.80336      5.75028        -0.016053      0.002227     -0.004744
      5.68368     14.69398     14.78121        -0.005332     -0.000417     -0.008048
     14.79494      5.73945      5.76428        -0.002590      0.011622     -0.006887
     14.73661      5.68323     14.78779        -0.004902      0.001756     -0.001077
     14.75872     14.71529      5.70288         0.000381      0.007707     -0.006131
     14.70034     14.65944     14.72627        -0.004887      0.000114     -0.002338
      3.03607      3.14875      5.79014        -0.005642      0.004523     -0.002844
      2.98972      3.08509     14.81698         0.001395      0.005994     -0.004651
      2.99951     12.12487      5.72858        -0.003494      0.008974      0.000567
      2.95330     12.06152     14.75538         0.000167      0.008279     -0.007076
     12.14843      3.06562      5.73456        -0.000757     -0.004855     -0.003833
     12.00540      3.05032     14.76891        -0.001638     -0.000890      0.005280
     12.11209     12.04098      5.67249        -0.003746     -0.014161      0.000647
     11.96909     12.02649     14.70747        -0.001568     -0.002358      0.004634
      3.12428      5.71456      3.01954        -0.000711     -0.010420     -0.009084
      3.08669      5.64504     12.06294         0.004920     -0.007842     -0.002098
      3.08779     14.69083      2.95788        -0.001965     -0.004628     -0.006897
      3.05025     14.62131     12.00144         0.005696     -0.007480     -0.002653
     12.15793      5.65873      2.98210         0.006398      0.004815     -0.012522
     12.10145      5.63422     12.03576         0.007784      0.006198      0.008266
     12.12177     14.63455      2.92000         0.009618     -0.007415     -0.013002
     12.06511     14.61059     11.97456         0.006061      0.000436      0.003897
      5.82234      3.07841      3.18787        -0.007599      0.000496      0.011211
      5.77385      2.97623     12.24793        -0.010420      0.001100      0.026231
      5.78628     12.05438      3.12662        -0.001964      0.001512      0.015312
      5.73747     11.95250     12.18651        -0.008825      0.002292      0.022585
     14.85593      3.01247      3.12607         0.014969     -0.003887      0.005497
     14.78833      2.96365     12.16982         0.002484      0.000630      0.010103
     14.81960     11.98815      3.06452         0.010275     -0.006503      0.005594
     14.75198     11.93987     12.10841         0.000244     -0.000609      0.005729
      2.06560      4.33259     17.98381         0.008427      0.003793      0.009317
      2.11314      4.40079      8.97122        -0.006672      0.000889     -0.002666
      2.02929     13.30854     17.92218         0.004746      0.008264      0.010577
      2.07686     13.37675      8.90967        -0.004826     -0.000018     -0.001485
     11.06736      4.29481     17.93912         0.003921      0.006413     -0.009498
     11.15942      4.36246      8.96837         0.002161     -0.026856      0.003353
     11.03109     13.27019     17.87741         0.005295      0.004025     -0.009207
     11.12369     13.33781      8.90705        -0.001989     -0.030577      0.001623
      6.75546      4.48671     -0.02897        -0.017975      0.002606     -0.009925
      6.66170      4.41135      9.03645         0.002466      0.000383      0.009919
      6.71876     13.46230     -0.09069        -0.015054      0.004908     -0.011636
      6.62510     13.38700      8.97509         0.004197     -0.001721      0.005823
     15.75917      4.44576     -0.08653         0.008744     -0.008463      0.009417
     15.71205      4.37386      8.94604         0.022550      0.002860      0.002489
     15.72259     13.42154     -0.14797         0.007487     -0.010203      0.008217
     15.67571     13.34965      8.88464         0.020324     -0.000280      0.002228
      8.95424      2.14701      4.32113        -0.028205      0.003278     -0.008063
      8.89020      2.12148     13.39413         0.005066     -0.010141      0.010820
      8.91839     11.12215      4.25941        -0.025969      0.000627     -0.004364
      8.85402     11.09758     13.33273         0.004189     -0.010388      0.007362
     17.95676      2.13987      4.31570         0.018614      0.006092     -0.004508
     17.89893      2.07881     13.33973         0.021103     -0.010862      0.020778
     17.92024     11.11604      4.25414         0.014057      0.007903     -0.002192
     17.86258     11.05507     13.27820         0.019027     -0.009269      0.019784
      8.94088      6.66172      4.37458         0.002747      0.024564     -0.008049
      8.89492      6.55461     13.45089        -0.020340      0.014844      0.023964
      8.90397     15.63743      4.31318        -0.000883      0.017535     -0.006232
      8.85836     15.53091     13.38939        -0.018827      0.011317      0.022491
     17.95090      6.58952      4.36942         0.004474     -0.002022     -0.006259
     17.90120      6.52716     13.39484         0.003826      0.003443      0.009495
     17.91456     15.56582      4.30788         0.008500     -0.001070     -0.004974
     17.86475     15.50346     13.33333         0.005723      0.002294      0.011084
      4.40049      8.91874      2.14522        -0.013996     -0.005428     -0.008671
      4.34885      8.83511     11.14977        -0.010661      0.011382      0.002605
      4.36391     17.89561      2.08366        -0.020571     -0.004108     -0.011370
      4.31238     17.81190     11.08846        -0.012486      0.008143      0.002316
     13.40032      8.86488      2.09627         0.002604     -0.007297     -0.000272
     13.36116      8.82433     11.09572        -0.006002      0.009606      0.003338
     13.36467     17.84165      2.03428         0.003565     -0.010475     -0.002825
     13.32480     17.80111     11.03441        -0.003919      0.004246      0.004240
      4.47200      8.92548      6.66421        -0.009230      0.020222      0.009140
      4.42990      8.85459     15.68749        -0.005842      0.000910      0.001433
      4.50823     -0.05112      6.72591        -0.014122      0.017770      0.005615
      4.46617     -0.12222     15.74899        -0.006403      0.003521      0.004980
     13.49839      8.86256      6.61219         0.032803     -0.001814     -0.014209
     13.43912      8.81603     15.63395         0.005687      0.005989      0.003391
     13.46264     17.83960      6.55111         0.036920     -0.005612     -0.010140
     13.47562     -0.16075     15.69534         0.007253      0.004961      0.002187
      4.45861      2.19417      0.00410        -0.001235     -0.003790     -0.002892
      4.37916      2.13425      9.03600        -0.012211     -0.000141     -0.004141
      4.42221     11.17018     -0.05733        -0.000577     -0.001576     -0.004988
      4.34283     11.11019      8.97432        -0.009958      0.002084     -0.004593
     13.46114      2.14902     -0.04857         0.023073     -0.002242      0.012770
     13.40278      2.10198      8.96978         0.039368     -0.015655      0.015552
     13.42466     11.12475     -0.10965         0.021612     -0.004065      0.014876
     13.36646     11.07767      8.90804         0.034468     -0.014607      0.014305
      2.18405     -0.03680      4.46482        -0.000673      0.000054     -0.005879
      2.13815     -0.09726     13.48581         0.006460     -0.011480      0.006470
      2.14778      8.93989      4.40320        -0.002960      0.001817     -0.002120
      2.10189      8.87953     13.42424         0.005014     -0.009920      0.005145
     11.10004     17.84842      4.29042         0.016052     -0.004373     -0.009139
     11.13928     -0.12499     13.43589         0.011179     -0.016730      0.013223
     11.13573      8.87133      4.35173         0.014074     -0.001800     -0.008058
     11.10315      8.85159     13.37431         0.007769     -0.013215      0.013368
      6.68811      8.92517      4.37684         0.033467      0.007245      0.014070
      6.63140      8.83002     13.40805         0.012202      0.005141     -0.006828
      6.72432     -0.05129      4.43831         0.029069      0.006871      0.013944
      6.59507     17.80686     13.34657         0.010405      0.004545     -0.006696
     15.69909      8.86036      4.32998        -0.004984      0.003018     -0.006624
     15.63998      8.80240     13.35299        -0.007247      0.006677     -0.003887
     15.66297     17.83711      4.26852        -0.002229      0.004253     -0.006713
     15.60374     17.77910     13.29144        -0.006106      0.006793     -0.002750
     -0.00211      4.45162      2.19312         0.000937     -0.001359     -0.006133
     -0.05238      4.38644     11.22294         0.003234      0.003836      0.002631
     -0.03864     13.42759      2.13165         0.001307      0.000155     -0.006384
     -0.08871     13.36263     11.16147         0.002803      0.004187      0.003378
      9.00442      4.41576      2.14451         0.001203     -0.005995      0.015402
      8.94925      4.35106     11.18030        -0.000674     -0.005347     -0.013815
      8.96795     13.39119      2.08279         0.002675     -0.007544      0.016310
      8.91270     13.32709     11.11887         0.002066     -0.006299     -0.015686
      8.85466      4.34509     15.69873        -0.005470      0.006099     -0.006573
      8.81832     13.32111     15.63716        -0.005578      0.005438     -0.008108
     17.91346      4.37125      6.62497        -0.005559     -0.008705      0.008200
     17.86276      4.30972     15.64340        -0.008973     -0.010504      0.000576
     17.87725     13.34722      6.56346        -0.007447     -0.008807      0.008392
     17.82642     13.28586     15.58196        -0.009987     -0.010091     -0.000083
      4.43846      6.63061      8.91852         0.010803     -0.014829      0.001701
      4.38529      6.58576     17.94785         0.000557     -0.010685     -0.005757
      4.40186     15.60697      8.85721         0.011899     -0.015732      0.000403
      4.34866     15.56192     17.88609         0.001315     -0.007233     -0.004105
     13.47261      6.60096      8.88380        -0.007237     -0.012254      0.020793
     13.39268      6.54066     17.89699         0.001584      0.004125      0.000068
     13.43651     15.57729      8.82260        -0.007250     -0.015588      0.021040
     13.35644     15.51687     17.83509         0.003280      0.001772     -0.000474
      0.16796      0.18005      0.15245         0.003851      0.000226      0.002032
      0.11409      0.11510      9.17271         0.004935     -0.003978     -0.003853
      0.13135      9.15687      0.09096         0.001356      0.000090      0.001434
      0.07762      9.09189      9.11114         0.003412     -0.003394     -0.003644
      9.16672      0.14064      0.08399         0.000990      0.002892      0.012208
      9.10809      0.08392      9.12738         0.003380     -0.000373      0.004902
      9.13056      9.11713      0.02320         0.002300      0.002697      0.010464
      9.07172      9.06029      9.06515         0.005045      0.003925      0.006099
      4.43639      4.44438      4.45827        -0.008161      0.001869      0.004250
      4.39799      4.36507     13.49501        -0.000621     -0.002806     -0.006365
      4.39976     13.42017      4.39665        -0.007093      0.005513      0.006183
      4.36163     13.34129     13.43346        -0.000573     -0.001139     -0.007684
     13.47925      4.37735      4.40725         0.004854      0.000673     -0.001176
     13.40679      4.33652     13.44102        -0.004032     -0.003404      0.000277
     13.44319     13.35248      4.34546         0.002662     -0.000108      0.001433
     13.37048     13.31255     13.37963        -0.004636     -0.003958     -0.001378
      3.23240      3.22605      7.99906         0.002313     -0.010121      0.011183
      3.18097      3.14321     17.02644         0.004991      0.003789      0.002261
      3.19586     12.20177      7.93747         0.003161     -0.008384      0.013188
      3.14446     12.11899     16.96497         0.002456      0.007542     -0.002486
     12.22612      3.20015      7.94198        -0.000732      0.004633      0.006540
     12.17507      3.10267     16.98190         0.004016     -0.002872     -0.010787
     12.18969     12.17568      7.88049        -0.001950      0.002674      0.004833
     12.13897     12.07824     16.92037         0.003326     -0.004803     -0.010037
      5.63214      5.63341      8.05883        -0.007559     -0.001412      0.013832
      5.59213      5.61153     17.09561         0.003837     -0.007361      0.007367
      5.59522     14.60920      7.99756        -0.005524     -0.004587      0.016716
      5.55545     14.58745     17.03399         0.004378     -0.005154      0.007658
     14.65348      5.61513      8.01457        -0.012631      0.010783     -0.000470
     14.58953      5.56234     17.03581        -0.018446      0.003224     -0.000626
     14.61749     14.59138      7.95334        -0.015567      0.007280      0.000828
     14.55332     14.53827     16.97411        -0.019504      0.001970      0.000045
      5.64125      3.31210      0.98296        -0.010916      0.014541      0.003438
      5.55183      3.25600     10.04219        -0.000187      0.009125      0.017197
      5.60488     12.28776      0.92159        -0.005781      0.019619      0.007019
      5.51519     12.23177      9.98076         0.002544      0.011331      0.015802
     14.64360      3.27053      0.92590        -0.015018      0.005310     -0.000969
     14.58392      3.20988      9.95957        -0.007246      0.011378     -0.005979
     14.60701     12.24635      0.86445        -0.015785      0.003836     -0.000699
     14.54760     12.18535      9.89774        -0.010387      0.009229     -0.006421
      3.24987      5.76409      0.76424        -0.017964      0.005644     -0.009660
      3.19648      5.71031      9.79518        -0.017938      0.009079     -0.015765
      3.21352     14.74007      0.70262        -0.018185      0.010615     -0.008889
      3.16001     14.68640      9.73373        -0.017895      0.008304     -0.016430
     12.25149      5.72410      0.71819        -0.001832      0.018471     -0.005240
     12.24098      5.66343      9.77089        -0.006065      0.026188     -0.016457
     12.21554     14.69961      0.65601        -0.001582      0.015704     -0.004470
     12.20472     14.63913      9.70921        -0.006269      0.021470     -0.016686
      8.05615      3.30834      3.15955         0.027748     -0.003238     -0.003370
      7.99804      3.23745     12.17149         0.006010     -0.001433     -0.004975
      8.02017     12.28310      3.09751         0.031685     -0.008558      0.002106
      7.96154     12.21347     12.11009         0.008630     -0.001350     -0.007194
     17.07471      3.25475      3.08953        -0.006847     -0.001749     -0.000269
     17.01362      3.19576     12.11753        -0.002358      0.002384     -0.003109
     17.03822     12.23051      3.02779        -0.008705      0.000088     -0.000919
     16.97724     12.17194     12.05602        -0.003670      0.002801     -0.004361
      7.94351      5.54905      5.62185        -0.027233      0.033816     -0.038777
      7.95495      5.48103     14.68139         0.015599      0.000997     -0.006831
      7.90695     14.52419      5.56025        -0.026645      0.023346     -0.030939
      7.91859     14.45722     14.61989         0.015749      0.000254     -0.007204
     17.02387      5.51473      5.60739        -0.014036     -0.021284     -0.002999
     16.96859      5.45281     14.63060        -0.002396     -0.003995     -0.006348
     16.98771     14.49063      5.54575        -0.013916     -0.020568     -0.003400
     16.93227     14.42898     14.56916        -0.002150     -0.003669     -0.007372
      0.89111      5.59351      3.22914         0.002379     -0.003086      0.012321
      0.84381      5.52915     12.25714         0.002590     -0.010147      0.002649
      0.85455     14.56951      3.16770         0.002553     -0.000098      0.013231
      0.80741     14.50535     12.19577         0.002354     -0.010617      0.001786
      9.90589      5.54097      3.19859        -0.009190     -0.002138     -0.007797
      9.85122      5.49554     12.20084         0.009408     -0.018214     -0.011444
      9.86931     14.51639      3.13712        -0.007526     -0.009783     -0.009690
      9.81474     14.47156     12.13946         0.009303     -0.019875     -0.013467
      0.78651      3.23906      5.75863        -0.000656      0.001939      0.003162
      0.73663      3.17738     14.77913        -0.011507     -0.009490      0.004993
      0.75012     12.21496      5.69712        -0.001739      0.004493      0.005107
      0.70025     12.15358     14.71765        -0.012353     -0.009036      0.003749
      9.86235      3.22035      5.65145        -0.009278      0.006070      0.013119
      9.74483      3.14515     14.72824        -0.011976     -0.009186      0.013984
      9.82584     12.19511      5.59018        -0.005540     -0.001454      0.011799
      9.70859     12.12114     14.66675        -0.010695     -0.008683      0.014501
      3.26461      7.90643      3.28242         0.013473      0.004555      0.018411
      3.20761      7.84201     12.29695         0.005326      0.000042     -0.001107
      3.22793     16.88289      3.22073         0.011848      0.013114      0.018338
      3.17109     16.81852     12.23538         0.004353      0.000426      0.000196
     12.26625      7.84849      3.23729        -0.010494      0.000474      0.010160
     12.20522      7.83113     12.23433         0.008000      0.005671     -0.005618
     12.23032     16.82481      3.17554        -0.006165     -0.003615      0.005975
     12.16894     16.80771     12.17279         0.004575      0.003301     -0.003110
      5.75186      8.05198      5.59275         0.013408     -0.004405      0.023838
      5.67876      7.95464     14.61200         0.006996      0.002835     -0.003375
      5.71511     17.02873      5.53118         0.010377     -0.004224      0.022718
      5.64238     16.93127     14.55043         0.005540      0.004559     -0.001835
     14.74979      7.97477      5.53132        -0.000641      0.008065      0.005906
     14.67943      7.91840     14.54749         0.000472      0.011578     -0.000946
     14.71401     16.95149      5.47033         0.004878      0.003737      0.004819
     14.64322     16.89492     14.48592         0.001306      0.010273     -0.000706
      3.27819      0.94099      5.67775        -0.005955     -0.003888     -0.015475
      3.23988      0.87597     14.69396         0.003805     -0.003498     -0.015514
      3.24209      9.91745      5.61613        -0.003665      0.000143     -0.011922
      3.20353      9.85265     14.63247         0.003582     -0.002977     -0.017921
     12.26362      0.85844      5.64581        -0.019145      0.003908     -0.001972
     12.23406      0.83801     14.65428        -0.004373     -0.000129     -0.019575
     12.22646      9.83423      5.58389        -0.022402      0.003279     -0.003802
     12.19757      9.81446     14.59280        -0.003694      0.000917     -0.019381
      5.73009      0.82542      3.25858        -0.005672      0.008841     -0.019213
      5.68942      0.71972     12.26181         0.003653     -0.008595     -0.009082
      5.69431      9.80176      3.19701        -0.000888      0.011008     -0.015880
      5.65306      9.69634     12.20032         0.003219     -0.008246     -0.011522
     14.74028      0.75978      3.20376        -0.000564     -0.005194      0.009831
     14.68939      0.70899     12.22323         0.004850     -0.018693     -0.003157
     14.70335      9.73622      3.14252        -0.006796     -0.006289      0.008128
     14.65290      9.68549     12.16157         0.003107     -0.017671     -0.004426
      7.67891      7.74042      3.50083         0.026677      0.001569      0.017586
      7.63453      7.63698     12.55778         0.006292      0.009028      0.005320
      7.64214     16.71696      3.43921         0.019538      0.001525      0.015189
      7.59819     16.61359     12.49647         0.004477      0.007976      0.004945
     16.70198      7.67711      3.46788         0.001820     -0.008038      0.017449
     16.64487      7.61240     12.50078        -0.002587      0.012405     -0.000315
     16.66573     16.65358      3.40645         0.005043     -0.008346      0.017240
     16.60859     16.58886     12.43938        -0.002534      0.012469     -0.000506
      1.17165      1.16859      3.37312         0.002572      0.015573      0.018702
      1.11468      1.10667     12.40055         0.001615      0.005649     -0.006920
      1.13523     10.14510      3.31155        -0.001638      0.018004      0.016231
      1.07832     10.08330     12.33889         0.001494      0.005283     -0.008114
     10.15262      1.09298      3.29507         0.004509      0.008694     -0.002146
     10.11115      1.07804     12.34878         0.008688      0.000898     -0.004918
     10.11602     10.06849      3.23302         0.007037      0.004485      0.003622
     10.07468     10.05437     12.28711         0.011012     -0.000450     -0.007414
      1.09194      7.79315      5.48994        -0.017036      0.000141      0.009130
      1.04321      7.73242     14.51145        -0.014088      0.008195     -0.008961
      1.05550     16.76962      5.42847        -0.013323      0.002473      0.004154
      1.00683     16.70889     14.44989        -0.013348      0.008257     -0.009253
     10.04759      7.75116      5.46867        -0.019139      0.010116     -0.003657
     10.05055      7.68730     14.45516        -0.007427      0.022290     -0.002994
     10.01117     16.72776      5.40683        -0.021256      0.002779      0.005690
     10.01420     16.66384     14.39342        -0.009624      0.018807     -0.002842
      7.70085      1.15455      5.31393        -0.002846      0.005953     -0.022012
      7.61820      1.08725     14.32317        -0.009315      0.007427     -0.012086
      7.66519     10.13020      5.25251         0.004801      0.008999     -0.023964
      7.58179     10.06367     14.26186        -0.006621      0.007734     -0.013191
     16.69410      1.10506      5.25277        -0.026529      0.000192     -0.002862
     16.63661      1.04332     14.27960        -0.017909      0.003599     -0.016742
     16.65747     10.08148      5.19131        -0.030119      0.001396     -0.001925
     16.60015     10.01987     14.21816        -0.019904      0.004194     -0.017332
      3.61706      7.57451      7.65754        -0.004602     -0.012867     -0.005708
      3.54622      7.55168     16.71802         0.014746      0.009350     -0.012445
      3.58063     16.55120      7.59622        -0.004537     -0.013962     -0.006711
      3.50985     16.52803     16.65620         0.014891      0.011853     -0.011339
     12.62397      7.56084      7.65667         0.002084     -0.005561     -0.002988
     12.55787      7.51341     16.66705         0.009088     -0.006606      0.001150
     12.58806     16.53771      7.59570        -0.000067     -0.011990     -0.000597
     12.52172     16.48980     16.60519         0.008640     -0.009880      0.000508
      3.35357      1.15014      1.17847         0.019455      0.000918     -0.005287
      3.28613      1.06093     10.18812        -0.007395     -0.005243     -0.013281
      3.31711     10.12649      1.11716         0.014334      0.000969     -0.005998
      3.24949     10.03718     10.12637        -0.005780     -0.004403     -0.014320
     12.35712      1.10080      1.12157        -0.004500      0.004220     -0.006386
     12.28964      1.03675     10.11981        -0.006059     -0.002006     -0.008816
     12.32031     10.07711      1.06050        -0.003434      0.002785     -0.005108
     12.25321     10.01292     10.05798        -0.008132      0.001300     -0.012268
      5.48649      1.09284      7.89001         0.010695     -0.002702      0.012343
      5.45615      1.02958     16.90143         0.002769     -0.003213      0.006066
      5.45042     10.06911      7.82833         0.011447     -0.000119      0.014795
      5.42006     10.00592     16.84011         0.008542     -0.005203      0.003074
     14.50095      1.08442      7.79631        -0.005992      0.001056      0.008442
     14.46507      0.99722     16.84080        -0.009936     -0.012163      0.000990
     14.46428     10.06032      7.73429        -0.009649      0.004313      0.010704
     14.42872      9.97362     16.77957        -0.011384     -0.013320      0.002084
      5.36875      7.69788      1.08400         0.001100      0.000635      0.013675
      5.33405      7.62228     10.08182        -0.007871     -0.004255      0.000456
      5.33185     16.67451      1.02223        -0.003005      0.004845      0.015169
      5.29737     16.59874     10.02054        -0.008531     -0.006681      0.000213
     14.37918      7.64796      1.03371        -0.018291     -0.003492      0.009365
     14.35124      7.60301     10.04981        -0.006759      0.005045     -0.006352
     14.34306     16.62432      0.97177        -0.014809     -0.008106      0.006404
     14.31508     16.57963      9.98852        -0.007270     -0.000507     -0.006091
      7.73358      3.47732      7.72302         0.030789      0.000890      0.004167
      7.68326      3.47527     16.71258         0.008264     -0.006268      0.001351
      7.69700     12.45264      7.66173         0.035208      0.003488      0.004780
      7.64687     12.45116     16.65076         0.009123     -0.006200      0.002539
     16.74406      3.49504      7.63665         0.010212      0.003165     -0.003515
     16.69285      3.43756     16.65676         0.002875      0.008473     -0.003396
     16.70769     12.47097      7.57504         0.008096      0.004201     -0.001807
     16.65649     12.41365     16.59526         0.001309      0.008954     -0.003113
      1.15607      3.47007      1.23008         0.009024     -0.004474      0.006389
      1.10232      3.40404     10.25486         0.002247     -0.004568      0.020104
      1.11971     12.44628      1.16868         0.006955     -0.002914      0.005892
      1.06595     12.38024     10.19345         0.002848     -0.003557      0.018822
     10.15312      3.42578      1.18427        -0.000809      0.004222      0.008339
     10.09569      3.36772     10.19936        -0.002497      0.010581      0.006537
     10.11684     12.40131      1.12267         0.000903      0.003309      0.007787
     10.05953     12.34400     10.13783        -0.001323      0.010063      0.003596
      7.90869      5.40917      1.15718         0.017654      0.005995     -0.009651
      7.85990      5.33179     10.16096         0.016465     -0.000821     -0.005952
      7.87207     14.38461      1.09543         0.018312      0.006325     -0.008164
      7.82301     14.30761     10.09970         0.016751     -0.002975     -0.007507
     16.91587      5.36745      1.09322         0.004474      0.000192     -0.005412
     16.86746      5.30254     10.12033         0.003583     -0.006128     -0.001498
     16.87946     14.34333      1.03157         0.004142      0.000655     -0.004584
     16.83113     14.27874     10.05889         0.001712     -0.008769     -0.003170
      1.06916      5.34690      7.71430        -0.004381     -0.003171     -0.010564
      1.02131      5.28156     16.73236         0.004981     -0.004801     -0.012235
      1.03290     14.32286      7.65282        -0.004082     -0.002368     -0.011444
      0.98511     14.25765     16.67078         0.003855     -0.002376     -0.013086
     10.06771      5.36871      7.71442        -0.003580      0.018281      0.012858
     10.02171      5.24701     16.68709         0.001442     -0.007861     -0.002186
     10.03100     14.34378      7.65311         0.006472      0.014748      0.021931
      9.98543     14.22283     16.62553         0.002850     -0.009218     -0.002414
      8.90756      4.41486      6.67087        -0.010923     -0.061457      0.030943
      8.87155     13.38983      6.60953        -0.025728     -0.066187      0.032344
 -----------------------------------------------------------------------------------
    total drift:                               -0.017216      0.053145     -0.055565


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.10196088 eV

  energy  without entropy=    -2609.03349438  energy(sigma->0) =    -2609.06772763
 
 d Force = 0.1167508E-02[ 0.131E-03, 0.220E-02]  d Energy = 0.1095230E-02 0.723E-04
 d Force = 0.4833828E+00[ 0.468E+00, 0.499E+00]  d Ewald  =-0.1185118E+01 0.167E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0588: real time    1.1333


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4289: real time    0.5002
    FEWALD:  cpu time    0.0310: real time    0.0310
    GENKIN:  cpu time    0.1130: real time    0.1136
    ORTHCH:  cpu time  126.4178: real time  129.3326
    CHARGE:  cpu time   15.1117: real time   15.1498
     LOOP+:  cpu time10130.7209: real time10333.2586


--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0298: real time    1.0365
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  496.6625: real time  502.6515
    CORREC:  cpu time  119.0279: real time  120.3079
    CHARGE:  cpu time   15.1807: real time   15.2024
    --------------------------------------------
      LOOP:  cpu time  632.6958: real time  640.0011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3494426E+00  (-0.2033959E+00)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9036275 magnetization     201.5110784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123303.75338914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.85272816
  PAW double counting   =    309789.55355851  -316199.43718583
  entropy T*S    EENTRO =        -0.06888942
  eigenvalues    EBANDS =    -40480.94420074
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.75244207 eV

  energy without entropy =    -2608.68355265  energy(sigma->0) =    -2608.71799736


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0228: real time    1.0436
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  491.4903: real time  502.4022
    CORREC:  cpu time  114.5996: real time  120.2539
    CHARGE:  cpu time   15.0567: real time   15.1017
    --------------------------------------------
      LOOP:  cpu time  622.2384: real time  638.9138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2037586E+00  (-0.5295808E-01)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.8956448 magnetization     201.5095610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123279.58232312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.78761430
  PAW double counting   =    309745.70112849  -316152.41466486
  entropy T*S    EENTRO =        -0.06769933
  eigenvalues    EBANDS =    -40507.42357952
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.95620065 eV

  energy without entropy =    -2608.88850132  energy(sigma->0) =    -2608.92235099


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0358: real time    1.0446
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  496.8605: real time  503.5851
    CORREC:  cpu time  119.0249: real time  120.3818
    CHARGE:  cpu time   15.3617: real time   15.3932
    --------------------------------------------
      LOOP:  cpu time  632.3499: real time  640.5240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5211206E-01  (-0.5542003E-01)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9460453 magnetization     201.5122637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123278.23326071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.68958707
  PAW double counting   =    309745.59260407  -316152.29667673
  entropy T*S    EENTRO =        -0.06964036
  eigenvalues    EBANDS =    -40508.73738056
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.00831271 eV

  energy without entropy =    -2608.93867234  energy(sigma->0) =    -2608.97349253


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0257
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  494.0339: real time  502.6539
    CORREC:  cpu time  114.6216: real time  120.3422
    CHARGE:  cpu time   15.1397: real time   15.1676
    --------------------------------------------
      LOOP:  cpu time  624.8840: real time  639.3047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5536509E-01  (-0.1897011E-01)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9693707 magnetization     201.5145878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123285.26900364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.96848619
  PAW double counting   =    309768.10813848  -316176.23970540
  entropy T*S    EENTRO =        -0.06791486
  eigenvalues    EBANDS =    -40500.60646653
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.06367779 eV

  energy without entropy =    -2608.99576294  energy(sigma->0) =    -2609.02972037


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0248: real time    1.0318
    SETDIJ:  cpu time    0.0650: real time    0.0667
    TRIAL :  cpu time  491.6073: real time  502.5218
    CORREC:  cpu time  114.7716: real time  120.4064
    CHARGE:  cpu time   14.9927: real time   15.0162
    --------------------------------------------
      LOOP:  cpu time  622.4824: real time  639.0964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1884423E-01  (-0.1106600E-01)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9761624 magnetization     201.5150663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123289.32730960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16667773
  PAW double counting   =    309777.44174854  -316185.95039463
  entropy T*S    EENTRO =        -0.06839468
  eigenvalues    EBANDS =    -40496.38984268
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08252203 eV

  energy without entropy =    -2609.01412735  energy(sigma->0) =    -2609.04832469


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0418: real time    1.0498
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  495.4897: real time  502.6345
    CORREC:  cpu time  119.1719: real time  120.5291
    CHARGE:  cpu time   15.0187: real time   15.0756
    --------------------------------------------
      LOOP:  cpu time  630.8021: real time  639.3996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1103816E-01  (-0.4904478E-02)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9716773 magnetization     201.5143072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123290.49226212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.26820714
  PAW double counting   =    309779.72288052  -316188.14402467
  entropy T*S    EENTRO =        -0.06874123
  eigenvalues    EBANDS =    -40495.42447985
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09356018 eV

  energy without entropy =    -2609.02481895  energy(sigma->0) =    -2609.05918957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0218: real time    1.0284
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  495.5977: real time  502.5682
    CORREC:  cpu time  114.9105: real time  120.6867
    CHARGE:  cpu time   15.2417: real time   15.2565
    --------------------------------------------
      LOOP:  cpu time  626.8497: real time  639.6557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4911739E-02  (-0.2519060E-02)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9652462 magnetization     201.5131910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123289.78129466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.26053096
  PAW double counting   =    309777.36240963  -316185.55621309
  entropy T*S    EENTRO =        -0.06872004
  eigenvalues    EBANDS =    -40496.35967700
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09847192 eV

  energy without entropy =    -2609.02975188  energy(sigma->0) =    -2609.06411190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0338: real time    1.0403
    SETDIJ:  cpu time    0.0650: real time    0.0661
    TRIAL :  cpu time  496.5745: real time  502.9506
    CORREC:  cpu time  114.6206: real time  120.2155
    CHARGE:  cpu time   14.9997: real time   15.0216
    --------------------------------------------
      LOOP:  cpu time  627.3126: real time  639.3493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2519250E-02  (-0.1861069E-02)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9608962 magnetization     201.5125710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123288.66606325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.20379421
  PAW double counting   =    309774.44263756  -316182.50073197
  entropy T*S    EENTRO =        -0.06822242
  eigenvalues    EBANDS =    -40497.55642116
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10099117 eV

  energy without entropy =    -2609.03276875  energy(sigma->0) =    -2609.06687996


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0128: real time    1.0217
    SETDIJ:  cpu time    0.0650: real time    0.0660
    TRIAL :  cpu time  497.5964: real time  502.8813
    CORREC:  cpu time  110.3582: real time  120.3614
    CHARGE:  cpu time   15.0097: real time   15.0432
    --------------------------------------------
      LOOP:  cpu time  624.0571: real time  639.4277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1859867E-02  (-0.1034813E-02)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9612074 magnetization     201.5126640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123287.97611384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14727109
  PAW double counting   =    309772.52703562  -316180.56222909
  entropy T*S    EENTRO =        -0.06862727
  eigenvalues    EBANDS =    -40498.21510586
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10285104 eV

  energy without entropy =    -2609.03422377  energy(sigma->0) =    -2609.06853740


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0388: real time    1.0481
    SETDIJ:  cpu time    0.0650: real time    0.0662
    TRIAL :  cpu time  492.3412: real time  503.0453
    CORREC:  cpu time  114.3596: real time  120.1105
    CHARGE:  cpu time   15.1097: real time   15.1198
    --------------------------------------------
      LOOP:  cpu time  622.9473: real time  639.5347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1034422E-02  (-0.5741235E-03)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9629019 magnetization     201.5131014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123287.92619222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13033039
  PAW double counting   =    309772.42484193  -316180.53328547
  entropy T*S    EENTRO =        -0.06861710
  eigenvalues    EBANDS =    -40498.17546630
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10388546 eV

  energy without entropy =    -2609.03526836  energy(sigma->0) =    -2609.06957691


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0388: real time    1.0457
    SETDIJ:  cpu time    0.0670: real time    0.0667
    TRIAL :  cpu time  492.2782: real time  502.5446
    CORREC:  cpu time  109.9223: real time  119.9680
    CHARGE:  cpu time   15.1067: real time   15.1287
    --------------------------------------------
      LOOP:  cpu time  618.4170: real time  638.7993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5731920E-03  (-0.6159599E-03)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9659460 magnetization     201.5138256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123288.14887420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13756297
  PAW double counting   =    309772.48563772  -316180.64520762
  entropy T*S    EENTRO =        -0.06846510
  eigenvalues    EBANDS =    -40497.90947391
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10445865 eV

  energy without entropy =    -2609.03599356  energy(sigma->0) =    -2609.07022610


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0254
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  493.8709: real time  516.1582
    CORREC:  cpu time  146.6277: real time  159.4070
    CHARGE:  cpu time   24.9232: real time   25.4207
    --------------------------------------------
      LOOP:  cpu time  666.5087: real time  702.1242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6154336E-03  (-0.2155411E-03)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9667565 magnetization     201.5139863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123288.48827520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16444125
  PAW double counting   =    309772.29206654  -316180.48206918
  entropy T*S    EENTRO =        -0.06850892
  eigenvalues    EBANDS =    -40497.56728587
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10507409 eV

  energy without entropy =    -2609.03656516  energy(sigma->0) =    -2609.07081962


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time    1.2768: real time    1.5845
    SETDIJ:  cpu time    0.1240: real time    0.1238
    TRIAL :  cpu time  502.3416: real time  516.8093
    CORREC:  cpu time  114.5096: real time  120.1318
    CHARGE:  cpu time   15.0217: real time   15.0298
    --------------------------------------------
      LOOP:  cpu time  633.2997: real time  653.7862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2153121E-03  (-0.1536234E-03)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9671005 magnetization     201.5139613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123288.51925343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17454983
  PAW double counting   =    309771.95201047  -316180.12565020
  entropy T*S    EENTRO =        -0.06856615
  eigenvalues    EBANDS =    -40497.56295062
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10528940 eV

  energy without entropy =    -2609.03672325  energy(sigma->0) =    -2609.07100632


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0269
    SETDIJ:  cpu time    0.0670: real time    0.0664
    TRIAL :  cpu time  494.9488: real time  502.5082
    CORREC:  cpu time  114.5156: real time  120.2245
    CHARGE:  cpu time   15.1287: real time   15.1546
    --------------------------------------------
      LOOP:  cpu time  625.6899: real time  639.0326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1537596E-03  (-0.8319271E-04)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9670491 magnetization     201.5138151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123288.49562303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17856751
  PAW double counting   =    309771.69844351  -316179.85551158
  entropy T*S    EENTRO =        -0.06849831
  eigenvalues    EBANDS =    -40497.60726689
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10544316 eV

  energy without entropy =    -2609.03694484  energy(sigma->0) =    -2609.07119400


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time    1.0308: real time    1.0396
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  491.0144: real time  502.5125
    CORREC:  cpu time  118.6480: real time  119.9295
    EDDIAG:  cpu time   91.3471: real time   92.4556
    CHARGE:  cpu time   15.0817: real time   15.1237
    --------------------------------------------
      LOOP:  cpu time  717.2100: real time  731.2257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8316612E-04  (-0.3739774E-04)
 number of electron    2882.0000190 magnetization     318.0000063
 augmentation part      857.9668323 magnetization     201.5136413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.70003018
  Ewald energy   TEWEN  =   -170671.34576827
  -Hartree energ DENC   =   -123288.47976673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17578191
  PAW double counting   =    309771.68410312  -316179.83867238
  entropy T*S    EENTRO =        -0.06850377
  eigenvalues    EBANDS =    -40497.62298741
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10552632 eV

  energy without entropy =    -2609.03702255  energy(sigma->0) =    -2609.07127444


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.5976


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6793       2 -43.6620       3 -43.6755       4 -43.6609       5 -43.6947
       6 -43.7485       7 -43.6903       8 -43.7492       9 -45.9916      10 -46.0430
      11 -45.9972      12 -46.0456      13 -45.9380      14 -45.9210      15 -45.9414
      16 -45.9225      17 -46.0815      18 -45.8496      19 -46.0796      20 -45.8476
      21 -45.8531      22 -45.8277      23 -45.8513      24 -45.8249      25 -45.9043
      26 -45.8557      27 -45.9066      28 -45.8577      29 -46.0365      30 -45.8646
      31 -46.0421      32 -45.8675      33 -45.8894      34 -45.6660      35 -45.8946
      36 -45.6677      37 -45.6672      38 -45.6304      39 -45.6710      40 -45.6311
      41 -45.5747      42 -45.5300      43 -45.5733      44 -45.5289      45 -45.7145
      46 -45.5642      47 -45.7138      48 -45.5624      49 -45.6155      50 -45.6216
      51 -45.6178      52 -45.6230      53 -45.6655      54 -45.6391      55 -45.6693
      56 -45.6415      57 -45.6735      58 -45.6171      59 -45.6718      60 -45.6172
      61 -45.5746      62 -45.5882      63 -45.5707      64 -45.5875      65 -82.4186
      66 -82.3889      67 -82.4163      68 -82.3920      69 -82.4245      70 -82.4689
      71 -82.4237      72 -82.4620      73 -82.3948      74 -82.4754      75 -82.3936
      76 -82.4856      77 -82.3511      78 -82.3509      79 -82.3509      80 -82.3504
      81 -82.4717      82 -82.3978      83 -82.4631      84 -82.3965      85 -82.3703
      86 -82.3542      87 -82.3674      88 -82.3534      89 -82.3891      90 -82.3978
      91 -82.4067      92 -82.4003      93 -82.3730      94 -82.3607      95 -82.3759
      96 -82.3615      97 -82.3935      98 -82.3578      99 -82.4035     100 -82.3557
     101 -82.3032     102 -82.3320     103 -82.3118     104 -82.3381     105 -82.3908
     106 -82.3617     107 -82.3920     108 -82.3655     109 -82.3160     110 -82.3503
     111 -82.3229     112 -82.3528     113 -82.3877     114 -82.3004     115 -82.3780
     116 -82.3086     117 -82.3572     118 -82.3115     119 -82.3528     120 -82.3020
     121 -82.3780     122 -82.3499     123 -82.3686     124 -82.3497     125 -82.2471
     126 -82.3576     127 -82.2279     128 -82.3523     129 -76.4679     130 -76.3807
     131 -76.4724     132 -76.3820     133 -76.3513     134 -76.3462     135 -76.3544
     136 -76.3477     137 -76.4240     138 -76.4139     139 -76.4236     140 -76.4143
     141 -76.5100     142 -76.5164     143 -76.5106     144 -76.5178     145 -76.3814
     146 -76.3813     147 -76.3611     148 -76.3493     149 -76.3615     150 -76.3493
     151 -76.4420     152 -76.3843     153 -76.4447     154 -76.3865     155 -76.3902
     156 -76.3603     157 -76.3917     158 -76.3620     159 -71.2501     160 -71.2569
     161 -71.2480     162 -71.2563     163 -71.2873     164 -71.4283     165 -71.2865
     166 -71.4290     167 -71.2920     168 -71.1990     169 -71.2927     170 -71.1997
     171 -71.2644     172 -71.2019     173 -71.2643     174 -71.2019     175 -72.3803
     176 -72.3901     177 -72.3826     178 -72.3878     179 -72.4548     180 -72.3793
     181 -72.4520     182 -72.3779     183 -72.4544     184 -72.3287     185 -72.4576
     186 -72.3292     187 -72.3052     188 -72.2917     189 -72.3058     190 -72.2922
     191 -72.3807     192 -72.4364     193 -72.3781     194 -72.4403     195 -72.3419
     196 -72.3432     197 -72.3406     198 -72.3412     199 -72.3585     200 -72.3564
     201 -72.3592     202 -72.3583     203 -72.3563     204 -72.4551     205 -72.3572
     206 -72.4554     207 -72.4219     208 -72.3141     209 -72.4197     210 -72.3145
     211 -72.2784     212 -72.2588     213 -72.2775     214 -72.2584     215 -73.0458
     216 -72.2873     217 -73.0509     218 -72.2887     219 -72.2705     220 -72.2563
     221 -72.2709     222 -72.2567     223 -72.2832     224 -72.2638     225 -72.2847
     226 -72.2648     227 -72.3875     228 -72.3279     229 -72.3909     230 -72.3289
     231 -72.3188     232 -72.3023     233 -72.3180     234 -72.3016     235 -73.0769
     236 -72.3393     237 -73.0756     238 -72.3387     239 -72.3844     240 -72.3454
     241 -72.3880     242 -72.3456     243 -72.3298     244 -72.3467     245 -72.3353
     246 -72.3489     247 -72.4056     248 -72.3101     249 -72.4084     250 -72.3110
     251 -72.3023     252 -72.2884     253 -72.3046     254 -72.2894     255 -72.4114
     256 -72.3692     257 -72.4095     258 -72.3679     259 -72.3982     260 -72.3692
     261 -72.3932     262 -72.3675     263 -72.3806     264 -72.3316     265 -72.3768
     266 -72.3319     267 -72.3127     268 -72.3005     269 -72.3100     270 -72.2991
     271 -72.4308     272 -72.3387     273 -72.4351     274 -72.3405     275 -72.2949
     276 -72.2808     277 -72.2971     278 -72.2821     279 -72.4006     280 -72.3783
     281 -72.3972     282 -72.3781     283 -72.4844     284 -72.4214     285 -72.4796
     286 -72.4198     287 -72.3506     288 -72.3281     289 -72.3531     290 -72.3289
     291 -72.4175     292 -72.3596     293 -72.4239     294 -72.3619     295 -72.4669
     296 -72.3345     297 -72.4645     298 -72.3330     299 -72.3008     300 -72.2824
     301 -72.2988     302 -72.2813     303 -72.4093     304 -72.3362     305 -72.4112
     306 -72.3386     307 -72.3678     308 -72.3211     309 -72.3697     310 -72.3227
     311 -72.4134     312 -72.4006     313 -72.4085     314 -72.4022     315 -72.3762
     316 -72.4009     317 -72.3730     318 -72.3980     319 -72.4151     320 -72.3572
     321 -72.4163     322 -72.3538     323 -72.3521     324 -72.3340     325 -72.3487
     326 -72.3323     327 -72.3094     328 -72.3162     329 -72.3126     330 -72.3172
     331 -72.2490     332 -72.2770     333 -72.2521     334 -72.2784     335 -73.0935
     336 -72.3188     337 -73.0969     338 -72.3176     339 -72.2819     340 -72.2800
     341 -72.2817     342 -72.2795     343 -72.3997     344 -72.3844     345 -72.3979
     346 -72.3851     347 -72.4312     348 -72.5338     349 -72.4298     350 -72.5341
     351 -72.2995     352 -72.4136     353 -72.3015     354 -72.4161     355 -72.2408
     356 -72.2366     357 -72.2410     358 -72.2367     359 -72.2882     360 -72.2915
     361 -72.2894     362 -72.2920     363 -73.0548     364 -72.3057     365 -73.0555
     366 -72.3057     367 -79.0431     368 -79.0455
 
 
 
 E-fermi :   2.8569     XC(G=0):  -8.9779     alpha+bet : -9.3143


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0497      1.00000
      2     -55.0472      1.00000
      3     -54.2011      1.00000
      4     -54.1952      1.00000
      5     -54.1909      1.00000
      6     -54.1885      1.00000
      7     -54.1762      1.00000
      8     -54.1679      1.00000
      9     -54.1663      1.00000
     10     -54.1595      1.00000
     11     -54.1564      1.00000
     12     -54.1563      1.00000
     13     -54.1556      1.00000
     14     -54.1540      1.00000
     15     -54.1516      1.00000
     16     -54.1509      1.00000
     17     -54.1460      1.00000
     18     -54.1379      1.00000
     19     -54.1366      1.00000
     20     -54.1341      1.00000
     21     -54.1339      1.00000
     22     -54.1328      1.00000
     23     -54.1313      1.00000
     24     -54.1313      1.00000
     25     -54.1287      1.00000
     26     -54.1286      1.00000
     27     -54.1248      1.00000
     28     -54.1242      1.00000
     29     -54.1239      1.00000
     30     -54.1216      1.00000
     31     -54.1208      1.00000
     32     -54.1204      1.00000
     33     -54.1174      1.00000
     34     -54.1150      1.00000
     35     -54.1146      1.00000
     36     -54.1138      1.00000
     37     -54.1136      1.00000
     38     -54.1123      1.00000
     39     -54.1122      1.00000
     40     -54.1116      1.00000
     41     -54.1112      1.00000
     42     -54.1110      1.00000
     43     -54.1104      1.00000
     44     -54.1085      1.00000
     45     -54.1056      1.00000
     46     -54.1043      1.00000
     47     -54.1019      1.00000
     48     -54.0989      1.00000
     49     -54.0976      1.00000
     50     -54.0963      1.00000
     51     -54.0962      1.00000
     52     -54.0958      1.00000
     53     -54.0955      1.00000
     54     -54.0952      1.00000
     55     -54.0944      1.00000
     56     -54.0940      1.00000
     57     -54.0935      1.00000
     58     -54.0933      1.00000
     59     -54.0932      1.00000
     60     -54.0925      1.00000
     61     -54.0925      1.00000
     62     -54.0914      1.00000
     63     -54.0903      1.00000
     64     -54.0896      1.00000
     65     -54.0881      1.00000
     66     -54.0867      1.00000
     67     -54.0859      1.00000
     68     -54.0857      1.00000
     69     -54.0855      1.00000
     70     -54.0850      1.00000
     71     -54.0837      1.00000
     72     -54.0836      1.00000
     73     -54.0824      1.00000
     74     -54.0823      1.00000
     75     -54.0822      1.00000
     76     -54.0820      1.00000
     77     -54.0786      1.00000
     78     -54.0773      1.00000
     79     -54.0770      1.00000
     80     -54.0764      1.00000
     81     -54.0763      1.00000
     82     -54.0758      1.00000
     83     -54.0751      1.00000
     84     -54.0742      1.00000
     85     -54.0741      1.00000
     86     -54.0739      1.00000
     87     -54.0735      1.00000
     88     -54.0734      1.00000
     89     -54.0726      1.00000
     90     -54.0716      1.00000
     91     -54.0710      1.00000
     92     -54.0703      1.00000
     93     -54.0702      1.00000
     94     -54.0693      1.00000
     95     -54.0670      1.00000
     96     -54.0651      1.00000
     97     -54.0633      1.00000
     98     -54.0631      1.00000
     99     -54.0631      1.00000
    100     -54.0622      1.00000
    101     -54.0620      1.00000
    102     -54.0618      1.00000
    103     -54.0610      1.00000
    104     -54.0598      1.00000
    105     -54.0596      1.00000
    106     -54.0593      1.00000
    107     -54.0584      1.00000
    108     -54.0548      1.00000
    109     -54.0538      1.00000
    110     -54.0537      1.00000
    111     -54.0532      1.00000
    112     -54.0526      1.00000
    113     -54.0519      1.00000
    114     -54.0510      1.00000
    115     -54.0507      1.00000
    116     -54.0505      1.00000
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   1676       7.0494      0.00000
   1677       7.0854      0.00000
   1678       7.1098      0.00000
   1679       7.1189      0.00000
   1680       7.1332      0.00000
   1681       7.1358      0.00000
   1682       7.1455      0.00000
   1683       7.1514      0.00000
   1684       7.1631      0.00000
   1685       7.1658      0.00000
   1686       7.1767      0.00000
   1687       7.1818      0.00000
   1688       7.1874      0.00000
   1689       7.1967      0.00000
   1690       7.2022      0.00000
   1691       7.2081      0.00000
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   1699       7.2532      0.00000
   1700       7.2570      0.00000
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   1707       7.4183      0.00000
   1708       7.4261      0.00000
   1709       7.4541      0.00000
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   1711       7.4675      0.00000
   1712       7.4896      0.00000
   1713       7.4918      0.00000
   1714       7.5066      0.00000
   1715       7.5105      0.00000
   1716       7.5202      0.00000
   1717       7.5227      0.00000
   1718       7.5316      0.00000
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   1720       7.5367      0.00000
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   1722       7.5535      0.00000
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   1725       7.5876      0.00000
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   1728       7.6092      0.00000
   1729       7.6178      0.00000
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   1733       7.6451      0.00000
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   1735       7.6710      0.00000
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   1737       7.6776      0.00000
   1738       7.6868      0.00000
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   1508       1.4874      1.00000
   1509       1.4877      1.00000
   1510       1.4898      1.00000
   1511       1.4911      1.00000
   1512       1.4959      1.00000
   1513       1.5022      1.00000
   1514       1.5050      1.00000
   1515       1.5109      1.00000
   1516       1.5153      1.00000
   1517       1.5160      1.00000
   1518       1.5221      1.00000
   1519       1.5245      1.00000
   1520       1.5288      1.00000
   1521       1.5335      1.00000
   1522       1.5361      1.00000
   1523       1.5368      1.00000
   1524       1.5446      1.00000
   1525       1.5492      1.00000
   1526       1.5550      1.00000
   1527       1.5635      1.00000
   1528       1.5653      1.00000
   1529       1.5688      1.00000
   1530       1.5732      1.00000
   1531       1.5759      1.00000
   1532       1.5785      1.00000
   1533       1.5864      1.00000
   1534       1.5878      1.00000
   1535       1.5919      1.00000
   1536       1.6021      1.00000
   1537       1.6089      1.00000
   1538       1.6109      1.00000
   1539       1.6144      1.00000
   1540       1.6165      1.00000
   1541       1.6281      1.00000
   1542       1.6334      1.00000
   1543       1.6391      1.00000
   1544       1.6457      1.00000
   1545       1.6463      1.00000
   1546       1.6512      1.00000
   1547       1.6612      1.00000
   1548       1.6644      1.00000
   1549       1.6798      1.00000
   1550       1.6823      1.00000
   1551       1.6882      1.00000
   1552       1.6923      1.00000
   1553       1.7336      1.00000
   1554       1.7399      1.00000
   1555       1.7467      1.00000
   1556       1.7561      1.00000
   1557       1.7754      1.00000
   1558       1.7821      1.00000
   1559       1.7851      1.00000
   1560       1.7942      1.00000
   1561       1.8123      1.00000
   1562       1.8225      1.00000
   1563       1.8316      1.00000
   1564       1.8448      1.00000
   1565       1.8484      1.00000
   1566       1.8612      1.00000
   1567       1.8642      1.00000
   1568       1.8806      1.00000
   1569       1.8939      1.00000
   1570       1.8966      1.00000
   1571       1.9027      1.00000
   1572       1.9047      1.00000
   1573       1.9167      1.00000
   1574       1.9230      1.00000
   1575       1.9244      1.00000
   1576       1.9285      1.00000
   1577       1.9625      1.00000
   1578       1.9681      1.00000
   1579       1.9751      1.00000
   1580       1.9812      1.00000
   1581       2.0043      1.00000
   1582       2.0073      1.00000
   1583       2.0101      1.00000
   1584       2.0222      1.00000
   1585       2.0847      1.00000
   1586       2.0970      1.00000
   1587       2.0988      1.00000
   1588       2.1100      1.00000
   1589       2.1209      1.00000
   1590       2.1403      1.00000
   1591       2.1501      1.00000
   1592       2.1623      1.00000
   1593       2.1738      1.00000
   1594       2.1772      1.00000
   1595       2.1826      1.00000
   1596       2.1873      1.00000
   1597       2.1897      1.00000
   1598       2.1917      1.00000
   1599       2.1933      1.00000
   1600       2.2015      1.00000
   1601       4.5033      0.00000
   1602       4.8587      0.00000
   1603       4.8644      0.00000
   1604       4.9156      0.00000
   1605       4.9284      0.00000
   1606       4.9309      0.00000
   1607       4.9674      0.00000
   1608       4.9720      0.00000
   1609       5.2764      0.00000
   1610       5.2951      0.00000
   1611       5.3251      0.00000
   1612       5.5791      0.00000
   1613       5.5934      0.00000
   1614       5.6118      0.00000
   1615       5.6173      0.00000
   1616       5.7760      0.00000
   1617       5.8084      0.00000
   1618       5.8221      0.00000
   1619       5.8679      0.00000
   1620       5.8757      0.00000
   1621       5.8906      0.00000
   1622       5.9292      0.00000
   1623       5.9338      0.00000
   1624       5.9646      0.00000
   1625       6.0094      0.00000
   1626       6.0181      0.00000
   1627       6.0383      0.00000
   1628       6.0867      0.00000
   1629       6.1515      0.00000
   1630       6.2792      0.00000
   1631       6.2975      0.00000
   1632       6.3130      0.00000
   1633       6.3468      0.00000
   1634       6.3547      0.00000
   1635       6.3689      0.00000
   1636       6.3988      0.00000
   1637       6.4086      0.00000
   1638       6.4317      0.00000
   1639       6.4556      0.00000
   1640       6.4678      0.00000
   1641       6.5236      0.00000
   1642       6.5604      0.00000
   1643       6.5769      0.00000
   1644       6.6503      0.00000
   1645       6.6599      0.00000
   1646       6.6649      0.00000
   1647       6.6750      0.00000
   1648       6.6759      0.00000
   1649       6.6990      0.00000
   1650       6.7065      0.00000
   1651       6.7125      0.00000
   1652       6.7299      0.00000
   1653       6.8070      0.00000
   1654       6.8223      0.00000
   1655       6.8296      0.00000
   1656       6.8477      0.00000
   1657       6.8492      0.00000
   1658       6.8638      0.00000
   1659       6.8772      0.00000
   1660       6.8866      0.00000
   1661       6.8941      0.00000
   1662       6.8990      0.00000
   1663       6.9066      0.00000
   1664       6.9345      0.00000
   1665       6.9375      0.00000
   1666       6.9397      0.00000
   1667       6.9449      0.00000
   1668       6.9554      0.00000
   1669       6.9602      0.00000
   1670       6.9720      0.00000
   1671       6.9797      0.00000
   1672       6.9878      0.00000
   1673       6.9906      0.00000
   1674       6.9981      0.00000
   1675       7.0206      0.00000
   1676       7.0473      0.00000
   1677       7.0901      0.00000
   1678       7.1032      0.00000
   1679       7.1166      0.00000
   1680       7.1269      0.00000
   1681       7.1384      0.00000
   1682       7.1438      0.00000
   1683       7.1534      0.00000
   1684       7.1541      0.00000
   1685       7.1683      0.00000
   1686       7.1731      0.00000
   1687       7.1790      0.00000
   1688       7.1817      0.00000
   1689       7.1865      0.00000
   1690       7.2023      0.00000
   1691       7.2070      0.00000
   1692       7.2180      0.00000
   1693       7.2224      0.00000
   1694       7.2310      0.00000
   1695       7.2317      0.00000
   1696       7.2405      0.00000
   1697       7.2444      0.00000
   1698       7.2508      0.00000
   1699       7.2536      0.00000
   1700       7.2630      0.00000
   1701       7.2676      0.00000
   1702       7.2693      0.00000
   1703       7.2729      0.00000
   1704       7.2790      0.00000
   1705       7.2793      0.00000
   1706       7.2909      0.00000
   1707       7.4329      0.00000
   1708       7.4401      0.00000
   1709       7.4436      0.00000
   1710       7.4560      0.00000
   1711       7.4821      0.00000
   1712       7.4840      0.00000
   1713       7.4897      0.00000
   1714       7.4956      0.00000
   1715       7.5072      0.00000
   1716       7.5149      0.00000
   1717       7.5236      0.00000
   1718       7.5249      0.00000
   1719       7.5300      0.00000
   1720       7.5436      0.00000
   1721       7.5468      0.00000
   1722       7.5522      0.00000
   1723       7.5665      0.00000
   1724       7.5808      0.00000
   1725       7.5828      0.00000
   1726       7.5955      0.00000
   1727       7.5967      0.00000
   1728       7.6140      0.00000
   1729       7.6174      0.00000
   1730       7.6273      0.00000
   1731       7.6379      0.00000
   1732       7.6420      0.00000
   1733       7.6508      0.00000
   1734       7.6571      0.00000
   1735       7.6673      0.00000
   1736       7.6718      0.00000
   1737       7.6780      0.00000
   1738       7.6845      0.00000
   1739       7.6912      0.00000
   1740       7.6950      0.00000
   1741       7.7036      0.00000
   1742       7.7221      0.00000
   1743       7.7269      0.00000
   1744       7.7329      0.00000
   1745       7.7424      0.00000
   1746       7.7448      0.00000
   1747       7.7560      0.00000
   1748       7.7602      0.00000
   1749       7.7705      0.00000
   1750       7.7987      0.00000
   1751       7.8151      0.00000
   1752       7.8214      0.00000
   1753       7.8377      0.00000
   1754       7.8790      0.00000
   1755       7.9286      0.00000
   1756       7.9417      0.00000
   1757       7.9636      0.00000
   1758       7.9705      0.00000
   1759       7.9982      0.00000
   1760       8.0033      0.00000
   1761       8.0238      0.00000
   1762       8.0309      0.00000
   1763       8.0383      0.00000
   1764       8.0432      0.00000
   1765       8.0573      0.00000
   1766       8.0679      0.00000
   1767       8.0742      0.00000
   1768       8.0816      0.00000
   1769       8.0979      0.00000
   1770       8.1034      0.00000
   1771       8.1122      0.00000
   1772       8.1217      0.00000
   1773       8.1328      0.00000
   1774       8.1399      0.00000
   1775       8.1491      0.00000
   1776       8.1581      0.00000
   1777       8.1626      0.00000
   1778       8.1683      0.00000
   1779       8.1757      0.00000
   1780       8.1879      0.00000
   1781       8.1931      0.00000
   1782       8.1999      0.00000
   1783       8.2073      0.00000
   1784       8.2124      0.00000
   1785       8.2223      0.00000
   1786       8.2347      0.00000
   1787       8.2383      0.00000
   1788       8.2466      0.00000
   1789       8.2542      0.00000
   1790       8.2581      0.00000
   1791       8.2681      0.00000
   1792       8.2732      0.00000
   1793       8.2794      0.00000
   1794       8.2913      0.00000
   1795       8.2983      0.00000
   1796       8.3101      0.00000
   1797       8.3174      0.00000
   1798       8.3227      0.00000
   1799       8.3280      0.00000
   1800       8.3417      0.00000
   1801       8.3471      0.00000
   1802       8.3564      0.00000
   1803       8.3622      0.00000
   1804       8.3742      0.00000
   1805       8.3793      0.00000
   1806       8.3846      0.00000
   1807       8.3903      0.00000
   1808       8.4018      0.00000
   1809       8.4082      0.00000
   1810       8.4198      0.00000
   1811       8.4270      0.00000
   1812       8.4338      0.00000
   1813       8.4394      0.00000
   1814       8.4518      0.00000
   1815       8.4684      0.00000
   1816       8.4872      0.00000
   1817       8.4980      0.00000
   1818       8.5130      0.00000
   1819       8.5236      0.00000
   1820       8.5287      0.00000
   1821       8.5539      0.00000
   1822       8.5650      0.00000
   1823       8.5690      0.00000
   1824       8.5908      0.00000
   1825       8.6032      0.00000
   1826       8.6117      0.00000
   1827       8.6202      0.00000
   1828       8.6280      0.00000
   1829       8.6389      0.00000
   1830       8.6477      0.00000
   1831       8.6625      0.00000
   1832       8.6733      0.00000
   1833       8.6802      0.00000
   1834       8.6856      0.00000
   1835       8.7045      0.00000
   1836       8.7166      0.00000
   1837       8.7214      0.00000
   1838       8.7284      0.00000
   1839       8.7328      0.00000
   1840       8.7507      0.00000
   1841       8.7588      0.00000
   1842       8.7637      0.00000
   1843       8.7809      0.00000
   1844       8.7861      0.00000
   1845       8.7982      0.00000
   1846       8.8115      0.00000
   1847       8.8272      0.00000
   1848       8.8324      0.00000
   1849       8.8448      0.00000
   1850       8.8504      0.00000
   1851       8.8664      0.00000
   1852       8.8818      0.00000
   1853       8.8946      0.00000
   1854       8.9027      0.00000
   1855       8.9119      0.00000
   1856       8.9240      0.00000
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   1859       8.9488      0.00000
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   1870       9.0616      0.00000
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   1873       9.0891      0.00000
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   1886       9.2279      0.00000
   1887       9.2431      0.00000
   1888       9.2605      0.00000
   1889       9.2743      0.00000
   1890       9.2855      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0497      1.00000
      2     -55.0472      1.00000
      3     -54.2011      1.00000
      4     -54.1952      1.00000
      5     -54.1909      1.00000
      6     -54.1885      1.00000
      7     -54.1762      1.00000
      8     -54.1679      1.00000
      9     -54.1663      1.00000
     10     -54.1595      1.00000
     11     -54.1564      1.00000
     12     -54.1563      1.00000
     13     -54.1556      1.00000
     14     -54.1540      1.00000
     15     -54.1516      1.00000
     16     -54.1509      1.00000
     17     -54.1460      1.00000
     18     -54.1379      1.00000
     19     -54.1366      1.00000
     20     -54.1341      1.00000
     21     -54.1339      1.00000
     22     -54.1327      1.00000
     23     -54.1313      1.00000
     24     -54.1313      1.00000
     25     -54.1287      1.00000
     26     -54.1285      1.00000
     27     -54.1248      1.00000
     28     -54.1242      1.00000
     29     -54.1239      1.00000
     30     -54.1216      1.00000
     31     -54.1208      1.00000
     32     -54.1204      1.00000
     33     -54.1174      1.00000
     34     -54.1150      1.00000
     35     -54.1146      1.00000
     36     -54.1138      1.00000
     37     -54.1136      1.00000
     38     -54.1123      1.00000
     39     -54.1122      1.00000
     40     -54.1116      1.00000
     41     -54.1112      1.00000
     42     -54.1110      1.00000
     43     -54.1104      1.00000
     44     -54.1085      1.00000
     45     -54.1056      1.00000
     46     -54.1043      1.00000
     47     -54.1019      1.00000
     48     -54.0989      1.00000
     49     -54.0976      1.00000
     50     -54.0963      1.00000
     51     -54.0962      1.00000
     52     -54.0958      1.00000
     53     -54.0955      1.00000
     54     -54.0952      1.00000
     55     -54.0944      1.00000
     56     -54.0940      1.00000
     57     -54.0935      1.00000
     58     -54.0933      1.00000
     59     -54.0932      1.00000
     60     -54.0925      1.00000
     61     -54.0925      1.00000
     62     -54.0914      1.00000
     63     -54.0903      1.00000
     64     -54.0896      1.00000
     65     -54.0881      1.00000
     66     -54.0867      1.00000
     67     -54.0859      1.00000
     68     -54.0857      1.00000
     69     -54.0855      1.00000
     70     -54.0850      1.00000
     71     -54.0837      1.00000
     72     -54.0836      1.00000
     73     -54.0824      1.00000
     74     -54.0823      1.00000
     75     -54.0822      1.00000
     76     -54.0820      1.00000
     77     -54.0786      1.00000
     78     -54.0773      1.00000
     79     -54.0770      1.00000
     80     -54.0764      1.00000
     81     -54.0763      1.00000
     82     -54.0758      1.00000
     83     -54.0751      1.00000
     84     -54.0742      1.00000
     85     -54.0740      1.00000
     86     -54.0739      1.00000
     87     -54.0735      1.00000
     88     -54.0734      1.00000
     89     -54.0726      1.00000
     90     -54.0716      1.00000
     91     -54.0710      1.00000
     92     -54.0703      1.00000
     93     -54.0702      1.00000
     94     -54.0693      1.00000
     95     -54.0670      1.00000
     96     -54.0651      1.00000
     97     -54.0633      1.00000
     98     -54.0631      1.00000
     99     -54.0631      1.00000
    100     -54.0622      1.00000
    101     -54.0620      1.00000
    102     -54.0618      1.00000
    103     -54.0610      1.00000
    104     -54.0598      1.00000
    105     -54.0596      1.00000
    106     -54.0593      1.00000
    107     -54.0584      1.00000
    108     -54.0548      1.00000
    109     -54.0538      1.00000
    110     -54.0537      1.00000
    111     -54.0532      1.00000
    112     -54.0526      1.00000
    113     -54.0519      1.00000
    114     -54.0510      1.00000
    115     -54.0507      1.00000
    116     -54.0505      1.00000
    117     -54.0499      1.00000
    118     -54.0493      1.00000
    119     -54.0476      1.00000
    120     -54.0469      1.00000
    121     -54.0466      1.00000
    122     -54.0458      1.00000
    123     -54.0453      1.00000
    124     -54.0450      1.00000
    125     -54.0447      1.00000
    126     -54.0445      1.00000
    127     -54.0437      1.00000
    128     -54.0432      1.00000
    129     -54.0431      1.00000
    130     -54.0413      1.00000
    131     -54.0411      1.00000
    132     -54.0404      1.00000
    133     -54.0398      1.00000
    134     -54.0386      1.00000
    135     -54.0379      1.00000
    136     -54.0378      1.00000
    137     -54.0364      1.00000
    138     -54.0351      1.00000
    139     -54.0347      1.00000
    140     -54.0335      1.00000
    141     -54.0328      1.00000
    142     -54.0289      1.00000
    143     -54.0286      1.00000
    144     -54.0285      1.00000
    145     -54.0274      1.00000
    146     -54.0273      1.00000
    147     -54.0270      1.00000
    148     -54.0265      1.00000
    149     -54.0245      1.00000
    150     -54.0229      1.00000
    151     -54.0221      1.00000
    152     -54.0207      1.00000
    153     -54.0200      1.00000
    154     -54.0178      1.00000
    155     -54.0173      1.00000
    156     -54.0173      1.00000
    157     -54.0141      1.00000
    158     -54.0130      1.00000
    159     -54.0108      1.00000
    160     -54.0104      1.00000
    161     -54.0100      1.00000
    162     -54.0094      1.00000
    163     -54.0052      1.00000
    164     -54.0039      1.00000
    165     -54.0031      1.00000
    166     -54.0026      1.00000
    167     -53.9999      1.00000
    168     -53.9984      1.00000
    169     -53.9911      1.00000
    170     -53.9904      1.00000
    171     -53.9898      1.00000
    172     -53.9895      1.00000
    173     -53.9892      1.00000
    174     -53.9879      1.00000
    175     -53.9876      1.00000
    176     -53.9869      1.00000
    177     -53.9847      1.00000
    178     -53.9835      1.00000
    179     -53.9816      1.00000
    180     -53.9809      1.00000
    181     -53.9800      1.00000
    182     -53.9757      1.00000
    183     -53.9754      1.00000
    184     -53.9749      1.00000
    185     -53.9725      1.00000
    186     -53.9674      1.00000
    187     -53.9637      1.00000
    188     -53.9637      1.00000
    189     -53.9570      1.00000
    190     -53.9543      1.00000
    191     -53.9316      1.00000
    192     -53.9124      1.00000
    193     -53.8425      1.00000
    194     -53.8231      1.00000
    195     -38.6901      1.00000
    196     -38.6894      1.00000
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   1339       0.3524      1.00000
   1340       0.3542      1.00000
   1341       0.3614      1.00000
   1342       0.3631      1.00000
   1343       0.3652      1.00000
   1344       0.3678      1.00000
   1345       0.3776      1.00000
   1346       0.3809      1.00000
   1347       0.3851      1.00000
   1348       0.3914      1.00000
   1349       0.3962      1.00000
   1350       0.3982      1.00000
   1351       0.4137      1.00000
   1352       0.4187      1.00000
   1353       0.4255      1.00000
   1354       0.4280      1.00000
   1355       0.4330      1.00000
   1356       0.4368      1.00000
   1357       0.4403      1.00000
   1358       0.4520      1.00000
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   1360       0.4620      1.00000
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   1370       0.5278      1.00000
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   1372       0.5383      1.00000
   1373       0.5468      1.00000
   1374       0.5473      1.00000
   1375       0.5706      1.00000
   1376       0.5733      1.00000
   1377       0.5768      1.00000
   1378       0.5849      1.00000
   1379       0.5886      1.00000
   1380       0.5917      1.00000
   1381       0.6112      1.00000
   1382       0.6126      1.00000
   1383       0.6274      1.00000
   1384       0.6300      1.00000
   1385       0.6357      1.00000
   1386       0.6372      1.00000
   1387       0.6445      1.00000
   1388       0.6503      1.00000
   1389       0.6544      1.00000
   1390       0.6548      1.00000
   1391       0.6617      1.00000
   1392       0.6629      1.00000
   1393       0.6703      1.00000
   1394       0.6727      1.00000
   1395       0.6762      1.00000
   1396       0.6834      1.00000
   1397       0.6936      1.00000
   1398       0.6978      1.00000
   1399       0.7111      1.00000
   1400       0.7212      1.00000
   1401       0.7261      1.00000
   1402       0.7317      1.00000
   1403       0.7454      1.00000
   1404       0.7478      1.00000
   1405       0.7595      1.00000
   1406       0.7613      1.00000
   1407       0.7691      1.00000
   1408       0.7843      1.00000
   1409       0.7859      1.00000
   1410       0.8074      1.00000
   1411       0.8111      1.00000
   1412       0.8267      1.00000
   1413       0.8374      1.00000
   1414       0.8499      1.00000
   1415       0.8513      1.00000
   1416       0.8598      1.00000
   1417       0.8700      1.00000
   1418       0.8718      1.00000
   1419       0.8866      1.00000
   1420       0.8960      1.00000
   1421       0.8997      1.00000
   1422       0.9136      1.00000
   1423       0.9147      1.00000
   1424       0.9218      1.00000
   1425       0.9272      1.00000
   1426       0.9353      1.00000
   1427       0.9382      1.00000
   1428       0.9449      1.00000
   1429       0.9519      1.00000
   1430       0.9564      1.00000
   1431       0.9646      1.00000
   1432       0.9693      1.00000
   1433       0.9730      1.00000
   1434       0.9750      1.00000
   1435       0.9990      1.00000
   1436       0.9997      1.00000
   1437       1.0154      1.00000
   1438       1.0286      1.00000
   1439       1.0315      1.00000
   1440       1.0364      1.00000
   1441       1.0532      1.00000
   1442       1.0578      1.00000
   1443       1.0633      1.00000
   1444       1.0770      1.00000
   1445       1.0810      1.00000
   1446       1.0914      1.00000
   1447       1.1019      1.00000
   1448       1.1154      1.00000
   1449       1.1167      1.00000
   1450       1.1276      1.00000
   1451       1.1325      1.00000
   1452       1.1467      1.00000
   1453       1.1720      1.00000
   1454       1.1849      1.00000
   1455       1.1955      1.00000
   1456       1.2016      1.00000
   1457       1.2043      1.00000
   1458       1.2154      1.00000
   1459       1.2242      1.00000
   1460       1.2320      1.00000
   1461       1.2362      1.00000
   1462       1.2401      1.00000
   1463       1.2495      1.00000
   1464       1.2549      1.00000
   1465       1.2658      1.00000
   1466       1.2736      1.00000
   1467       1.2798      1.00000
   1468       1.2899      1.00000
   1469       1.2952      1.00000
   1470       1.3034      1.00000
   1471       1.3050      1.00000
   1472       1.3153      1.00000
   1473       1.3177      1.00000
   1474       1.3196      1.00000
   1475       1.3283      1.00000
   1476       1.3338      1.00000
   1477       1.3358      1.00000
   1478       1.3369      1.00000
   1479       1.3471      1.00000
   1480       1.3597      1.00000
   1481       1.3604      1.00000
   1482       1.3656      1.00000
   1483       1.3700      1.00000
   1484       1.3760      1.00000
   1485       1.3771      1.00000
   1486       1.3873      1.00000
   1487       1.3898      1.00000
   1488       1.3908      1.00000
   1489       1.3991      1.00000
   1490       1.4068      1.00000
   1491       1.4084      1.00000
   1492       1.4168      1.00000
   1493       1.4181      1.00000
   1494       1.4246      1.00000
   1495       1.4264      1.00000
   1496       1.4302      1.00000
   1497       1.4356      1.00000
   1498       1.4418      1.00000
   1499       1.4459      1.00000
   1500       1.4475      1.00000
   1501       1.4514      1.00000
   1502       1.4600      1.00000
   1503       1.4608      1.00000
   1504       1.4638      1.00000
   1505       1.4660      1.00000
   1506       1.4733      1.00000
   1507       1.4749      1.00000
   1508       1.4788      1.00000
   1509       1.4798      1.00000
   1510       1.4877      1.00000
   1511       1.4895      1.00000
   1512       1.4998      1.00000
   1513       1.5016      1.00000
   1514       1.5079      1.00000
   1515       1.5114      1.00000
   1516       1.5153      1.00000
   1517       1.5170      1.00000
   1518       1.5193      1.00000
   1519       1.5289      1.00000
   1520       1.5310      1.00000
   1521       1.5320      1.00000
   1522       1.5334      1.00000
   1523       1.5403      1.00000
   1524       1.5414      1.00000
   1525       1.5444      1.00000
   1526       1.5548      1.00000
   1527       1.5620      1.00000
   1528       1.5661      1.00000
   1529       1.5672      1.00000
   1530       1.5725      1.00000
   1531       1.5790      1.00000
   1532       1.5812      1.00000
   1533       1.5869      1.00000
   1534       1.5895      1.00000
   1535       1.5977      1.00000
   1536       1.5986      1.00000
   1537       1.6074      1.00000
   1538       1.6086      1.00000
   1539       1.6179      1.00000
   1540       1.6196      1.00000
   1541       1.6261      1.00000
   1542       1.6332      1.00000
   1543       1.6342      1.00000
   1544       1.6432      1.00000
   1545       1.6529      1.00000
   1546       1.6566      1.00000
   1547       1.6583      1.00000
   1548       1.6658      1.00000
   1549       1.6797      1.00000
   1550       1.6832      1.00000
   1551       1.6877      1.00000
   1552       1.6920      1.00000
   1553       1.7302      1.00000
   1554       1.7358      1.00000
   1555       1.7458      1.00000
   1556       1.7570      1.00000
   1557       1.7757      1.00000
   1558       1.7831      1.00000
   1559       1.7844      1.00000
   1560       1.7939      1.00000
   1561       1.8112      1.00000
   1562       1.8211      1.00000
   1563       1.8347      1.00000
   1564       1.8471      1.00000
   1565       1.8555      1.00000
   1566       1.8616      1.00000
   1567       1.8651      1.00000
   1568       1.8750      1.00000
   1569       1.8859      1.00000
   1570       1.8903      1.00000
   1571       1.9015      1.00000
   1572       1.9081      1.00000
   1573       1.9188      1.00000
   1574       1.9215      1.00000
   1575       1.9280      1.00000
   1576       1.9368      1.00000
   1577       1.9631      1.00000
   1578       1.9688      1.00000
   1579       1.9736      1.00000
   1580       1.9825      1.00000
   1581       1.9979      1.00000
   1582       2.0094      1.00000
   1583       2.0131      1.00000
   1584       2.0171      1.00000
   1585       2.0789      1.00000
   1586       2.0961      1.00000
   1587       2.1040      1.00000
   1588       2.1122      1.00000
   1589       2.1308      1.00000
   1590       2.1409      1.00000
   1591       2.1439      1.00000
   1592       2.1575      1.00000
   1593       2.1719      1.00000
   1594       2.1800      1.00000
   1595       2.1814      1.00000
   1596       2.1869      1.00000
   1597       2.1888      1.00000
   1598       2.1944      1.00000
   1599       2.1964      1.00000
   1600       2.1986      1.00000
   1601       4.5026      0.00000
   1602       4.8561      0.00000
   1603       4.8661      0.00000
   1604       4.9182      0.00000
   1605       4.9195      0.00000
   1606       4.9428      0.00000
   1607       4.9656      0.00000
   1608       4.9718      0.00000
   1609       5.2826      0.00000
   1610       5.2883      0.00000
   1611       5.3281      0.00000
   1612       5.5690      0.00000
   1613       5.5915      0.00000
   1614       5.6128      0.00000
   1615       5.6171      0.00000
   1616       5.7673      0.00000
   1617       5.8084      0.00000
   1618       5.8395      0.00000
   1619       5.8579      0.00000
   1620       5.8796      0.00000
   1621       5.8876      0.00000
   1622       5.9137      0.00000
   1623       5.9309      0.00000
   1624       5.9652      0.00000
   1625       6.0340      0.00000
   1626       6.0360      0.00000
   1627       6.0553      0.00000
   1628       6.0802      0.00000
   1629       6.1565      0.00000
   1630       6.2656      0.00000
   1631       6.3047      0.00000
   1632       6.3184      0.00000
   1633       6.3509      0.00000
   1634       6.3620      0.00000
   1635       6.3734      0.00000
   1636       6.3759      0.00000
   1637       6.4066      0.00000
   1638       6.4273      0.00000
   1639       6.4427      0.00000
   1640       6.4556      0.00000
   1641       6.5400      0.00000
   1642       6.5455      0.00000
   1643       6.5931      0.00000
   1644       6.6408      0.00000
   1645       6.6565      0.00000
   1646       6.6637      0.00000
   1647       6.6713      0.00000
   1648       6.6872      0.00000
   1649       6.6887      0.00000
   1650       6.7115      0.00000
   1651       6.7127      0.00000
   1652       6.7412      0.00000
   1653       6.8215      0.00000
   1654       6.8259      0.00000
   1655       6.8305      0.00000
   1656       6.8452      0.00000
   1657       6.8497      0.00000
   1658       6.8619      0.00000
   1659       6.8722      0.00000
   1660       6.8781      0.00000
   1661       6.8844      0.00000
   1662       6.8951      0.00000
   1663       6.9024      0.00000
   1664       6.9261      0.00000
   1665       6.9366      0.00000
   1666       6.9463      0.00000
   1667       6.9484      0.00000
   1668       6.9581      0.00000
   1669       6.9703      0.00000
   1670       6.9740      0.00000
   1671       6.9787      0.00000
   1672       6.9800      0.00000
   1673       6.9923      0.00000
   1674       6.9965      0.00000
   1675       7.0199      0.00000
   1676       7.0536      0.00000
   1677       7.0854      0.00000
   1678       7.0889      0.00000
   1679       7.1305      0.00000
   1680       7.1312      0.00000
   1681       7.1386      0.00000
   1682       7.1489      0.00000
   1683       7.1564      0.00000
   1684       7.1610      0.00000
   1685       7.1676      0.00000
   1686       7.1687      0.00000
   1687       7.1761      0.00000
   1688       7.1927      0.00000
   1689       7.1934      0.00000
   1690       7.2048      0.00000
   1691       7.2082      0.00000
   1692       7.2171      0.00000
   1693       7.2213      0.00000
   1694       7.2248      0.00000
   1695       7.2313      0.00000
   1696       7.2401      0.00000
   1697       7.2436      0.00000
   1698       7.2504      0.00000
   1699       7.2521      0.00000
   1700       7.2581      0.00000
   1701       7.2633      0.00000
   1702       7.2683      0.00000
   1703       7.2727      0.00000
   1704       7.2810      0.00000
   1705       7.2830      0.00000
   1706       7.2968      0.00000
   1707       7.4145      0.00000
   1708       7.4187      0.00000
   1709       7.4421      0.00000
   1710       7.4549      0.00000
   1711       7.4731      0.00000
   1712       7.4925      0.00000
   1713       7.4973      0.00000
   1714       7.4996      0.00000
   1715       7.5073      0.00000
   1716       7.5092      0.00000
   1717       7.5237      0.00000
   1718       7.5325      0.00000
   1719       7.5368      0.00000
   1720       7.5424      0.00000
   1721       7.5485      0.00000
   1722       7.5507      0.00000
   1723       7.5643      0.00000
   1724       7.5871      0.00000
   1725       7.5892      0.00000
   1726       7.5987      0.00000
   1727       7.6064      0.00000
   1728       7.6104      0.00000
   1729       7.6285      0.00000
   1730       7.6302      0.00000
   1731       7.6353      0.00000
   1732       7.6483      0.00000
   1733       7.6525      0.00000
   1734       7.6543      0.00000
   1735       7.6701      0.00000
   1736       7.6739      0.00000
   1737       7.6772      0.00000
   1738       7.6843      0.00000
   1739       7.6935      0.00000
   1740       7.6973      0.00000
   1741       7.7080      0.00000
   1742       7.7146      0.00000
   1743       7.7248      0.00000
   1744       7.7303      0.00000
   1745       7.7368      0.00000
   1746       7.7436      0.00000
   1747       7.7458      0.00000
   1748       7.7577      0.00000
   1749       7.7788      0.00000
   1750       7.7978      0.00000
   1751       7.8029      0.00000
   1752       7.8153      0.00000
   1753       7.8234      0.00000
   1754       7.8904      0.00000
   1755       7.9393      0.00000
   1756       7.9435      0.00000
   1757       7.9754      0.00000
   1758       7.9854      0.00000
   1759       7.9949      0.00000
   1760       8.0003      0.00000
   1761       8.0168      0.00000
   1762       8.0273      0.00000
   1763       8.0293      0.00000
   1764       8.0472      0.00000
   1765       8.0545      0.00000
   1766       8.0658      0.00000
   1767       8.0724      0.00000
   1768       8.0884      0.00000
   1769       8.1000      0.00000
   1770       8.1092      0.00000
   1771       8.1145      0.00000
   1772       8.1218      0.00000
   1773       8.1270      0.00000
   1774       8.1412      0.00000
   1775       8.1506      0.00000
   1776       8.1618      0.00000
   1777       8.1677      0.00000
   1778       8.1742      0.00000
   1779       8.1787      0.00000
   1780       8.1820      0.00000
   1781       8.1893      0.00000
   1782       8.1989      0.00000
   1783       8.2054      0.00000
   1784       8.2129      0.00000
   1785       8.2212      0.00000
   1786       8.2254      0.00000
   1787       8.2307      0.00000
   1788       8.2440      0.00000
   1789       8.2519      0.00000
   1790       8.2552      0.00000
   1791       8.2666      0.00000
   1792       8.2709      0.00000
   1793       8.2736      0.00000
   1794       8.2883      0.00000
   1795       8.2931      0.00000
   1796       8.3065      0.00000
   1797       8.3105      0.00000
   1798       8.3188      0.00000
   1799       8.3262      0.00000
   1800       8.3351      0.00000
   1801       8.3425      0.00000
   1802       8.3524      0.00000
   1803       8.3566      0.00000
   1804       8.3683      0.00000
   1805       8.3758      0.00000
   1806       8.3911      0.00000
   1807       8.3939      0.00000
   1808       8.4057      0.00000
   1809       8.4152      0.00000
   1810       8.4222      0.00000
   1811       8.4380      0.00000
   1812       8.4441      0.00000
   1813       8.4529      0.00000
   1814       8.4652      0.00000
   1815       8.4808      0.00000
   1816       8.4890      0.00000
   1817       8.5074      0.00000
   1818       8.5141      0.00000
   1819       8.5256      0.00000
   1820       8.5405      0.00000
   1821       8.5556      0.00000
   1822       8.5685      0.00000
   1823       8.5791      0.00000
   1824       8.5955      0.00000
   1825       8.6074      0.00000
   1826       8.6155      0.00000
   1827       8.6300      0.00000
   1828       8.6318      0.00000
   1829       8.6410      0.00000
   1830       8.6580      0.00000
   1831       8.6611      0.00000
   1832       8.6707      0.00000
   1833       8.6854      0.00000
   1834       8.6912      0.00000
   1835       8.7043      0.00000
   1836       8.7095      0.00000
   1837       8.7234      0.00000
   1838       8.7310      0.00000
   1839       8.7440      0.00000
   1840       8.7519      0.00000
   1841       8.7635      0.00000
   1842       8.7760      0.00000
   1843       8.7809      0.00000
   1844       8.7874      0.00000
   1845       8.8069      0.00000
   1846       8.8172      0.00000
   1847       8.8270      0.00000
   1848       8.8391      0.00000
   1849       8.8466      0.00000
   1850       8.8584      0.00000
   1851       8.8720      0.00000
   1852       8.8751      0.00000
   1853       8.8852      0.00000
   1854       8.8985      0.00000
   1855       8.9024      0.00000
   1856       8.9142      0.00000
   1857       8.9276      0.00000
   1858       8.9390      0.00000
   1859       8.9506      0.00000
   1860       8.9676      0.00000
   1861       8.9693      0.00000
   1862       8.9822      0.00000
   1863       8.9955      0.00000
   1864       9.0034      0.00000
   1865       9.0088      0.00000
   1866       9.0210      0.00000
   1867       9.0330      0.00000
   1868       9.0363      0.00000
   1869       9.0464      0.00000
   1870       9.0621      0.00000
   1871       9.0714      0.00000
   1872       9.0871      0.00000
   1873       9.0913      0.00000
   1874       9.1044      0.00000
   1875       9.1144      0.00000
   1876       9.1230      0.00000
   1877       9.1359      0.00000
   1878       9.1446      0.00000
   1879       9.1572      0.00000
   1880       9.1669      0.00000
   1881       9.1736      0.00000
   1882       9.1906      0.00000
   1883       9.1993      0.00000
   1884       9.2134      0.00000
   1885       9.2269      0.00000
   1886       9.2339      0.00000
   1887       9.2413      0.00000
   1888       9.2584      0.00000
   1889       9.2753      0.00000
   1890       9.3001      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9412      1.00000
      2     -54.9390      1.00000
      3     -49.7722      1.00000
      4     -49.7699      1.00000
      5     -49.7633      1.00000
      6     -49.7624      1.00000
      7     -49.7620      1.00000
      8     -49.7539      1.00000
      9     -49.7163      1.00000
     10     -49.7104      1.00000
     11     -49.7100      1.00000
     12     -49.7018      1.00000
     13     -49.7006      1.00000
     14     -49.6995      1.00000
     15     -49.6988      1.00000
     16     -49.6920      1.00000
     17     -49.6883      1.00000
     18     -49.6855      1.00000
     19     -49.6788      1.00000
     20     -49.6785      1.00000
     21     -49.6757      1.00000
     22     -49.6675      1.00000
     23     -49.6561      1.00000
     24     -49.6553      1.00000
     25     -49.6509      1.00000
     26     -49.6508      1.00000
     27     -49.6487      1.00000
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   1602       5.1996      0.00000
   1603       5.2170      0.00000
   1604       5.2375      0.00000
   1605       5.2414      0.00000
   1606       5.2825      0.00000
   1607       5.2941      0.00000
   1608       5.3082      0.00000
   1609       5.5909      0.00000
   1610       5.5949      0.00000
   1611       5.6484      0.00000
   1612       5.8525      0.00000
   1613       5.8628      0.00000
   1614       5.8829      0.00000
   1615       5.8926      0.00000
   1616       5.9782      0.00000
   1617       6.0468      0.00000
   1618       6.0691      0.00000
   1619       6.1320      0.00000
   1620       6.1426      0.00000
   1621       6.1462      0.00000
   1622       6.1580      0.00000
   1623       6.2088      0.00000
   1624       6.2457      0.00000
   1625       6.3113      0.00000
   1626       6.3267      0.00000
   1627       6.3335      0.00000
   1628       6.3469      0.00000
   1629       6.4013      0.00000
   1630       6.5233      0.00000
   1631       6.5455      0.00000
   1632       6.5748      0.00000
   1633       6.5788      0.00000
   1634       6.5873      0.00000
   1635       6.5937      0.00000
   1636       6.5999      0.00000
   1637       6.6284      0.00000
   1638       6.6367      0.00000
   1639       6.6560      0.00000
   1640       6.6789      0.00000
   1641       6.7365      0.00000
   1642       6.7386      0.00000
   1643       6.8104      0.00000
   1644       6.8151      0.00000
   1645       6.8409      0.00000
   1646       6.8426      0.00000
   1647       6.8491      0.00000
   1648       6.8600      0.00000
   1649       6.8688      0.00000
   1650       6.8936      0.00000
   1651       6.9047      0.00000
   1652       6.9230      0.00000
   1653       6.9476      0.00000
   1654       6.9643      0.00000
   1655       6.9756      0.00000
   1656       6.9864      0.00000
   1657       7.0026      0.00000
   1658       7.0148      0.00000
   1659       7.0235      0.00000
   1660       7.0343      0.00000
   1661       7.0420      0.00000
   1662       7.0436      0.00000
   1663       7.0564      0.00000
   1664       7.0576      0.00000
   1665       7.0640      0.00000
   1666       7.0738      0.00000
   1667       7.0826      0.00000
   1668       7.0897      0.00000
   1669       7.0922      0.00000
   1670       7.1051      0.00000
   1671       7.1100      0.00000
   1672       7.1216      0.00000
   1673       7.1319      0.00000
   1674       7.1495      0.00000
   1675       7.2107      0.00000
   1676       7.2469      0.00000
   1677       7.2573      0.00000
   1678       7.2625      0.00000
   1679       7.2653      0.00000
   1680       7.2809      0.00000
   1681       7.2830      0.00000
   1682       7.2867      0.00000
   1683       7.2910      0.00000
   1684       7.2951      0.00000
   1685       7.3045      0.00000
   1686       7.3151      0.00000
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   1688       7.3237      0.00000
   1689       7.3291      0.00000
   1690       7.3354      0.00000
   1691       7.3423      0.00000
   1692       7.3547      0.00000
   1693       7.3624      0.00000
   1694       7.3719      0.00000
   1695       7.3742      0.00000
   1696       7.3862      0.00000
   1697       7.3881      0.00000
   1698       7.3925      0.00000
   1699       7.3986      0.00000
   1700       7.4057      0.00000
   1701       7.4136      0.00000
   1702       7.4172      0.00000
   1703       7.4235      0.00000
   1704       7.4317      0.00000
   1705       7.4341      0.00000
   1706       7.4415      0.00000
   1707       7.6069      0.00000
   1708       7.6082      0.00000
   1709       7.6332      0.00000
   1710       7.6371      0.00000
   1711       7.6536      0.00000
   1712       7.6685      0.00000
   1713       7.6721      0.00000
   1714       7.6907      0.00000
   1715       7.6980      0.00000
   1716       7.7031      0.00000
   1717       7.7113      0.00000
   1718       7.7208      0.00000
   1719       7.7283      0.00000
   1720       7.7336      0.00000
   1721       7.7383      0.00000
   1722       7.7396      0.00000
   1723       7.7546      0.00000
   1724       7.7748      0.00000
   1725       7.7808      0.00000
   1726       7.7863      0.00000
   1727       7.7922      0.00000
   1728       7.7959      0.00000
   1729       7.8067      0.00000
   1730       7.8117      0.00000
   1731       7.8173      0.00000
   1732       7.8280      0.00000
   1733       7.8325      0.00000
   1734       7.8369      0.00000
   1735       7.8427      0.00000
   1736       7.8461      0.00000
   1737       7.8523      0.00000
   1738       7.8606      0.00000
   1739       7.8648      0.00000
   1740       7.8692      0.00000
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   1743       7.8997      0.00000
   1744       7.9027      0.00000
   1745       7.9189      0.00000
   1746       7.9189      0.00000
   1747       7.9305      0.00000
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   1749       7.9405      0.00000
   1750       7.9580      0.00000
   1751       7.9623      0.00000
   1752       7.9758      0.00000
   1753       7.9974      0.00000
   1754       8.0196      0.00000
   1755       8.1300      0.00000
   1756       8.1310      0.00000
   1757       8.1428      0.00000
   1758       8.1492      0.00000
   1759       8.1619      0.00000
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   1761       8.1948      0.00000
   1762       8.2052      0.00000
   1763       8.2139      0.00000
   1764       8.2250      0.00000
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   1767       8.2594      0.00000
   1768       8.2762      0.00000
   1769       8.2862      0.00000
   1770       8.2992      0.00000
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   1772       8.3227      0.00000
   1773       8.3315      0.00000
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   1775       8.3434      0.00000
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   1793       8.4737      0.00000
   1794       8.4826      0.00000
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   1799       8.5155      0.00000
   1800       8.5239      0.00000
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   1823       8.7553      0.00000
   1824       8.7654      0.00000
   1825       8.7721      0.00000
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   1827       8.7872      0.00000
   1828       8.8073      0.00000
   1829       8.8120      0.00000
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   1831       8.8232      0.00000
   1832       8.8502      0.00000
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   1849       9.0087      0.00000
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   1890       9.4301      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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     21     -49.6757      1.00000
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     23     -49.6561      1.00000
     24     -49.6553      1.00000
     25     -49.6509      1.00000
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     27     -49.6487      1.00000
     28     -49.6383      1.00000
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     31     -49.6307      1.00000
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   1443       3.8541      0.00000
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   1445       3.8749      0.00000
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   1455       3.9812      0.00000
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   1459       4.0027      0.00000
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   1472       4.0837      0.00000
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   1477       4.1053      0.00000
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   1487       4.1416      0.00000
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   1491       4.1570      0.00000
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   1493       4.1613      0.00000
   1494       4.1642      0.00000
   1495       4.1642      0.00000
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   1497       4.1738      0.00000
   1498       4.1755      0.00000
   1499       4.1777      0.00000
   1500       4.1814      0.00000
   1501       4.1841      0.00000
   1502       4.1913      0.00000
   1503       4.1969      0.00000
   1504       4.2016      0.00000
   1505       4.2070      0.00000
   1506       4.2077      0.00000
   1507       4.2130      0.00000
   1508       4.2186      0.00000
   1509       4.2220      0.00000
   1510       4.2250      0.00000
   1511       4.2274      0.00000
   1512       4.2343      0.00000
   1513       4.2429      0.00000
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   1576       4.6957      0.00000
   1577       4.7044      0.00000
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   1579       4.7241      0.00000
   1580       4.7405      0.00000
   1581       4.7423      0.00000
   1582       4.7528      0.00000
   1583       4.7648      0.00000
   1584       4.7808      0.00000
   1585       4.8315      0.00000
   1586       4.8364      0.00000
   1587       4.8528      0.00000
   1588       4.8550      0.00000
   1589       4.8731      0.00000
   1590       4.8881      0.00000
   1591       4.9030      0.00000
   1592       4.9097      0.00000
   1593       4.9263      0.00000
   1594       4.9488      0.00000
   1595       4.9494      0.00000
   1596       4.9513      0.00000
   1597       4.9555      0.00000
   1598       4.9596      0.00000
   1599       4.9685      0.00000
   1600       4.9694      0.00000
   1601       4.9832      0.00000
   1602       5.2020      0.00000
   1603       5.2161      0.00000
   1604       5.2329      0.00000
   1605       5.2426      0.00000
   1606       5.2846      0.00000
   1607       5.2978      0.00000
   1608       5.3138      0.00000
   1609       5.5833      0.00000
   1610       5.6067      0.00000
   1611       5.6339      0.00000
   1612       5.8519      0.00000
   1613       5.8574      0.00000
   1614       5.8757      0.00000
   1615       5.8900      0.00000
   1616       5.9921      0.00000
   1617       6.0438      0.00000
   1618       6.0885      0.00000
   1619       6.1227      0.00000
   1620       6.1351      0.00000
   1621       6.1588      0.00000
   1622       6.1757      0.00000
   1623       6.2059      0.00000
   1624       6.2556      0.00000
   1625       6.3239      0.00000
   1626       6.3292      0.00000
   1627       6.3345      0.00000
   1628       6.3525      0.00000
   1629       6.4027      0.00000
   1630       6.5230      0.00000
   1631       6.5426      0.00000
   1632       6.5745      0.00000
   1633       6.5841      0.00000
   1634       6.5880      0.00000
   1635       6.6060      0.00000
   1636       6.6101      0.00000
   1637       6.6307      0.00000
   1638       6.6453      0.00000
   1639       6.6543      0.00000
   1640       6.6936      0.00000
   1641       6.7264      0.00000
   1642       6.7701      0.00000
   1643       6.7867      0.00000
   1644       6.8183      0.00000
   1645       6.8234      0.00000
   1646       6.8347      0.00000
   1647       6.8433      0.00000
   1648       6.8539      0.00000
   1649       6.8730      0.00000
   1650       6.8837      0.00000
   1651       6.8946      0.00000
   1652       6.9353      0.00000
   1653       6.9467      0.00000
   1654       6.9706      0.00000
   1655       6.9764      0.00000
   1656       6.9984      0.00000
   1657       6.9996      0.00000
   1658       7.0104      0.00000
   1659       7.0195      0.00000
   1660       7.0334      0.00000
   1661       7.0374      0.00000
   1662       7.0465      0.00000
   1663       7.0635      0.00000
   1664       7.0704      0.00000
   1665       7.0738      0.00000
   1666       7.0759      0.00000
   1667       7.0858      0.00000
   1668       7.0922      0.00000
   1669       7.0928      0.00000
   1670       7.1086      0.00000
   1671       7.1165      0.00000
   1672       7.1248      0.00000
   1673       7.1297      0.00000
   1674       7.1359      0.00000
   1675       7.2200      0.00000
   1676       7.2441      0.00000
   1677       7.2558      0.00000
   1678       7.2573      0.00000
   1679       7.2694      0.00000
   1680       7.2779      0.00000
   1681       7.2805      0.00000
   1682       7.2886      0.00000
   1683       7.2930      0.00000
   1684       7.2970      0.00000
   1685       7.3047      0.00000
   1686       7.3097      0.00000
   1687       7.3200      0.00000
   1688       7.3204      0.00000
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   1699       7.3963      0.00000
   1700       7.4003      0.00000
   1701       7.4122      0.00000
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   1709       7.6323      0.00000
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   1711       7.6545      0.00000
   1712       7.6690      0.00000
   1713       7.6784      0.00000
   1714       7.6856      0.00000
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   1735       7.8422      0.00000
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   1738       7.8640      0.00000
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   1889       9.4060      0.00000
   1890       9.4205      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9412      1.00000
      2     -54.9390      1.00000
      3     -49.7722      1.00000
      4     -49.7699      1.00000
      5     -49.7633      1.00000
      6     -49.7624      1.00000
      7     -49.7620      1.00000
      8     -49.7539      1.00000
      9     -49.7163      1.00000
     10     -49.7104      1.00000
     11     -49.7100      1.00000
     12     -49.7018      1.00000
     13     -49.7006      1.00000
     14     -49.6995      1.00000
     15     -49.6988      1.00000
     16     -49.6920      1.00000
     17     -49.6883      1.00000
     18     -49.6855      1.00000
     19     -49.6788      1.00000
     20     -49.6785      1.00000
     21     -49.6757      1.00000
     22     -49.6675      1.00000
     23     -49.6561      1.00000
     24     -49.6553      1.00000
     25     -49.6509      1.00000
     26     -49.6508      1.00000
     27     -49.6487      1.00000
     28     -49.6383      1.00000
     29     -49.6370      1.00000
     30     -49.6339      1.00000
     31     -49.6307      1.00000
     32     -49.6262      1.00000
     33     -49.6255      1.00000
     34     -49.6250      1.00000
     35     -49.6243      1.00000
     36     -49.6242      1.00000
     37     -49.6233      1.00000
     38     -49.6230      1.00000
     39     -49.6212      1.00000
     40     -49.6204      1.00000
     41     -49.6202      1.00000
     42     -49.6190      1.00000
     43     -49.6188      1.00000
     44     -49.6164      1.00000
     45     -49.6147      1.00000
     46     -49.6136      1.00000
     47     -49.6128      1.00000
     48     -49.6116      1.00000
     49     -49.6100      1.00000
     50     -49.6089      1.00000
     51     -49.6089      1.00000
     52     -49.6088      1.00000
     53     -49.6070      1.00000
     54     -49.6064      1.00000
     55     -49.6059      1.00000
     56     -49.6051      1.00000
     57     -49.6033      1.00000
     58     -49.6030      1.00000
     59     -49.5998      1.00000
     60     -49.5996      1.00000
     61     -49.5994      1.00000
     62     -49.5990      1.00000
     63     -49.5987      1.00000
     64     -49.5986      1.00000
     65     -49.5975      1.00000
     66     -49.5964      1.00000
     67     -49.5962      1.00000
     68     -49.5960      1.00000
     69     -49.5956      1.00000
     70     -49.5948      1.00000
     71     -49.5942      1.00000
     72     -49.5926      1.00000
     73     -49.5899      1.00000
     74     -49.5873      1.00000
     75     -49.5870      1.00000
     76     -49.5863      1.00000
     77     -49.5862      1.00000
     78     -49.5853      1.00000
     79     -49.5845      1.00000
     80     -49.5841      1.00000
     81     -49.5837      1.00000
     82     -49.5824      1.00000
     83     -49.5823      1.00000
     84     -49.5814      1.00000
     85     -49.5811      1.00000
     86     -49.5809      1.00000
     87     -49.5800      1.00000
     88     -49.5800      1.00000
     89     -49.5798      1.00000
     90     -49.5797      1.00000
     91     -49.5790      1.00000
     92     -49.5784      1.00000
     93     -49.5782      1.00000
     94     -49.5775      1.00000
     95     -49.5769      1.00000
     96     -49.5767      1.00000
     97     -49.5764      1.00000
     98     -49.5764      1.00000
     99     -49.5759      1.00000
    100     -49.5754      1.00000
    101     -49.5728      1.00000
    102     -49.5727      1.00000
    103     -49.5711      1.00000
    104     -49.5711      1.00000
    105     -49.5705      1.00000
    106     -49.5697      1.00000
    107     -49.5689      1.00000
    108     -49.5683      1.00000
    109     -49.5682      1.00000
    110     -49.5679      1.00000
    111     -49.5675      1.00000
    112     -49.5670      1.00000
    113     -49.5670      1.00000
    114     -49.5666      1.00000
    115     -49.5654      1.00000
    116     -49.5645      1.00000
    117     -49.5642      1.00000
    118     -49.5634      1.00000
    119     -49.5629      1.00000
    120     -49.5623      1.00000
    121     -49.5603      1.00000
    122     -49.5593      1.00000
    123     -49.5563      1.00000
    124     -49.5548      1.00000
    125     -49.5547      1.00000
    126     -49.5545      1.00000
    127     -49.5542      1.00000
    128     -49.5533      1.00000
    129     -49.5526      1.00000
    130     -49.5526      1.00000
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   1863       9.1434      0.00000
   1864       9.1501      0.00000
   1865       9.1587      0.00000
   1866       9.1730      0.00000
   1867       9.1731      0.00000
   1868       9.1785      0.00000
   1869       9.1868      0.00000
   1870       9.1930      0.00000
   1871       9.2075      0.00000
   1872       9.2175      0.00000
   1873       9.2225      0.00000
   1874       9.2268      0.00000
   1875       9.2421      0.00000
   1876       9.2510      0.00000
   1877       9.2634      0.00000
   1878       9.2758      0.00000
   1879       9.2804      0.00000
   1880       9.2997      0.00000
   1881       9.3010      0.00000
   1882       9.3191      0.00000
   1883       9.3237      0.00000
   1884       9.3391      0.00000
   1885       9.3488      0.00000
   1886       9.3542      0.00000
   1887       9.3746      0.00000
   1888       9.3894      0.00000
   1889       9.3979      0.00000
   1890       9.4156      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.769   0.013   0.010   6.328  -0.005  -0.004   0.001  -0.002
  0.013 -49.769   0.012  -0.005   6.328  -0.005  -0.007   0.019
  0.010   0.012 -49.770  -0.004  -0.005   6.328  -0.007   0.017
  6.328  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.328  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.328   0.001   0.001   4.601   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.019   0.017   0.000  -0.000  -0.000 -10.951  45.556
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.764   0.013   0.010   6.326  -0.005  -0.004   0.001  -0.002
  0.013 -49.763   0.011  -0.005   6.326  -0.005  -0.008   0.020
  0.010   0.011 -49.764  -0.004  -0.005   6.326  -0.007   0.018
  6.326  -0.005  -0.004   4.605   0.001   0.001  -0.000   0.000
 -0.005   6.326  -0.005   0.001   4.605   0.001   0.000  -0.000
 -0.004  -0.005   6.326   0.001   0.001   4.605   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.952  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.005  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.000   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.005  -0.001  -0.001   0.060   0.005   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.005   0.063   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.062   0.009   0.000  -0.012  -0.005  -0.013  -0.010   0.021
 -0.001  -0.001  -0.000  -0.003   0.010   0.009   0.804   0.012   0.010   0.014   0.003   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.013   0.003   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.056   6.281
    2        0.138   6.089   0.056   6.282
    3        0.137   6.088   0.056   6.281
    4        0.138   6.089   0.056   6.282
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.056   6.283
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.056   6.283
    9        2.032   5.861   0.259   8.152
   10        2.032   5.860   0.260   8.152
   11        2.032   5.861   0.259   8.151
   12        2.032   5.860   0.260   8.152
   13        2.032   5.860   0.258   8.151
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.151
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.034   5.862   0.269   8.165
   19        2.033   5.863   0.271   8.167
   20        2.034   5.862   0.269   8.165
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.164
   25        2.033   5.861   0.265   8.159
   26        2.033   5.862   0.267   8.162
   27        2.033   5.861   0.265   8.158
   28        2.033   5.862   0.267   8.162
   29        2.033   5.863   0.270   8.165
   30        2.033   5.862   0.267   8.162
   31        2.033   5.862   0.269   8.165
   32        2.033   5.862   0.267   8.162
   33        2.035   5.867   0.278   8.180
   34        2.035   5.867   0.279   8.181
   35        2.035   5.867   0.278   8.179
   36        2.035   5.867   0.279   8.180
   37        2.035   5.867   0.280   8.182
   38        2.036   5.867   0.280   8.183
   39        2.035   5.867   0.280   8.182
   40        2.036   5.867   0.280   8.183
   41        2.038   5.868   0.296   8.202
   42        2.038   5.868   0.296   8.202
   43        2.038   5.868   0.296   8.202
   44        2.038   5.868   0.297   8.203
   45        2.037   5.869   0.298   8.204
   46        2.037   5.868   0.294   8.199
   47        2.037   5.869   0.298   8.204
   48        2.037   5.868   0.294   8.199
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.037   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.036   5.867   0.289   8.193
   57        2.036   5.867   0.288   8.192
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.288   8.192
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.292   8.197
   62        2.036   5.867   0.288   8.192
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.288   8.192
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.797  12.526
   67        0.328   6.403   5.796  12.527
   68        0.328   6.401   5.797  12.526
   69        0.328   6.402   5.796  12.526
   70        0.322   6.391   5.814  12.527
   71        0.328   6.402   5.796  12.526
   72        0.322   6.392   5.815  12.529
   73        0.329   6.404   5.795  12.528
   74        0.324   6.395   5.810  12.529
   75        0.329   6.404   5.795  12.528
   76        0.324   6.395   5.810  12.529
   77        0.329   6.404   5.795  12.528
   78        0.328   6.403   5.795  12.527
   79        0.329   6.404   5.795  12.528
   80        0.328   6.403   5.795  12.527
   81        0.325   6.397   5.815  12.537
   82        0.330   6.406   5.800  12.535
   83        0.325   6.397   5.816  12.538
   84        0.330   6.406   5.800  12.535
   85        0.330   6.406   5.800  12.536
   86        0.330   6.405   5.799  12.534
   87        0.330   6.406   5.800  12.536
   88        0.330   6.405   5.799  12.534
   89        0.319   6.387   5.814  12.521
   90        0.327   6.402   5.794  12.522
   91        0.319   6.387   5.813  12.519
   92        0.327   6.402   5.793  12.522
   93        0.327   6.401   5.793  12.520
   94        0.327   6.400   5.792  12.519
   95        0.327   6.401   5.793  12.520
   96        0.327   6.400   5.792  12.519
   97        0.325   6.396   5.793  12.515
   98        0.324   6.395   5.795  12.514
   99        0.325   6.396   5.793  12.515
  100        0.324   6.395   5.795  12.514
  101        0.323   6.393   5.796  12.513
  102        0.324   6.394   5.795  12.513
  103        0.323   6.393   5.796  12.512
  104        0.324   6.393   5.795  12.512
  105        0.328   6.404   5.802  12.533
  106        0.328   6.403   5.796  12.528
  107        0.328   6.404   5.802  12.533
  108        0.328   6.403   5.796  12.528
  109        0.328   6.403   5.803  12.533
  110        0.328   6.403   5.796  12.527
  111        0.327   6.403   5.803  12.533
  112        0.328   6.403   5.796  12.526
  113        0.323   6.391   5.787  12.502
  114        0.320   6.387   5.796  12.503
  115        0.323   6.391   5.788  12.502
  116        0.320   6.387   5.796  12.503
  117        0.323   6.390   5.787  12.500
  118        0.320   6.384   5.794  12.498
  119        0.323   6.390   5.787  12.500
  120        0.320   6.385   5.794  12.499
  121        0.323   6.391   5.789  12.503
  122        0.323   6.391   5.788  12.501
  123        0.323   6.391   5.789  12.503
  124        0.323   6.391   5.788  12.502
  125        0.316   6.379   5.802  12.498
  126        0.323   6.391   5.790  12.503
  127        0.317   6.380   5.803  12.500
  128        0.323   6.391   5.790  12.504
  129        0.353   0.446   0.000   0.799
  130        0.353   0.446   0.000   0.799
  131        0.353   0.446   0.000   0.799
  132        0.353   0.446   0.000   0.798
  133        0.353   0.446   0.000   0.799
  134        0.352   0.445   0.000   0.797
  135        0.353   0.446   0.000   0.798
  136        0.352   0.445   0.000   0.797
  137        0.350   0.439   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.439   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.350   0.438   0.000   0.788
  142        0.350   0.438   0.000   0.789
  143        0.350   0.438   0.000   0.788
  144        0.350   0.438   0.000   0.789
  145        0.352   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.352   0.445   0.000   0.797
  148        0.352   0.445   0.000   0.797
  149        0.352   0.445   0.000   0.797
  150        0.352   0.445   0.000   0.797
  151        0.353   0.445   0.000   0.799
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.446   0.000   0.799
  155        0.353   0.447   0.000   0.800
  156        0.353   0.445   0.000   0.798
  157        0.353   0.447   0.000   0.800
  158        0.353   0.445   0.000   0.798
  159        1.548   3.415   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.415   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.416   0.000   4.964
  164        1.548   3.419   0.000   4.967
  165        1.548   3.417   0.000   4.964
  166        1.548   3.419   0.000   4.967
  167        1.553   3.430   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.451   0.000   5.015
  180        1.563   3.454   0.000   5.017
  181        1.564   3.451   0.000   5.015
  182        1.563   3.454   0.000   5.018
  183        1.558   3.519   0.000   5.077
  184        1.558   3.521   0.000   5.079
  185        1.558   3.519   0.000   5.077
  186        1.558   3.521   0.000   5.079
  187        1.558   3.521   0.000   5.079
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.079
  190        1.558   3.521   0.000   5.079
  191        1.562   3.449   0.000   5.011
  192        1.562   3.447   0.000   5.009
  193        1.562   3.449   0.000   5.011
  194        1.562   3.447   0.000   5.009
  195        1.562   3.448   0.000   5.010
  196        1.562   3.447   0.000   5.009
  197        1.562   3.449   0.000   5.011
  198        1.562   3.447   0.000   5.009
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.514   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.514   0.000   5.071
  206        1.557   3.514   0.000   5.071
  207        1.559   3.518   0.000   5.077
  208        1.558   3.521   0.000   5.080
  209        1.559   3.518   0.000   5.077
  210        1.558   3.521   0.000   5.080
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.079
  215        1.570   3.472   0.000   5.043
  216        1.558   3.519   0.000   5.077
  217        1.570   3.472   0.000   5.043
  218        1.558   3.519   0.000   5.077
  219        1.558   3.520   0.000   5.078
  220        1.558   3.520   0.000   5.078
  221        1.558   3.520   0.000   5.078
  222        1.558   3.520   0.000   5.078
  223        1.556   3.514   0.000   5.071
  224        1.556   3.513   0.000   5.069
  225        1.556   3.514   0.000   5.071
  226        1.556   3.513   0.000   5.069
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.510   0.000   5.066
  230        1.556   3.513   0.000   5.069
  231        1.557   3.517   0.000   5.074
  232        1.557   3.516   0.000   5.073
  233        1.557   3.517   0.000   5.074
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.016
  240        1.564   3.453   0.000   5.016
  241        1.564   3.452   0.000   5.016
  242        1.564   3.453   0.000   5.016
  243        1.564   3.452   0.000   5.016
  244        1.564   3.454   0.000   5.017
  245        1.564   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.017
  247        1.558   3.524   0.000   5.082
  248        1.558   3.522   0.000   5.080
  249        1.558   3.524   0.000   5.082
  250        1.558   3.522   0.000   5.080
  251        1.558   3.522   0.000   5.080
  252        1.558   3.521   0.000   5.079
  253        1.558   3.522   0.000   5.080
  254        1.558   3.521   0.000   5.079
  255        1.562   3.450   0.000   5.013
  256        1.562   3.450   0.000   5.012
  257        1.562   3.450   0.000   5.013
  258        1.562   3.450   0.000   5.012
  259        1.562   3.451   0.000   5.013
  260        1.562   3.450   0.000   5.012
  261        1.562   3.451   0.000   5.013
  262        1.562   3.450   0.000   5.012
  263        1.557   3.518   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.518   0.000   5.075
  266        1.557   3.517   0.000   5.074
  267        1.557   3.516   0.000   5.073
  268        1.557   3.516   0.000   5.073
  269        1.557   3.516   0.000   5.073
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.077
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.078
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.011
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.557   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.455   0.000   5.012
  285        1.558   3.454   0.000   5.011
  286        1.557   3.455   0.000   5.012
  287        1.562   3.442   0.000   5.004
  288        1.562   3.442   0.000   5.004
  289        1.562   3.442   0.000   5.004
  290        1.562   3.442   0.000   5.004
  291        1.563   3.439   0.000   5.001
  292        1.562   3.442   0.000   5.005
  293        1.562   3.438   0.000   5.001
  294        1.562   3.442   0.000   5.005
  295        1.557   3.511   0.000   5.068
  296        1.557   3.512   0.000   5.070
  297        1.557   3.511   0.000   5.068
  298        1.557   3.512   0.000   5.070
  299        1.558   3.512   0.000   5.070
  300        1.558   3.512   0.000   5.070
  301        1.558   3.512   0.000   5.070
  302        1.558   3.512   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.524   0.000   5.081
  308        1.557   3.521   0.000   5.078
  309        1.557   3.524   0.000   5.081
  310        1.557   3.521   0.000   5.078
  311        1.557   3.451   0.000   5.008
  312        1.557   3.452   0.000   5.009
  313        1.557   3.451   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.451   0.000   5.008
  316        1.557   3.450   0.000   5.007
  317        1.557   3.451   0.000   5.008
  318        1.557   3.451   0.000   5.007
  319        1.563   3.448   0.000   5.011
  320        1.563   3.443   0.000   5.006
  321        1.563   3.448   0.000   5.011
  322        1.563   3.443   0.000   5.006
  323        1.563   3.442   0.000   5.005
  324        1.563   3.443   0.000   5.005
  325        1.563   3.442   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.513   0.000   5.070
  328        1.558   3.512   0.000   5.070
  329        1.558   3.513   0.000   5.071
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.069
  332        1.558   3.513   0.000   5.070
  333        1.558   3.512   0.000   5.069
  334        1.558   3.513   0.000   5.070
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.047
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.509   0.000   5.061
  345        1.552   3.510   0.000   5.062
  346        1.552   3.509   0.000   5.061
  347        1.552   3.509   0.000   5.062
  348        1.552   3.509   0.000   5.062
  349        1.552   3.510   0.000   5.062
  350        1.552   3.510   0.000   5.062
  351        1.557   3.508   0.000   5.066
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.064
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.069
  360        1.558   3.512   0.000   5.069
  361        1.558   3.512   0.000   5.069
  362        1.558   3.512   0.000   5.069
  363        1.570   3.468   0.000   5.037
  364        1.558   3.511   0.000   5.069
  365        1.570   3.467   0.000   5.037
  366        1.558   3.511   0.000   5.069
  367        2.261   6.287   1.997  10.545
  368        2.261   6.287   1.997  10.545
--------------------------------------------------
tot        475.0941537.660 391.0572403.812
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.023
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.023
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.017   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.926
   66        0.018   0.078   3.826   3.921
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.826   3.921
   69        0.018   0.078   3.829   3.924
   70        0.019   0.074   3.776   3.870
   71        0.018   0.078   3.829   3.924
   72        0.019   0.074   3.776   3.870
   73        0.017   0.078   3.833   3.928
   74        0.019   0.075   3.789   3.883
   75        0.017   0.078   3.833   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.782   3.875
   82        0.017   0.077   3.827   3.921
   83        0.018   0.075   3.782   3.875
   84        0.017   0.077   3.826   3.921
   85        0.017   0.077   3.826   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.773   3.864
   90        0.017   0.076   3.834   3.927
   91        0.019   0.071   3.774   3.864
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.834   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.836   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.829   3.924
  104        0.019   0.077   3.829   3.925
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.849   3.954
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.936
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.936
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.815   3.917
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.345   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.345   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.181   0.000   0.189
  184        0.008   0.180   0.000   0.188
  185        0.007   0.181   0.000   0.189
  186        0.008   0.180   0.000   0.188
  187        0.008   0.178   0.000   0.186
  188        0.008   0.179   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.179   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.330   0.000   0.342
  193        0.013   0.329   0.000   0.342
  194        0.013   0.330   0.000   0.342
  195        0.013   0.330   0.000   0.343
  196        0.013   0.330   0.000   0.343
  197        0.013   0.330   0.000   0.343
  198        0.013   0.330   0.000   0.343
  199        0.008   0.178   0.000   0.186
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.187
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.187
  206        0.007   0.183   0.000   0.190
  207        0.007   0.191   0.000   0.199
  208        0.008   0.181   0.000   0.189
  209        0.007   0.191   0.000   0.199
  210        0.008   0.181   0.000   0.189
  211        0.008   0.183   0.000   0.190
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.191
  214        0.008   0.183   0.000   0.191
  215        0.007   0.107   0.000   0.114
  216        0.008   0.178   0.000   0.186
  217        0.007   0.107   0.000   0.114
  218        0.008   0.178   0.000   0.186
  219        0.008   0.177   0.000   0.185
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.185
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.171   0.000   0.178
  228        0.007   0.165   0.000   0.172
  229        0.007   0.171   0.000   0.178
  230        0.007   0.165   0.000   0.172
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.175   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.175   0.000   0.182
  239        0.014   0.343   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.343   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.343   0.000   0.357
  245        0.013   0.337   0.000   0.350
  246        0.014   0.343   0.000   0.357
  247        0.008   0.176   0.000   0.183
  248        0.008   0.181   0.000   0.189
  249        0.008   0.176   0.000   0.183
  250        0.008   0.181   0.000   0.189
  251        0.008   0.180   0.000   0.188
  252        0.008   0.182   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.182   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.345
  257        0.013   0.331   0.000   0.344
  258        0.013   0.331   0.000   0.345
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.172   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.180
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.180
  275        0.008   0.174   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.174   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.321   0.000   0.335
  280        0.013   0.320   0.000   0.333
  281        0.013   0.321   0.000   0.335
  282        0.013   0.320   0.000   0.333
  283        0.013   0.319   0.000   0.331
  284        0.013   0.317   0.000   0.331
  285        0.013   0.319   0.000   0.331
  286        0.013   0.317   0.000   0.331
  287        0.013   0.338   0.000   0.351
  288        0.013   0.338   0.000   0.351
  289        0.013   0.338   0.000   0.351
  290        0.013   0.338   0.000   0.351
  291        0.012   0.327   0.000   0.339
  292        0.013   0.337   0.000   0.350
  293        0.012   0.327   0.000   0.339
  294        0.013   0.337   0.000   0.350
  295        0.007   0.180   0.000   0.187
  296        0.007   0.181   0.000   0.188
  297        0.007   0.180   0.000   0.187
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.182
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.182
  307        0.007   0.169   0.000   0.176
  308        0.007   0.174   0.000   0.182
  309        0.007   0.169   0.000   0.176
  310        0.007   0.174   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.329
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.329
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.354
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.354
  323        0.013   0.340   0.000   0.353
  324        0.013   0.342   0.000   0.355
  325        0.013   0.340   0.000   0.353
  326        0.013   0.342   0.000   0.355
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.007   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.007   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.114
  336        0.007   0.172   0.000   0.180
  337        0.006   0.107   0.000   0.114
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.171
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.182
  352        0.007   0.185   0.000   0.192
  353        0.007   0.175   0.000   0.182
  354        0.007   0.185   0.000   0.192
  355        0.007   0.177   0.000   0.185
  356        0.007   0.178   0.000   0.185
  357        0.007   0.177   0.000   0.185
  358        0.007   0.178   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.007   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.007   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.120
  364        0.007   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.120
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.107   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.386  48.876 246.085 298.347
 
    FORLOC:  cpu time    0.5059: real time    0.5064
    FORNL :  cpu time  919.0503: real time  918.8505
    STRESS:  cpu time  865.7284: real time  865.8105
    FORCOR:  cpu time    1.4728: real time    1.4801
    OFIELD:  cpu time    0.0060: real time    0.0068

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9063.70003  9063.70003  9063.70003
  Ewald  -56764.55794-56984.77155-56925.52489  -600.54295  -823.59768  -721.83628
  Hartree 41239.01076 41107.06504 40942.37786  -350.55259  -610.77413  -501.37207
  E(xc)  -15306.63618-15307.64236-15305.80717    -0.87991    -0.85662    -0.88582
  Local  -26572.07334-26213.70854-26110.81226   943.87945  1432.73259  1220.50289
  n-local -8762.81191 -8766.76482 -8762.63422     0.26013     2.67157     0.31027
  augment 12431.96147 12425.70678 12431.96392     0.61008    -1.47580    -1.67826
  Kinetic 44671.48723 44676.23185 44667.10529     7.37919     1.28933     4.89839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08011    -0.18358     0.36857     0.15340    -0.01074    -0.06089
  in kB       0.02200    -0.05042     0.10123     0.04213    -0.00295    -0.01672
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5833.33
      direct lattice vectors                 reciprocal lattice vectors
    18.011549269 -0.072396789 -0.101656082     0.055522625  0.000226957  0.000315439
    -0.072684966 17.951786833 -0.122460263     0.000226060  0.055708266  0.000379594
    -0.102003941 -0.122527696 18.042607037     0.000314361  0.000379386  0.055428717

  length of vectors
    18.011981632 17.952351660 18.043311407     0.055523985  0.055710018  0.055430906


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.155E+03 0.566E+02 0.112E+03   -.154E+03 -.567E+02 -.111E+03   -.159E+01 0.159E+00 -.175E+01
   0.157E+03 0.545E+02 0.970E+02   -.156E+03 -.547E+02 -.953E+02   -.173E+01 0.230E+00 -.168E+01
   0.155E+03 0.564E+02 0.112E+03   -.153E+03 -.566E+02 -.111E+03   -.158E+01 0.156E+00 -.175E+01
   0.157E+03 0.543E+02 0.969E+02   -.156E+03 -.546E+02 -.953E+02   -.173E+01 0.227E+00 -.168E+01
   0.138E+03 0.555E+02 0.127E+03   -.137E+03 -.559E+02 -.125E+03   -.165E+01 0.363E+00 -.186E+01
   0.138E+03 0.622E+02 0.739E+02   -.136E+03 -.622E+02 -.719E+02   -.195E+01 0.205E-01 -.197E+01
   0.138E+03 0.549E+02 0.127E+03   -.137E+03 -.552E+02 -.125E+03   -.165E+01 0.367E+00 -.185E+01
   0.138E+03 0.619E+02 0.735E+02   -.136E+03 -.619E+02 -.716E+02   -.195E+01 0.222E-01 -.196E+01
   -.839E+02 -.658E+02 0.155E+03   0.827E+02 0.642E+02 -.153E+03   0.119E+01 0.154E+01 -.223E+01
   -.807E+02 -.734E+02 0.905E+02   0.793E+02 0.718E+02 -.882E+02   0.139E+01 0.161E+01 -.231E+01
   -.845E+02 -.661E+02 0.155E+03   0.833E+02 0.645E+02 -.152E+03   0.120E+01 0.154E+01 -.223E+01
   -.809E+02 -.737E+02 0.909E+02   0.795E+02 0.721E+02 -.886E+02   0.139E+01 0.161E+01 -.231E+01
   -.923E+02 -.668E+02 0.137E+03   0.911E+02 0.652E+02 -.135E+03   0.119E+01 0.165E+01 -.229E+01
   -.929E+02 -.662E+02 0.120E+03   0.916E+02 0.646E+02 -.118E+03   0.128E+01 0.158E+01 -.220E+01
   -.921E+02 -.671E+02 0.137E+03   0.909E+02 0.655E+02 -.134E+03   0.119E+01 0.165E+01 -.229E+01
   -.928E+02 -.664E+02 0.120E+03   0.915E+02 0.649E+02 -.118E+03   0.128E+01 0.158E+01 -.220E+01
   -.108E+03 0.161E+03 -.953E+02   0.106E+03 -.159E+03 0.948E+02   0.210E+01 -.168E+01 0.438E+00
   -.131E+03 0.123E+03 -.667E+02   0.129E+03 -.120E+03 0.660E+02   0.209E+01 -.208E+01 0.655E+00
   -.108E+03 0.160E+03 -.955E+02   0.106E+03 -.159E+03 0.950E+02   0.210E+01 -.168E+01 0.438E+00
   -.131E+03 0.122E+03 -.665E+02   0.129E+03 -.120E+03 0.659E+02   0.209E+01 -.208E+01 0.656E+00
   -.139E+03 0.126E+03 -.804E+02   0.137E+03 -.124E+03 0.796E+02   0.202E+01 -.222E+01 0.766E+00
   -.133E+03 0.125E+03 -.738E+02   0.131E+03 -.123E+03 0.731E+02   0.209E+01 -.213E+01 0.736E+00
   -.139E+03 0.126E+03 -.803E+02   0.137E+03 -.124E+03 0.796E+02   0.202E+01 -.222E+01 0.767E+00
   -.133E+03 0.125E+03 -.737E+02   0.131E+03 -.122E+03 0.729E+02   0.209E+01 -.213E+01 0.734E+00
   0.168E+03 -.471E+02 -.139E+03   -.166E+03 0.457E+02 0.137E+03   -.141E+01 0.140E+01 0.210E+01
   0.161E+03 -.438E+02 -.131E+03   -.160E+03 0.425E+02 0.129E+03   -.165E+01 0.127E+01 0.204E+01
   0.168E+03 -.473E+02 -.139E+03   -.166E+03 0.459E+02 0.137E+03   -.141E+01 0.140E+01 0.210E+01
   0.161E+03 -.439E+02 -.131E+03   -.160E+03 0.426E+02 0.129E+03   -.165E+01 0.126E+01 0.204E+01
   0.120E+03 -.679E+02 -.158E+03   -.119E+03 0.670E+02 0.156E+03   -.151E+01 0.922E+00 0.191E+01
   0.149E+03 -.422E+02 -.125E+03   -.148E+03 0.409E+02 0.123E+03   -.163E+01 0.130E+01 0.202E+01
   0.120E+03 -.684E+02 -.158E+03   -.119E+03 0.675E+02 0.156E+03   -.151E+01 0.917E+00 0.191E+01
   0.149E+03 -.425E+02 -.126E+03   -.148E+03 0.412E+02 0.124E+03   -.163E+01 0.130E+01 0.203E+01
   0.115E+03 0.796E+02 0.107E+03   -.114E+03 -.786E+02 -.106E+03   -.104E+01 -.983E+00 -.792E+00
   0.675E+02 0.931E+02 0.838E+02   -.660E+02 -.919E+02 -.829E+02   -.150E+01 -.118E+01 -.950E+00
   0.115E+03 0.788E+02 0.107E+03   -.114E+03 -.778E+02 -.106E+03   -.104E+01 -.977E+00 -.791E+00
   0.673E+02 0.926E+02 0.837E+02   -.658E+02 -.914E+02 -.827E+02   -.150E+01 -.117E+01 -.950E+00
   0.391E+02 0.910E+02 0.934E+02   -.375E+02 -.897E+02 -.924E+02   -.167E+01 -.123E+01 -.100E+01
   0.536E+02 0.929E+02 0.846E+02   -.521E+02 -.917E+02 -.836E+02   -.148E+01 -.117E+01 -.100E+01
   0.395E+02 0.901E+02 0.935E+02   -.378E+02 -.888E+02 -.925E+02   -.167E+01 -.122E+01 -.100E+01
   0.537E+02 0.923E+02 0.846E+02   -.522E+02 -.911E+02 -.836E+02   -.148E+01 -.117E+01 -.100E+01
   -.595E+02 -.179E+03 0.125E+03   0.586E+02 0.177E+03 -.124E+03   0.857E+00 0.181E+01 -.189E+01
   -.746E+02 -.182E+03 0.117E+03   0.739E+02 0.181E+03 -.115E+03   0.673E+00 0.177E+01 -.178E+01
   -.594E+02 -.179E+03 0.126E+03   0.586E+02 0.177E+03 -.124E+03   0.856E+00 0.181E+01 -.188E+01
   -.747E+02 -.183E+03 0.117E+03   0.740E+02 0.181E+03 -.115E+03   0.673E+00 0.177E+01 -.178E+01
   -.149E+03 -.162E+03 0.144E+03   0.148E+03 0.161E+03 -.142E+03   0.317E+00 0.157E+01 -.168E+01
   -.915E+02 -.183E+03 0.116E+03   0.908E+02 0.181E+03 -.114E+03   0.693E+00 0.180E+01 -.181E+01
   -.149E+03 -.164E+03 0.144E+03   0.149E+03 0.162E+03 -.142E+03   0.321E+00 0.158E+01 -.168E+01
   -.915E+02 -.184E+03 0.116E+03   0.908E+02 0.182E+03 -.114E+03   0.693E+00 0.180E+01 -.181E+01
   -.849E+02 0.138E+03 -.645E+02   0.835E+02 -.135E+03 0.639E+02   0.146E+01 -.222E+01 0.596E+00
   -.923E+02 0.139E+03 -.949E+02   0.909E+02 -.137E+03 0.944E+02   0.141E+01 -.223E+01 0.557E+00
   -.851E+02 0.137E+03 -.645E+02   0.837E+02 -.135E+03 0.639E+02   0.146E+01 -.222E+01 0.598E+00
   -.924E+02 0.139E+03 -.949E+02   0.910E+02 -.136E+03 0.943E+02   0.142E+01 -.223E+01 0.557E+00
   -.131E+03 0.138E+03 -.537E+02   0.130E+03 -.136E+03 0.531E+02   0.129E+01 -.237E+01 0.599E+00
   -.118E+03 0.138E+03 -.106E+03   0.117E+03 -.136E+03 0.105E+03   0.124E+01 -.210E+01 0.638E+00
   -.131E+03 0.137E+03 -.539E+02   0.130E+03 -.134E+03 0.533E+02   0.129E+01 -.237E+01 0.600E+00
   -.118E+03 0.138E+03 -.105E+03   0.117E+03 -.135E+03 0.105E+03   0.125E+01 -.209E+01 0.637E+00
   0.772E+02 -.126E+03 -.116E+03   -.760E+02 0.125E+03 0.114E+03   -.121E+01 0.813E+00 0.214E+01
   0.627E+02 -.126E+03 -.166E+03   -.615E+02 0.125E+03 0.163E+03   -.123E+01 0.547E+00 0.217E+01
   0.774E+02 -.127E+03 -.116E+03   -.762E+02 0.126E+03 0.114E+03   -.121E+01 0.822E+00 0.214E+01
   0.628E+02 -.126E+03 -.166E+03   -.615E+02 0.126E+03 0.164E+03   -.123E+01 0.551E+00 0.217E+01
   0.349E+02 -.127E+03 -.130E+03   -.336E+02 0.126E+03 0.128E+03   -.137E+01 0.705E+00 0.209E+01
   0.413E+02 -.130E+03 -.156E+03   -.399E+02 0.129E+03 0.154E+03   -.134E+01 0.757E+00 0.210E+01
   0.347E+02 -.128E+03 -.130E+03   -.333E+02 0.127E+03 0.128E+03   -.137E+01 0.708E+00 0.209E+01
   0.412E+02 -.131E+03 -.156E+03   -.398E+02 0.130E+03 0.154E+03   -.134E+01 0.763E+00 0.210E+01
   0.135E+03 -.899E+02 0.228E+01   -.134E+03 0.906E+02 -.347E+01   -.898E+00 -.681E+00 0.120E+01
   0.153E+03 -.893E+02 -.248E+02   -.152E+03 0.899E+02 0.235E+02   -.917E+00 -.622E+00 0.129E+01
   0.135E+03 -.905E+02 0.216E+01   -.134E+03 0.912E+02 -.335E+01   -.898E+00 -.676E+00 0.120E+01
   0.153E+03 -.901E+02 -.247E+02   -.152E+03 0.907E+02 0.234E+02   -.911E+00 -.622E+00 0.129E+01
   0.112E+03 -.905E+02 0.112E+02   -.111E+03 0.911E+02 -.125E+02   -.114E+01 -.674E+00 0.131E+01
   0.306E+02 -.102E+03 -.105E+03   -.280E+02 0.101E+03 0.106E+03   -.262E+01 0.537E+00 -.172E+00
   0.112E+03 -.919E+02 0.112E+02   -.111E+03 0.926E+02 -.125E+02   -.114E+01 -.666E+00 0.131E+01
   0.306E+02 -.103E+03 -.105E+03   -.280E+02 0.103E+03 0.105E+03   -.261E+01 0.544E+00 -.174E+00
   -.818E+02 -.881E+02 0.114E+02   0.820E+02 0.891E+02 -.121E+02   -.232E+00 -.105E+01 0.678E+00
   -.733E+01 -.824E+02 -.105E+03   0.615E+01 0.844E+02 0.106E+03   0.118E+01 -.195E+01 -.126E+01
   -.817E+02 -.891E+02 0.115E+02   0.819E+02 0.902E+02 -.122E+02   -.234E+00 -.104E+01 0.670E+00
   -.751E+01 -.836E+02 -.105E+03   0.633E+01 0.856E+02 0.106E+03   0.118E+01 -.195E+01 -.127E+01
   -.969E+02 -.891E+02 -.334E+01   0.973E+02 0.902E+02 0.271E+01   -.337E+00 -.110E+01 0.639E+00
   -.114E+03 -.862E+02 -.271E+02   0.114E+03 0.875E+02 0.265E+02   -.365E+00 -.124E+01 0.675E+00
   -.970E+02 -.900E+02 -.347E+01   0.973E+02 0.910E+02 0.284E+01   -.338E+00 -.110E+01 0.644E+00
   -.114E+03 -.872E+02 -.273E+02   0.114E+03 0.884E+02 0.266E+02   -.360E+00 -.123E+01 0.681E+00
   0.753E+02 -.200E+02 0.926E+02   -.771E+02 0.195E+02 -.943E+02   0.185E+01 0.483E+00 0.172E+01
   0.816E+02 -.812E+02 -.252E+02   -.827E+02 0.820E+02 0.253E+02   0.113E+01 -.793E+00 -.118E+00
   0.756E+02 -.221E+02 0.928E+02   -.775E+02 0.216E+02 -.945E+02   0.185E+01 0.502E+00 0.172E+01
   0.817E+02 -.819E+02 -.251E+02   -.829E+02 0.827E+02 0.253E+02   0.113E+01 -.789E+00 -.120E+00
   0.900E+02 -.836E+02 0.919E+01   -.912E+02 0.845E+02 -.907E+01   0.125E+01 -.900E+00 -.122E+00
   0.880E+02 -.830E+02 -.684E+01   -.892E+02 0.838E+02 0.699E+01   0.121E+01 -.878E+00 -.141E+00
   0.898E+02 -.841E+02 0.908E+01   -.910E+02 0.850E+02 -.896E+01   0.125E+01 -.897E+00 -.116E+00
   0.880E+02 -.834E+02 -.696E+01   -.892E+02 0.842E+02 0.710E+01   0.121E+01 -.879E+00 -.140E+00
   0.954E+02 0.518E+02 0.979E+02   -.950E+02 -.500E+02 -.986E+02   -.367E+00 -.171E+01 0.649E+00
   0.827E+02 0.108E+03 -.314E+02   -.836E+02 -.108E+03 0.322E+02   0.929E+00 -.218E+00 -.761E+00
   0.950E+02 0.501E+02 0.980E+02   -.946E+02 -.484E+02 -.986E+02   -.367E+00 -.170E+01 0.644E+00
   0.825E+02 0.107E+03 -.313E+02   -.834E+02 -.107E+03 0.321E+02   0.931E+00 -.215E+00 -.764E+00
   0.912E+02 0.110E+03 0.204E+01   -.921E+02 -.110E+03 -.143E+01   0.935E+00 -.215E-01 -.607E+00
   0.886E+02 0.110E+03 -.150E+02   -.895E+02 -.110E+03 0.157E+02   0.932E+00 -.598E-01 -.665E+00
   0.914E+02 0.109E+03 0.191E+01   -.923E+02 -.109E+03 -.129E+01   0.936E+00 -.168E-01 -.604E+00
   0.886E+02 0.109E+03 -.150E+02   -.896E+02 -.109E+03 0.157E+02   0.932E+00 -.586E-01 -.663E+00
   -.692E+02 0.910E+02 0.368E+02   0.699E+02 -.924E+02 -.362E+02   -.682E+00 0.133E+01 -.658E+00
   -.697E+02 0.946E+02 -.562E+01   0.704E+02 -.957E+02 0.668E+01   -.708E+00 0.117E+01 -.107E+01
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 -----------------------------------------------------------------------------------------------
   0.479E+02 0.322E+02 0.365E+02   0.508E-12 -.249E-11 -.231E-11   -.478E+02 -.322E+02 -.364E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34558      1.40970      1.36378        -0.004886      0.003657     -0.004052
      1.28472      1.34390     10.38945        -0.000596      0.003690     -0.004226
      1.30897     10.38535      1.30249        -0.000871      0.002414     -0.003591
      1.24829     10.31957     10.32811        -0.001088      0.001985     -0.004460
     10.35186      1.36249      1.29312        -0.001316      0.001323     -0.009730
     10.29220      1.31291     10.34589         0.000513      0.003197      0.001590
     10.31537     10.33750      1.23182        -0.002204      0.002224     -0.007637
     10.25562     10.28825     10.28423         0.001970      0.001462      0.004821
      7.64775      7.68424      1.26050         0.002640      0.003295     -0.004756
      7.60708      7.60983     10.33159        -0.008580     -0.005437     -0.006840
      7.61070     16.65926      1.19881         0.005059      0.002030     -0.009621
      7.57039     16.58505     10.27055        -0.008203     -0.000503     -0.005320
     16.66159      7.64193      1.23398         0.000893      0.003333     -0.013013
     16.63026      7.57723     10.26601        -0.008414     -0.002496     -0.007104
     16.62588     16.61709      1.17270        -0.001670      0.001221     -0.014208
     16.59421     16.55256     10.20487        -0.008042     -0.003152     -0.006871
      7.69229      1.21447      7.61054        -0.000705     -0.010055     -0.001045
      7.68302      1.24310     16.61468         0.014148     -0.000122     -0.007291
      7.65633     10.18929      7.54890         0.000656     -0.016236     -0.006633
      7.64714     10.21827     16.55362         0.009726      0.000559     -0.005213
     16.74245      1.26377      7.54594        -0.001028     -0.003273     -0.001907
     16.69717      1.20684     16.56983         0.000287     -0.002247     -0.003853
     16.70573     10.23908      7.48464        -0.003210     -0.005604     -0.003390
     16.66058     10.18230     16.50856         0.001772     -0.003304     -0.002768
      1.36511      7.61251      7.73049         0.008358     -0.009305      0.009718
      1.30712      7.55164     16.75188        -0.002725     -0.003666      0.009146
      1.32867     16.58787      7.66915         0.007770     -0.008633      0.013602
      1.27087     16.52718     16.69059        -0.005102     -0.007959      0.006291
     10.40628      7.66822      7.69467         0.002337     -0.000370      0.005650
     10.32081      7.51571     16.69616        -0.006611     -0.006433      0.003709
     10.36985     16.64277      7.63377         0.002692      0.002250      0.013973
     10.28443     16.49092     16.63456        -0.006676     -0.007421      0.003503
      5.67255      5.82716      5.81191        -0.021831      0.006044     -0.005074
      5.71953      5.71767     14.84202         0.001838      0.001429     -0.008878
      5.63568     14.80272      5.75095        -0.022990      0.003076     -0.005896
      5.68312     14.69334     14.78059         0.001879     -0.001848     -0.006681
     14.79408      5.73946      5.76371        -0.005230      0.010653      0.003319
     14.73557      5.68324     14.78783        -0.000686      0.003880     -0.001952
     14.75792     14.71442      5.70263        -0.003818      0.007902      0.003481
     14.69937     14.65862     14.72655        -0.000978      0.002038     -0.002338
      3.03540      3.14950      5.79017         0.005134      0.001682      0.010299
      2.98992      3.08561     14.81663        -0.002524      0.006173     -0.009724
      2.99896     12.12501      5.72901         0.001750     -0.004887      0.003307
      2.95349     12.06133     14.75523        -0.001755      0.002715     -0.003904
     12.14706      3.06584      5.73451         0.001874     -0.005201     -0.003645
     12.00491      3.05061     14.76878        -0.004704      0.002366      0.005026
     12.11060     12.04031      5.67310         0.004670     -0.009842     -0.004288
     11.96866     12.02592     14.70757        -0.004416      0.000699      0.006029
      3.12398      5.71364      3.01939         0.003922      0.003185     -0.004775
      3.08741      5.64447     12.06161         0.004602     -0.006560     -0.005032
      3.08752     14.68934      2.95813         0.003615     -0.007817     -0.007200
      3.05102     14.62000     12.00038         0.003934     -0.005080     -0.002941
     12.15872      5.65808      2.98145        -0.007126      0.000035     -0.002122
     12.10112      5.63411     12.03602         0.005564      0.004897     -0.000744
     12.12251     14.63306      2.91980        -0.004501     -0.009457     -0.004598
     12.06466     14.60948     11.97489         0.006969      0.001608     -0.001548
      5.82132      3.07808      3.18850         0.010293      0.007460      0.020543
      5.77384      2.97581     12.24797        -0.003740      0.005307      0.018184
      5.78548     12.05344      3.12769         0.006225     -0.001569      0.013797
      5.73753     11.95136     12.18674        -0.003032      0.003910      0.024441
     14.85621      3.01220      3.12719         0.006217     -0.005182      0.003152
     14.78801      2.96325     12.17011         0.004664      0.006017      0.006058
     14.81978     11.98704      3.06596         0.005996     -0.007742      0.002529
     14.75157     11.93858     12.10877         0.004157      0.005208      0.004591
      2.06600      4.33267     17.98395         0.003950      0.006179      0.003712
      2.11274      4.40034      8.97087        -0.008613      0.000050     -0.004854
      2.02958     13.30800     17.92264         0.005131      0.002002      0.006375
      2.07653     13.37550      8.90965        -0.011795      0.000322     -0.004344
     11.06795      4.29513     17.93856         0.006246      0.002577     -0.004913
     11.15924      4.36097      8.96831        -0.000729     -0.019591     -0.002421
     11.03182     13.26971     17.87715         0.005705      0.003474     -0.005451
     11.12341     13.33534      8.90715        -0.002584     -0.016608     -0.005502
      6.75488      4.48613     -0.02890        -0.008579      0.001579     -0.001328
      6.66201      4.41036      9.03665        -0.004182      0.000635      0.020350
      6.71840     13.46106     -0.09027        -0.009928     -0.001660     -0.004245
      6.62559     13.38515      8.97547        -0.002749      0.002410      0.018479
     15.75887      4.44524     -0.08553         0.001537     -0.003141      0.006124
     15.71257      4.37416      8.94583         0.020246      0.009710     -0.011435
     15.72228     13.42015     -0.14674         0.002232     -0.004343      0.006541
     15.67606     13.34901      8.88470         0.020090      0.008964     -0.010582
      8.95380      2.14658      4.32122        -0.011835     -0.000032     -0.010602
      8.89065      2.12123     13.39390         0.005522     -0.005553      0.000308
      8.91804     11.12097      4.25998        -0.012732      0.002319     -0.012137
      8.85451     11.09651     13.33267         0.004103     -0.006426      0.000600
     17.95646      2.14044      4.31620         0.008667      0.005406      0.007658
     17.89953      2.07864     13.34039         0.020182     -0.012556      0.009198
     17.91980     11.11591      4.25500         0.011306      0.002092      0.008547
     17.86315     11.05412     13.27910         0.018927     -0.012565      0.011001
      8.94106      6.66228      4.37485         0.003189      0.009321      0.001141
      8.89473      6.55497     13.45104        -0.015413      0.008027      0.008660
      8.90410     15.63693      4.31391         0.005091      0.012928     -0.001654
      8.85825     15.53030     13.38975        -0.013332      0.007013      0.008069
     17.95074      6.58833      4.37001         0.005384     -0.002479      0.002783
     17.90105      6.52715     13.39500        -0.000341      0.003933      0.003147
     17.91459     15.56389      4.30877         0.002887     -0.005877      0.006106
     17.86470     15.50262     13.33381         0.001119      0.003681      0.004781
      4.40006      8.91811      2.14552        -0.015590      0.004010     -0.007178
      4.34816      8.83549     11.14966        -0.008164      0.010671     -0.005504
      4.36332     17.89425      2.08417        -0.016488     -0.000703     -0.007613
      4.31163     17.81133     11.08863        -0.007483      0.013666     -0.008347
     13.39937      8.86392      2.09688        -0.000386     -0.003803      0.004171
     13.36042      8.82483     11.09546        -0.007023      0.006215     -0.003128
     13.36370     17.83969      2.03513        -0.002113     -0.003501      0.004658
     13.32418     17.80053     11.03448        -0.004199      0.005813     -0.004181
      4.47127      8.92578      6.66525        -0.012273      0.015877      0.009237
      4.43005      8.85443     15.68704        -0.001154      0.010602      0.000673
      4.50734     -0.05007      6.72652        -0.012089      0.020342      0.013486
      4.46623     -0.12142     15.74839         0.000560      0.008959     -0.003339
     13.49944      8.86183      6.61200         0.021706     -0.006886     -0.018717
     13.43856      8.81626     15.63403        -0.000168      0.003202      0.002525
     13.46377     17.83786      6.55123         0.020341     -0.009403     -0.016077
     13.47506     -0.15973     15.69514        -0.000079      0.003097      0.002655
      4.45873      2.19430      0.00393         0.004961     -0.000870     -0.002727
      4.37943      2.13474      9.03625        -0.001823      0.005601     -0.001746
      4.42242     11.16962     -0.05730         0.004989     -0.003602     -0.000913
      4.34322     11.11002      8.97490        -0.004866      0.003116     -0.002454
     13.46155      2.14864     -0.04777         0.015004     -0.004948      0.016805
     13.40429      2.10144      8.97080         0.030449     -0.011272      0.012261
     13.42512     11.12357     -0.10856         0.014441     -0.005425      0.016449
     13.36773     11.07647      8.90930         0.030600     -0.011849      0.011060
      2.18334     -0.03680      4.46438        -0.007308     -0.001924      0.002154
      2.13851     -0.09738     13.48524         0.006748     -0.009634     -0.002540
      2.14701      8.93906      4.40320        -0.006320     -0.000331     -0.000356
      2.10224      8.87861     13.42391         0.005931     -0.009990     -0.000347
     11.09985     17.84671      4.29014         0.009534      0.002823     -0.002894
     11.13961     -0.12544     13.43587         0.009875     -0.013653      0.007423
     11.13553      8.87062      4.35122         0.010167      0.002473     -0.003141
     11.10349      8.85039     13.37459         0.006073     -0.012891      0.007946
      6.68864      8.92443      4.37738         0.009746      0.003556      0.003851
      6.63165      8.82997     13.40789         0.005378      0.005440     -0.013827
      6.72471     -0.05126      4.43854         0.007164      0.004973      0.003455
      6.59528     17.80597     13.34669         0.005119      0.004626     -0.014244
     15.69937      8.85985      4.32965        -0.012963     -0.000830      0.002253
     15.63970      8.80217     13.35291        -0.010385      0.001600     -0.008449
     15.66335     17.83582      4.26848        -0.011757     -0.001450      0.002667
     15.60356     17.77802     13.29172        -0.009135      0.001814     -0.007629
     -0.00172      4.45112      2.19312        -0.002020      0.000367      0.000522
     -0.05187      4.38628     11.22328         0.000623     -0.000049      0.002377
     -0.03816     13.42637      2.13190        -0.001742     -0.000762      0.001012
     -0.08814     13.36169     11.16212        -0.000929     -0.000755      0.002245
      9.00398      4.41504      2.14468         0.009488      0.006698      0.004969
      8.94875      4.35094     11.18019         0.003472     -0.003397     -0.009446
      8.96766     13.38979      2.08335         0.007813      0.000339      0.003462
      8.91240     13.32606     11.11890         0.005880     -0.003624     -0.009890
      8.85414      4.34543     15.69839         0.002535     -0.000737     -0.003469
      8.81781     13.32057     15.63707         0.002744     -0.001732     -0.003327
     17.91283      4.37077      6.62494        -0.006078     -0.001507      0.003330
     17.86206      4.30968     15.64335        -0.003906     -0.002169     -0.005127
     17.87657     13.34594      6.56372        -0.008315     -0.002106      0.004436
     17.82570     13.28503     15.58218        -0.004102     -0.003575     -0.004611
      4.43887      6.62946      8.91851        -0.000011     -0.003032      0.003063
      4.38599      6.58542     17.94726        -0.005025      0.003486      0.002297
      4.40233     15.60497      8.85745        -0.000086     -0.002288      0.002201
      4.34942     15.56090     17.88588        -0.003697      0.001285      0.001543
     13.47188      6.60009      8.88495        -0.006647      0.000719     -0.000204
     13.39261      6.54065     17.89698        -0.003318      0.006095     -0.001031
     13.43568     15.57541      8.82403        -0.006639     -0.002301      0.000738
     13.35646     15.51594     17.83539        -0.003958      0.003722     -0.001448
      0.16837      0.18000      0.15249        -0.006275     -0.000990     -0.000063
      0.11485      0.11500      9.17176         0.000703      0.000301      0.000318
      0.13165      9.15596      0.09126        -0.004377     -0.000163      0.001406
      0.07837      9.09096      9.11052        -0.001310     -0.000423     -0.001173
      9.16594      0.14058      0.08519         0.005418      0.002870      0.001832
      9.10825      0.08447      9.12782        -0.001958      0.001127     -0.001594
      9.12981      9.11616      0.02441         0.004907      0.003944      0.002360
      9.07189      9.06018      9.06608         0.000799      0.001810     -0.000901
      4.43464      4.44372      4.45826         0.005159      0.009366      0.010630
      4.39777      4.36488     13.49457         0.002382      0.000533     -0.010754
      4.39810     13.41901      4.39708         0.005250      0.006609      0.008647
      4.36145     13.34041     13.43323         0.002059      0.000277     -0.008464
     13.48022      4.37751      4.40684        -0.008700     -0.003907      0.004495
     13.40658      4.33627     13.44101        -0.005326     -0.000733     -0.001558
     13.44411     13.35213      4.34531        -0.010252     -0.007091      0.007243
     13.37028     13.31157     13.37988        -0.005503     -0.002443     -0.003094
      3.23241      3.22536      7.99958         0.006805     -0.004820      0.006440
      3.18155      3.14380     17.02595         0.001192      0.008775     -0.004628
      3.19592     12.20036      7.93832         0.003321     -0.004261      0.003157
      3.14497     12.11893     16.96464         0.004372      0.004694      0.000895
     12.22665      3.19932      7.94224        -0.006435      0.012288      0.008830
     12.17523      3.10278     16.98174         0.012299     -0.008698     -0.011743
     12.19015     12.17408      7.88136        -0.004150      0.006165     -0.002858
     12.13907     12.07744     16.92053         0.011899     -0.011107     -0.012651
      5.63188      5.63260      8.05928         0.006791     -0.018899      0.015938
      5.59239      5.61111     17.09517        -0.001242      0.001761     -0.001436
      5.59510     14.60743      7.99835         0.003339     -0.013246      0.013272
      5.55579     14.58634     17.03389        -0.000444     -0.002534     -0.000421
     14.65244      5.61537      8.01447        -0.001998     -0.003026      0.004023
     14.58843      5.56210     17.03552        -0.005905     -0.003999      0.003952
     14.61636     14.59071      7.95359        -0.003201     -0.007101      0.003585
     14.55220     14.53713     16.97412        -0.005693     -0.006004      0.003250
      5.63993      3.31297      0.98408        -0.004589      0.018453      0.002159
      5.55128      3.25636     10.04355         0.004498      0.018146     -0.003926
      5.60378     12.28801      0.92308        -0.008654      0.011967     -0.000999
      5.51485     12.23147      9.98234         0.004259      0.016545      0.002974
     14.64219      3.27103      0.92673        -0.007607      0.004462      0.005304
     14.58340      3.21158      9.95960        -0.005410      0.008331     -0.001144
     14.60561     12.24599      0.86554        -0.006214      0.003164      0.006569
     14.54689     12.18599      9.89787        -0.003836      0.009013      0.002600
      3.24847      5.76473      0.76372        -0.008957      0.012994     -0.002614
      3.19493      5.71096      9.79419        -0.008555      0.002548     -0.016509
      3.21211     14.74011      0.70246        -0.010653      0.006753     -0.004658
      3.15853     14.68621      9.73305        -0.009452      0.005487     -0.015496
     12.25034      5.72478      0.71833         0.000522      0.015167     -0.004166
     12.23917      5.66487      9.77091        -0.019092      0.000039     -0.019731
     12.21447     14.69940      0.65655         0.000949      0.013326     -0.003841
     12.20275     14.63933      9.70924        -0.012494      0.003869     -0.014566
      8.05669      3.30786      3.15960         0.014197     -0.005233      0.006127
      7.99779      3.23696     12.17100         0.008057      0.003765     -0.006014
      8.02086     12.28170      3.09797         0.015133     -0.007945      0.004670
      7.96141     12.21225     12.10977         0.011469      0.000905     -0.004158
     17.07462      3.25410      3.08995        -0.016212      0.008685     -0.013214
     17.01339      3.19541     12.11795        -0.000026      0.004842     -0.005962
     17.03818     12.22914      3.02849        -0.016476      0.006966     -0.013735
     16.97703     12.17076     12.05668        -0.002222      0.004888     -0.006573
      7.94103      5.54889      5.62114         0.009234      0.013588     -0.024412
      7.95527      5.48136     14.68078         0.002950     -0.003148     -0.003753
      7.90468     14.52297      5.55981         0.003952      0.006867     -0.019030
      7.91898     14.45671     14.61957         0.002379     -0.005546     -0.002891
     17.02266      5.51326      5.60683        -0.012631     -0.017016      0.001128
     16.96793      5.45256     14.63002        -0.003516     -0.002899     -0.001878
     16.98649     14.48839      5.54547        -0.013402     -0.019171      0.001331
     16.93165     14.42790     14.56880        -0.003422     -0.003850     -0.001892
      0.89124      5.59261      3.22984         0.005246      0.001969      0.006627
      0.84438      5.52852     12.25741         0.005497     -0.004863      0.004400
      0.85475     14.56791      3.16874         0.005847     -0.003606      0.003459
      0.80806     14.50390     12.19636         0.004929     -0.005689      0.004182
      9.90538      5.54043      3.19834        -0.006244      0.004578      0.006463
      9.85158      5.49485     12.20075        -0.003604     -0.013325     -0.005546
      9.86890     14.51486      3.13722        -0.003711      0.000614      0.005512
      9.81514     14.46993     12.13950        -0.002670     -0.013565     -0.004403
      0.78669      3.23889      5.75870         0.001854      0.002524      0.006927
      0.73657      3.17686     14.77955        -0.006489     -0.008064      0.003760
      0.75030     12.21407      5.69758         0.001121     -0.001907      0.004061
      0.70016     12.15227     14.71833        -0.006295     -0.009324      0.004772
      9.86139      3.22035      5.65261        -0.007652     -0.010139     -0.000530
      9.74390      3.14413     14.72914        -0.006951     -0.001478      0.010843
      9.82489     12.19417      5.59173        -0.004430     -0.012814      0.001143
      9.70776     12.11931     14.66793        -0.007480     -0.002874      0.010882
      3.26594      7.90536      3.28398         0.001253      0.013230      0.021174
      3.20832      7.84150     12.29685         0.000755     -0.006655      0.002389
      3.22923     16.88129      3.22254         0.001231      0.005017      0.020473
      3.17183     16.81723     12.23559         0.000135     -0.006028      0.001826
     12.26578      7.84745      3.23801        -0.009273     -0.002826      0.011185
     12.20550      7.83129     12.23415         0.005927     -0.007882     -0.003703
     12.22991     16.82269      3.17642        -0.006862     -0.000389      0.009648
     12.16917     16.80692     12.17292         0.003729     -0.010258     -0.001469
      5.75279      8.05229      5.59511         0.015980     -0.002607      0.010990
      5.67920      7.95466     14.61180         0.004744     -0.000089     -0.003802
      5.71596     17.02825      5.53374         0.016234     -0.003899      0.013590
      5.64281     16.93058     14.55061         0.004955     -0.000850     -0.004936
     14.75010      7.97448      5.53119         0.000526      0.005423      0.004320
     14.67915      7.91880     14.54778         0.001828      0.006459     -0.002058
     14.71453     16.95031      5.47047         0.001936      0.002195      0.004166
     14.64296     16.89448     14.48649         0.003133      0.004842     -0.001898
      3.27794      0.94114      5.67650        -0.000713      0.003790     -0.002027
      3.24049      0.87633     14.69236         0.003143      0.001627     -0.013292
      3.24194      9.91697      5.61527        -0.004910     -0.002100     -0.010210
      3.20420      9.85222     14.63106         0.004981      0.000530     -0.009528
     12.26225      0.85801      5.64626        -0.014086      0.003971     -0.006300
     12.23399      0.83865     14.65280         0.003371      0.001672     -0.006462
     12.22508      9.83299      5.58466        -0.014383      0.006042     -0.005893
     12.19753      9.81431     14.59157         0.004204      0.002056     -0.006282
      5.73020      0.82561      3.25779         0.002859      0.003242     -0.003111
      5.68982      0.71985     12.26066         0.000984     -0.008859     -0.011852
      5.69461      9.80132      3.19663        -0.004611     -0.001121     -0.009398
      5.65353      9.69570     12.19940         0.002910     -0.010337     -0.008474
     14.73903      0.75972      3.20482        -0.006482     -0.005064     -0.004118
     14.68935      0.70869     12.22264         0.002768     -0.010564     -0.006087
     14.70196      9.73534      3.14383        -0.005750     -0.005778     -0.002283
     14.65280      9.68441     12.16116         0.003134     -0.010357     -0.004534
      7.68009      7.74083      3.50063         0.017236     -0.001082      0.023141
      7.63496      7.63727     12.55785         0.000514      0.005003     -0.002379
      7.64313     16.71650      3.43925         0.017940     -0.003448      0.023978
      7.59855     16.61299     12.49684        -0.000341      0.005010     -0.002677
     16.70157      7.67540      3.46863         0.002969      0.004828      0.012507
     16.64480      7.61273     12.50030        -0.000817      0.008308      0.005399
     16.66545     16.65107      3.40754         0.001570      0.003965      0.010774
     16.60860     16.58834     12.43920        -0.000771      0.008405      0.005430
      1.17195      1.17043      3.37342         0.001414     -0.000105      0.012033
      1.11561      1.10705     12.39972        -0.000826      0.004764     -0.003990
      1.13538     10.14616      3.31209         0.005713     -0.005559      0.016042
      1.07924     10.08286     12.33828        -0.001637      0.003448     -0.002359
     10.15297      1.09371      3.29389         0.000756      0.008283      0.021393
     10.11174      1.07822     12.34898         0.006695      0.003616     -0.012450
     10.11631     10.06831      3.23255         0.003692      0.004821      0.016256
     10.07533     10.05363     12.28750         0.009073      0.002353     -0.014501
      1.09081      7.79268      5.49105        -0.007956      0.009726     -0.004292
      1.04254      7.73296     14.51128        -0.011808      0.006857     -0.001863
      1.05460     16.76837      5.42973        -0.010343      0.005905      0.000200
      1.00626     16.70862     14.44998        -0.012752      0.004866     -0.002226
     10.04651      7.75227      5.46941        -0.019781      0.002376     -0.005808
     10.04882      7.68842     14.45508        -0.000206      0.017299      0.012764
     10.01014     16.72770      5.40836        -0.019379      0.001624     -0.006909
     10.01248     16.66400     14.39365        -0.001916      0.014140      0.012133
      7.69973      1.15491      5.31292         0.011950      0.022010     -0.004839
      7.61741      1.08853     14.32206        -0.009415      0.005416     -0.006228
      7.66442     10.12996      5.25170         0.008564      0.015999     -0.004776
      7.58115     10.06411     14.26102        -0.008391      0.005044     -0.005695
     16.69196      1.10622      5.25274        -0.015379      0.003052     -0.005383
     16.63496      1.04471     14.27863        -0.011262      0.001870     -0.008505
     16.65521     10.08188      5.19158        -0.015438      0.001907     -0.006385
     16.59844     10.02043     14.21744        -0.011707      0.002690     -0.008497
      3.61725      7.57291      7.65714        -0.000962     -0.006375     -0.010925
      3.54694      7.55184     16.71741         0.012872      0.007773     -0.007854
      3.58090     16.54874      7.59600        -0.000938     -0.007228     -0.006792
      3.51060     16.52748     16.65592         0.011546      0.002443     -0.007766
     12.62428      7.55997      7.65654         0.006557     -0.005579     -0.008333
     12.55774      7.51276     16.66691         0.009443      0.002483     -0.005069
     12.58832     16.53578      7.59600         0.004540     -0.006158     -0.009861
     12.52163     16.48816     16.60533         0.009226      0.000806     -0.005526
      3.35323      1.15039      1.17801         0.012502     -0.002917     -0.004745
      3.28562      1.06089     10.18637        -0.004710     -0.002651     -0.010409
      3.31667     10.12589      1.11692         0.021225     -0.005052     -0.003913
      3.24902     10.03629     10.12489        -0.006988     -0.005261     -0.009685
     12.35632      1.10069      1.12165         0.005266      0.001554     -0.006568
     12.28859      1.03660     10.11899        -0.001315      0.006732     -0.010932
     12.31970     10.07613      1.06082         0.002372      0.000942     -0.005349
     12.25238     10.01212     10.05718        -0.008931      0.005110     -0.009163
      5.48651      1.09258      7.89087         0.017291      0.010620      0.014409
      5.45691      1.02955     16.90144         0.004788     -0.002501      0.001235
      5.45052     10.06810      7.82960         0.020983      0.005703      0.010267
      5.42102     10.00499     16.84030        -0.000537     -0.000456      0.006255
     14.50072      1.08444      7.79632         0.002148      0.002667      0.008387
     14.46492      0.99692     16.84095        -0.005547     -0.008001      0.005055
     14.46381     10.05980      7.73488         0.003352      0.000932      0.005042
     14.42854      9.97238     16.78009        -0.004914     -0.009123      0.004994
      5.36861      7.69695      1.08522        -0.007327     -0.001724      0.004468
      5.33312      7.62200     10.08218         0.002414     -0.014371     -0.003926
      5.33162     16.67294      1.02384        -0.003364     -0.010051     -0.000793
      5.29643     16.59754     10.02120         0.001068     -0.010634     -0.002766
     14.37821      7.64684      1.03493        -0.013108     -0.002105      0.005823
     14.35038      7.60341     10.04964        -0.001313     -0.001763     -0.004775
     14.34213     16.62224      0.97324        -0.010255     -0.004429      0.004126
     14.31428     16.57887      9.98855        -0.002532     -0.004129     -0.002384
      7.73534      3.47722      7.72461        -0.002702     -0.021124      0.018334
      7.68371      3.47532     16.71267         0.003119     -0.007813     -0.001181
      7.69906     12.45189      7.66355        -0.000534     -0.028279      0.016805
      7.64737     12.45036     16.65120         0.000868     -0.008988      0.001350
     16.74458      3.49466      7.63660        -0.004299      0.001569      0.009590
     16.69260      3.43805     16.65659        -0.006569      0.000930      0.004865
     16.70816     12.46979      7.57537        -0.005032      0.001381      0.008693
     16.65622     12.41331     16.59541        -0.005247      0.000447      0.004497
      1.15657      3.46966      1.23094         0.002758     -0.002694     -0.000278
      1.10317      3.40408     10.25585         0.002097     -0.004445      0.012565
      1.12014     12.44508      1.16981         0.006290     -0.004482     -0.003021
      1.06683     12.37946     10.19469        -0.000107     -0.004166      0.013122
     10.15344      3.42566      1.18454        -0.003586      0.003504      0.012342
     10.09503      3.36805     10.19981         0.007240      0.002886     -0.004410
     10.11721     12.40053      1.12321        -0.003168      0.000273      0.011783
     10.05917     12.34373     10.13817         0.002336     -0.006268      0.004217
      7.90923      5.40898      1.15607         0.015752      0.003490      0.001651
      7.86089      5.33112     10.15962        -0.000661      0.007152     -0.006030
      7.87267     14.38370      1.09473         0.016429      0.000132      0.001701
      7.82406     14.30599     10.09863         0.005240      0.010762     -0.002169
     16.91602      5.36710      1.09334         0.000535      0.004881     -0.005555
     16.86765      5.30216     10.12032         0.003308     -0.001562     -0.000333
     16.87958     14.34219      1.03204        -0.000025      0.002262     -0.006880
     16.83129     14.27747     10.05911         0.001002     -0.005150     -0.001206
      1.06898      5.34618      7.71348         0.001739      0.002278     -0.004277
      1.02245      5.28078     16.73121        -0.002860      0.003649     -0.012748
      1.03279     14.32134      7.65223        -0.000278      0.001863     -0.004991
      0.98623     14.25615     16.66988        -0.003178      0.001517     -0.012638
     10.06604      5.36896      7.71510         0.000562     -0.005145      0.008256
     10.02180      5.24638     16.68684         0.000242      0.001555     -0.011461
     10.02986     14.34296      7.65451        -0.000295     -0.006517      0.004703
      9.98558     14.22134     16.62550         0.001483     -0.000838     -0.010550
      8.90615      4.41342      6.67162        -0.006871     -0.007231      0.013878
      8.86984     13.38758      6.61069        -0.003794     -0.009490      0.011311
 -----------------------------------------------------------------------------------
    total drift:                                0.110644     -0.036531      0.078875


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.10552632 eV

  energy  without entropy=    -2609.03702255  energy(sigma->0) =    -2609.07127444
 
 d Force = 0.3779184E-02[ 0.227E-02, 0.529E-02]  d Energy = 0.3565447E-02 0.214E-03
 d Force = 0.3146663E+01[ 0.314E+01, 0.315E+01]  d Ewald  = 0.1259983E+02-0.945E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0628: real time    1.1738


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003565  1 .order   -0.003838   -0.005410   -0.002265
  (g-gl).g = 0.626E-02      g.g   = 0.619E-02  gl.gl    = 0.806E-02
 g(Force)  = 0.599E-02   g(Stress)= 0.196E-03 ortho     = 0.129E-03
 gamma     =   0.77683
 trial     =   0.86034
 opt step  =   1.48017  (harmonic =   1.48017) maximal distance =0.00377361
 next E    = -2609.106615   (d E  =  -0.00465)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4309: real time    0.5007
    FEWALD:  cpu time    0.0290: real time    0.0309
    GENKIN:  cpu time    0.1140: real time    0.1136
    ORTHCH:  cpu time  126.2038: real time  129.2228
    CHARGE:  cpu time   15.0697: real time   15.0784
     LOOP+:  cpu time11457.8001: real time11694.1993


--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0240
    SETDIJ:  cpu time    0.0710: real time    0.0743
    TRIAL :  cpu time  496.5675: real time  502.0074
    CORREC:  cpu time  114.3866: real time  120.0286
    CHARGE:  cpu time   15.0247: real time   15.0625
    --------------------------------------------
      LOOP:  cpu time  627.8006: real time  638.9339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1825123E+00  (-0.1058098E+00)
 number of electron    2882.0000186 magnetization     318.0000063
 augmentation part      857.9225178 magnetization     201.5112089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123293.71088124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.75063461
  PAW double counting   =    309799.23955784  -316208.68972904
  entropy T*S    EENTRO =        -0.06900645
  eigenvalues    EBANDS =    -40483.50674852
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.92293088 eV

  energy without entropy =    -2608.85392443  energy(sigma->0) =    -2608.88842765


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0266
    SETDIJ:  cpu time    0.0650: real time    0.0667
    TRIAL :  cpu time  493.6080: real time  502.1454
    CORREC:  cpu time  118.5400: real time  119.7860
    CHARGE:  cpu time   15.0897: real time   15.1007
    --------------------------------------------
      LOOP:  cpu time  628.3445: real time  638.1775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060653E+00  (-0.2728209E-01)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9168387 magnetization     201.5100755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123276.12724898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.97257218
  PAW double counting   =    309768.37162714  -316175.53375289
  entropy T*S    EENTRO =        -0.06805104
  eigenvalues    EBANDS =    -40502.70592646
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.02899621 eV

  energy without entropy =    -2608.96094517  energy(sigma->0) =    -2608.99497069


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0251
    SETDIJ:  cpu time    0.0670: real time    0.0671
    TRIAL :  cpu time  595.4795: real time  600.9416
    CORREC:  cpu time  114.3566: real time  119.9267
    CHARGE:  cpu time   15.0957: real time   15.1044
    --------------------------------------------
      LOOP:  cpu time  726.0206: real time  737.1122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2699667E-01  (-0.2886283E-01)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9539686 magnetization     201.5120053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123275.17058249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.90222900
  PAW double counting   =    309768.56820964  -316175.72550958
  entropy T*S    EENTRO =        -0.06928502
  eigenvalues    EBANDS =    -40503.62502767
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.05599288 eV

  energy without entropy =    -2608.98670786  energy(sigma->0) =    -2609.02135037


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0388: real time    1.0477
    SETDIJ:  cpu time    0.0670: real time    0.0664
    TRIAL :  cpu time  490.7334: real time  502.5724
    CORREC:  cpu time  109.9173: real time  119.9406
    CHARGE:  cpu time   15.1397: real time   15.1703
    --------------------------------------------
      LOOP:  cpu time  616.9012: real time  638.8496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2882496E-01  (-0.9823792E-02)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9707203 magnetization     201.5136147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123280.37877225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.10854939
  PAW double counting   =    309785.32697244  -316193.52596476
  entropy T*S    EENTRO =        -0.06817771
  eigenvalues    EBANDS =    -40497.60905690
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08481784 eV

  energy without entropy =    -2609.01664013  energy(sigma->0) =    -2609.05072899


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0256
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  491.1593: real time  502.0588
    CORREC:  cpu time  114.5666: real time  120.1693
    CHARGE:  cpu time   14.9937: real time   15.0209
    --------------------------------------------
      LOOP:  cpu time  621.8145: real time  638.3975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9778845E-02  (-0.5455075E-02)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9752482 magnetization     201.5138766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123283.26864444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25151387
  PAW double counting   =    309792.02799085  -316200.49120976
  entropy T*S    EENTRO =        -0.06855582
  eigenvalues    EBANDS =    -40494.60880876
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09459669 eV

  energy without entropy =    -2609.02604087  energy(sigma->0) =    -2609.06031878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0264
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  490.7164: real time  501.7570
    CORREC:  cpu time  109.9753: real time  120.0644
    CHARGE:  cpu time   15.0557: real time   15.1138
    --------------------------------------------
      LOOP:  cpu time  616.8372: real time  638.0756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5441586E-02  (-0.2647879E-02)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9715586 magnetization     201.5132547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123284.02022337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.31975243
  PAW double counting   =    309793.47912488  -316201.87798134
  entropy T*S    EENTRO =        -0.06874955
  eigenvalues    EBANDS =    -40493.99489431
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10003827 eV

  energy without entropy =    -2609.03128872  energy(sigma->0) =    -2609.06566350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0264
    SETDIJ:  cpu time    0.0670: real time    0.0668
    TRIAL :  cpu time  489.2556: real time  502.5343
    CORREC:  cpu time  110.0753: real time  120.1207
    CHARGE:  cpu time   15.1547: real time   15.1780
    --------------------------------------------
      LOOP:  cpu time  615.5744: real time  638.9741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2650993E-02  (-0.1250960E-02)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9673340 magnetization     201.5125159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123283.43333881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.31232664
  PAW double counting   =    309791.46807885  -316199.68394322
  entropy T*S    EENTRO =        -0.06869897
  eigenvalues    EBANDS =    -40494.75980243
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10268926 eV

  energy without entropy =    -2609.03399030  energy(sigma->0) =    -2609.06833978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0378: real time    1.0456
    SETDIJ:  cpu time    0.0650: real time    0.0667
    TRIAL :  cpu time  490.8614: real time  502.4407
    CORREC:  cpu time  118.7080: real time  120.0127
    CHARGE:  cpu time   14.9587: real time   14.9828
    --------------------------------------------
      LOOP:  cpu time  625.6379: real time  638.6003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251023E-02  (-0.9860943E-03)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9644378 magnetization     201.5120912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123282.70061750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.27424647
  PAW double counting   =    309789.49702995  -316197.62442808
  entropy T*S    EENTRO =        -0.06836561
  eigenvalues    EBANDS =    -40495.54421142
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10394029 eV

  energy without entropy =    -2609.03557468  energy(sigma->0) =    -2609.06975748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0515
    SETDIJ:  cpu time    0.0680: real time    0.0682
    TRIAL :  cpu time  490.9384: real time  501.9345
    CORREC:  cpu time  110.0513: real time  120.0076
    CHARGE:  cpu time   15.0967: real time   15.1250
    --------------------------------------------
      LOOP:  cpu time  617.1762: real time  638.2327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9857793E-03  (-0.5131617E-03)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9647150 magnetization     201.5121431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123282.23064545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.23327360
  PAW double counting   =    309788.17093460  -316196.29211308
  entropy T*S    EENTRO =        -0.06866533
  eigenvalues    EBANDS =    -40495.98074939
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10492607 eV

  energy without entropy =    -2609.03626074  energy(sigma->0) =    -2609.07059340


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0257
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  492.3721: real time  502.2692
    CORREC:  cpu time  118.5000: real time  119.8681
    CHARGE:  cpu time   15.0537: real time   15.1243
    --------------------------------------------
      LOOP:  cpu time  627.0167: real time  638.4054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5127735E-03  (-0.3156012E-03)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9660670 magnetization     201.5124647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123282.19154263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.22156167
  PAW double counting   =    309788.05555807  -316196.22759336
  entropy T*S    EENTRO =        -0.06867513
  eigenvalues    EBANDS =    -40495.95749652
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10543884 eV

  energy without entropy =    -2609.03676371  energy(sigma->0) =    -2609.07110128


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0273
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  492.6961: real time  501.7415
    CORREC:  cpu time  118.7499: real time  120.0293
    CHARGE:  cpu time   14.9777: real time   14.9979
    --------------------------------------------
      LOOP:  cpu time  627.5156: real time  637.9120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3153578E-03  (-0.3122108E-03)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9682042 magnetization     201.5129466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123282.35408378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.22714106
  PAW double counting   =    309788.04250454  -316196.25324074
  entropy T*S    EENTRO =        -0.06854319
  eigenvalues    EBANDS =    -40495.76213942
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10575420 eV

  energy without entropy =    -2609.03721101  energy(sigma->0) =    -2609.07148261


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0263
    SETDIJ:  cpu time    0.0670: real time    0.0667
    TRIAL :  cpu time  494.2369: real time  502.0993
    CORREC:  cpu time  114.5986: real time  120.2095
    CHARGE:  cpu time   15.1067: real time   15.1223
    --------------------------------------------
      LOOP:  cpu time  625.0730: real time  638.6859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3119185E-03  (-0.1175052E-03)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9688749 magnetization     201.5130605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123282.57928355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.24545242
  PAW double counting   =    309787.80500725  -316196.03490135
  entropy T*S    EENTRO =        -0.06857729
  eigenvalues    EBANDS =    -40495.53653696
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10606612 eV

  energy without entropy =    -2609.03748883  energy(sigma->0) =    -2609.07177747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0244
    SETDIJ:  cpu time    0.0660: real time    0.0670
    TRIAL :  cpu time  490.6554: real time  501.8533
    CORREC:  cpu time  110.1223: real time  120.2286
    CHARGE:  cpu time   14.9997: real time   15.0773
    --------------------------------------------
      LOOP:  cpu time  616.8622: real time  638.2977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1173993E-03  (-0.7732711E-04)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9691534 magnetization     201.5130358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123282.60455246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25303502
  PAW double counting   =    309787.54232076  -316195.76166690
  entropy T*S    EENTRO =        -0.06862747
  eigenvalues    EBANDS =    -40495.52948190
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10618352 eV

  energy without entropy =    -2609.03755604  energy(sigma->0) =    -2609.07186978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0138: real time    1.0198
    SETDIJ:  cpu time    0.0660: real time    0.0672
    TRIAL :  cpu time  491.5983: real time  502.0091
    CORREC:  cpu time  118.8079: real time  120.1148
    EDDIAG:  cpu time   90.2773: real time   92.2403
    CHARGE:  cpu time   15.3367: real time   15.3898
    --------------------------------------------
      LOOP:  cpu time  717.1130: real time  730.8958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7741468E-04  (-0.5218125E-04)
 number of electron    2882.0000186 magnetization     318.0000062
 augmentation part      857.9691389 magnetization     201.5129175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.79446955
  Ewald energy   TEWEN  =   -170680.42198185
  -Hartree energ DENC   =   -123282.58895334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25569242
  PAW double counting   =    309787.37172684  -316195.58109419
  entropy T*S    EENTRO =        -0.06857874
  eigenvalues    EBANDS =    -40495.55774445
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10626093 eV

  energy without entropy =    -2609.03768219  energy(sigma->0) =    -2609.07197156


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.6179


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6783       2 -43.6607       3 -43.6764       4 -43.6592       5 -43.6865
       6 -43.7425       7 -43.6896       8 -43.7487       9 -45.9905      10 -46.0449
      11 -45.9908      12 -46.0458      13 -45.9411      14 -45.9211      15 -45.9420
      16 -45.9209      17 -46.0824      18 -45.8477      19 -46.0845      20 -45.8478
      21 -45.8501      22 -45.8290      23 -45.8517      24 -45.8283      25 -45.9022
      26 -45.8580      27 -45.9035      28 -45.8589      29 -46.0356      30 -45.8670
      31 -46.0338      32 -45.8669      33 -45.8891      34 -45.6685      35 -45.8915
      36 -45.6697      37 -45.6641      38 -45.6302      39 -45.6659      40 -45.6304
      41 -45.5730      42 -45.5297      43 -45.5714      44 -45.5290      45 -45.7137
      46 -45.5616      47 -45.7191      48 -45.5620      49 -45.6148      50 -45.6221
      51 -45.6162      52 -45.6226      53 -45.6655      54 -45.6372      55 -45.6644
      56 -45.6398      57 -45.6723      58 -45.6145      59 -45.6723      60 -45.6141
      61 -45.5710      62 -45.5857      63 -45.5706      64 -45.5882      65 -82.4178
      66 -82.3912      67 -82.4171      68 -82.3904      69 -82.4207      70 -82.4616
      71 -82.4206      72 -82.4706      73 -82.3930      74 -82.4843      75 -82.3920
      76 -82.4832      77 -82.3521      78 -82.3491      79 -82.3529      80 -82.3514
      81 -82.4653      82 -82.3941      83 -82.4708      84 -82.3957      85 -82.3678
      86 -82.3529      87 -82.3672      88 -82.3530      89 -82.4000      90 -82.3977
      91 -82.3893      92 -82.3983      93 -82.3732      94 -82.3606      95 -82.3736
      96 -82.3612      97 -82.3961      98 -82.3556      99 -82.3988     100 -82.3576
     101 -82.3085     102 -82.3331     103 -82.3034     104 -82.3284     105 -82.3911
     106 -82.3627     107 -82.3928     108 -82.3642     109 -82.3204     110 -82.3519
     111 -82.3144     112 -82.3500     113 -82.3843     114 -82.3073     115 -82.3807
     116 -82.3043     117 -82.3524     118 -82.2998     119 -82.3546     120 -82.3069
     121 -82.3762     122 -82.3502     123 -82.3728     124 -82.3488     125 -82.2286
     126 -82.3499     127 -82.2402     128 -82.3524     129 -76.4707     130 -76.3799
     131 -76.4686     132 -76.3797     133 -76.3516     134 -76.3450     135 -76.3493
     136 -76.3438     137 -76.4244     138 -76.4122     139 -76.4243     140 -76.4128
     141 -76.5065     142 -76.5124     143 -76.5060     144 -76.5149     145 -76.3794
     146 -76.3794     147 -76.3572     148 -76.3482     149 -76.3575     150 -76.3489
     151 -76.4410     152 -76.3868     153 -76.4425     154 -76.3874     155 -76.3856
     156 -76.3588     157 -76.3848     158 -76.3574     159 -71.2514     160 -71.2560
     161 -71.2510     162 -71.2567     163 -71.2842     164 -71.4238     165 -71.2880
     166 -71.4290     167 -71.2915     168 -71.1999     169 -71.2916     170 -71.2003
     171 -71.2628     172 -71.2005     173 -71.2632     174 -71.2018     175 -72.3827
     176 -72.3893     177 -72.3821     178 -72.3881     179 -72.4480     180 -72.3755
     181 -72.4545     182 -72.3767     183 -72.4566     184 -72.3305     185 -72.4568
     186 -72.3299     187 -72.3012     188 -72.2908     189 -72.3019     190 -72.2906
     191 -72.3787     192 -72.4397     193 -72.3775     194 -72.4397     195 -72.3414
     196 -72.3400     197 -72.3429     198 -72.3436     199 -72.3600     200 -72.3574
     201 -72.3599     202 -72.3578     203 -72.3558     204 -72.4506     205 -72.3543
     206 -72.4531     207 -72.4197     208 -72.3116     209 -72.4199     210 -72.3129
     211 -72.2785     212 -72.2553     213 -72.2789     214 -72.2562     215 -73.0409
     216 -72.2886     217 -73.0415     218 -72.2894     219 -72.2692     220 -72.2554
     221 -72.2686     222 -72.2560     223 -72.2850     224 -72.2636     225 -72.2859
     226 -72.2645     227 -72.3857     228 -72.3248     229 -72.3821     230 -72.3259
     231 -72.3190     232 -72.3030     233 -72.3186     234 -72.3028     235 -73.0758
     236 -72.3363     237 -73.0794     238 -72.3374     239 -72.3851     240 -72.3454
     241 -72.3861     242 -72.3464     243 -72.3354     244 -72.3473     245 -72.3293
     246 -72.3452     247 -72.4048     248 -72.3107     249 -72.4042     250 -72.3104
     251 -72.3042     252 -72.2884     253 -72.3005     254 -72.2870     255 -72.4102
     256 -72.3690     257 -72.4090     258 -72.3680     259 -72.3878     260 -72.3662
     261 -72.3951     262 -72.3688     263 -72.3759     264 -72.3312     265 -72.3763
     266 -72.3311     267 -72.3082     268 -72.2962     269 -72.3124     270 -72.2999
     271 -72.4346     272 -72.3400     273 -72.4295     274 -72.3400     275 -72.2973
     276 -72.2799     277 -72.2962     278 -72.2798     279 -72.3999     280 -72.3774
     281 -72.3987     282 -72.3773     283 -72.4758     284 -72.4172     285 -72.4831
     286 -72.4198     287 -72.3509     288 -72.3289     289 -72.3513     290 -72.3294
     291 -72.4216     292 -72.3611     293 -72.4137     294 -72.3602     295 -72.4654
     296 -72.3329     297 -72.4700     298 -72.3335     299 -72.2972     300 -72.2812
     301 -72.2988     302 -72.2818     303 -72.4076     304 -72.3377     305 -72.4090
     306 -72.3389     307 -72.3651     308 -72.3218     309 -72.3607     310 -72.3197
     311 -72.4106     312 -72.4024     313 -72.4082     314 -72.4012     315 -72.3708
     316 -72.3948     317 -72.3753     318 -72.4009     319 -72.4159     320 -72.3550
     321 -72.4159     322 -72.3537     323 -72.3479     324 -72.3325     325 -72.3520
     326 -72.3346     327 -72.3097     328 -72.3148     329 -72.3099     330 -72.3154
     331 -72.2521     332 -72.2761     333 -72.2504     334 -72.2736     335 -73.1023
     336 -72.3166     337 -73.1070     338 -72.3163     339 -72.2803     340 -72.2803
     341 -72.2822     342 -72.2813     343 -72.4005     344 -72.3842     345 -72.3998
     346 -72.3842     347 -72.4259     348 -72.5304     349 -72.4266     350 -72.5368
     351 -72.2970     352 -72.4142     353 -72.2968     354 -72.4152     355 -72.2429
     356 -72.2366     357 -72.2425     358 -72.2365     359 -72.2877     360 -72.2907
     361 -72.2877     362 -72.2913     363 -73.0497     364 -72.3041     365 -73.0507
     366 -72.3028     367 -79.0426     368 -79.0449
 
 
 
 E-fermi :   2.8577     XC(G=0):  -8.9785     alpha+bet : -9.3154


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0491      1.00000
      2     -55.0467      1.00000
      3     -54.1997      1.00000
      4     -54.1983      1.00000
      5     -54.1974      1.00000
      6     -54.1880      1.00000
      7     -54.1759      1.00000
      8     -54.1699      1.00000
      9     -54.1650      1.00000
     10     -54.1642      1.00000
     11     -54.1583      1.00000
     12     -54.1531      1.00000
     13     -54.1531      1.00000
     14     -54.1525      1.00000
     15     -54.1525      1.00000
     16     -54.1522      1.00000
     17     -54.1393      1.00000
     18     -54.1357      1.00000
     19     -54.1341      1.00000
     20     -54.1326      1.00000
     21     -54.1324      1.00000
     22     -54.1314      1.00000
     23     -54.1294      1.00000
     24     -54.1294      1.00000
     25     -54.1288      1.00000
     26     -54.1288      1.00000
     27     -54.1264      1.00000
     28     -54.1242      1.00000
     29     -54.1212      1.00000
     30     -54.1198      1.00000
     31     -54.1189      1.00000
     32     -54.1179      1.00000
     33     -54.1178      1.00000
     34     -54.1175      1.00000
     35     -54.1138      1.00000
     36     -54.1133      1.00000
     37     -54.1129      1.00000
     38     -54.1119      1.00000
     39     -54.1116      1.00000
     40     -54.1113      1.00000
     41     -54.1109      1.00000
     42     -54.1102      1.00000
     43     -54.1093      1.00000
     44     -54.1089      1.00000
     45     -54.1038      1.00000
     46     -54.1027      1.00000
     47     -54.0999      1.00000
     48     -54.0997      1.00000
     49     -54.0979      1.00000
     50     -54.0964      1.00000
     51     -54.0957      1.00000
     52     -54.0952      1.00000
     53     -54.0950      1.00000
     54     -54.0949      1.00000
     55     -54.0947      1.00000
     56     -54.0944      1.00000
     57     -54.0944      1.00000
     58     -54.0932      1.00000
     59     -54.0923      1.00000
     60     -54.0915      1.00000
     61     -54.0911      1.00000
     62     -54.0910      1.00000
     63     -54.0901      1.00000
     64     -54.0894      1.00000
     65     -54.0884      1.00000
     66     -54.0882      1.00000
     67     -54.0881      1.00000
     68     -54.0867      1.00000
     69     -54.0847      1.00000
     70     -54.0843      1.00000
     71     -54.0841      1.00000
     72     -54.0838      1.00000
     73     -54.0833      1.00000
     74     -54.0832      1.00000
     75     -54.0816      1.00000
     76     -54.0801      1.00000
     77     -54.0757      1.00000
     78     -54.0756      1.00000
     79     -54.0749      1.00000
     80     -54.0745      1.00000
     81     -54.0741      1.00000
     82     -54.0740      1.00000
     83     -54.0739      1.00000
     84     -54.0734      1.00000
     85     -54.0733      1.00000
     86     -54.0733      1.00000
     87     -54.0724      1.00000
     88     -54.0717      1.00000
     89     -54.0716      1.00000
     90     -54.0710      1.00000
     91     -54.0708      1.00000
     92     -54.0701      1.00000
     93     -54.0691      1.00000
     94     -54.0672      1.00000
     95     -54.0670      1.00000
     96     -54.0653      1.00000
     97     -54.0647      1.00000
     98     -54.0638      1.00000
     99     -54.0630      1.00000
    100     -54.0623      1.00000
    101     -54.0622      1.00000
    102     -54.0603      1.00000
    103     -54.0596      1.00000
    104     -54.0580      1.00000
    105     -54.0575      1.00000
    106     -54.0570      1.00000
    107     -54.0565      1.00000
    108     -54.0564      1.00000
    109     -54.0557      1.00000
    110     -54.0533      1.00000
    111     -54.0526      1.00000
    112     -54.0511      1.00000
    113     -54.0509      1.00000
    114     -54.0500      1.00000
    115     -54.0496      1.00000
    116     -54.0493      1.00000
    117     -54.0486      1.00000
    118     -54.0471      1.00000
    119     -54.0464      1.00000
    120     -54.0457      1.00000
    121     -54.0457      1.00000
    122     -54.0454      1.00000
    123     -54.0448      1.00000
    124     -54.0448      1.00000
    125     -54.0439      1.00000
    126     -54.0438      1.00000
    127     -54.0435      1.00000
    128     -54.0432      1.00000
    129     -54.0430      1.00000
    130     -54.0429      1.00000
    131     -54.0380      1.00000
    132     -54.0378      1.00000
    133     -54.0373      1.00000
    134     -54.0373      1.00000
    135     -54.0348      1.00000
    136     -54.0343      1.00000
    137     -54.0333      1.00000
    138     -54.0330      1.00000
    139     -54.0327      1.00000
    140     -54.0322      1.00000
    141     -54.0318      1.00000
    142     -54.0278      1.00000
    143     -54.0269      1.00000
    144     -54.0263      1.00000
    145     -54.0263      1.00000
    146     -54.0251      1.00000
    147     -54.0247      1.00000
    148     -54.0243      1.00000
    149     -54.0240      1.00000
    150     -54.0240      1.00000
    151     -54.0216      1.00000
    152     -54.0196      1.00000
    153     -54.0177      1.00000
    154     -54.0174      1.00000
    155     -54.0164      1.00000
    156     -54.0149      1.00000
    157     -54.0149      1.00000
    158     -54.0128      1.00000
    159     -54.0106      1.00000
    160     -54.0091      1.00000
    161     -54.0090      1.00000
    162     -54.0087      1.00000
    163     -54.0041      1.00000
    164     -54.0035      1.00000
    165     -54.0029      1.00000
    166     -54.0023      1.00000
    167     -53.9964      1.00000
    168     -53.9920      1.00000
    169     -53.9914      1.00000
    170     -53.9906      1.00000
    171     -53.9886      1.00000
    172     -53.9883      1.00000
    173     -53.9878      1.00000
    174     -53.9867      1.00000
    175     -53.9855      1.00000
    176     -53.9849      1.00000
    177     -53.9839      1.00000
    178     -53.9828      1.00000
    179     -53.9820      1.00000
    180     -53.9797      1.00000
    181     -53.9776      1.00000
    182     -53.9750      1.00000
    183     -53.9746      1.00000
    184     -53.9712      1.00000
    185     -53.9689      1.00000
    186     -53.9687      1.00000
    187     -53.9637      1.00000
    188     -53.9593      1.00000
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   1469       1.2931      1.00000
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   1489       1.4025      1.00000
   1490       1.4036      1.00000
   1491       1.4098      1.00000
   1492       1.4136      1.00000
   1493       1.4218      1.00000
   1494       1.4286      1.00000
   1495       1.4306      1.00000
   1496       1.4345      1.00000
   1497       1.4359      1.00000
   1498       1.4367      1.00000
   1499       1.4455      1.00000
   1500       1.4491      1.00000
   1501       1.4560      1.00000
   1502       1.4571      1.00000
   1503       1.4632      1.00000
   1504       1.4650      1.00000
   1505       1.4665      1.00000
   1506       1.4735      1.00000
   1507       1.4760      1.00000
   1508       1.4871      1.00000
   1509       1.4914      1.00000
   1510       1.4947      1.00000
   1511       1.4953      1.00000
   1512       1.4989      1.00000
   1513       1.5018      1.00000
   1514       1.5051      1.00000
   1515       1.5074      1.00000
   1516       1.5147      1.00000
   1517       1.5175      1.00000
   1518       1.5177      1.00000
   1519       1.5276      1.00000
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   1521       1.5306      1.00000
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   1523       1.5392      1.00000
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   1527       1.5554      1.00000
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   1543       1.6426      1.00000
   1544       1.6428      1.00000
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   1567       1.8708      1.00000
   1568       1.8770      1.00000
   1569       1.8979      1.00000
   1570       1.8994      1.00000
   1571       1.9018      1.00000
   1572       1.9066      1.00000
   1573       1.9187      1.00000
   1574       1.9229      1.00000
   1575       1.9285      1.00000
   1576       1.9302      1.00000
   1577       1.9568      1.00000
   1578       1.9623      1.00000
   1579       1.9751      1.00000
   1580       1.9912      1.00000
   1581       2.0061      1.00000
   1582       2.0076      1.00000
   1583       2.0127      1.00000
   1584       2.0219      1.00000
   1585       2.0905      1.00000
   1586       2.0923      1.00000
   1587       2.1048      1.00000
   1588       2.1097      1.00000
   1589       2.1289      1.00000
   1590       2.1352      1.00000
   1591       2.1576      1.00000
   1592       2.1595      1.00000
   1593       2.1734      1.00000
   1594       2.1786      1.00000
   1595       2.1795      1.00000
   1596       2.1868      1.00000
   1597       2.1931      1.00000
   1598       2.1954      1.00000
   1599       2.1974      1.00000
   1600       2.2002      1.00000
   1601       4.5121      0.00000
   1602       4.8558      0.00000
   1603       4.8659      0.00000
   1604       4.9142      0.00000
   1605       4.9154      0.00000
   1606       4.9251      0.00000
   1607       4.9661      0.00000
   1608       4.9673      0.00000
   1609       5.2953      0.00000
   1610       5.3076      0.00000
   1611       5.3148      0.00000
   1612       5.5975      0.00000
   1613       5.6310      0.00000
   1614       5.6355      0.00000
   1615       5.6590      0.00000
   1616       5.7686      0.00000
   1617       5.7912      0.00000
   1618       5.7918      0.00000
   1619       5.8653      0.00000
   1620       5.8788      0.00000
   1621       5.8872      0.00000
   1622       5.8942      0.00000
   1623       5.9131      0.00000
   1624       5.9570      0.00000
   1625       5.9689      0.00000
   1626       6.0211      0.00000
   1627       6.0249      0.00000
   1628       6.0729      0.00000
   1629       6.0942      0.00000
   1630       6.2659      0.00000
   1631       6.3246      0.00000
   1632       6.3311      0.00000
   1633       6.3826      0.00000
   1634       6.3931      0.00000
   1635       6.4053      0.00000
   1636       6.4103      0.00000
   1637       6.4239      0.00000
   1638       6.4357      0.00000
   1639       6.4382      0.00000
   1640       6.4444      0.00000
   1641       6.5743      0.00000
   1642       6.5930      0.00000
   1643       6.5971      0.00000
   1644       6.6245      0.00000
   1645       6.6418      0.00000
   1646       6.6527      0.00000
   1647       6.6583      0.00000
   1648       6.6905      0.00000
   1649       6.7087      0.00000
   1650       6.7234      0.00000
   1651       6.7376      0.00000
   1652       6.7491      0.00000
   1653       6.7839      0.00000
   1654       6.7866      0.00000
   1655       6.7922      0.00000
   1656       6.8137      0.00000
   1657       6.8312      0.00000
   1658       6.8532      0.00000
   1659       6.8781      0.00000
   1660       6.8835      0.00000
   1661       6.8919      0.00000
   1662       6.9087      0.00000
   1663       6.9159      0.00000
   1664       6.9259      0.00000
   1665       6.9386      0.00000
   1666       6.9459      0.00000
   1667       6.9518      0.00000
   1668       6.9572      0.00000
   1669       6.9680      0.00000
   1670       6.9689      0.00000
   1671       6.9844      0.00000
   1672       6.9879      0.00000
   1673       6.9947      0.00000
   1674       7.0115      0.00000
   1675       7.0488      0.00000
   1676       7.0585      0.00000
   1677       7.0968      0.00000
   1678       7.0997      0.00000
   1679       7.1153      0.00000
   1680       7.1278      0.00000
   1681       7.1283      0.00000
   1682       7.1372      0.00000
   1683       7.1484      0.00000
   1684       7.1532      0.00000
   1685       7.1593      0.00000
   1686       7.1718      0.00000
   1687       7.1807      0.00000
   1688       7.1909      0.00000
   1689       7.1931      0.00000
   1690       7.1968      0.00000
   1691       7.2051      0.00000
   1692       7.2100      0.00000
   1693       7.2177      0.00000
   1694       7.2302      0.00000
   1695       7.2312      0.00000
   1696       7.2388      0.00000
   1697       7.2415      0.00000
   1698       7.2480      0.00000
   1699       7.2491      0.00000
   1700       7.2579      0.00000
   1701       7.2612      0.00000
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   1703       7.2726      0.00000
   1704       7.2796      0.00000
   1705       7.2825      0.00000
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   1707       7.4276      0.00000
   1708       7.4340      0.00000
   1709       7.4543      0.00000
   1710       7.4636      0.00000
   1711       7.4776      0.00000
   1712       7.4842      0.00000
   1713       7.4953      0.00000
   1714       7.5003      0.00000
   1715       7.5022      0.00000
   1716       7.5107      0.00000
   1717       7.5173      0.00000
   1718       7.5262      0.00000
   1719       7.5289      0.00000
   1720       7.5432      0.00000
   1721       7.5597      0.00000
   1722       7.5707      0.00000
   1723       7.5735      0.00000
   1724       7.5796      0.00000
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   1727       7.6015      0.00000
   1728       7.6055      0.00000
   1729       7.6142      0.00000
   1730       7.6206      0.00000
   1731       7.6300      0.00000
   1732       7.6320      0.00000
   1733       7.6546      0.00000
   1734       7.6578      0.00000
   1735       7.6646      0.00000
   1736       7.6756      0.00000
   1737       7.6808      0.00000
   1738       7.6866      0.00000
   1739       7.6922      0.00000
   1740       7.6963      0.00000
   1741       7.7040      0.00000
   1742       7.7093      0.00000
   1743       7.7187      0.00000
   1744       7.7266      0.00000
   1745       7.7505      0.00000
   1746       7.7577      0.00000
   1747       7.7742      0.00000
   1748       7.7985      0.00000
   1749       7.8002      0.00000
   1750       7.8061      0.00000
   1751       7.8128      0.00000
   1752       7.8158      0.00000
   1753       7.8403      0.00000
   1754       7.8496      0.00000
   1755       7.9020      0.00000
   1756       7.9138      0.00000
   1757       7.9300      0.00000
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   1759       7.9892      0.00000
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   1761       8.0167      0.00000
   1762       8.0229      0.00000
   1763       8.0377      0.00000
   1764       8.0425      0.00000
   1765       8.0469      0.00000
   1766       8.0623      0.00000
   1767       8.0679      0.00000
   1768       8.0759      0.00000
   1769       8.0793      0.00000
   1770       8.0866      0.00000
   1771       8.0930      0.00000
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   1773       8.1203      0.00000
   1774       8.1318      0.00000
   1775       8.1437      0.00000
   1776       8.1494      0.00000
   1777       8.1605      0.00000
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   1779       8.1704      0.00000
   1780       8.1863      0.00000
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   1784       8.2204      0.00000
   1785       8.2290      0.00000
   1786       8.2431      0.00000
   1787       8.2490      0.00000
   1788       8.2568      0.00000
   1789       8.2625      0.00000
   1790       8.2745      0.00000
   1791       8.2786      0.00000
   1792       8.2853      0.00000
   1793       8.2881      0.00000
   1794       8.2993      0.00000
   1795       8.3117      0.00000
   1796       8.3201      0.00000
   1797       8.3227      0.00000
   1798       8.3338      0.00000
   1799       8.3378      0.00000
   1800       8.3418      0.00000
   1801       8.3457      0.00000
   1802       8.3545      0.00000
   1803       8.3663      0.00000
   1804       8.3696      0.00000
   1805       8.3723      0.00000
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   1809       8.4167      0.00000
   1810       8.4188      0.00000
   1811       8.4299      0.00000
   1812       8.4393      0.00000
   1813       8.4526      0.00000
   1814       8.4624      0.00000
   1815       8.4640      0.00000
   1816       8.4703      0.00000
   1817       8.4866      0.00000
   1818       8.4908      0.00000
   1819       8.4993      0.00000
   1820       8.5033      0.00000
   1821       8.5204      0.00000
   1822       8.5323      0.00000
   1823       8.5434      0.00000
   1824       8.5586      0.00000
   1825       8.5653      0.00000
   1826       8.5829      0.00000
   1827       8.5896      0.00000
   1828       8.6009      0.00000
   1829       8.6115      0.00000
   1830       8.6284      0.00000
   1831       8.6390      0.00000
   1832       8.6535      0.00000
   1833       8.6702      0.00000
   1834       8.6859      0.00000
   1835       8.6995      0.00000
   1836       8.7041      0.00000
   1837       8.7095      0.00000
   1838       8.7238      0.00000
   1839       8.7316      0.00000
   1840       8.7390      0.00000
   1841       8.7496      0.00000
   1842       8.7623      0.00000
   1843       8.7696      0.00000
   1844       8.7842      0.00000
   1845       8.7880      0.00000
   1846       8.8015      0.00000
   1847       8.8098      0.00000
   1848       8.8170      0.00000
   1849       8.8344      0.00000
   1850       8.8451      0.00000
   1851       8.8540      0.00000
   1852       8.8702      0.00000
   1853       8.8756      0.00000
   1854       8.8929      0.00000
   1855       8.9022      0.00000
   1856       8.9092      0.00000
   1857       8.9188      0.00000
   1858       8.9373      0.00000
   1859       8.9475      0.00000
   1860       8.9539      0.00000
   1861       8.9667      0.00000
   1862       8.9708      0.00000
   1863       8.9888      0.00000
   1864       8.9969      0.00000
   1865       9.0082      0.00000
   1866       9.0162      0.00000
   1867       9.0249      0.00000
   1868       9.0349      0.00000
   1869       9.0442      0.00000
   1870       9.0526      0.00000
   1871       9.0623      0.00000
   1872       9.0639      0.00000
   1873       9.0774      0.00000
   1874       9.0855      0.00000
   1875       9.0982      0.00000
   1876       9.1148      0.00000
   1877       9.1205      0.00000
   1878       9.1296      0.00000
   1879       9.1364      0.00000
   1880       9.1539      0.00000
   1881       9.1644      0.00000
   1882       9.1691      0.00000
   1883       9.1885      0.00000
   1884       9.2031      0.00000
   1885       9.2185      0.00000
   1886       9.2264      0.00000
   1887       9.2404      0.00000
   1888       9.2600      0.00000
   1889       9.2733      0.00000
   1890       9.2907      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0491      1.00000
      2     -55.0467      1.00000
      3     -54.1997      1.00000
      4     -54.1983      1.00000
      5     -54.1974      1.00000
      6     -54.1880      1.00000
      7     -54.1759      1.00000
      8     -54.1699      1.00000
      9     -54.1650      1.00000
     10     -54.1642      1.00000
     11     -54.1583      1.00000
     12     -54.1531      1.00000
     13     -54.1531      1.00000
     14     -54.1525      1.00000
     15     -54.1525      1.00000
     16     -54.1522      1.00000
     17     -54.1393      1.00000
     18     -54.1357      1.00000
     19     -54.1341      1.00000
     20     -54.1326      1.00000
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   1580       1.9817      1.00000
   1581       2.0058      1.00000
   1582       2.0092      1.00000
   1583       2.0110      1.00000
   1584       2.0234      1.00000
   1585       2.0851      1.00000
   1586       2.0973      1.00000
   1587       2.1016      1.00000
   1588       2.1113      1.00000
   1589       2.1218      1.00000
   1590       2.1410      1.00000
   1591       2.1519      1.00000
   1592       2.1636      1.00000
   1593       2.1749      1.00000
   1594       2.1771      1.00000
   1595       2.1852      1.00000
   1596       2.1885      1.00000
   1597       2.1906      1.00000
   1598       2.1934      1.00000
   1599       2.1943      1.00000
   1600       2.2025      1.00000
   1601       4.5045      0.00000
   1602       4.8589      0.00000
   1603       4.8646      0.00000
   1604       4.9163      0.00000
   1605       4.9290      0.00000
   1606       4.9321      0.00000
   1607       4.9684      0.00000
   1608       4.9734      0.00000
   1609       5.2775      0.00000
   1610       5.2962      0.00000
   1611       5.3261      0.00000
   1612       5.5801      0.00000
   1613       5.5943      0.00000
   1614       5.6130      0.00000
   1615       5.6184      0.00000
   1616       5.7763      0.00000
   1617       5.8080      0.00000
   1618       5.8204      0.00000
   1619       5.8661      0.00000
   1620       5.8738      0.00000
   1621       5.8877      0.00000
   1622       5.9275      0.00000
   1623       5.9329      0.00000
   1624       5.9581      0.00000
   1625       6.0096      0.00000
   1626       6.0177      0.00000
   1627       6.0379      0.00000
   1628       6.0859      0.00000
   1629       6.1526      0.00000
   1630       6.2797      0.00000
   1631       6.2983      0.00000
   1632       6.3136      0.00000
   1633       6.3474      0.00000
   1634       6.3554      0.00000
   1635       6.3697      0.00000
   1636       6.3992      0.00000
   1637       6.4086      0.00000
   1638       6.4325      0.00000
   1639       6.4567      0.00000
   1640       6.4685      0.00000
   1641       6.5239      0.00000
   1642       6.5608      0.00000
   1643       6.5773      0.00000
   1644       6.6507      0.00000
   1645       6.6605      0.00000
   1646       6.6656      0.00000
   1647       6.6759      0.00000
   1648       6.6763      0.00000
   1649       6.6994      0.00000
   1650       6.7070      0.00000
   1651       6.7127      0.00000
   1652       6.7304      0.00000
   1653       6.8076      0.00000
   1654       6.8227      0.00000
   1655       6.8300      0.00000
   1656       6.8484      0.00000
   1657       6.8496      0.00000
   1658       6.8646      0.00000
   1659       6.8781      0.00000
   1660       6.8873      0.00000
   1661       6.8949      0.00000
   1662       6.8999      0.00000
   1663       6.9067      0.00000
   1664       6.9342      0.00000
   1665       6.9376      0.00000
   1666       6.9401      0.00000
   1667       6.9451      0.00000
   1668       6.9557      0.00000
   1669       6.9607      0.00000
   1670       6.9727      0.00000
   1671       6.9793      0.00000
   1672       6.9881      0.00000
   1673       6.9910      0.00000
   1674       6.9984      0.00000
   1675       7.0214      0.00000
   1676       7.0471      0.00000
   1677       7.0906      0.00000
   1678       7.1038      0.00000
   1679       7.1177      0.00000
   1680       7.1274      0.00000
   1681       7.1393      0.00000
   1682       7.1445      0.00000
   1683       7.1541      0.00000
   1684       7.1552      0.00000
   1685       7.1687      0.00000
   1686       7.1738      0.00000
   1687       7.1794      0.00000
   1688       7.1822      0.00000
   1689       7.1869      0.00000
   1690       7.2029      0.00000
   1691       7.2079      0.00000
   1692       7.2184      0.00000
   1693       7.2230      0.00000
   1694       7.2307      0.00000
   1695       7.2322      0.00000
   1696       7.2408      0.00000
   1697       7.2450      0.00000
   1698       7.2507      0.00000
   1699       7.2542      0.00000
   1700       7.2629      0.00000
   1701       7.2674      0.00000
   1702       7.2688      0.00000
   1703       7.2732      0.00000
   1704       7.2789      0.00000
   1705       7.2790      0.00000
   1706       7.2911      0.00000
   1707       7.4328      0.00000
   1708       7.4404      0.00000
   1709       7.4432      0.00000
   1710       7.4557      0.00000
   1711       7.4818      0.00000
   1712       7.4842      0.00000
   1713       7.4899      0.00000
   1714       7.4955      0.00000
   1715       7.5066      0.00000
   1716       7.5149      0.00000
   1717       7.5227      0.00000
   1718       7.5243      0.00000
   1719       7.5296      0.00000
   1720       7.5430      0.00000
   1721       7.5465      0.00000
   1722       7.5508      0.00000
   1723       7.5650      0.00000
   1724       7.5805      0.00000
   1725       7.5817      0.00000
   1726       7.5948      0.00000
   1727       7.5959      0.00000
   1728       7.6137      0.00000
   1729       7.6169      0.00000
   1730       7.6267      0.00000
   1731       7.6374      0.00000
   1732       7.6416      0.00000
   1733       7.6505      0.00000
   1734       7.6560      0.00000
   1735       7.6662      0.00000
   1736       7.6712      0.00000
   1737       7.6768      0.00000
   1738       7.6828      0.00000
   1739       7.6892      0.00000
   1740       7.6928      0.00000
   1741       7.7022      0.00000
   1742       7.7210      0.00000
   1743       7.7257      0.00000
   1744       7.7319      0.00000
   1745       7.7418      0.00000
   1746       7.7433      0.00000
   1747       7.7555      0.00000
   1748       7.7587      0.00000
   1749       7.7691      0.00000
   1750       7.7966      0.00000
   1751       7.8140      0.00000
   1752       7.8196      0.00000
   1753       7.8346      0.00000
   1754       7.8779      0.00000
   1755       7.9271      0.00000
   1756       7.9402      0.00000
   1757       7.9626      0.00000
   1758       7.9685      0.00000
   1759       7.9958      0.00000
   1760       8.0007      0.00000
   1761       8.0214      0.00000
   1762       8.0288      0.00000
   1763       8.0358      0.00000
   1764       8.0413      0.00000
   1765       8.0553      0.00000
   1766       8.0664      0.00000
   1767       8.0712      0.00000
   1768       8.0799      0.00000
   1769       8.0950      0.00000
   1770       8.1003      0.00000
   1771       8.1099      0.00000
   1772       8.1192      0.00000
   1773       8.1301      0.00000
   1774       8.1370      0.00000
   1775       8.1464      0.00000
   1776       8.1542      0.00000
   1777       8.1586      0.00000
   1778       8.1657      0.00000
   1779       8.1721      0.00000
   1780       8.1841      0.00000
   1781       8.1890      0.00000
   1782       8.1965      0.00000
   1783       8.2036      0.00000
   1784       8.2083      0.00000
   1785       8.2188      0.00000
   1786       8.2303      0.00000
   1787       8.2355      0.00000
   1788       8.2447      0.00000
   1789       8.2504      0.00000
   1790       8.2541      0.00000
   1791       8.2652      0.00000
   1792       8.2690      0.00000
   1793       8.2767      0.00000
   1794       8.2868      0.00000
   1795       8.2946      0.00000
   1796       8.3065      0.00000
   1797       8.3138      0.00000
   1798       8.3187      0.00000
   1799       8.3239      0.00000
   1800       8.3371      0.00000
   1801       8.3442      0.00000
   1802       8.3509      0.00000
   1803       8.3565      0.00000
   1804       8.3696      0.00000
   1805       8.3751      0.00000
   1806       8.3804      0.00000
   1807       8.3856      0.00000
   1808       8.3962      0.00000
   1809       8.4030      0.00000
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   1811       8.4208      0.00000
   1812       8.4279      0.00000
   1813       8.4333      0.00000
   1814       8.4433      0.00000
   1815       8.4608      0.00000
   1816       8.4818      0.00000
   1817       8.4918      0.00000
   1818       8.5067      0.00000
   1819       8.5176      0.00000
   1820       8.5212      0.00000
   1821       8.5475      0.00000
   1822       8.5568      0.00000
   1823       8.5616      0.00000
   1824       8.5817      0.00000
   1825       8.5958      0.00000
   1826       8.6066      0.00000
   1827       8.6126      0.00000
   1828       8.6221      0.00000
   1829       8.6326      0.00000
   1830       8.6425      0.00000
   1831       8.6557      0.00000
   1832       8.6641      0.00000
   1833       8.6733      0.00000
   1834       8.6787      0.00000
   1835       8.6978      0.00000
   1836       8.7109      0.00000
   1837       8.7140      0.00000
   1838       8.7213      0.00000
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   1849       8.8375      0.00000
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   1889       9.2684      0.00000
   1890       9.2795      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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      2     -55.0467      1.00000
      3     -54.1997      1.00000
      4     -54.1983      1.00000
      5     -54.1974      1.00000
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     10     -54.1642      1.00000
     11     -54.1583      1.00000
     12     -54.1531      1.00000
     13     -54.1531      1.00000
     14     -54.1525      1.00000
     15     -54.1525      1.00000
     16     -54.1522      1.00000
     17     -54.1393      1.00000
     18     -54.1357      1.00000
     19     -54.1341      1.00000
     20     -54.1326      1.00000
     21     -54.1324      1.00000
     22     -54.1314      1.00000
     23     -54.1294      1.00000
     24     -54.1294      1.00000
     25     -54.1288      1.00000
     26     -54.1288      1.00000
     27     -54.1264      1.00000
     28     -54.1242      1.00000
     29     -54.1212      1.00000
     30     -54.1198      1.00000
     31     -54.1189      1.00000
     32     -54.1179      1.00000
     33     -54.1178      1.00000
     34     -54.1175      1.00000
     35     -54.1138      1.00000
     36     -54.1133      1.00000
     37     -54.1129      1.00000
     38     -54.1119      1.00000
     39     -54.1116      1.00000
     40     -54.1113      1.00000
     41     -54.1109      1.00000
     42     -54.1102      1.00000
     43     -54.1093      1.00000
     44     -54.1089      1.00000
     45     -54.1038      1.00000
     46     -54.1027      1.00000
     47     -54.0999      1.00000
     48     -54.0997      1.00000
     49     -54.0979      1.00000
     50     -54.0964      1.00000
     51     -54.0957      1.00000
     52     -54.0952      1.00000
     53     -54.0950      1.00000
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     55     -54.0947      1.00000
     56     -54.0944      1.00000
     57     -54.0944      1.00000
     58     -54.0932      1.00000
     59     -54.0923      1.00000
     60     -54.0915      1.00000
     61     -54.0910      1.00000
     62     -54.0910      1.00000
     63     -54.0901      1.00000
     64     -54.0894      1.00000
     65     -54.0884      1.00000
     66     -54.0882      1.00000
     67     -54.0881      1.00000
     68     -54.0867      1.00000
     69     -54.0847      1.00000
     70     -54.0843      1.00000
     71     -54.0841      1.00000
     72     -54.0838      1.00000
     73     -54.0833      1.00000
     74     -54.0832      1.00000
     75     -54.0816      1.00000
     76     -54.0801      1.00000
     77     -54.0757      1.00000
     78     -54.0756      1.00000
     79     -54.0749      1.00000
     80     -54.0745      1.00000
     81     -54.0741      1.00000
     82     -54.0740      1.00000
     83     -54.0739      1.00000
     84     -54.0734      1.00000
     85     -54.0733      1.00000
     86     -54.0733      1.00000
     87     -54.0724      1.00000
     88     -54.0717      1.00000
     89     -54.0716      1.00000
     90     -54.0710      1.00000
     91     -54.0708      1.00000
     92     -54.0701      1.00000
     93     -54.0691      1.00000
     94     -54.0672      1.00000
     95     -54.0670      1.00000
     96     -54.0653      1.00000
     97     -54.0647      1.00000
     98     -54.0638      1.00000
     99     -54.0630      1.00000
    100     -54.0623      1.00000
    101     -54.0622      1.00000
    102     -54.0603      1.00000
    103     -54.0596      1.00000
    104     -54.0580      1.00000
    105     -54.0575      1.00000
    106     -54.0570      1.00000
    107     -54.0565      1.00000
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    109     -54.0557      1.00000
    110     -54.0533      1.00000
    111     -54.0526      1.00000
    112     -54.0511      1.00000
    113     -54.0509      1.00000
    114     -54.0500      1.00000
    115     -54.0496      1.00000
    116     -54.0493      1.00000
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    118     -54.0471      1.00000
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    127     -54.0435      1.00000
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    131     -54.0380      1.00000
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    133     -54.0373      1.00000
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    135     -54.0348      1.00000
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    138     -54.0330      1.00000
    139     -54.0327      1.00000
    140     -54.0322      1.00000
    141     -54.0318      1.00000
    142     -54.0278      1.00000
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    148     -54.0243      1.00000
    149     -54.0240      1.00000
    150     -54.0240      1.00000
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    156     -54.0149      1.00000
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    159     -54.0106      1.00000
    160     -54.0091      1.00000
    161     -54.0090      1.00000
    162     -54.0087      1.00000
    163     -54.0041      1.00000
    164     -54.0035      1.00000
    165     -54.0029      1.00000
    166     -54.0023      1.00000
    167     -53.9964      1.00000
    168     -53.9920      1.00000
    169     -53.9914      1.00000
    170     -53.9906      1.00000
    171     -53.9886      1.00000
    172     -53.9883      1.00000
    173     -53.9878      1.00000
    174     -53.9867      1.00000
    175     -53.9855      1.00000
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    177     -53.9839      1.00000
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    179     -53.9820      1.00000
    180     -53.9797      1.00000
    181     -53.9776      1.00000
    182     -53.9750      1.00000
    183     -53.9746      1.00000
    184     -53.9712      1.00000
    185     -53.9689      1.00000
    186     -53.9687      1.00000
    187     -53.9637      1.00000
    188     -53.9593      1.00000
    189     -53.9572      1.00000
    190     -53.9517      1.00000
    191     -53.9253      1.00000
    192     -53.9129      1.00000
    193     -53.8360      1.00000
    194     -53.8233      1.00000
    195     -38.6897      1.00000
    196     -38.6843      1.00000
    197     -38.6834      1.00000
    198     -38.6779      1.00000
    199     -38.6334      1.00000
    200     -38.6303      1.00000
    201     -38.6258      1.00000
    202     -38.6228      1.00000
    203     -38.6219      1.00000
    204     -38.6215      1.00000
    205     -38.6199      1.00000
    206     -38.6162      1.00000
    207     -38.6152      1.00000
    208     -38.6142      1.00000
    209     -38.6043      1.00000
    210     -38.6028      1.00000
    211     -38.5975      1.00000
    212     -38.5960      1.00000
    213     -38.5580      1.00000
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    215     -38.5458      1.00000
    216     -38.5439      1.00000
    217     -38.5291      1.00000
    218     -38.5276      1.00000
    219     -37.2523      1.00000
    220     -37.2500      1.00000
    221     -37.2022      1.00000
    222     -37.2013      1.00000
    223     -37.1981      1.00000
    224     -37.1978      1.00000
    225     -37.1448      1.00000
    226     -37.1446      1.00000
    227     -37.0954      1.00000
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    242     -37.0134      1.00000
    243     -36.9937      1.00000
    244     -36.9931      1.00000
    245     -36.9146      1.00000
    246     -36.9092      1.00000
    247     -36.8575      1.00000
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    250     -36.8485      1.00000
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    256     -36.8235      1.00000
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    259     -36.8067      1.00000
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    262     -36.8032      1.00000
    263     -36.7986      1.00000
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    265     -36.7725      1.00000
    266     -36.7700      1.00000
    267     -36.7674      1.00000
    268     -36.7659      1.00000
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   1412       0.8277      1.00000
   1413       0.8385      1.00000
   1414       0.8507      1.00000
   1415       0.8525      1.00000
   1416       0.8608      1.00000
   1417       0.8707      1.00000
   1418       0.8728      1.00000
   1419       0.8871      1.00000
   1420       0.8970      1.00000
   1421       0.9002      1.00000
   1422       0.9147      1.00000
   1423       0.9152      1.00000
   1424       0.9225      1.00000
   1425       0.9279      1.00000
   1426       0.9360      1.00000
   1427       0.9389      1.00000
   1428       0.9456      1.00000
   1429       0.9523      1.00000
   1430       0.9573      1.00000
   1431       0.9654      1.00000
   1432       0.9701      1.00000
   1433       0.9737      1.00000
   1434       0.9756      1.00000
   1435       0.9995      1.00000
   1436       1.0002      1.00000
   1437       1.0164      1.00000
   1438       1.0297      1.00000
   1439       1.0321      1.00000
   1440       1.0370      1.00000
   1441       1.0538      1.00000
   1442       1.0583      1.00000
   1443       1.0642      1.00000
   1444       1.0778      1.00000
   1445       1.0814      1.00000
   1446       1.0925      1.00000
   1447       1.1026      1.00000
   1448       1.1167      1.00000
   1449       1.1173      1.00000
   1450       1.1287      1.00000
   1451       1.1331      1.00000
   1452       1.1474      1.00000
   1453       1.1733      1.00000
   1454       1.1857      1.00000
   1455       1.1961      1.00000
   1456       1.2034      1.00000
   1457       1.2057      1.00000
   1458       1.2165      1.00000
   1459       1.2254      1.00000
   1460       1.2329      1.00000
   1461       1.2370      1.00000
   1462       1.2409      1.00000
   1463       1.2504      1.00000
   1464       1.2557      1.00000
   1465       1.2663      1.00000
   1466       1.2745      1.00000
   1467       1.2808      1.00000
   1468       1.2909      1.00000
   1469       1.2963      1.00000
   1470       1.3051      1.00000
   1471       1.3060      1.00000
   1472       1.3160      1.00000
   1473       1.3192      1.00000
   1474       1.3208      1.00000
   1475       1.3297      1.00000
   1476       1.3348      1.00000
   1477       1.3365      1.00000
   1478       1.3381      1.00000
   1479       1.3479      1.00000
   1480       1.3607      1.00000
   1481       1.3619      1.00000
   1482       1.3664      1.00000
   1483       1.3709      1.00000
   1484       1.3769      1.00000
   1485       1.3778      1.00000
   1486       1.3882      1.00000
   1487       1.3907      1.00000
   1488       1.3916      1.00000
   1489       1.3998      1.00000
   1490       1.4079      1.00000
   1491       1.4096      1.00000
   1492       1.4179      1.00000
   1493       1.4190      1.00000
   1494       1.4256      1.00000
   1495       1.4274      1.00000
   1496       1.4311      1.00000
   1497       1.4367      1.00000
   1498       1.4428      1.00000
   1499       1.4476      1.00000
   1500       1.4481      1.00000
   1501       1.4526      1.00000
   1502       1.4614      1.00000
   1503       1.4619      1.00000
   1504       1.4648      1.00000
   1505       1.4673      1.00000
   1506       1.4746      1.00000
   1507       1.4756      1.00000
   1508       1.4799      1.00000
   1509       1.4808      1.00000
   1510       1.4886      1.00000
   1511       1.4905      1.00000
   1512       1.5009      1.00000
   1513       1.5029      1.00000
   1514       1.5090      1.00000
   1515       1.5125      1.00000
   1516       1.5166      1.00000
   1517       1.5182      1.00000
   1518       1.5200      1.00000
   1519       1.5301      1.00000
   1520       1.5322      1.00000
   1521       1.5329      1.00000
   1522       1.5345      1.00000
   1523       1.5415      1.00000
   1524       1.5424      1.00000
   1525       1.5456      1.00000
   1526       1.5559      1.00000
   1527       1.5631      1.00000
   1528       1.5672      1.00000
   1529       1.5688      1.00000
   1530       1.5738      1.00000
   1531       1.5806      1.00000
   1532       1.5821      1.00000
   1533       1.5883      1.00000
   1534       1.5905      1.00000
   1535       1.5990      1.00000
   1536       1.5995      1.00000
   1537       1.6088      1.00000
   1538       1.6097      1.00000
   1539       1.6191      1.00000
   1540       1.6204      1.00000
   1541       1.6269      1.00000
   1542       1.6344      1.00000
   1543       1.6353      1.00000
   1544       1.6443      1.00000
   1545       1.6539      1.00000
   1546       1.6586      1.00000
   1547       1.6593      1.00000
   1548       1.6667      1.00000
   1549       1.6811      1.00000
   1550       1.6839      1.00000
   1551       1.6893      1.00000
   1552       1.6931      1.00000
   1553       1.7313      1.00000
   1554       1.7365      1.00000
   1555       1.7475      1.00000
   1556       1.7580      1.00000
   1557       1.7762      1.00000
   1558       1.7847      1.00000
   1559       1.7856      1.00000
   1560       1.7956      1.00000
   1561       1.8129      1.00000
   1562       1.8224      1.00000
   1563       1.8357      1.00000
   1564       1.8479      1.00000
   1565       1.8559      1.00000
   1566       1.8630      1.00000
   1567       1.8654      1.00000
   1568       1.8761      1.00000
   1569       1.8876      1.00000
   1570       1.8913      1.00000
   1571       1.9039      1.00000
   1572       1.9086      1.00000
   1573       1.9208      1.00000
   1574       1.9217      1.00000
   1575       1.9301      1.00000
   1576       1.9381      1.00000
   1577       1.9675      1.00000
   1578       1.9694      1.00000
   1579       1.9743      1.00000
   1580       1.9831      1.00000
   1581       1.9993      1.00000
   1582       2.0106      1.00000
   1583       2.0152      1.00000
   1584       2.0177      1.00000
   1585       2.0798      1.00000
   1586       2.0965      1.00000
   1587       2.1067      1.00000
   1588       2.1133      1.00000
   1589       2.1311      1.00000
   1590       2.1435      1.00000
   1591       2.1442      1.00000
   1592       2.1590      1.00000
   1593       2.1730      1.00000
   1594       2.1804      1.00000
   1595       2.1824      1.00000
   1596       2.1890      1.00000
   1597       2.1901      1.00000
   1598       2.1962      1.00000
   1599       2.1975      1.00000
   1600       2.1991      1.00000
   1601       4.5037      0.00000
   1602       4.8564      0.00000
   1603       4.8662      0.00000
   1604       4.9190      0.00000
   1605       4.9203      0.00000
   1606       4.9440      0.00000
   1607       4.9670      0.00000
   1608       4.9728      0.00000
   1609       5.2837      0.00000
   1610       5.2893      0.00000
   1611       5.3293      0.00000
   1612       5.5698      0.00000
   1613       5.5922      0.00000
   1614       5.6140      0.00000
   1615       5.6184      0.00000
   1616       5.7670      0.00000
   1617       5.8073      0.00000
   1618       5.8378      0.00000
   1619       5.8570      0.00000
   1620       5.8770      0.00000
   1621       5.8848      0.00000
   1622       5.9112      0.00000
   1623       5.9286      0.00000
   1624       5.9611      0.00000
   1625       6.0336      0.00000
   1626       6.0347      0.00000
   1627       6.0548      0.00000
   1628       6.0782      0.00000
   1629       6.1574      0.00000
   1630       6.2658      0.00000
   1631       6.3053      0.00000
   1632       6.3194      0.00000
   1633       6.3519      0.00000
   1634       6.3629      0.00000
   1635       6.3741      0.00000
   1636       6.3763      0.00000
   1637       6.4071      0.00000
   1638       6.4277      0.00000
   1639       6.4436      0.00000
   1640       6.4558      0.00000
   1641       6.5405      0.00000
   1642       6.5462      0.00000
   1643       6.5938      0.00000
   1644       6.6411      0.00000
   1645       6.6573      0.00000
   1646       6.6639      0.00000
   1647       6.6721      0.00000
   1648       6.6874      0.00000
   1649       6.6889      0.00000
   1650       6.7122      0.00000
   1651       6.7130      0.00000
   1652       6.7420      0.00000
   1653       6.8219      0.00000
   1654       6.8260      0.00000
   1655       6.8316      0.00000
   1656       6.8457      0.00000
   1657       6.8505      0.00000
   1658       6.8624      0.00000
   1659       6.8732      0.00000
   1660       6.8793      0.00000
   1661       6.8845      0.00000
   1662       6.8961      0.00000
   1663       6.9026      0.00000
   1664       6.9261      0.00000
   1665       6.9373      0.00000
   1666       6.9466      0.00000
   1667       6.9489      0.00000
   1668       6.9582      0.00000
   1669       6.9705      0.00000
   1670       6.9743      0.00000
   1671       6.9787      0.00000
   1672       6.9803      0.00000
   1673       6.9924      0.00000
   1674       6.9967      0.00000
   1675       7.0200      0.00000
   1676       7.0542      0.00000
   1677       7.0859      0.00000
   1678       7.0898      0.00000
   1679       7.1309      0.00000
   1680       7.1318      0.00000
   1681       7.1393      0.00000
   1682       7.1496      0.00000
   1683       7.1574      0.00000
   1684       7.1620      0.00000
   1685       7.1680      0.00000
   1686       7.1696      0.00000
   1687       7.1762      0.00000
   1688       7.1927      0.00000
   1689       7.1938      0.00000
   1690       7.2054      0.00000
   1691       7.2085      0.00000
   1692       7.2178      0.00000
   1693       7.2220      0.00000
   1694       7.2252      0.00000
   1695       7.2312      0.00000
   1696       7.2404      0.00000
   1697       7.2437      0.00000
   1698       7.2499      0.00000
   1699       7.2527      0.00000
   1700       7.2585      0.00000
   1701       7.2629      0.00000
   1702       7.2682      0.00000
   1703       7.2725      0.00000
   1704       7.2809      0.00000
   1705       7.2830      0.00000
   1706       7.2964      0.00000
   1707       7.4145      0.00000
   1708       7.4186      0.00000
   1709       7.4423      0.00000
   1710       7.4551      0.00000
   1711       7.4729      0.00000
   1712       7.4923      0.00000
   1713       7.4969      0.00000
   1714       7.4998      0.00000
   1715       7.5065      0.00000
   1716       7.5093      0.00000
   1717       7.5236      0.00000
   1718       7.5322      0.00000
   1719       7.5358      0.00000
   1720       7.5423      0.00000
   1721       7.5477      0.00000
   1722       7.5497      0.00000
   1723       7.5636      0.00000
   1724       7.5860      0.00000
   1725       7.5889      0.00000
   1726       7.5984      0.00000
   1727       7.6065      0.00000
   1728       7.6092      0.00000
   1729       7.6270      0.00000
   1730       7.6290      0.00000
   1731       7.6348      0.00000
   1732       7.6475      0.00000
   1733       7.6509      0.00000
   1734       7.6531      0.00000
   1735       7.6694      0.00000
   1736       7.6727      0.00000
   1737       7.6763      0.00000
   1738       7.6831      0.00000
   1739       7.6921      0.00000
   1740       7.6968      0.00000
   1741       7.7071      0.00000
   1742       7.7135      0.00000
   1743       7.7239      0.00000
   1744       7.7288      0.00000
   1745       7.7348      0.00000
   1746       7.7422      0.00000
   1747       7.7436      0.00000
   1748       7.7568      0.00000
   1749       7.7773      0.00000
   1750       7.7970      0.00000
   1751       7.8013      0.00000
   1752       7.8139      0.00000
   1753       7.8216      0.00000
   1754       7.8892      0.00000
   1755       7.9378      0.00000
   1756       7.9414      0.00000
   1757       7.9736      0.00000
   1758       7.9833      0.00000
   1759       7.9925      0.00000
   1760       7.9979      0.00000
   1761       8.0152      0.00000
   1762       8.0247      0.00000
   1763       8.0269      0.00000
   1764       8.0448      0.00000
   1765       8.0525      0.00000
   1766       8.0638      0.00000
   1767       8.0706      0.00000
   1768       8.0854      0.00000
   1769       8.0970      0.00000
   1770       8.1068      0.00000
   1771       8.1121      0.00000
   1772       8.1201      0.00000
   1773       8.1237      0.00000
   1774       8.1376      0.00000
   1775       8.1476      0.00000
   1776       8.1580      0.00000
   1777       8.1646      0.00000
   1778       8.1699      0.00000
   1779       8.1742      0.00000
   1780       8.1783      0.00000
   1781       8.1860      0.00000
   1782       8.1953      0.00000
   1783       8.2034      0.00000
   1784       8.2099      0.00000
   1785       8.2171      0.00000
   1786       8.2216      0.00000
   1787       8.2276      0.00000
   1788       8.2404      0.00000
   1789       8.2468      0.00000
   1790       8.2515      0.00000
   1791       8.2626      0.00000
   1792       8.2667      0.00000
   1793       8.2701      0.00000
   1794       8.2843      0.00000
   1795       8.2900      0.00000
   1796       8.3022      0.00000
   1797       8.3078      0.00000
   1798       8.3155      0.00000
   1799       8.3215      0.00000
   1800       8.3305      0.00000
   1801       8.3384      0.00000
   1802       8.3476      0.00000
   1803       8.3530      0.00000
   1804       8.3632      0.00000
   1805       8.3715      0.00000
   1806       8.3858      0.00000
   1807       8.3895      0.00000
   1808       8.4000      0.00000
   1809       8.4103      0.00000
   1810       8.4178      0.00000
   1811       8.4305      0.00000
   1812       8.4377      0.00000
   1813       8.4463      0.00000
   1814       8.4594      0.00000
   1815       8.4736      0.00000
   1816       8.4841      0.00000
   1817       8.5017      0.00000
   1818       8.5079      0.00000
   1819       8.5182      0.00000
   1820       8.5336      0.00000
   1821       8.5474      0.00000
   1822       8.5607      0.00000
   1823       8.5721      0.00000
   1824       8.5876      0.00000
   1825       8.5992      0.00000
   1826       8.6075      0.00000
   1827       8.6239      0.00000
   1828       8.6256      0.00000
   1829       8.6353      0.00000
   1830       8.6510      0.00000
   1831       8.6536      0.00000
   1832       8.6644      0.00000
   1833       8.6780      0.00000
   1834       8.6851      0.00000
   1835       8.6981      0.00000
   1836       8.7024      0.00000
   1837       8.7170      0.00000
   1838       8.7232      0.00000
   1839       8.7358      0.00000
   1840       8.7443      0.00000
   1841       8.7565      0.00000
   1842       8.7675      0.00000
   1843       8.7716      0.00000
   1844       8.7777      0.00000
   1845       8.7999      0.00000
   1846       8.8099      0.00000
   1847       8.8175      0.00000
   1848       8.8288      0.00000
   1849       8.8383      0.00000
   1850       8.8504      0.00000
   1851       8.8647      0.00000
   1852       8.8669      0.00000
   1853       8.8772      0.00000
   1854       8.8905      0.00000
   1855       8.8958      0.00000
   1856       8.9053      0.00000
   1857       8.9207      0.00000
   1858       8.9302      0.00000
   1859       8.9424      0.00000
   1860       8.9594      0.00000
   1861       8.9622      0.00000
   1862       8.9756      0.00000
   1863       8.9890      0.00000
   1864       8.9953      0.00000
   1865       9.0007      0.00000
   1866       9.0136      0.00000
   1867       9.0254      0.00000
   1868       9.0288      0.00000
   1869       9.0397      0.00000
   1870       9.0548      0.00000
   1871       9.0651      0.00000
   1872       9.0770      0.00000
   1873       9.0849      0.00000
   1874       9.0978      0.00000
   1875       9.1076      0.00000
   1876       9.1156      0.00000
   1877       9.1287      0.00000
   1878       9.1379      0.00000
   1879       9.1502      0.00000
   1880       9.1601      0.00000
   1881       9.1662      0.00000
   1882       9.1844      0.00000
   1883       9.1926      0.00000
   1884       9.2064      0.00000
   1885       9.2200      0.00000
   1886       9.2284      0.00000
   1887       9.2339      0.00000
   1888       9.2520      0.00000
   1889       9.2678      0.00000
   1890       9.2930      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9408      1.00000
      2     -54.9386      1.00000
      3     -49.7714      1.00000
      4     -49.7714      1.00000
      5     -49.7705      1.00000
      6     -49.7629      1.00000
      7     -49.7615      1.00000
      8     -49.7559      1.00000
      9     -49.7097      1.00000
     10     -49.7093      1.00000
     11     -49.7092      1.00000
     12     -49.7086      1.00000
     13     -49.7040      1.00000
     14     -49.6999      1.00000
     15     -49.6993      1.00000
     16     -49.6916      1.00000
     17     -49.6872      1.00000
     18     -49.6866      1.00000
     19     -49.6863      1.00000
     20     -49.6778      1.00000
     21     -49.6750      1.00000
     22     -49.6694      1.00000
     23     -49.6522      1.00000
     24     -49.6521      1.00000
     25     -49.6502      1.00000
     26     -49.6494      1.00000
     27     -49.6441      1.00000
     28     -49.6361      1.00000
     29     -49.6345      1.00000
     30     -49.6340      1.00000
     31     -49.6262      1.00000
     32     -49.6255      1.00000
     33     -49.6247      1.00000
     34     -49.6239      1.00000
     35     -49.6236      1.00000
     36     -49.6230      1.00000
     37     -49.6213      1.00000
     38     -49.6212      1.00000
     39     -49.6211      1.00000
     40     -49.6210      1.00000
     41     -49.6206      1.00000
     42     -49.6194      1.00000
     43     -49.6182      1.00000
     44     -49.6174      1.00000
     45     -49.6121      1.00000
     46     -49.6115      1.00000
     47     -49.6106      1.00000
     48     -49.6099      1.00000
     49     -49.6097      1.00000
     50     -49.6089      1.00000
     51     -49.6070      1.00000
     52     -49.6064      1.00000
     53     -49.6056      1.00000
     54     -49.6044      1.00000
     55     -49.6042      1.00000
     56     -49.6019      1.00000
     57     -49.6017      1.00000
     58     -49.6009      1.00000
     59     -49.6002      1.00000
     60     -49.6001      1.00000
     61     -49.5988      1.00000
     62     -49.5981      1.00000
     63     -49.5981      1.00000
     64     -49.5974      1.00000
     65     -49.5970      1.00000
     66     -49.5964      1.00000
     67     -49.5960      1.00000
     68     -49.5951      1.00000
     69     -49.5950      1.00000
     70     -49.5945      1.00000
     71     -49.5927      1.00000
     72     -49.5924      1.00000
     73     -49.5898      1.00000
     74     -49.5897      1.00000
     75     -49.5873      1.00000
     76     -49.5859      1.00000
     77     -49.5853      1.00000
     78     -49.5851      1.00000
     79     -49.5851      1.00000
     80     -49.5845      1.00000
     81     -49.5835      1.00000
     82     -49.5809      1.00000
     83     -49.5806      1.00000
     84     -49.5801      1.00000
     85     -49.5800      1.00000
     86     -49.5799      1.00000
     87     -49.5796      1.00000
     88     -49.5790      1.00000
     89     -49.5787      1.00000
     90     -49.5786      1.00000
     91     -49.5785      1.00000
     92     -49.5780      1.00000
     93     -49.5778      1.00000
     94     -49.5777      1.00000
     95     -49.5771      1.00000
     96     -49.5769      1.00000
     97     -49.5767      1.00000
     98     -49.5756      1.00000
     99     -49.5742      1.00000
    100     -49.5724      1.00000
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   1517       4.2559      0.00000
   1518       4.2637      0.00000
   1519       4.2637      0.00000
   1520       4.2684      0.00000
   1521       4.2711      0.00000
   1522       4.2801      0.00000
   1523       4.2873      0.00000
   1524       4.2997      0.00000
   1525       4.3068      0.00000
   1526       4.3119      0.00000
   1527       4.3236      0.00000
   1528       4.3262      0.00000
   1529       4.3372      0.00000
   1530       4.3393      0.00000
   1531       4.3520      0.00000
   1532       4.3565      0.00000
   1533       4.3626      0.00000
   1534       4.3673      0.00000
   1535       4.3787      0.00000
   1536       4.3920      0.00000
   1537       4.3954      0.00000
   1538       4.3982      0.00000
   1539       4.4007      0.00000
   1540       4.4042      0.00000
   1541       4.4081      0.00000
   1542       4.4143      0.00000
   1543       4.4146      0.00000
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   1545       4.4205      0.00000
   1546       4.4289      0.00000
   1547       4.4331      0.00000
   1548       4.4350      0.00000
   1549       4.4405      0.00000
   1550       4.4469      0.00000
   1551       4.4475      0.00000
   1552       4.4674      0.00000
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   1554       4.5294      0.00000
   1555       4.5308      0.00000
   1556       4.5429      0.00000
   1557       4.5504      0.00000
   1558       4.5536      0.00000
   1559       4.5657      0.00000
   1560       4.5755      0.00000
   1561       4.5767      0.00000
   1562       4.5775      0.00000
   1563       4.5920      0.00000
   1564       4.5969      0.00000
   1565       4.6031      0.00000
   1566       4.6178      0.00000
   1567       4.6334      0.00000
   1568       4.6426      0.00000
   1569       4.6479      0.00000
   1570       4.6572      0.00000
   1571       4.6588      0.00000
   1572       4.6627      0.00000
   1573       4.6694      0.00000
   1574       4.6905      0.00000
   1575       4.6956      0.00000
   1576       4.6974      0.00000
   1577       4.7053      0.00000
   1578       4.7253      0.00000
   1579       4.7253      0.00000
   1580       4.7413      0.00000
   1581       4.7434      0.00000
   1582       4.7539      0.00000
   1583       4.7658      0.00000
   1584       4.7815      0.00000
   1585       4.8320      0.00000
   1586       4.8369      0.00000
   1587       4.8546      0.00000
   1588       4.8547      0.00000
   1589       4.8739      0.00000
   1590       4.8888      0.00000
   1591       4.9030      0.00000
   1592       4.9096      0.00000
   1593       4.9272      0.00000
   1594       4.9488      0.00000
   1595       4.9491      0.00000
   1596       4.9508      0.00000
   1597       4.9556      0.00000
   1598       4.9602      0.00000
   1599       4.9685      0.00000
   1600       4.9691      0.00000
   1601       4.9835      0.00000
   1602       5.2022      0.00000
   1603       5.2156      0.00000
   1604       5.2329      0.00000
   1605       5.2424      0.00000
   1606       5.2854      0.00000
   1607       5.2982      0.00000
   1608       5.3148      0.00000
   1609       5.5842      0.00000
   1610       5.6075      0.00000
   1611       5.6346      0.00000
   1612       5.8525      0.00000
   1613       5.8580      0.00000
   1614       5.8765      0.00000
   1615       5.8907      0.00000
   1616       5.9924      0.00000
   1617       6.0416      0.00000
   1618       6.0875      0.00000
   1619       6.1167      0.00000
   1620       6.1266      0.00000
   1621       6.1472      0.00000
   1622       6.1686      0.00000
   1623       6.2018      0.00000
   1624       6.2470      0.00000
   1625       6.3203      0.00000
   1626       6.3253      0.00000
   1627       6.3269      0.00000
   1628       6.3394      0.00000
   1629       6.3937      0.00000
   1630       6.5231      0.00000
   1631       6.5427      0.00000
   1632       6.5750      0.00000
   1633       6.5845      0.00000
   1634       6.5877      0.00000
   1635       6.6045      0.00000
   1636       6.6098      0.00000
   1637       6.6302      0.00000
   1638       6.6452      0.00000
   1639       6.6516      0.00000
   1640       6.6887      0.00000
   1641       6.7258      0.00000
   1642       6.7683      0.00000
   1643       6.7849      0.00000
   1644       6.8182      0.00000
   1645       6.8230      0.00000
   1646       6.8343      0.00000
   1647       6.8437      0.00000
   1648       6.8541      0.00000
   1649       6.8730      0.00000
   1650       6.8832      0.00000
   1651       6.8943      0.00000
   1652       6.9349      0.00000
   1653       6.9470      0.00000
   1654       6.9704      0.00000
   1655       6.9762      0.00000
   1656       6.9986      0.00000
   1657       6.9996      0.00000
   1658       7.0103      0.00000
   1659       7.0197      0.00000
   1660       7.0342      0.00000
   1661       7.0371      0.00000
   1662       7.0465      0.00000
   1663       7.0622      0.00000
   1664       7.0692      0.00000
   1665       7.0736      0.00000
   1666       7.0749      0.00000
   1667       7.0856      0.00000
   1668       7.0907      0.00000
   1669       7.0930      0.00000
   1670       7.1086      0.00000
   1671       7.1156      0.00000
   1672       7.1242      0.00000
   1673       7.1289      0.00000
   1674       7.1355      0.00000
   1675       7.2205      0.00000
   1676       7.2445      0.00000
   1677       7.2564      0.00000
   1678       7.2572      0.00000
   1679       7.2696      0.00000
   1680       7.2781      0.00000
   1681       7.2811      0.00000
   1682       7.2889      0.00000
   1683       7.2928      0.00000
   1684       7.2975      0.00000
   1685       7.3048      0.00000
   1686       7.3095      0.00000
   1687       7.3197      0.00000
   1688       7.3206      0.00000
   1689       7.3311      0.00000
   1690       7.3361      0.00000
   1691       7.3479      0.00000
   1692       7.3489      0.00000
   1693       7.3551      0.00000
   1694       7.3754      0.00000
   1695       7.3828      0.00000
   1696       7.3845      0.00000
   1697       7.3866      0.00000
   1698       7.3941      0.00000
   1699       7.3961      0.00000
   1700       7.3991      0.00000
   1701       7.4118      0.00000
   1702       7.4178      0.00000
   1703       7.4206      0.00000
   1704       7.4262      0.00000
   1705       7.4418      0.00000
   1706       7.4469      0.00000
   1707       7.6083      0.00000
   1708       7.6206      0.00000
   1709       7.6315      0.00000
   1710       7.6356      0.00000
   1711       7.6529      0.00000
   1712       7.6674      0.00000
   1713       7.6781      0.00000
   1714       7.6844      0.00000
   1715       7.6968      0.00000
   1716       7.6993      0.00000
   1717       7.7072      0.00000
   1718       7.7132      0.00000
   1719       7.7180      0.00000
   1720       7.7300      0.00000
   1721       7.7349      0.00000
   1722       7.7412      0.00000
   1723       7.7542      0.00000
   1724       7.7758      0.00000
   1725       7.7836      0.00000
   1726       7.7859      0.00000
   1727       7.7934      0.00000
   1728       7.7993      0.00000
   1729       7.8042      0.00000
   1730       7.8110      0.00000
   1731       7.8167      0.00000
   1732       7.8246      0.00000
   1733       7.8315      0.00000
   1734       7.8356      0.00000
   1735       7.8404      0.00000
   1736       7.8464      0.00000
   1737       7.8488      0.00000
   1738       7.8608      0.00000
   1739       7.8666      0.00000
   1740       7.8738      0.00000
   1741       7.8822      0.00000
   1742       7.8913      0.00000
   1743       7.8988      0.00000
   1744       7.9017      0.00000
   1745       7.9060      0.00000
   1746       7.9141      0.00000
   1747       7.9173      0.00000
   1748       7.9289      0.00000
   1749       7.9421      0.00000
   1750       7.9537      0.00000
   1751       7.9606      0.00000
   1752       7.9864      0.00000
   1753       7.9957      0.00000
   1754       8.0138      0.00000
   1755       8.0983      0.00000
   1756       8.1150      0.00000
   1757       8.1594      0.00000
   1758       8.1665      0.00000
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   1761       8.1921      0.00000
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   1764       8.2374      0.00000
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   1768       8.2688      0.00000
   1769       8.2781      0.00000
   1770       8.2839      0.00000
   1771       8.2872      0.00000
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   1773       8.3257      0.00000
   1774       8.3331      0.00000
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   1792       8.4725      0.00000
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   1794       8.4851      0.00000
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   1799       8.5230      0.00000
   1800       8.5292      0.00000
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   1827       8.7835      0.00000
   1828       8.8009      0.00000
   1829       8.8083      0.00000
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   1831       8.8201      0.00000
   1832       8.8335      0.00000
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   1889       9.4002      0.00000
   1890       9.4136      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9408      1.00000
      2     -54.9386      1.00000
      3     -49.7714      1.00000
      4     -49.7714      1.00000
      5     -49.7705      1.00000
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     10     -49.7093      1.00000
     11     -49.7092      1.00000
     12     -49.7086      1.00000
     13     -49.7040      1.00000
     14     -49.6999      1.00000
     15     -49.6993      1.00000
     16     -49.6916      1.00000
     17     -49.6872      1.00000
     18     -49.6866      1.00000
     19     -49.6863      1.00000
     20     -49.6778      1.00000
     21     -49.6750      1.00000
     22     -49.6694      1.00000
     23     -49.6522      1.00000
     24     -49.6521      1.00000
     25     -49.6502      1.00000
     26     -49.6494      1.00000
     27     -49.6441      1.00000
     28     -49.6361      1.00000
     29     -49.6345      1.00000
     30     -49.6340      1.00000
     31     -49.6262      1.00000
     32     -49.6255      1.00000
     33     -49.6247      1.00000
     34     -49.6239      1.00000
     35     -49.6236      1.00000
     36     -49.6230      1.00000
     37     -49.6213      1.00000
     38     -49.6212      1.00000
     39     -49.6211      1.00000
     40     -49.6210      1.00000
     41     -49.6206      1.00000
     42     -49.6194      1.00000
     43     -49.6182      1.00000
     44     -49.6174      1.00000
     45     -49.6121      1.00000
     46     -49.6115      1.00000
     47     -49.6106      1.00000
     48     -49.6099      1.00000
     49     -49.6097      1.00000
     50     -49.6089      1.00000
     51     -49.6070      1.00000
     52     -49.6064      1.00000
     53     -49.6056      1.00000
     54     -49.6044      1.00000
     55     -49.6042      1.00000
     56     -49.6019      1.00000
     57     -49.6017      1.00000
     58     -49.6009      1.00000
     59     -49.6002      1.00000
     60     -49.6001      1.00000
     61     -49.5988      1.00000
     62     -49.5981      1.00000
     63     -49.5981      1.00000
     64     -49.5974      1.00000
     65     -49.5970      1.00000
     66     -49.5964      1.00000
     67     -49.5960      1.00000
     68     -49.5951      1.00000
     69     -49.5950      1.00000
     70     -49.5944      1.00000
     71     -49.5927      1.00000
     72     -49.5924      1.00000
     73     -49.5898      1.00000
     74     -49.5897      1.00000
     75     -49.5873      1.00000
     76     -49.5859      1.00000
     77     -49.5853      1.00000
     78     -49.5851      1.00000
     79     -49.5851      1.00000
     80     -49.5845      1.00000
     81     -49.5835      1.00000
     82     -49.5809      1.00000
     83     -49.5806      1.00000
     84     -49.5801      1.00000
     85     -49.5800      1.00000
     86     -49.5799      1.00000
     87     -49.5796      1.00000
     88     -49.5790      1.00000
     89     -49.5787      1.00000
     90     -49.5786      1.00000
     91     -49.5785      1.00000
     92     -49.5780      1.00000
     93     -49.5778      1.00000
     94     -49.5777      1.00000
     95     -49.5771      1.00000
     96     -49.5769      1.00000
     97     -49.5767      1.00000
     98     -49.5756      1.00000
     99     -49.5742      1.00000
    100     -49.5724      1.00000
    101     -49.5719      1.00000
    102     -49.5711      1.00000
    103     -49.5695      1.00000
    104     -49.5691      1.00000
    105     -49.5689      1.00000
    106     -49.5685      1.00000
    107     -49.5683      1.00000
    108     -49.5678      1.00000
    109     -49.5676      1.00000
    110     -49.5669      1.00000
    111     -49.5662      1.00000
    112     -49.5661      1.00000
    113     -49.5661      1.00000
    114     -49.5660      1.00000
    115     -49.5648      1.00000
    116     -49.5646      1.00000
    117     -49.5645      1.00000
    118     -49.5641      1.00000
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    120     -49.5625      1.00000
    121     -49.5576      1.00000
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    123     -49.5565      1.00000
    124     -49.5558      1.00000
    125     -49.5551      1.00000
    126     -49.5548      1.00000
    127     -49.5537      1.00000
    128     -49.5528      1.00000
    129     -49.5525      1.00000
    130     -49.5524      1.00000
    131     -49.5515      1.00000
    132     -49.5502      1.00000
    133     -49.5499      1.00000
    134     -49.5493      1.00000
    135     -49.5486      1.00000
    136     -49.5485      1.00000
    137     -49.5481      1.00000
    138     -49.5474      1.00000
    139     -49.5465      1.00000
    140     -49.5453      1.00000
    141     -49.5440      1.00000
    142     -49.5439      1.00000
    143     -49.5434      1.00000
    144     -49.5414      1.00000
    145     -49.5405      1.00000
    146     -49.5402      1.00000
    147     -49.5402      1.00000
    148     -49.5397      1.00000
    149     -49.5387      1.00000
    150     -49.5382      1.00000
    151     -49.5374      1.00000
    152     -49.5369      1.00000
    153     -49.5361      1.00000
    154     -49.5355      1.00000
    155     -49.5339      1.00000
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    157     -49.5333      1.00000
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    159     -49.5325      1.00000
    160     -49.5303      1.00000
    161     -49.5302      1.00000
    162     -49.5290      1.00000
    163     -49.5287      1.00000
    164     -49.5284      1.00000
    165     -49.5283      1.00000
    166     -49.5280      1.00000
    167     -49.5270      1.00000
    168     -49.5262      1.00000
    169     -49.5258      1.00000
    170     -49.5244      1.00000
    171     -49.5238      1.00000
    172     -49.5232      1.00000
    173     -49.5230      1.00000
    174     -49.5215      1.00000
    175     -49.5214      1.00000
    176     -49.5193      1.00000
    177     -49.5167      1.00000
    178     -49.5161      1.00000
    179     -49.5114      1.00000
    180     -49.5109      1.00000
    181     -49.5104      1.00000
    182     -49.5060      1.00000
    183     -49.4993      1.00000
    184     -49.4964      1.00000
    185     -49.4955      1.00000
    186     -49.4916      1.00000
    187     -49.4905      1.00000
    188     -49.4876      1.00000
    189     -49.4811      1.00000
    190     -49.4807      1.00000
    191     -49.4805      1.00000
    192     -49.4697      1.00000
    193     -49.4224      1.00000
    194     -49.4108      1.00000
    195     -38.6802      1.00000
    196     -38.6740      1.00000
    197     -38.6738      1.00000
    198     -38.6674      1.00000
    199     -38.6239      1.00000
    200     -38.6208      1.00000
    201     -38.6160      1.00000
    202     -38.6140      1.00000
    203     -38.6129      1.00000
    204     -38.6120      1.00000
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   1356       3.3066      0.00000
   1357       3.3070      0.00000
   1358       3.3139      0.00000
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   1400       3.5569      0.00000
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   1402       3.5621      0.00000
   1403       3.5644      0.00000
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   1405       3.5726      0.00000
   1406       3.5778      0.00000
   1407       3.5820      0.00000
   1408       3.5946      0.00000
   1409       3.6007      0.00000
   1410       3.6170      0.00000
   1411       3.6430      0.00000
   1412       3.6448      0.00000
   1413       3.6621      0.00000
   1414       3.6659      0.00000
   1415       3.6661      0.00000
   1416       3.6784      0.00000
   1417       3.6817      0.00000
   1418       3.6941      0.00000
   1419       3.6943      0.00000
   1420       3.7135      0.00000
   1421       3.7156      0.00000
   1422       3.7207      0.00000
   1423       3.7328      0.00000
   1424       3.7339      0.00000
   1425       3.7429      0.00000
   1426       3.7505      0.00000
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   1428       3.7624      0.00000
   1429       3.7722      0.00000
   1430       3.7748      0.00000
   1431       3.7824      0.00000
   1432       3.7870      0.00000
   1433       3.7933      0.00000
   1434       3.8043      0.00000
   1435       3.8056      0.00000
   1436       3.8102      0.00000
   1437       3.8156      0.00000
   1438       3.8210      0.00000
   1439       3.8293      0.00000
   1440       3.8378      0.00000
   1441       3.8459      0.00000
   1442       3.8528      0.00000
   1443       3.8575      0.00000
   1444       3.8577      0.00000
   1445       3.8703      0.00000
   1446       3.8777      0.00000
   1447       3.8857      0.00000
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   1449       3.9022      0.00000
   1450       3.9065      0.00000
   1451       3.9145      0.00000
   1452       3.9394      0.00000
   1453       3.9603      0.00000
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   1455       3.9851      0.00000
   1456       3.9858      0.00000
   1457       3.9919      0.00000
   1458       4.0004      0.00000
   1459       4.0038      0.00000
   1460       4.0072      0.00000
   1461       4.0106      0.00000
   1462       4.0158      0.00000
   1463       4.0238      0.00000
   1464       4.0284      0.00000
   1465       4.0343      0.00000
   1466       4.0391      0.00000
   1467       4.0512      0.00000
   1468       4.0569      0.00000
   1469       4.0711      0.00000
   1470       4.0788      0.00000
   1471       4.0806      0.00000
   1472       4.0839      0.00000
   1473       4.0901      0.00000
   1474       4.0901      0.00000
   1475       4.1013      0.00000
   1476       4.1053      0.00000
   1477       4.1101      0.00000
   1478       4.1110      0.00000
   1479       4.1190      0.00000
   1480       4.1214      0.00000
   1481       4.1272      0.00000
   1482       4.1278      0.00000
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   1484       4.1366      0.00000
   1485       4.1382      0.00000
   1486       4.1417      0.00000
   1487       4.1426      0.00000
   1488       4.1472      0.00000
   1489       4.1516      0.00000
   1490       4.1553      0.00000
   1491       4.1557      0.00000
   1492       4.1576      0.00000
   1493       4.1618      0.00000
   1494       4.1668      0.00000
   1495       4.1670      0.00000
   1496       4.1708      0.00000
   1497       4.1744      0.00000
   1498       4.1765      0.00000
   1499       4.1781      0.00000
   1500       4.1820      0.00000
   1501       4.1891      0.00000
   1502       4.1935      0.00000
   1503       4.1969      0.00000
   1504       4.1990      0.00000
   1505       4.2020      0.00000
   1506       4.2128      0.00000
   1507       4.2128      0.00000
   1508       4.2193      0.00000
   1509       4.2207      0.00000
   1510       4.2238      0.00000
   1511       4.2303      0.00000
   1512       4.2337      0.00000
   1513       4.2406      0.00000
   1514       4.2456      0.00000
   1515       4.2493      0.00000
   1516       4.2529      0.00000
   1517       4.2565      0.00000
   1518       4.2634      0.00000
   1519       4.2657      0.00000
   1520       4.2729      0.00000
   1521       4.2734      0.00000
   1522       4.2836      0.00000
   1523       4.2912      0.00000
   1524       4.3021      0.00000
   1525       4.3056      0.00000
   1526       4.3153      0.00000
   1527       4.3237      0.00000
   1528       4.3272      0.00000
   1529       4.3293      0.00000
   1530       4.3378      0.00000
   1531       4.3470      0.00000
   1532       4.3573      0.00000
   1533       4.3574      0.00000
   1534       4.3692      0.00000
   1535       4.3780      0.00000
   1536       4.3899      0.00000
   1537       4.3915      0.00000
   1538       4.3984      0.00000
   1539       4.4027      0.00000
   1540       4.4074      0.00000
   1541       4.4080      0.00000
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   1544       4.4188      0.00000
   1545       4.4201      0.00000
   1546       4.4277      0.00000
   1547       4.4365      0.00000
   1548       4.4370      0.00000
   1549       4.4379      0.00000
   1550       4.4456      0.00000
   1551       4.4471      0.00000
   1552       4.4663      0.00000
   1553       4.5156      0.00000
   1554       4.5276      0.00000
   1555       4.5326      0.00000
   1556       4.5450      0.00000
   1557       4.5455      0.00000
   1558       4.5551      0.00000
   1559       4.5664      0.00000
   1560       4.5720      0.00000
   1561       4.5737      0.00000
   1562       4.5822      0.00000
   1563       4.5938      0.00000
   1564       4.5988      0.00000
   1565       4.6148      0.00000
   1566       4.6161      0.00000
   1567       4.6211      0.00000
   1568       4.6374      0.00000
   1569       4.6451      0.00000
   1570       4.6561      0.00000
   1571       4.6666      0.00000
   1572       4.6691      0.00000
   1573       4.6858      0.00000
   1574       4.6944      0.00000
   1575       4.6974      0.00000
   1576       4.7028      0.00000
   1577       4.7243      0.00000
   1578       4.7261      0.00000
   1579       4.7268      0.00000
   1580       4.7393      0.00000
   1581       4.7442      0.00000
   1582       4.7484      0.00000
   1583       4.7508      0.00000
   1584       4.7691      0.00000
   1585       4.8277      0.00000
   1586       4.8293      0.00000
   1587       4.8533      0.00000
   1588       4.8626      0.00000
   1589       4.8692      0.00000
   1590       4.8886      0.00000
   1591       4.8898      0.00000
   1592       4.8925      0.00000
   1593       4.9075      0.00000
   1594       4.9423      0.00000
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   1596       4.9558      0.00000
   1597       4.9559      0.00000
   1598       4.9617      0.00000
   1599       4.9695      0.00000
   1600       4.9724      0.00000
   1601       5.0167      0.00000
   1602       5.2002      0.00000
   1603       5.2209      0.00000
   1604       5.2288      0.00000
   1605       5.2422      0.00000
   1606       5.2866      0.00000
   1607       5.2922      0.00000
   1608       5.3206      0.00000
   1609       5.5926      0.00000
   1610       5.5973      0.00000
   1611       5.6406      0.00000
   1612       5.8391      0.00000
   1613       5.8554      0.00000
   1614       5.8821      0.00000
   1615       5.8866      0.00000
   1616       5.9966      0.00000
   1617       6.0427      0.00000
   1618       6.0729      0.00000
   1619       6.1131      0.00000
   1620       6.1327      0.00000
   1621       6.1448      0.00000
   1622       6.1570      0.00000
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   1624       6.2426      0.00000
   1625       6.2980      0.00000
   1626       6.3367      0.00000
   1627       6.3440      0.00000
   1628       6.3457      0.00000
   1629       6.3967      0.00000
   1630       6.5143      0.00000
   1631       6.5390      0.00000
   1632       6.5790      0.00000
   1633       6.5809      0.00000
   1634       6.5940      0.00000
   1635       6.5958      0.00000
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   1637       6.6160      0.00000
   1638       6.6383      0.00000
   1639       6.6488      0.00000
   1640       6.6802      0.00000
   1641       6.7435      0.00000
   1642       6.7491      0.00000
   1643       6.7920      0.00000
   1644       6.8183      0.00000
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   1655       6.9780      0.00000
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   1657       7.0037      0.00000
   1658       7.0102      0.00000
   1659       7.0179      0.00000
   1660       7.0257      0.00000
   1661       7.0399      0.00000
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   1663       7.0524      0.00000
   1664       7.0573      0.00000
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   1667       7.0844      0.00000
   1668       7.0954      0.00000
   1669       7.1034      0.00000
   1670       7.1051      0.00000
   1671       7.1100      0.00000
   1672       7.1222      0.00000
   1673       7.1292      0.00000
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   1675       7.2255      0.00000
   1676       7.2408      0.00000
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   1678       7.2552      0.00000
   1679       7.2698      0.00000
   1680       7.2770      0.00000
   1681       7.2791      0.00000
   1682       7.2827      0.00000
   1683       7.2907      0.00000
   1684       7.2958      0.00000
   1685       7.3036      0.00000
   1686       7.3114      0.00000
   1687       7.3173      0.00000
   1688       7.3260      0.00000
   1689       7.3275      0.00000
   1690       7.3411      0.00000
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   1693       7.3629      0.00000
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   1707       7.6050      0.00000
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   1711       7.6546      0.00000
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   1715       7.6960      0.00000
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   1719       7.7216      0.00000
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   1727       7.8002      0.00000
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   1729       7.8103      0.00000
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   1732       7.8217      0.00000
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   1739       7.8646      0.00000
   1740       7.8730      0.00000
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   1799       8.5184      0.00000
   1800       8.5254      0.00000
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   1857       9.0808      0.00000
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   1879       9.2737      0.00000
   1880       9.2936      0.00000
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   1882       9.3131      0.00000
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   1884       9.3328      0.00000
   1885       9.3428      0.00000
   1886       9.3493      0.00000
   1887       9.3684      0.00000
   1888       9.3841      0.00000
   1889       9.3916      0.00000
   1890       9.4096      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.768   0.013   0.010   6.328  -0.005  -0.004   0.001  -0.002
  0.013 -49.768   0.012  -0.005   6.327  -0.005  -0.007   0.019
  0.010   0.012 -49.769  -0.004  -0.005   6.328  -0.007   0.017
  6.328  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.327  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.328   0.001   0.001   4.601   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.019   0.017   0.000  -0.000  -0.000 -10.951  45.556
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.763   0.013   0.010   6.326  -0.005  -0.004   0.001  -0.002
  0.013 -49.762   0.011  -0.005   6.326  -0.005  -0.008   0.020
  0.010   0.011 -49.763  -0.004  -0.005   6.326  -0.007   0.018
  6.326  -0.005  -0.004   4.605   0.001   0.001  -0.000   0.000
 -0.005   6.326  -0.005   0.001   4.605   0.001   0.000  -0.000
 -0.004  -0.005   6.326   0.001   0.001   4.605   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.951  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001  -0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.005  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.000   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.005  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.063   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.062   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.000  -0.003   0.010   0.009   0.804   0.012   0.010   0.014   0.003   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.003   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.056   6.281
    2        0.138   6.089   0.056   6.282
    3        0.137   6.088   0.056   6.281
    4        0.138   6.089   0.056   6.282
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.056   6.283
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.056   6.283
    9        2.032   5.861   0.259   8.152
   10        2.032   5.860   0.260   8.152
   11        2.032   5.861   0.259   8.152
   12        2.032   5.860   0.259   8.152
   13        2.032   5.860   0.258   8.151
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.151
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.034   5.862   0.269   8.165
   19        2.033   5.863   0.271   8.167
   20        2.034   5.862   0.269   8.165
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.265   8.159
   26        2.033   5.862   0.267   8.161
   27        2.033   5.861   0.265   8.159
   28        2.033   5.862   0.267   8.161
   29        2.033   5.863   0.270   8.165
   30        2.033   5.862   0.267   8.162
   31        2.033   5.862   0.269   8.165
   32        2.033   5.862   0.267   8.162
   33        2.035   5.867   0.278   8.180
   34        2.035   5.867   0.279   8.180
   35        2.035   5.867   0.278   8.180
   36        2.035   5.867   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.036   5.867   0.280   8.183
   39        2.035   5.867   0.280   8.182
   40        2.036   5.867   0.280   8.183
   41        2.038   5.868   0.296   8.202
   42        2.038   5.868   0.297   8.203
   43        2.038   5.868   0.296   8.202
   44        2.038   5.868   0.297   8.203
   45        2.037   5.869   0.298   8.203
   46        2.037   5.868   0.294   8.199
   47        2.037   5.869   0.298   8.203
   48        2.037   5.868   0.294   8.199
   49        2.037   5.868   0.291   8.197
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.037   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.036   5.867   0.289   8.193
   57        2.036   5.867   0.288   8.192
   58        2.036   5.868   0.288   8.193
   59        2.036   5.867   0.288   8.192
   60        2.036   5.868   0.289   8.193
   61        2.037   5.868   0.292   8.197
   62        2.036   5.867   0.288   8.192
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.288   8.192
   65        0.329   6.403   5.796  12.528
   66        0.328   6.401   5.797  12.526
   67        0.328   6.403   5.796  12.527
   68        0.328   6.401   5.797  12.526
   69        0.328   6.402   5.796  12.527
   70        0.322   6.391   5.814  12.526
   71        0.328   6.402   5.796  12.527
   72        0.322   6.392   5.814  12.528
   73        0.329   6.404   5.795  12.528
   74        0.324   6.395   5.810  12.529
   75        0.329   6.404   5.795  12.528
   76        0.324   6.395   5.811  12.529
   77        0.329   6.404   5.795  12.528
   78        0.328   6.403   5.795  12.527
   79        0.329   6.404   5.795  12.528
   80        0.328   6.403   5.795  12.527
   81        0.325   6.397   5.815  12.537
   82        0.330   6.406   5.800  12.536
   83        0.325   6.397   5.816  12.538
   84        0.330   6.406   5.800  12.535
   85        0.330   6.406   5.800  12.536
   86        0.330   6.405   5.799  12.534
   87        0.330   6.406   5.800  12.537
   88        0.330   6.405   5.799  12.534
   89        0.319   6.387   5.814  12.520
   90        0.327   6.402   5.794  12.523
   91        0.319   6.386   5.814  12.519
   92        0.327   6.402   5.794  12.523
   93        0.327   6.401   5.793  12.521
   94        0.327   6.400   5.792  12.519
   95        0.327   6.401   5.793  12.521
   96        0.327   6.400   5.792  12.519
   97        0.325   6.396   5.793  12.514
   98        0.324   6.395   5.795  12.514
   99        0.325   6.396   5.793  12.515
  100        0.324   6.395   5.795  12.514
  101        0.324   6.393   5.796  12.513
  102        0.324   6.394   5.795  12.513
  103        0.323   6.393   5.796  12.512
  104        0.324   6.394   5.795  12.513
  105        0.328   6.403   5.802  12.533
  106        0.328   6.403   5.796  12.528
  107        0.328   6.403   5.801  12.533
  108        0.328   6.403   5.796  12.528
  109        0.328   6.403   5.803  12.533
  110        0.328   6.403   5.796  12.527
  111        0.327   6.402   5.803  12.532
  112        0.328   6.403   5.796  12.526
  113        0.323   6.391   5.787  12.502
  114        0.320   6.387   5.796  12.504
  115        0.323   6.391   5.787  12.501
  116        0.320   6.387   5.796  12.504
  117        0.323   6.390   5.787  12.500
  118        0.320   6.384   5.794  12.498
  119        0.323   6.390   5.787  12.500
  120        0.320   6.385   5.794  12.499
  121        0.323   6.391   5.789  12.503
  122        0.323   6.391   5.788  12.502
  123        0.323   6.391   5.789  12.502
  124        0.323   6.391   5.788  12.502
  125        0.316   6.379   5.803  12.498
  126        0.323   6.391   5.790  12.504
  127        0.317   6.380   5.803  12.500
  128        0.323   6.391   5.790  12.504
  129        0.353   0.446   0.000   0.799
  130        0.353   0.446   0.000   0.799
  131        0.353   0.446   0.000   0.799
  132        0.353   0.446   0.000   0.799
  133        0.353   0.446   0.000   0.799
  134        0.352   0.445   0.000   0.797
  135        0.353   0.446   0.000   0.799
  136        0.352   0.445   0.000   0.797
  137        0.350   0.439   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.439   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.350   0.438   0.000   0.788
  142        0.351   0.439   0.000   0.789
  143        0.350   0.438   0.000   0.788
  144        0.351   0.439   0.000   0.789
  145        0.352   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.352   0.445   0.000   0.797
  148        0.352   0.445   0.000   0.798
  149        0.352   0.445   0.000   0.797
  150        0.352   0.445   0.000   0.798
  151        0.353   0.446   0.000   0.799
  152        0.353   0.446   0.000   0.799
  153        0.353   0.446   0.000   0.799
  154        0.353   0.446   0.000   0.799
  155        0.353   0.447   0.000   0.800
  156        0.353   0.446   0.000   0.798
  157        0.353   0.447   0.000   0.800
  158        0.353   0.446   0.000   0.798
  159        1.548   3.415   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.415   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.416   0.000   4.964
  164        1.548   3.419   0.000   4.967
  165        1.548   3.417   0.000   4.965
  166        1.548   3.419   0.000   4.967
  167        1.553   3.430   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.455   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.451   0.000   5.015
  180        1.563   3.454   0.000   5.017
  181        1.564   3.451   0.000   5.015
  182        1.563   3.454   0.000   5.018
  183        1.558   3.519   0.000   5.077
  184        1.558   3.521   0.000   5.079
  185        1.558   3.519   0.000   5.077
  186        1.558   3.521   0.000   5.079
  187        1.558   3.521   0.000   5.079
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.079
  190        1.558   3.521   0.000   5.079
  191        1.562   3.449   0.000   5.011
  192        1.562   3.447   0.000   5.009
  193        1.562   3.449   0.000   5.011
  194        1.562   3.447   0.000   5.010
  195        1.562   3.449   0.000   5.011
  196        1.562   3.447   0.000   5.009
  197        1.562   3.449   0.000   5.011
  198        1.562   3.447   0.000   5.009
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.514   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.514   0.000   5.071
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.077
  208        1.558   3.521   0.000   5.080
  209        1.559   3.519   0.000   5.077
  210        1.558   3.521   0.000   5.080
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.079
  215        1.570   3.472   0.000   5.042
  216        1.558   3.519   0.000   5.077
  217        1.570   3.472   0.000   5.042
  218        1.558   3.519   0.000   5.077
  219        1.558   3.520   0.000   5.078
  220        1.558   3.520   0.000   5.077
  221        1.558   3.520   0.000   5.078
  222        1.558   3.520   0.000   5.078
  223        1.556   3.515   0.000   5.071
  224        1.556   3.513   0.000   5.069
  225        1.556   3.515   0.000   5.071
  226        1.556   3.513   0.000   5.069
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.510   0.000   5.066
  230        1.556   3.513   0.000   5.069
  231        1.557   3.517   0.000   5.074
  232        1.557   3.517   0.000   5.073
  233        1.557   3.517   0.000   5.074
  234        1.557   3.517   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.016
  240        1.564   3.453   0.000   5.016
  241        1.564   3.452   0.000   5.016
  242        1.564   3.453   0.000   5.016
  243        1.564   3.453   0.000   5.016
  244        1.564   3.454   0.000   5.018
  245        1.564   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.017
  247        1.558   3.524   0.000   5.082
  248        1.558   3.522   0.000   5.081
  249        1.558   3.524   0.000   5.082
  250        1.558   3.522   0.000   5.080
  251        1.558   3.522   0.000   5.081
  252        1.558   3.521   0.000   5.079
  253        1.558   3.522   0.000   5.080
  254        1.558   3.521   0.000   5.079
  255        1.562   3.450   0.000   5.013
  256        1.562   3.450   0.000   5.012
  257        1.562   3.450   0.000   5.013
  258        1.562   3.450   0.000   5.012
  259        1.562   3.450   0.000   5.012
  260        1.562   3.450   0.000   5.012
  261        1.562   3.451   0.000   5.013
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.516   0.000   5.073
  268        1.557   3.516   0.000   5.073
  269        1.557   3.516   0.000   5.073
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.077
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.078
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.078
  278        1.557   3.520   0.000   5.077
  279        1.558   3.454   0.000   5.011
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.557   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.455   0.000   5.012
  285        1.558   3.454   0.000   5.011
  286        1.557   3.455   0.000   5.012
  287        1.562   3.441   0.000   5.004
  288        1.562   3.442   0.000   5.004
  289        1.562   3.442   0.000   5.004
  290        1.562   3.442   0.000   5.004
  291        1.563   3.438   0.000   5.001
  292        1.562   3.442   0.000   5.005
  293        1.562   3.438   0.000   5.000
  294        1.562   3.442   0.000   5.005
  295        1.557   3.511   0.000   5.069
  296        1.557   3.513   0.000   5.070
  297        1.557   3.511   0.000   5.069
  298        1.557   3.513   0.000   5.070
  299        1.558   3.512   0.000   5.070
  300        1.558   3.512   0.000   5.070
  301        1.558   3.512   0.000   5.070
  302        1.558   3.513   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.079
  307        1.557   3.524   0.000   5.081
  308        1.557   3.521   0.000   5.078
  309        1.557   3.524   0.000   5.081
  310        1.557   3.521   0.000   5.078
  311        1.557   3.451   0.000   5.008
  312        1.557   3.452   0.000   5.009
  313        1.557   3.451   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.451   0.000   5.008
  316        1.557   3.450   0.000   5.007
  317        1.557   3.451   0.000   5.008
  318        1.557   3.451   0.000   5.008
  319        1.563   3.448   0.000   5.011
  320        1.563   3.443   0.000   5.006
  321        1.563   3.448   0.000   5.011
  322        1.563   3.443   0.000   5.006
  323        1.563   3.442   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.513   0.000   5.070
  328        1.558   3.512   0.000   5.069
  329        1.558   3.513   0.000   5.070
  330        1.558   3.512   0.000   5.069
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.070
  335        1.569   3.478   0.000   5.047
  336        1.557   3.521   0.000   5.078
  337        1.569   3.478   0.000   5.048
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.079
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.079
  343        1.552   3.510   0.000   5.062
  344        1.552   3.509   0.000   5.061
  345        1.552   3.510   0.000   5.063
  346        1.552   3.509   0.000   5.062
  347        1.552   3.509   0.000   5.062
  348        1.552   3.510   0.000   5.062
  349        1.552   3.510   0.000   5.062
  350        1.552   3.510   0.000   5.062
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.064
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.069
  360        1.558   3.512   0.000   5.069
  361        1.558   3.512   0.000   5.069
  362        1.558   3.512   0.000   5.069
  363        1.570   3.467   0.000   5.037
  364        1.558   3.511   0.000   5.069
  365        1.570   3.467   0.000   5.037
  366        1.558   3.511   0.000   5.069
  367        2.261   6.287   1.997  10.545
  368        2.261   6.287   1.997  10.545
--------------------------------------------------
tot        475.0971537.680 391.0612403.838
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.023
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.023
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.017   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.017   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.826   3.921
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.826   3.921
   69        0.018   0.078   3.829   3.924
   70        0.019   0.074   3.777   3.870
   71        0.018   0.078   3.829   3.924
   72        0.019   0.074   3.777   3.871
   73        0.017   0.078   3.833   3.928
   74        0.019   0.075   3.789   3.883
   75        0.017   0.078   3.833   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.782   3.875
   82        0.017   0.077   3.826   3.921
   83        0.018   0.075   3.782   3.875
   84        0.017   0.077   3.826   3.921
   85        0.017   0.077   3.826   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.774   3.864
   90        0.017   0.076   3.833   3.927
   91        0.019   0.071   3.773   3.864
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.834   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.834   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.835   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.829   3.925
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.827   3.926
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.937
  115        0.022   0.082   3.849   3.954
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.936
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.917
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.917
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.345   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.345   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.181   0.000   0.189
  184        0.008   0.180   0.000   0.188
  185        0.007   0.181   0.000   0.189
  186        0.008   0.180   0.000   0.188
  187        0.008   0.179   0.000   0.186
  188        0.008   0.179   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.179   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.330   0.000   0.342
  193        0.013   0.329   0.000   0.342
  194        0.013   0.330   0.000   0.342
  195        0.013   0.330   0.000   0.343
  196        0.013   0.330   0.000   0.343
  197        0.013   0.330   0.000   0.343
  198        0.013   0.330   0.000   0.343
  199        0.008   0.178   0.000   0.186
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.187
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.187
  206        0.007   0.183   0.000   0.190
  207        0.007   0.191   0.000   0.199
  208        0.008   0.181   0.000   0.189
  209        0.007   0.191   0.000   0.199
  210        0.008   0.181   0.000   0.189
  211        0.008   0.183   0.000   0.191
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.191
  214        0.008   0.183   0.000   0.191
  215        0.007   0.108   0.000   0.114
  216        0.008   0.178   0.000   0.186
  217        0.007   0.108   0.000   0.114
  218        0.008   0.178   0.000   0.186
  219        0.008   0.177   0.000   0.185
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.185
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.171   0.000   0.178
  228        0.007   0.165   0.000   0.172
  229        0.007   0.171   0.000   0.178
  230        0.007   0.165   0.000   0.172
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.181
  235        0.006   0.110   0.000   0.117
  236        0.007   0.175   0.000   0.182
  237        0.006   0.110   0.000   0.117
  238        0.007   0.175   0.000   0.182
  239        0.014   0.343   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.343   0.000   0.357
  245        0.013   0.337   0.000   0.350
  246        0.014   0.343   0.000   0.357
  247        0.008   0.176   0.000   0.183
  248        0.008   0.181   0.000   0.189
  249        0.008   0.176   0.000   0.183
  250        0.008   0.181   0.000   0.189
  251        0.008   0.180   0.000   0.188
  252        0.008   0.183   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.183   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.345
  257        0.013   0.331   0.000   0.344
  258        0.013   0.331   0.000   0.345
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.180
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.180
  275        0.008   0.174   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.174   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.321   0.000   0.334
  280        0.013   0.320   0.000   0.334
  281        0.013   0.321   0.000   0.335
  282        0.013   0.320   0.000   0.333
  283        0.013   0.319   0.000   0.331
  284        0.013   0.318   0.000   0.331
  285        0.013   0.319   0.000   0.331
  286        0.013   0.317   0.000   0.331
  287        0.013   0.338   0.000   0.351
  288        0.013   0.338   0.000   0.351
  289        0.013   0.338   0.000   0.351
  290        0.013   0.338   0.000   0.351
  291        0.012   0.327   0.000   0.339
  292        0.013   0.337   0.000   0.350
  293        0.012   0.327   0.000   0.339
  294        0.013   0.337   0.000   0.350
  295        0.007   0.180   0.000   0.187
  296        0.007   0.181   0.000   0.188
  297        0.007   0.180   0.000   0.187
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.181   0.000   0.189
  301        0.007   0.181   0.000   0.189
  302        0.007   0.181   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.182
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.182
  307        0.007   0.169   0.000   0.176
  308        0.007   0.174   0.000   0.182
  309        0.007   0.169   0.000   0.176
  310        0.007   0.174   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.329
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.329
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.354
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.354
  323        0.013   0.339   0.000   0.353
  324        0.013   0.341   0.000   0.355
  325        0.013   0.340   0.000   0.353
  326        0.013   0.341   0.000   0.355
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.184
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.184
  331        0.007   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.007   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.113
  336        0.007   0.172   0.000   0.180
  337        0.006   0.107   0.000   0.113
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.183
  352        0.007   0.185   0.000   0.192
  353        0.007   0.175   0.000   0.183
  354        0.007   0.185   0.000   0.192
  355        0.007   0.177   0.000   0.185
  356        0.007   0.178   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.178   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.008   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.008   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.120
  364        0.008   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.121
  366        0.008   0.181   0.000   0.189
  367        0.006   0.010   0.107   0.122
  368        0.006   0.010   0.107   0.123
--------------------------------------------------
tot          3.387  48.878 246.082 298.346
 
    FORLOC:  cpu time    0.5069: real time    0.5076
    FORNL :  cpu time  918.7913: real time  919.0984
    STRESS:  cpu time  959.5351: real time  960.1594
    FORCOR:  cpu time    1.4618: real time    1.4688
    OFIELD:  cpu time    0.0050: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9064.79447  9064.79447  9064.79447
  Ewald  -56761.75371-56993.70652-56928.46987  -594.18048  -817.70144  -732.83541
  Hartree 41241.25303 41100.67231 40940.64731  -346.45155  -607.97915  -508.94272
  E(xc)  -15306.72064-15307.73736-15305.89522    -0.87551    -0.85110    -0.89170
  Local  -26578.22461-26199.48315-26107.26843   933.45006  1424.16280  1238.91909
  n-local -8762.65479 -8766.65071 -8762.50271     0.25612     2.76921     0.33762
  augment 12431.97744 12425.68735 12431.97972     0.62977    -1.46203    -1.70278
  Kinetic 44671.85003 44676.69279 44667.46515     7.49600     1.13425     4.84101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.52120     0.26917     0.75043     0.32442     0.07255    -0.27489
  in kB       0.14317     0.07394     0.20614     0.08912     0.01993    -0.07551
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5832.63
      direct lattice vectors                 reciprocal lattice vectors
    18.011044570 -0.072341950 -0.101413919     0.055524171  0.000226804  0.000314697
    -0.072632437 17.950569225 -0.122039308     0.000225899  0.055712026  0.000378301
    -0.101759738 -0.122098736 18.042149049     0.000313626  0.000378118  0.055430098

  length of vectors
    18.011475360 17.951131011 18.042849150     0.055525526  0.055713768  0.055432274


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.155E+03 0.568E+02 0.112E+03   -.154E+03 -.570E+02 -.111E+03   -.158E+01 0.154E+00 -.174E+01
   0.158E+03 0.545E+02 0.970E+02   -.156E+03 -.547E+02 -.953E+02   -.174E+01 0.229E+00 -.168E+01
   0.155E+03 0.567E+02 0.112E+03   -.153E+03 -.569E+02 -.111E+03   -.158E+01 0.151E+00 -.174E+01
   0.158E+03 0.544E+02 0.969E+02   -.156E+03 -.546E+02 -.952E+02   -.174E+01 0.224E+00 -.168E+01
   0.139E+03 0.554E+02 0.127E+03   -.137E+03 -.557E+02 -.125E+03   -.165E+01 0.366E+00 -.188E+01
   0.138E+03 0.621E+02 0.739E+02   -.136E+03 -.621E+02 -.720E+02   -.195E+01 0.325E-01 -.195E+01
   0.139E+03 0.548E+02 0.127E+03   -.137E+03 -.551E+02 -.125E+03   -.165E+01 0.362E+00 -.186E+01
   0.138E+03 0.619E+02 0.734E+02   -.136E+03 -.619E+02 -.715E+02   -.195E+01 0.374E-01 -.195E+01
   -.837E+02 -.655E+02 0.155E+03   0.825E+02 0.640E+02 -.153E+03   0.118E+01 0.154E+01 -.223E+01
   -.805E+02 -.730E+02 0.906E+02   0.791E+02 0.714E+02 -.883E+02   0.138E+01 0.160E+01 -.231E+01
   -.843E+02 -.658E+02 0.155E+03   0.831E+02 0.643E+02 -.152E+03   0.119E+01 0.154E+01 -.223E+01
   -.807E+02 -.734E+02 0.909E+02   0.793E+02 0.718E+02 -.886E+02   0.138E+01 0.160E+01 -.231E+01
   -.924E+02 -.669E+02 0.137E+03   0.912E+02 0.652E+02 -.135E+03   0.119E+01 0.166E+01 -.229E+01
   -.928E+02 -.660E+02 0.120E+03   0.915E+02 0.644E+02 -.118E+03   0.128E+01 0.158E+01 -.220E+01
   -.921E+02 -.672E+02 0.137E+03   0.909E+02 0.655E+02 -.135E+03   0.119E+01 0.166E+01 -.229E+01
   -.927E+02 -.663E+02 0.120E+03   0.914E+02 0.647E+02 -.118E+03   0.128E+01 0.158E+01 -.220E+01
   -.108E+03 0.161E+03 -.951E+02   0.106E+03 -.160E+03 0.947E+02   0.210E+01 -.168E+01 0.433E+00
   -.131E+03 0.123E+03 -.668E+02   0.129E+03 -.120E+03 0.661E+02   0.209E+01 -.208E+01 0.649E+00
   -.107E+03 0.161E+03 -.953E+02   0.105E+03 -.159E+03 0.949E+02   0.210E+01 -.168E+01 0.429E+00
   -.131E+03 0.122E+03 -.667E+02   0.129E+03 -.120E+03 0.660E+02   0.210E+01 -.209E+01 0.651E+00
   -.139E+03 0.126E+03 -.805E+02   0.137E+03 -.124E+03 0.797E+02   0.203E+01 -.222E+01 0.769E+00
   -.133E+03 0.125E+03 -.739E+02   0.131E+03 -.123E+03 0.732E+02   0.210E+01 -.213E+01 0.736E+00
   -.139E+03 0.126E+03 -.804E+02   0.137E+03 -.124E+03 0.797E+02   0.202E+01 -.222E+01 0.769E+00
   -.133E+03 0.125E+03 -.737E+02   0.131E+03 -.122E+03 0.730E+02   0.209E+01 -.213E+01 0.733E+00
   0.167E+03 -.471E+02 -.139E+03   -.166E+03 0.457E+02 0.137E+03   -.141E+01 0.140E+01 0.210E+01
   0.161E+03 -.438E+02 -.131E+03   -.160E+03 0.425E+02 0.129E+03   -.164E+01 0.126E+01 0.204E+01
   0.167E+03 -.472E+02 -.139E+03   -.166E+03 0.458E+02 0.137E+03   -.141E+01 0.140E+01 0.210E+01
   0.161E+03 -.438E+02 -.131E+03   -.160E+03 0.426E+02 0.129E+03   -.165E+01 0.126E+01 0.204E+01
   0.120E+03 -.679E+02 -.158E+03   -.119E+03 0.669E+02 0.156E+03   -.151E+01 0.928E+00 0.191E+01
   0.149E+03 -.422E+02 -.125E+03   -.148E+03 0.409E+02 0.123E+03   -.163E+01 0.130E+01 0.202E+01
   0.120E+03 -.686E+02 -.158E+03   -.119E+03 0.676E+02 0.156E+03   -.151E+01 0.919E+00 0.192E+01
   0.149E+03 -.425E+02 -.126E+03   -.148E+03 0.412E+02 0.124E+03   -.163E+01 0.130E+01 0.202E+01
   0.116E+03 0.795E+02 0.107E+03   -.114E+03 -.785E+02 -.107E+03   -.106E+01 -.988E+00 -.797E+00
   0.673E+02 0.931E+02 0.837E+02   -.658E+02 -.919E+02 -.828E+02   -.150E+01 -.118E+01 -.949E+00
   0.115E+03 0.788E+02 0.107E+03   -.114E+03 -.778E+02 -.107E+03   -.106E+01 -.983E+00 -.794E+00
   0.672E+02 0.927E+02 0.836E+02   -.657E+02 -.915E+02 -.826E+02   -.150E+01 -.117E+01 -.949E+00
   0.393E+02 0.910E+02 0.931E+02   -.377E+02 -.898E+02 -.921E+02   -.167E+01 -.122E+01 -.997E+00
   0.534E+02 0.928E+02 0.847E+02   -.519E+02 -.917E+02 -.837E+02   -.148E+01 -.117E+01 -.100E+01
   0.397E+02 0.901E+02 0.932E+02   -.380E+02 -.889E+02 -.922E+02   -.167E+01 -.122E+01 -.996E+00
   0.535E+02 0.922E+02 0.847E+02   -.520E+02 -.911E+02 -.837E+02   -.148E+01 -.117E+01 -.100E+01
   -.598E+02 -.178E+03 0.125E+03   0.590E+02 0.177E+03 -.123E+03   0.856E+00 0.180E+01 -.187E+01
   -.745E+02 -.182E+03 0.117E+03   0.739E+02 0.181E+03 -.115E+03   0.669E+00 0.177E+01 -.178E+01
   -.597E+02 -.179E+03 0.125E+03   0.589E+02 0.177E+03 -.124E+03   0.854E+00 0.181E+01 -.187E+01
   -.746E+02 -.183E+03 0.116E+03   0.739E+02 0.181E+03 -.115E+03   0.669E+00 0.177E+01 -.178E+01
   -.149E+03 -.162E+03 0.144E+03   0.148E+03 0.161E+03 -.142E+03   0.316E+00 0.159E+01 -.169E+01
   -.914E+02 -.183E+03 0.116E+03   0.907E+02 0.181E+03 -.114E+03   0.689E+00 0.181E+01 -.181E+01
   -.149E+03 -.164E+03 0.144E+03   0.149E+03 0.162E+03 -.142E+03   0.321E+00 0.159E+01 -.169E+01
   -.914E+02 -.184E+03 0.116E+03   0.907E+02 0.182E+03 -.114E+03   0.690E+00 0.181E+01 -.181E+01
   -.852E+02 0.137E+03 -.644E+02   0.837E+02 -.135E+03 0.638E+02   0.145E+01 -.222E+01 0.584E+00
   -.923E+02 0.139E+03 -.950E+02   0.909E+02 -.137E+03 0.945E+02   0.142E+01 -.223E+01 0.552E+00
   -.854E+02 0.137E+03 -.643E+02   0.839E+02 -.135E+03 0.637E+02   0.145E+01 -.221E+01 0.587E+00
   -.924E+02 0.139E+03 -.950E+02   0.909E+02 -.136E+03 0.944E+02   0.142E+01 -.223E+01 0.553E+00
   -.131E+03 0.138E+03 -.540E+02   0.130E+03 -.136E+03 0.534E+02   0.129E+01 -.237E+01 0.602E+00
   -.118E+03 0.138E+03 -.105E+03   0.117E+03 -.136E+03 0.105E+03   0.125E+01 -.209E+01 0.642E+00
   -.131E+03 0.137E+03 -.542E+02   0.129E+03 -.135E+03 0.536E+02   0.129E+01 -.237E+01 0.600E+00
   -.118E+03 0.138E+03 -.105E+03   0.117E+03 -.135E+03 0.105E+03   0.125E+01 -.209E+01 0.639E+00
   0.768E+02 -.126E+03 -.116E+03   -.756E+02 0.125E+03 0.114E+03   -.120E+01 0.819E+00 0.215E+01
   0.626E+02 -.126E+03 -.166E+03   -.614E+02 0.125E+03 0.164E+03   -.123E+01 0.549E+00 0.218E+01
   0.772E+02 -.127E+03 -.116E+03   -.759E+02 0.126E+03 0.114E+03   -.121E+01 0.826E+00 0.215E+01
   0.627E+02 -.126E+03 -.166E+03   -.615E+02 0.126E+03 0.164E+03   -.123E+01 0.552E+00 0.218E+01
   0.351E+02 -.127E+03 -.130E+03   -.337E+02 0.126E+03 0.127E+03   -.136E+01 0.703E+00 0.209E+01
   0.412E+02 -.130E+03 -.156E+03   -.399E+02 0.129E+03 0.154E+03   -.134E+01 0.755E+00 0.209E+01
   0.348E+02 -.128E+03 -.130E+03   -.334E+02 0.127E+03 0.127E+03   -.136E+01 0.702E+00 0.208E+01
   0.410E+02 -.131E+03 -.156E+03   -.397E+02 0.130E+03 0.154E+03   -.134E+01 0.760E+00 0.209E+01
   0.135E+03 -.899E+02 0.231E+01   -.134E+03 0.905E+02 -.352E+01   -.901E+00 -.688E+00 0.121E+01
   0.153E+03 -.892E+02 -.247E+02   -.152E+03 0.898E+02 0.234E+02   -.916E+00 -.628E+00 0.129E+01
   0.135E+03 -.903E+02 0.213E+01   -.134E+03 0.909E+02 -.334E+01   -.900E+00 -.687E+00 0.121E+01
   0.153E+03 -.900E+02 -.246E+02   -.152E+03 0.906E+02 0.234E+02   -.916E+00 -.626E+00 0.129E+01
   0.112E+03 -.904E+02 0.112E+02   -.111E+03 0.910E+02 -.125E+02   -.112E+01 -.664E+00 0.131E+01
   0.301E+02 -.102E+03 -.105E+03   -.274E+02 0.101E+03 0.105E+03   -.261E+01 0.545E+00 -.178E+00
   0.112E+03 -.918E+02 0.112E+02   -.111E+03 0.925E+02 -.125E+02   -.113E+01 -.668E+00 0.131E+01
   0.300E+02 -.103E+03 -.105E+03   -.274E+02 0.103E+03 0.105E+03   -.259E+01 0.532E+00 -.179E+00
   -.819E+02 -.879E+02 0.111E+02   0.821E+02 0.890E+02 -.118E+02   -.240E+00 -.105E+01 0.679E+00
   -.689E+01 -.825E+02 -.105E+03   0.572E+01 0.845E+02 0.106E+03   0.116E+01 -.197E+01 -.127E+01
   -.817E+02 -.889E+02 0.113E+02   0.820E+02 0.899E+02 -.120E+02   -.242E+00 -.105E+01 0.668E+00
   -.699E+01 -.837E+02 -.105E+03   0.580E+01 0.857E+02 0.106E+03   0.118E+01 -.197E+01 -.129E+01
   -.971E+02 -.892E+02 -.318E+01   0.974E+02 0.903E+02 0.255E+01   -.334E+00 -.110E+01 0.641E+00
   -.114E+03 -.864E+02 -.269E+02   0.114E+03 0.876E+02 0.262E+02   -.356E+00 -.123E+01 0.663E+00
   -.971E+02 -.901E+02 -.333E+01   0.975E+02 0.912E+02 0.269E+01   -.335E+00 -.110E+01 0.647E+00
   -.114E+03 -.874E+02 -.271E+02   0.114E+03 0.886E+02 0.264E+02   -.359E+00 -.124E+01 0.672E+00
   0.749E+02 -.201E+02 0.924E+02   -.767E+02 0.196E+02 -.942E+02   0.186E+01 0.490E+00 0.174E+01
   0.813E+02 -.815E+02 -.250E+02   -.825E+02 0.823E+02 0.251E+02   0.113E+01 -.786E+00 -.125E+00
   0.752E+02 -.222E+02 0.928E+02   -.771E+02 0.217E+02 -.946E+02   0.188E+01 0.491E+00 0.173E+01
   0.815E+02 -.823E+02 -.250E+02   -.827E+02 0.831E+02 0.252E+02   0.113E+01 -.785E+00 -.128E+00
   0.901E+02 -.831E+02 0.891E+01   -.914E+02 0.840E+02 -.879E+01   0.125E+01 -.908E+00 -.107E+00
   0.879E+02 -.829E+02 -.683E+01   -.891E+02 0.838E+02 0.696E+01   0.122E+01 -.887E+00 -.139E+00
   0.898E+02 -.835E+02 0.880E+01   -.910E+02 0.844E+02 -.869E+01   0.124E+01 -.909E+00 -.999E-01
   0.878E+02 -.833E+02 -.700E+01   -.890E+02 0.841E+02 0.713E+01   0.122E+01 -.890E+00 -.137E+00
   0.952E+02 0.526E+02 0.974E+02   -.948E+02 -.510E+02 -.981E+02   -.351E+00 -.171E+01 0.655E+00
   0.825E+02 0.109E+03 -.311E+02   -.834E+02 -.108E+03 0.318E+02   0.937E+00 -.224E+00 -.774E+00
   0.947E+02 0.507E+02 0.976E+02   -.944E+02 -.490E+02 -.982E+02   -.363E+00 -.171E+01 0.649E+00
   0.823E+02 0.108E+03 -.310E+02   -.833E+02 -.108E+03 0.318E+02   0.939E+00 -.227E+00 -.780E+00
   0.909E+02 0.109E+03 0.202E+01   -.918E+02 -.109E+03 -.140E+01   0.944E+00 -.128E-01 -.608E+00
   0.888E+02 0.110E+03 -.150E+02   -.897E+02 -.110E+03 0.157E+02   0.933E+00 -.561E-01 -.668E+00
   0.911E+02 0.109E+03 0.183E+01   -.921E+02 -.109E+03 -.121E+01   0.946E+00 -.141E-01 -.602E+00
   0.889E+02 0.109E+03 -.150E+02   -.898E+02 -.109E+03 0.157E+02   0.935E+00 -.569E-01 -.666E+00
   -.689E+02 0.909E+02 0.368E+02   0.696E+02 -.922E+02 -.362E+02   -.694E+00 0.134E+01 -.661E+00
   -.697E+02 0.945E+02 -.572E+01   0.704E+02 -.957E+02 0.678E+01   -.714E+00 0.119E+01 -.107E+01
   -.694E+02 0.912E+02 0.368E+02   0.700E+02 -.926E+02 -.361E+02   -.701E+00 0.134E+01 -.662E+00
   -.699E+02 0.944E+02 -.533E+01   0.706E+02 -.956E+02 0.639E+01   -.714E+00 0.119E+01 -.107E+01
   -.110E+03 0.882E+02 0.358E+02   0.111E+03 -.895E+02 -.351E+02   -.990E+00 0.129E+01 -.738E+00
   -.115E+03 0.885E+02 -.887E+01   0.116E+03 -.898E+02 0.993E+01   -.879E+00 0.137E+01 -.106E+01
   -.109E+03 0.880E+02 0.355E+02   0.110E+03 -.893E+02 -.348E+02   -.986E+00 0.130E+01 -.740E+00
   -.115E+03 0.883E+02 -.831E+01   0.116E+03 -.896E+02 0.937E+01   -.870E+00 0.136E+01 -.106E+01
   -.534E+02 0.729E+02 0.129E+02   0.542E+02 -.736E+02 -.128E+02   -.826E+00 0.651E+00 -.580E-01
   -.910E+02 0.818E+02 0.150E+02   0.919E+02 -.827E+02 -.150E+02   -.869E+00 0.880E+00 -.427E-01
   -.539E+02 0.729E+02 0.125E+02   0.547E+02 -.735E+02 -.125E+02   -.831E+00 0.655E+00 -.533E-01
   -.914E+02 0.820E+02 0.150E+02   0.922E+02 -.829E+02 -.149E+02   -.867E+00 0.879E+00 -.403E-01
   -.153E+03 0.897E+02 0.179E+02   0.153E+03 -.903E+02 -.179E+02   -.894E+00 0.613E+00 -.410E-01
   -.116E+03 0.835E+02 0.156E+02   0.117E+03 -.844E+02 -.155E+02   -.949E+00 0.856E+00 -.910E-01
   -.152E+03 0.898E+02 0.180E+02   0.153E+03 -.904E+02 -.180E+02   -.897E+00 0.599E+00 -.386E-01
   -.116E+03 0.834E+02 0.152E+02   0.116E+03 -.843E+02 -.151E+02   -.949E+00 0.854E+00 -.869E-01
   -.198E+02 -.147E+02 0.110E+02   0.200E+02 0.156E+02 -.116E+02   -.145E+00 -.963E+00 0.649E+00
   0.888E+01 -.913E+01 -.296E+02   -.906E+01 0.986E+01 0.290E+02   0.187E+00 -.737E+00 0.615E+00
   -.196E+02 -.152E+02 0.110E+02   0.197E+02 0.161E+02 -.116E+02   -.143E+00 -.961E+00 0.644E+00
   0.913E+01 -.961E+01 -.296E+02   -.932E+01 0.103E+02 0.290E+02   0.188E+00 -.739E+00 0.615E+00
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 -----------------------------------------------------------------------------------------------
   0.479E+02 0.324E+02 0.367E+02   -.924E-13 0.117E-11 0.156E-11   -.478E+02 -.324E+02 -.367E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34485      1.40966      1.36350         0.001735      0.004220     -0.000494
      1.28479      1.34399     10.38900        -0.003018      0.003006     -0.004718
      1.30820     10.38470      1.30244         0.004882      0.003888     -0.000817
      1.24834     10.31908     10.32787        -0.000522      0.002111     -0.005374
     10.35171      1.36246      1.29276        -0.001774      0.001941     -0.007071
     10.29194      1.31298     10.34595         0.001776      0.003286      0.001119
     10.31532     10.33688      1.23179        -0.004394      0.006385     -0.009459
     10.25558     10.28788     10.28447        -0.000860      0.001254      0.005925
      7.64750      7.68434      1.26038         0.002030      0.000011     -0.006931
      7.60713      7.61022     10.33177        -0.009027     -0.005049     -0.007603
      7.61043     16.65871      1.19898         0.010173      0.002049     -0.002491
      7.57048     16.58468     10.27089        -0.006226     -0.001558     -0.008800
     16.66080      7.64182      1.23476         0.001995     -0.001588     -0.015093
     16.62964      7.57719     10.26595        -0.008171     -0.004247     -0.007178
     16.62519     16.61636      1.17372        -0.004411      0.000485     -0.013764
     16.59367     16.55184     10.20501        -0.011889     -0.000480     -0.008231
      7.69278      1.21515      7.60995         0.005665     -0.025041     -0.003803
      7.68353      1.24320     16.61401         0.015360      0.000222     -0.006392
      7.65701     10.18954      7.54854        -0.005518     -0.024871     -0.001024
      7.64778     10.21777     16.55308         0.009541      0.002897     -0.007090
     16.74215      1.26366      7.54573        -0.005567     -0.004947     -0.003849
     16.69709      1.20689     16.56913        -0.002887     -0.000969     -0.004980
     16.70531     10.23843      7.48470         0.000238     -0.006005     -0.004508
     16.66046     10.18175     16.50807         0.001516     -0.001442     -0.005746
      1.36528      7.61214      7.73113         0.009596     -0.011031      0.010782
      1.30757      7.55136     16.75195        -0.001183     -0.007108      0.007305
      1.32889     16.58690      7.66993         0.007341     -0.011672      0.012248
      1.27140     16.52639     16.69089        -0.003672     -0.009340      0.006276
     10.40684      7.66743      7.69531         0.002108     -0.003190      0.012552
     10.32082      7.51546     16.69660        -0.007211     -0.010758      0.001613
     10.37032     16.64105      7.63446         0.004628      0.009945      0.009734
     10.28443     16.49004     16.63521        -0.005468     -0.007587      0.005518
      5.67254      5.82726      5.81218        -0.030077      0.006788     -0.005796
      5.71909      5.71771     14.84142         0.004314      0.000301     -0.006654
      5.63578     14.80227      5.75144        -0.025251      0.008693     -0.007437
      5.68271     14.69288     14.78014         0.005142     -0.000286     -0.004166
     14.79347      5.73947      5.76330        -0.003624      0.003643      0.007702
     14.73482      5.68324     14.78786         0.000729      0.001314     -0.002387
     14.75735     14.71380      5.70245        -0.005517      0.013896      0.004834
     14.69868     14.65803     14.72675        -0.001087      0.005334     -0.002241
      3.03491      3.15003      5.79019         0.003360     -0.003199      0.007061
      2.99006      3.08598     14.81637        -0.004332      0.004458     -0.006917
      2.99856     12.12512      5.72932         0.001665     -0.005680      0.005531
      2.95363     12.06119     14.75512        -0.003749      0.002421     -0.004482
     12.14607      3.06599      5.73447         0.006616     -0.017745     -0.001184
     12.00456      3.05082     14.76868        -0.006397     -0.001485      0.004924
     12.10953     12.03983      5.67354         0.011415     -0.002283     -0.005195
     11.96835     12.02551     14.70765        -0.006432      0.004114      0.007568
      3.12377      5.71297      3.01927         0.004297      0.000326     -0.006071
      3.08793      5.64406     12.06065         0.001104     -0.004783     -0.003080
      3.08733     14.68827      2.95831         0.006108     -0.004101     -0.007126
      3.05157     14.61905     11.99961         0.001669     -0.005619     -0.003036
     12.15930      5.65761      2.98098        -0.008704     -0.011473     -0.003891
     12.10087      5.63403     12.03621         0.005687      0.000360     -0.005940
     12.12303     14.63199      2.91966        -0.012159     -0.001269     -0.002655
     12.06433     14.60868     11.97512         0.008074      0.008736     -0.003112
      5.82058      3.07785      3.18896         0.014782      0.002458      0.018909
      5.77384      2.97551     12.24800         0.000779      0.002700      0.025963
      5.78491     12.05277      3.12846         0.009098      0.004296      0.013986
      5.73757     11.95053     12.18690        -0.001232      0.003053      0.026667
     14.85641      3.01200      3.12799         0.002217     -0.010795      0.005198
     14.78778      2.96296     12.17032         0.004293      0.002208      0.004055
     14.81990     11.98624      3.06700         0.006896     -0.001765      0.003663
     14.75127     11.93765     12.10902         0.008846      0.008058      0.007262
      2.06629      4.33272     17.98406         0.002859      0.002448     -0.005618
      2.11245      4.40001      8.97062        -0.011674      0.002838     -0.004250
      2.02980     13.30762     17.92297         0.005625      0.000297     -0.003182
      2.07630     13.37459      8.90964        -0.011894      0.002585     -0.004351
     11.06837      4.29536     17.93816        -0.000040     -0.004962     -0.000064
     11.15911      4.35989      8.96826         0.002114     -0.004296     -0.003262
     11.03235     13.26936     17.87697        -0.003177      0.004354     -0.000337
     11.12321     13.33356      8.90722        -0.001961      0.010922     -0.007281
      6.75447      4.48571     -0.02884        -0.000133     -0.003637      0.005393
      6.66223      4.40965      9.03680        -0.008956      0.010398      0.026395
      6.71814     13.46016     -0.08998        -0.002350     -0.001866      0.003085
      6.62594     13.38382      8.97574        -0.012798      0.013920      0.025808
     15.75865      4.44487     -0.08481        -0.006195     -0.000529     -0.002181
     15.71295      4.37438      8.94568         0.007567      0.008117     -0.016950
     15.72206     13.41915     -0.14586        -0.004392      0.004312      0.000100
     15.67631     13.34855      8.88473         0.013053      0.014959     -0.015056
      8.95348      2.14628      4.32129         0.002881     -0.006152     -0.016489
      8.89097      2.12104     13.39374         0.004221     -0.000857     -0.002862
      8.91778     11.12012      4.26039        -0.003305      0.011220     -0.019955
      8.85486     11.09574     13.33262         0.000233      0.001153     -0.001555
     17.95624      2.14085      4.31655         0.000974     -0.003332      0.012526
     17.89997      2.07852     13.34086         0.007428     -0.009630     -0.004270
     17.91948     11.11581      4.25562         0.007084     -0.003742      0.013321
     17.86356     11.05343     13.27975         0.009046     -0.009572     -0.002375
      8.94119      6.66268      4.37504        -0.000317     -0.015406      0.005597
      8.89460      6.55523     13.45114        -0.007233     -0.001311     -0.002638
      8.90419     15.63658      4.31444         0.008845      0.004169     -0.001389
      8.85817     15.52987     13.39001        -0.005001      0.002431     -0.002935
     17.95063      6.58748      4.37042        -0.000006     -0.000869      0.009241
     17.90095      6.52715     13.39511        -0.006158      0.002467     -0.000936
     17.91461     15.56250      4.30941        -0.004889     -0.001057      0.012766
     17.86466     15.50202     13.33415        -0.005945      0.003891      0.000264
      4.39974      8.91765      2.14573        -0.013405      0.007146     -0.006982
      4.34767      8.83577     11.14958        -0.001394      0.005055     -0.008582
      4.36289     17.89327      2.08454        -0.009781      0.002137     -0.005973
      4.31109     17.81092     11.08875         0.002104      0.005081     -0.009557
     13.39868      8.86323      2.09731         0.004847     -0.000433      0.002091
     13.35989      8.82520     11.09527        -0.002331     -0.005037     -0.000916
     13.36301     17.83828      2.03573        -0.002277      0.003812      0.009191
     13.32373     17.80011     11.03453        -0.001154      0.001678     -0.005553
      4.47074      8.92600      6.66600        -0.008913      0.007366      0.003291
      4.43015      8.85432     15.68672         0.003528      0.015278      0.000311
      4.50671     -0.04931      6.72696        -0.004936      0.008590      0.003192
      4.46627     -0.12084     15.74797         0.006658      0.013150     -0.002166
     13.50020      8.86131      6.61186         0.003063     -0.007747     -0.010735
     13.43815      8.81642     15.63409         0.000628     -0.003650     -0.000729
     13.46459     17.83660      6.55131        -0.006231     -0.007559     -0.012282
     13.47465     -0.15900     15.69500        -0.001712     -0.002011      0.001061
      4.45881      2.19439      0.00380         0.006360     -0.005905      0.004177
      4.37963      2.13509      9.03643        -0.001333     -0.000366     -0.002348
      4.42257     11.16921     -0.05729         0.005536     -0.006232      0.004808
      4.34349     11.10990      8.97532        -0.004442     -0.001262     -0.001391
     13.46185      2.14837     -0.04719        -0.000294     -0.005573      0.013285
     13.40538      2.10105      8.97153         0.008191     -0.006664      0.002475
     13.42546     11.12272     -0.10777         0.000024     -0.000927      0.009270
     13.36865     11.07560      8.91021         0.014495     -0.005381      0.002599
      2.18282     -0.03681      4.46406        -0.003227     -0.002365      0.005519
      2.13877     -0.09746     13.48483         0.004117     -0.003220     -0.003170
      2.14645      8.93846      4.40320        -0.000878     -0.000933      0.003533
      2.10248      8.87794     13.42368         0.005048     -0.004041     -0.002865
     11.09972     17.84547      4.28993         0.001602      0.006758      0.008652
     11.13985     -0.12575     13.43586         0.004370     -0.002396      0.000735
     11.13539      8.87010      4.35086         0.007530      0.007964      0.008236
     11.10373      8.84952     13.37480        -0.000215     -0.004183      0.002051
      6.68902      8.92390      4.37777        -0.008943      0.000971     -0.003626
      6.63183      8.82993     13.40777         0.000855      0.005837     -0.018001
      6.72500     -0.05123      4.43871        -0.007416      0.000825     -0.006469
      6.59543     17.80533     13.34678         0.002868      0.004296     -0.016970
     15.69956      8.85948      4.32940        -0.016719     -0.004185      0.008351
     15.63950      8.80201     13.35285        -0.012247     -0.002664     -0.010988
     15.66363     17.83489      4.26845        -0.018466     -0.005718      0.008955
     15.60343     17.77724     13.29191        -0.012502     -0.001836     -0.010930
     -0.00144      4.45077      2.19312        -0.003317     -0.000418      0.005860
     -0.05150      4.38616     11.22352        -0.002687     -0.003454      0.003379
     -0.03782     13.42549      2.13208        -0.003721      0.000581      0.007623
     -0.08773     13.36101     11.16260        -0.003283     -0.003653      0.002020
      9.00366      4.41452      2.14480         0.015612      0.011953     -0.004911
      8.94838      4.35085     11.18011         0.010042     -0.002673     -0.003977
      8.96745     13.38878      2.08376         0.011518      0.010367     -0.005647
      8.91217     13.32532     11.11892         0.008198     -0.000545     -0.004573
      8.85376      4.34568     15.69814         0.008650     -0.007040     -0.000375
      8.81744     13.32018     15.63701         0.009255     -0.005436      0.000564
     17.91237      4.37043      6.62492        -0.007535      0.002110     -0.001159
     17.86155      4.30964     15.64331        -0.000021      0.002572     -0.008477
     17.87608     13.34501      6.56390        -0.008224      0.004053      0.001144
     17.82518     13.28443     15.58233         0.000150      0.001998     -0.007757
      4.43916      6.62864      8.91851        -0.009315      0.008576      0.005245
      4.38650      6.58518     17.94684        -0.008600      0.010641      0.007221
      4.40268     15.60353      8.85762        -0.008200      0.006235      0.003431
      4.34997     15.56017     17.88572        -0.006638      0.009754      0.006721
     13.47135      6.59946      8.88577        -0.005179      0.007830     -0.013015
     13.39256      6.54064     17.89697        -0.005692      0.005534     -0.002563
     13.43508     15.57406      8.82507        -0.005278      0.010513     -0.012581
     13.35647     15.51526     17.83560        -0.008863      0.006483     -0.001241
      0.16866      0.17997      0.15252        -0.009607     -0.001042     -0.000096
      0.11539      0.11493      9.17107        -0.004199      0.001358      0.002138
      0.13187      9.15531      0.09147        -0.007500     -0.000680      0.000208
      0.07892      9.09028      9.11007        -0.003633      0.001298      0.001504
      9.16537      0.14053      0.08606         0.008536      0.001842     -0.001772
      9.10836      0.08486      9.12813        -0.001698      0.000968     -0.004535
      9.12927      9.11546      0.02529         0.007314      0.003883     -0.003659
      9.07202      9.06010      9.06675        -0.001705      0.002670     -0.001671
      4.43338      4.44324      4.45825         0.009204      0.009482      0.009810
      4.39762      4.36475     13.49426         0.003021      0.001597     -0.008269
      4.39691     13.41817      4.39738         0.010775      0.010295      0.009453
      4.36132     13.33978     13.43307         0.002963      0.001623     -0.007819
     13.48091      4.37762      4.40655        -0.013840     -0.011210      0.006808
     13.40643      4.33609     13.44100        -0.006066     -0.002366     -0.001386
     13.44476     13.35188      4.34519        -0.016038     -0.007908      0.009700
     13.37015     13.31086     13.38006        -0.006062     -0.000861     -0.002256
      3.23241      3.22486      7.99996        -0.000792      0.000072     -0.002627
      3.18197      3.14422     17.02560         0.000967      0.008524     -0.004061
      3.19597     12.19935      7.93893         0.000744     -0.000546     -0.001049
      3.14534     12.11888     16.96440         0.003079      0.007746      0.000391
     12.22703      3.19872      7.94242        -0.005281      0.008571      0.013098
     12.17534      3.10286     16.98162         0.017526     -0.014990     -0.011017
     12.19047     12.17293      7.88199        -0.002867      0.006402     -0.008614
     12.13915     12.07687     16.92065         0.016814     -0.013054     -0.014201
      5.63169      5.63202      8.05961         0.012081     -0.023178      0.010727
      5.59257      5.61081     17.09485        -0.005091      0.004594     -0.007137
      5.59501     14.60615      7.99893         0.011393     -0.020056      0.009153
      5.55604     14.58553     17.03382        -0.003683      0.004054     -0.005394
     14.65169      5.61554      8.01440         0.008057     -0.015707      0.009028
     14.58764      5.56193     17.03532         0.003007     -0.012777      0.007100
     14.61555     14.59023      7.95377         0.007969     -0.013789      0.005842
     14.55138     14.53631     16.97414         0.003413     -0.011556      0.006081
      5.63898      3.31359      0.98489        -0.006353      0.014671     -0.001132
      5.55089      3.25662     10.04452         0.006432      0.019263     -0.004169
      5.60298     12.28820      0.92415        -0.010059      0.012878     -0.003365
      5.51460     12.23125      9.98348         0.004147      0.018030     -0.002888
     14.64118      3.27139      0.92732        -0.003555      0.004381      0.009478
     14.58302      3.21280      9.95963        -0.007090      0.001742      0.001762
     14.60460     12.24573      0.86632        -0.000001      0.008883      0.011567
     14.54637     12.18646      9.89796         0.001768      0.010698      0.011374
      3.24746      5.76519      0.76335        -0.004696      0.012801     -0.001180
      3.19382      5.71142      9.79348        -0.008284      0.002693     -0.013635
      3.21110     14.74015      0.70234        -0.006212      0.010162     -0.001901
      3.15746     14.68608      9.73255        -0.007869      0.002964     -0.014470
     12.24951      5.72527      0.71843         0.000858      0.010042     -0.004414
     12.23787      5.66592      9.77093        -0.029915     -0.018681     -0.018264
     12.21369     14.69925      0.65694         0.000537      0.015289     -0.001811
     12.20134     14.63948      9.70927        -0.018222     -0.001220     -0.008438
      8.05707      3.30751      3.15963         0.003965     -0.014491      0.007355
      7.99761      3.23661     12.17064         0.012171      0.001640     -0.002746
      8.02136     12.28069      3.09830         0.001747     -0.002929      0.002600
      7.96132     12.21136     12.10954         0.012525      0.000036     -0.002329
     17.07455      3.25363      3.09025        -0.018613      0.014384     -0.019704
     17.01323      3.19515     12.11826         0.000184      0.003126     -0.004801
     17.03816     12.22816      3.02899        -0.018847      0.016403     -0.020246
     16.97687     12.16992     12.05716        -0.000351      0.004858     -0.005118
      7.93925      5.54877      5.62062         0.029190     -0.006414     -0.011426
      7.95551      5.48159     14.68034        -0.005118     -0.006882      0.001394
      7.90304     14.52209      5.55949         0.025703      0.001080     -0.013296
      7.91926     14.45634     14.61934        -0.005794     -0.006986      0.001913
     17.02179      5.51220      5.60642        -0.011696     -0.019514      0.000908
     16.96745      5.45238     14.62960        -0.003846     -0.005351      0.001139
     16.98561     14.48678      5.54527        -0.011309     -0.017648      0.000331
     16.93120     14.42713     14.56854        -0.003913     -0.004600      0.001643
      0.89134      5.59195      3.23034         0.007109     -0.004273      0.001862
      0.84480      5.52806     12.25761         0.006949     -0.001551      0.007592
      0.85489     14.56677      3.16948         0.008124     -0.007214     -0.001702
      0.80852     14.50286     12.19679         0.007024     -0.002172      0.006432
      9.90501      5.54005      3.19817        -0.000515      0.003870      0.008682
      9.85185      5.49436     12.20068        -0.008838     -0.009300      0.000786
      9.86861     14.51376      3.13729        -0.003671      0.019362      0.018206
      9.81543     14.46877     12.13953        -0.008872     -0.004931      0.003513
      0.78682      3.23876      5.75876         0.001807      0.000106      0.004422
      0.73652      3.17648     14.77986        -0.003116     -0.008831      0.005803
      0.75043     12.21342      5.69791         0.003148     -0.002482      0.002136
      0.70010     12.15133     14.71882        -0.002376     -0.009134      0.005664
      9.86070      3.22035      5.65344        -0.003324     -0.027995     -0.007707
      9.74324      3.14339     14.72979        -0.002695     -0.001625      0.010564
      9.82421     12.19349      5.59284        -0.003743     -0.014836     -0.001041
      9.70717     12.11798     14.66878        -0.005032     -0.000770      0.009648
      3.26690      7.90459      3.28510        -0.005328      0.012600      0.022949
      3.20882      7.84113     12.29677        -0.002231     -0.008841      0.004449
      3.23018     16.88013      3.22384        -0.003826      0.005010      0.021160
      3.17236     16.81630     12.23574        -0.003529     -0.011924      0.005054
     12.26544      7.84669      3.23853        -0.002257     -0.011178      0.004923
     12.20570      7.83141     12.23401         0.004808     -0.016329     -0.002086
     12.22962     16.82117      3.17705        -0.009492      0.004210      0.011053
     12.16933     16.80635     12.17302         0.003515     -0.013317     -0.001300
      5.75345      8.05252      5.59682         0.017548      0.001712      0.003758
      5.67951      7.95467     14.61165         0.004579     -0.002135     -0.003530
      5.71658     17.02791      5.53558         0.022207     -0.003462      0.003861
      5.64312     16.93008     14.55073         0.004964     -0.002671     -0.002490
     14.75032      7.97428      5.53111         0.005529      0.000993      0.003088
     14.67894      7.91909     14.54798         0.002335      0.002818     -0.001973
     14.71491     16.94945      5.47057        -0.000516      0.002452      0.003856
     14.64277     16.89417     14.48690         0.002292      0.003064     -0.001766
      3.27777      0.94125      5.67560        -0.001703      0.004492     -0.002398
      3.24093      0.87659     14.69120         0.004962      0.004987     -0.008389
      3.24182      9.91662      5.61466        -0.003951      0.000393     -0.005376
      3.20468      9.85191     14.63005         0.006076      0.003676     -0.007776
     12.26127      0.85769      5.64658        -0.011210     -0.000477     -0.008227
     12.23393      0.83911     14.65172         0.008013      0.001540     -0.001210
     12.22409      9.83209      5.58522        -0.004646      0.011797     -0.000421
     12.19749      9.81421     14.59069         0.009896      0.003691      0.000437
      5.73027      0.82575      3.25723         0.007011     -0.005610      0.001807
      5.69010      0.71994     12.25983         0.001713     -0.010172     -0.008884
      5.69482      9.80101      3.19636        -0.002090     -0.007627     -0.003035
      5.65387      9.69524     12.19874         0.001975     -0.010842     -0.007255
     14.73813      0.75967      3.20559        -0.012672     -0.007602     -0.013574
     14.68933      0.70847     12.22222        -0.003390     -0.005935     -0.011668
     14.70096      9.73471      3.14477        -0.002285     -0.004873     -0.008829
     14.65273      9.68364     12.16087         0.002602     -0.004982     -0.005272
      7.68094      7.74112      3.50048         0.006807      0.003481      0.019841
      7.63528      7.63748     12.55790        -0.000213      0.004951     -0.004839
      7.64385     16.71617      3.43928         0.022715     -0.005898      0.029148
      7.59881     16.61255     12.49711         0.001420      0.004270     -0.004713
     16.70126      7.67418      3.46918         0.000846      0.009333      0.007961
     16.64476      7.61296     12.49996         0.001937      0.004667      0.009312
     16.66525     16.64926      3.40833        -0.001684      0.010440      0.006284
     16.60861     16.58797     12.43907         0.000622      0.006004      0.009090
      1.17216      1.17175      3.37364         0.006092     -0.008840      0.007127
      1.11628      1.10732     12.39912        -0.002692      0.003308     -0.000385
      1.13549     10.14692      3.31249         0.009492     -0.012307      0.012013
      1.07991     10.08254     12.33784        -0.001347      0.002396      0.001456
     10.15323      1.09424      3.29304         0.001437      0.001036      0.036327
     10.11216      1.07834     12.34912         0.010307      0.000798     -0.012977
     10.11651     10.06818      3.23221         0.000080      0.008553      0.016433
     10.07579     10.05309     12.28778         0.008496      0.002513     -0.015933
      1.08999      7.79234      5.49185        -0.005447      0.012384     -0.007490
      1.04205      7.73335     14.51115        -0.010360      0.007073      0.003715
      1.05394     16.76747      5.43064        -0.007376      0.009916     -0.004533
      1.00585     16.70842     14.45005        -0.012431      0.004808      0.005218
     10.04573      7.75307      5.46994        -0.020496     -0.000400     -0.000561
     10.04757      7.68923     14.45501         0.002717      0.015726      0.022679
     10.00940     16.72766      5.40945        -0.019582      0.002311     -0.022405
     10.01125     16.66411     14.39382         0.002780      0.015581      0.020410
      7.69892      1.15518      5.31219         0.023991      0.028095      0.003137
      7.61685      1.08945     14.32126        -0.008055      0.003816      0.000050
      7.66387     10.12979      5.25111         0.007543      0.022191      0.010552
      7.58069     10.06442     14.26041        -0.008897      0.004267     -0.000949
     16.69043      1.10705      5.25271        -0.007922      0.007933     -0.007409
     16.63378      1.04571     14.27794        -0.008536      0.003419     -0.001937
     16.65358     10.08217      5.19178        -0.006017      0.007405     -0.008119
     16.59720     10.02084     14.21693        -0.006849      0.005009     -0.002321
      3.61739      7.57175      7.65685         0.000339     -0.000530     -0.012488
      3.54746      7.55196     16.71696         0.011288      0.001218     -0.005024
      3.58110     16.54696      7.59584         0.000494     -0.005985     -0.008994
      3.51114     16.52708     16.65571         0.010931     -0.002360     -0.002829
     12.62450      7.55935      7.65646         0.011555     -0.004919     -0.008005
     12.55765      7.51230     16.66680         0.009100      0.006873     -0.010602
     12.58850     16.53440      7.59622         0.009339      0.004966     -0.016856
     12.52156     16.48699     16.60543         0.008491      0.009123     -0.009629
      3.35298      1.15057      1.17768         0.011175     -0.004048     -0.003823
      3.28526      1.06086     10.18511        -0.010060     -0.007374     -0.004743
      3.31635     10.12546      1.11674         0.019349     -0.005756     -0.003246
      3.24869     10.03565     10.12382        -0.006801     -0.005539     -0.006381
     12.35574      1.10061      1.12171         0.010139     -0.003550     -0.004176
     12.28783      1.03649     10.11840         0.006605      0.009731     -0.012175
     12.31926     10.07541      1.06105         0.004179      0.000641     -0.008143
     12.25178     10.01154     10.05660        -0.009090      0.004902     -0.005047
      5.48652      1.09239      7.89149         0.026162      0.009326      0.010625
      5.45745      1.02954     16.90145         0.003493     -0.001363      0.002765
      5.45058     10.06738      7.83051         0.025844      0.011068      0.011939
      5.42172     10.00433     16.84044        -0.002331      0.000630      0.004722
     14.50055      1.08446      7.79633         0.003701      0.002261      0.010140
     14.46482      0.99671     16.84106        -0.001998     -0.006587      0.006736
     14.46347     10.05942      7.73531         0.014392     -0.002069      0.002971
     14.42841      9.97149     16.78048         0.001792     -0.007097      0.004377
      5.36850      7.69628      1.08610        -0.010585     -0.010172     -0.005884
      5.33245      7.62180     10.08245         0.004316     -0.014637     -0.003464
      5.33145     16.67182      1.02499        -0.005690     -0.015572     -0.008653
      5.29575     16.59668     10.02169         0.006202     -0.015630     -0.004400
     14.37751      7.64604      1.03581        -0.007372     -0.005668      0.003461
     14.34975      7.60370     10.04951         0.002748     -0.004840     -0.002240
     14.34145     16.62075      0.97429        -0.008283     -0.001611      0.006636
     14.31370     16.57833      9.98857        -0.001870      0.000507      0.001853
      7.73660      3.47714      7.72576        -0.012796     -0.042831      0.023253
      7.68404      3.47535     16.71273        -0.001026     -0.010760     -0.000104
      7.70055     12.45136      7.66486        -0.022160     -0.046819      0.028566
      7.64774     12.44978     16.65151        -0.002694     -0.008546      0.001133
     16.74496      3.49440      7.63656        -0.015632     -0.003512      0.017870
     16.69242      3.43840     16.65648        -0.012735     -0.006223      0.010615
     16.70849     12.46894      7.57561        -0.012164     -0.000671      0.015500
     16.65602     12.41306     16.59552        -0.009946     -0.004367      0.008913
      1.15694      3.46937      1.23156         0.003514     -0.004403     -0.002686
      1.10378      3.40411     10.25655         0.000388     -0.005866      0.009368
      1.12046     12.44421      1.17063         0.006982     -0.003466     -0.005536
      1.06747     12.37890     10.19559         0.001710     -0.004036      0.009270
     10.15367      3.42557      1.18473        -0.003205     -0.000143      0.011021
     10.09456      3.36829     10.20013         0.017751     -0.005720     -0.011579
     10.11748     12.39997      1.12360        -0.003922      0.002529      0.010158
     10.05891     12.34354     10.13842         0.001350     -0.017389      0.005942
      7.90961      5.40884      1.15527         0.015066     -0.002185      0.002424
      7.86161      5.33064     10.15865         0.000143      0.016128     -0.000880
      7.87310     14.38304      1.09423         0.018035      0.000465      0.007016
      7.82482     14.30483     10.09786         0.000715      0.019264     -0.001552
     16.91613      5.36684      1.09343        -0.000161      0.005117     -0.004463
     16.86779      5.30190     10.12032         0.003568      0.000945      0.001030
     16.87967     14.34138      1.03238        -0.001219      0.005589     -0.005851
     16.83141     14.27655     10.05927         0.002739     -0.000400      0.000455
      1.06886      5.34566      7.71289         0.004130      0.004794     -0.001678
      1.02326      5.28022     16.73038        -0.004545      0.004929     -0.012132
      1.03272     14.32024      7.65181         0.004096      0.004432     -0.001506
      0.98704     14.25507     16.66924        -0.005834      0.005289     -0.012668
     10.06484      5.36914      7.71558         0.004261     -0.024866      0.010103
     10.02187      5.24592     16.68666        -0.000543      0.005249     -0.015705
     10.02904     14.34237      7.65551        -0.010479     -0.017144     -0.007199
      9.98568     14.22027     16.62548         0.000554      0.006830     -0.013466
      8.90514      4.41238      6.67215         0.011782      0.044639     -0.008129
      8.86861     13.38595      6.61152         0.025469      0.060335     -0.015164
 -----------------------------------------------------------------------------------
    total drift:                                0.064877     -0.006047      0.044259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.10626093 eV

  energy  without entropy=    -2609.03768219  energy(sigma->0) =    -2609.07197156
 
 d Force = 0.8796737E-03[ 0.127E-03, 0.163E-02]  d Energy = 0.7346072E-03 0.145E-03
 d Force = 0.2264445E+01[ 0.226E+01, 0.227E+01]  d Ewald  = 0.9076214E+01-0.681E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0588: real time    1.1335


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4279: real time    0.5096
    FEWALD:  cpu time    0.0300: real time    0.0309
    GENKIN:  cpu time    0.1140: real time    0.1136
    ORTHCH:  cpu time  125.6639: real time  129.2389
    CHARGE:  cpu time   15.0677: real time   15.1355
     LOOP+:  cpu time10932.7340: real time11158.2460


--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0250
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  496.0646: real time  501.3508
    CORREC:  cpu time  114.8745: real time  120.1825
    CHARGE:  cpu time   15.0977: real time   15.1318
    --------------------------------------------
      LOOP:  cpu time  627.8516: real time  638.4936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3728359E+00  (-0.2057545E+00)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9921464 magnetization     201.5135783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123277.69183122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.88139470
  PAW double counting   =    309773.15181656  -316180.59232238
  entropy T*S    EENTRO =        -0.06615152
  eigenvalues    EBANDS =    -40499.52274210
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.73334761 eV

  energy without entropy =    -2608.66719608  energy(sigma->0) =    -2608.70027184


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0248: real time    1.0334
    SETDIJ:  cpu time    0.0760: real time    0.0757
    TRIAL :  cpu time  489.3316: real time  501.5858
    CORREC:  cpu time  110.0373: real time  120.0969
    CHARGE:  cpu time   15.2347: real time   15.3029
    --------------------------------------------
      LOOP:  cpu time  615.7104: real time  638.1465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2064099E+00  (-0.6509347E-01)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      858.0005157 magnetization     201.5144337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123284.31654841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.26025387
  PAW double counting   =    309780.47778937  -316189.36450140
  entropy T*S    EENTRO =        -0.06810947
  eigenvalues    EBANDS =    -40492.03951502
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.93975753 eV

  energy without entropy =    -2608.87164806  energy(sigma->0) =    -2608.90570280


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0148: real time    1.0235
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  494.7448: real time  502.4220
    CORREC:  cpu time  118.8789: real time  120.1287
    CHARGE:  cpu time   15.0477: real time   15.0573
    --------------------------------------------
      LOOP:  cpu time  629.7593: real time  638.7427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6386557E-01  (-0.5771120E-01)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9825599 magnetization     201.5129163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123284.38256174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.31892099
  PAW double counting   =    309778.77411291  -316187.78206608
  entropy T*S    EENTRO =        -0.07019990
  eigenvalues    EBANDS =    -40491.97283529
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.00362311 eV

  energy without entropy =    -2608.93342321  energy(sigma->0) =    -2608.96852316


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0128: real time    1.0201
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  491.3813: real time  502.5962
    CORREC:  cpu time  110.1483: real time  120.1223
    CHARGE:  cpu time   15.0687: real time   15.1040
    --------------------------------------------
      LOOP:  cpu time  617.6921: real time  638.9625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5762313E-01  (-0.2315839E-01)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9711062 magnetization     201.5122374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123280.76945872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.22336275
  PAW double counting   =    309768.06979580  -316176.45654862
  entropy T*S    EENTRO =        -0.06859713
  eigenvalues    EBANDS =    -40496.16711311
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.06124624 eV

  energy without entropy =    -2608.99264911  energy(sigma->0) =    -2609.02694767


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0277
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  489.1186: real time  500.8648
    CORREC:  cpu time  114.9025: real time  120.5451
    CHARGE:  cpu time   15.0577: real time   15.0687
    --------------------------------------------
      LOOP:  cpu time  620.1677: real time  637.6208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2300874E-01  (-0.1102482E-01)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9694312 magnetization     201.5121833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123279.32875904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14768184
  PAW double counting   =    309763.76609587  -316171.85707198
  entropy T*S    EENTRO =        -0.06854481
  eigenvalues    EBANDS =    -40497.85252012
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08425498 eV

  energy without entropy =    -2609.01571017  energy(sigma->0) =    -2609.04998257


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0279
    SETDIJ:  cpu time    0.0670: real time    0.0667
    TRIAL :  cpu time  491.8852: real time  502.4383
    CORREC:  cpu time  114.5716: real time  120.1654
    CHARGE:  cpu time   15.0397: real time   15.1013
    --------------------------------------------
      LOOP:  cpu time  622.5963: real time  638.8443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1103286E-01  (-0.6614790E-02)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9707579 magnetization     201.5122584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123279.54818731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.12021477
  PAW double counting   =    309765.42423205  -316173.57966884
  entropy T*S    EENTRO =        -0.06924555
  eigenvalues    EBANDS =    -40497.55224928
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09528784 eV

  energy without entropy =    -2609.02604229  energy(sigma->0) =    -2609.06066506


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0245
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  490.2765: real time  501.2059
    CORREC:  cpu time  118.9129: real time  120.1744
    CHARGE:  cpu time   15.0887: real time   15.1241
    --------------------------------------------
      LOOP:  cpu time  625.3729: real time  637.6533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6615507E-02  (-0.2818769E-02)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9713482 magnetization     201.5122775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123280.09675628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.11824370
  PAW double counting   =    309768.36219487  -316176.64860589
  entropy T*S    EENTRO =        -0.06911366
  eigenvalues    EBANDS =    -40496.87664977
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10190335 eV

  energy without entropy =    -2609.03278969  energy(sigma->0) =    -2609.06734652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0378: real time    1.0460
    SETDIJ:  cpu time    0.0660: real time    0.0669
    TRIAL :  cpu time  489.7725: real time  500.8034
    CORREC:  cpu time  118.8639: real time  120.1066
    CHARGE:  cpu time   15.0877: real time   15.1121
    --------------------------------------------
      LOOP:  cpu time  624.8330: real time  637.2014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2820062E-02  (-0.2121273E-02)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9713161 magnetization     201.5122357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123280.39958962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13559004
  PAW double counting   =    309769.44232654  -316177.73829715
  entropy T*S    EENTRO =        -0.06887427
  eigenvalues    EBANDS =    -40496.58455515
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10472341 eV

  energy without entropy =    -2609.03584914  energy(sigma->0) =    -2609.07028627


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0255
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  489.0277: real time  501.4640
    CORREC:  cpu time  114.8155: real time  120.4093
    CHARGE:  cpu time   15.0967: real time   15.1244
    --------------------------------------------
      LOOP:  cpu time  620.0357: real time  638.1358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2121981E-02  (-0.9661213E-03)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9709140 magnetization     201.5120646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123280.52513812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14959014
  PAW double counting   =    309769.74312874  -316178.01518173
  entropy T*S    EENTRO =        -0.06921521
  eigenvalues    EBANDS =    -40496.49928573
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10684539 eV

  energy without entropy =    -2609.03763018  energy(sigma->0) =    -2609.07223779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0358: real time    1.0439
    SETDIJ:  cpu time    0.0660: real time    0.0674
    TRIAL :  cpu time  491.0813: real time  501.3640
    CORREC:  cpu time  114.6826: real time  120.2316
    CHARGE:  cpu time   15.0847: real time   15.1159
    --------------------------------------------
      LOOP:  cpu time  621.9564: real time  637.8704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9664572E-03  (-0.6783873E-03)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9706368 magnetization     201.5119619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123280.37937983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14786741
  PAW double counting   =    309769.33777805  -316177.58900420
  entropy T*S    EENTRO =        -0.06916299
  eigenvalues    EBANDS =    -40496.66477365
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10781185 eV

  energy without entropy =    -2609.03864886  energy(sigma->0) =    -2609.07323036


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0261
    SETDIJ:  cpu time    0.0860: real time    0.0872
    TRIAL :  cpu time  491.0563: real time  502.0147
    CORREC:  cpu time  109.9683: real time  119.9793
    CHARGE:  cpu time   15.0377: real time   15.0741
    --------------------------------------------
      LOOP:  cpu time  617.1682: real time  638.2280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6786637E-03  (-0.4965284E-03)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9707307 magnetization     201.5118885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123280.27761218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14330937
  PAW double counting   =    309768.89514722  -316177.13387180
  entropy T*S    EENTRO =        -0.06894206
  eigenvalues    EBANDS =    -40496.77521572
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10849051 eV

  energy without entropy =    -2609.03954846  energy(sigma->0) =    -2609.07401948


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0258: real time    1.0342
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  489.8375: real time  501.0014
    CORREC:  cpu time  114.4906: real time  120.1810
    CHARGE:  cpu time   15.1077: real time   15.1228
    --------------------------------------------
      LOOP:  cpu time  620.5307: real time  637.4562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4965285E-03  (-0.2479932E-03)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9710183 magnetization     201.5118587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123280.23758112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13856868
  PAW double counting   =    309768.64704223  -316176.88980479
  entropy T*S    EENTRO =        -0.06909248
  eigenvalues    EBANDS =    -40496.80718557
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10898704 eV

  energy without entropy =    -2609.03989456  energy(sigma->0) =    -2609.07444080


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0266
    SETDIJ:  cpu time    0.0670: real time    0.0668
    TRIAL :  cpu time  495.7716: real time  502.8936
    CORREC:  cpu time  118.9899: real time  120.3741
    CHARGE:  cpu time   15.0887: real time   15.1453
    --------------------------------------------
      LOOP:  cpu time  630.9471: real time  639.5621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2479781E-03  (-0.1528191E-03)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9711612 magnetization     201.5118692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123280.24141730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13684042
  PAW double counting   =    309768.71863882  -316176.97660786
  entropy T*S    EENTRO =        -0.06913306
  eigenvalues    EBANDS =    -40496.78651219
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10923502 eV

  energy without entropy =    -2609.04010195  energy(sigma->0) =    -2609.07466849


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0278: real time    1.0348
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  489.0866: real time  502.3822
    CORREC:  cpu time  114.4486: real time  120.1384
    CHARGE:  cpu time   15.0607: real time   15.1130
    --------------------------------------------
      LOOP:  cpu time  619.7068: real time  638.7830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1528897E-03  (-0.8984186E-04)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9711137 magnetization     201.5119274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123280.25518954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13685127
  PAW double counting   =    309768.78380549  -316177.04984561
  entropy T*S    EENTRO =        -0.06904426
  eigenvalues    EBANDS =    -40496.76479204
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10938791 eV

  energy without entropy =    -2609.04034364  energy(sigma->0) =    -2609.07486578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0258
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  489.6956: real time  501.2606
    CORREC:  cpu time  114.6026: real time  120.2973
    EDDIAG:  cpu time   90.7502: real time   91.9947
    CHARGE:  cpu time   15.1167: real time   15.1551
    --------------------------------------------
      LOOP:  cpu time  711.2609: real time  729.8570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8983229E-04  (-0.4800702E-04)
 number of electron    2882.0000180 magnetization     318.0000063
 augmentation part      857.9709939 magnetization     201.5119674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.14209235
  Ewald energy   TEWEN  =   -170680.72342833
  -Hartree energ DENC   =   -123280.26611911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13795680
  PAW double counting   =    309768.77303190  -316177.03717540
  entropy T*S    EENTRO =        -0.06908144
  eigenvalues    EBANDS =    -40496.75704324
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10947774 eV

  energy without entropy =    -2609.04039630  energy(sigma->0) =    -2609.07493702


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.6477


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6820       2 -43.6599       3 -43.6813       4 -43.6581       5 -43.6928
       6 -43.7402       7 -43.6914       8 -43.7391       9 -45.9942      10 -46.0444
      11 -45.9976      12 -46.0465      13 -45.9451      14 -45.9233      15 -45.9463
      16 -45.9246      17 -46.0765      18 -45.8505      19 -46.0725      20 -45.8493
      21 -45.8532      22 -45.8307      23 -45.8532      24 -45.8291      25 -45.9038
      26 -45.8613      27 -45.9055      28 -45.8615      29 -46.0384      30 -45.8698
      31 -46.0417      32 -45.8722      33 -45.8938      34 -45.6703      35 -45.8951
      36 -45.6718      37 -45.6663      38 -45.6323      39 -45.6684      40 -45.6320
      41 -45.5744      42 -45.5322      43 -45.5728      44 -45.5316      45 -45.7178
      46 -45.5616      47 -45.7183      48 -45.5605      49 -45.6174      50 -45.6232
      51 -45.6185      52 -45.6227      53 -45.6670      54 -45.6378      55 -45.6682
      56 -45.6388      57 -45.6777      58 -45.6176      59 -45.6777      60 -45.6159
      61 -45.5707      62 -45.5869      63 -45.5691      64 -45.5869      65 -82.4179
      66 -82.3938      67 -82.4171      68 -82.3916      69 -82.4261      70 -82.4607
      71 -82.4263      72 -82.4644      73 -82.3927      74 -82.4829      75 -82.3928
      76 -82.4770      77 -82.3511      78 -82.3486      79 -82.3509      80 -82.3498
      81 -82.4675      82 -82.3956      83 -82.4666      84 -82.3955      85 -82.3718
      86 -82.3522      87 -82.3707      88 -82.3514      89 -82.3986      90 -82.4003
      91 -82.4003      92 -82.4000      93 -82.3751      94 -82.3601      95 -82.3762
      96 -82.3605      97 -82.3956      98 -82.3559      99 -82.3988     100 -82.3595
     101 -82.3082     102 -82.3312     103 -82.3087     104 -82.3280     105 -82.3919
     106 -82.3613     107 -82.3958     108 -82.3628     109 -82.3225     110 -82.3498
     111 -82.3214     112 -82.3498     113 -82.3826     114 -82.3086     115 -82.3800
     116 -82.3010     117 -82.3531     118 -82.2987     119 -82.3528     120 -82.3026
     121 -82.3735     122 -82.3499     123 -82.3700     124 -82.3476     125 -82.2385
     126 -82.3486     127 -82.2370     128 -82.3511     129 -76.4706     130 -76.3786
     131 -76.4738     132 -76.3795     133 -76.3529     134 -76.3413     135 -76.3540
     136 -76.3416     137 -76.4250     138 -76.4107     139 -76.4246     140 -76.4108
     141 -76.5076     142 -76.5118     143 -76.5083     144 -76.5108     145 -76.3797
     146 -76.3802     147 -76.3607     148 -76.3487     149 -76.3611     150 -76.3483
     151 -76.4435     152 -76.3856     153 -76.4437     154 -76.3864     155 -76.3889
     156 -76.3588     157 -76.3894     158 -76.3589     159 -71.2539     160 -71.2577
     161 -71.2537     162 -71.2575     163 -71.2902     164 -71.4228     165 -71.2905
     166 -71.4226     167 -71.2943     168 -71.2026     169 -71.2941     170 -71.2023
     171 -71.2634     172 -71.2005     173 -71.2634     174 -71.2002     175 -72.3846
     176 -72.3892     177 -72.3825     178 -72.3879     179 -72.4457     180 -72.3762
     181 -72.4490     182 -72.3765     183 -72.4571     184 -72.3291     185 -72.4565
     186 -72.3299     187 -72.3033     188 -72.2906     189 -72.3040     190 -72.2904
     191 -72.3794     192 -72.4394     193 -72.3783     194 -72.4367     195 -72.3416
     196 -72.3382     197 -72.3418     198 -72.3403     199 -72.3615     200 -72.3595
     201 -72.3616     202 -72.3590     203 -72.3579     204 -72.4516     205 -72.3583
     206 -72.4534     207 -72.4221     208 -72.3120     209 -72.4231     210 -72.3110
     211 -72.2780     212 -72.2519     213 -72.2775     214 -72.2516     215 -73.0431
     216 -72.2910     217 -73.0443     218 -72.2910     219 -72.2704     220 -72.2552
     221 -72.2711     222 -72.2553     223 -72.2867     224 -72.2623     225 -72.2871
     226 -72.2625     227 -72.3854     228 -72.3234     229 -72.3855     230 -72.3235
     231 -72.3235     232 -72.3038     233 -72.3230     234 -72.3031     235 -73.0721
     236 -72.3374     237 -73.0739     238 -72.3373     239 -72.3848     240 -72.3450
     241 -72.3870     242 -72.3463     243 -72.3351     244 -72.3468     245 -72.3346
     246 -72.3452     247 -72.4023     248 -72.3072     249 -72.4039     250 -72.3077
     251 -72.3101     252 -72.2869     253 -72.3093     254 -72.2865     255 -72.4115
     256 -72.3694     257 -72.4090     258 -72.3680     259 -72.3918     260 -72.3664
     261 -72.3938     262 -72.3674     263 -72.3768     264 -72.3334     265 -72.3750
     266 -72.3321     267 -72.3136     268 -72.2974     269 -72.3144     270 -72.2988
     271 -72.4340     272 -72.3419     273 -72.4353     274 -72.3421     275 -72.2984
     276 -72.2794     277 -72.2988     278 -72.2795     279 -72.4024     280 -72.3772
     281 -72.4008     282 -72.3762     283 -72.4802     284 -72.4165     285 -72.4811
     286 -72.4169     287 -72.3509     288 -72.3284     289 -72.3526     290 -72.3293
     291 -72.4183     292 -72.3618     293 -72.4181     294 -72.3610     295 -72.4664
     296 -72.3338     297 -72.4654     298 -72.3335     299 -72.3010     300 -72.2791
     301 -72.3006     302 -72.2786     303 -72.4098     304 -72.3369     305 -72.4108
     306 -72.3378     307 -72.3661     308 -72.3224     309 -72.3660     310 -72.3222
     311 -72.4133     312 -72.4043     313 -72.4107     314 -72.4020     315 -72.3744
     316 -72.3949     317 -72.3751     318 -72.3977     319 -72.4154     320 -72.3556
     321 -72.4125     322 -72.3540     323 -72.3504     324 -72.3329     325 -72.3524
     326 -72.3332     327 -72.3092     328 -72.3140     329 -72.3107     330 -72.3148
     331 -72.2539     332 -72.2762     333 -72.2531     334 -72.2754     335 -73.0926
     336 -72.3157     337 -73.0906     338 -72.3161     339 -72.2849     340 -72.2799
     341 -72.2857     342 -72.2797     343 -72.4009     344 -72.3840     345 -72.4004
     346 -72.3834     347 -72.4291     348 -72.5293     349 -72.4293     350 -72.5309
     351 -72.2963     352 -72.4130     353 -72.2971     354 -72.4122     355 -72.2423
     356 -72.2372     357 -72.2421     358 -72.2378     359 -72.2914     360 -72.2900
     361 -72.2911     362 -72.2897     363 -73.0524     364 -72.3067     365 -73.0563
     366 -72.3070     367 -79.0464     368 -79.0464
 
 
 
 E-fermi :   2.8577     XC(G=0):  -8.9783     alpha+bet : -9.3148


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0501      1.00000
      2     -55.0499      1.00000
      3     -54.1999      1.00000
      4     -54.1939      1.00000
      5     -54.1922      1.00000
      6     -54.1885      1.00000
      7     -54.1737      1.00000
      8     -54.1729      1.00000
      9     -54.1629      1.00000
     10     -54.1577      1.00000
     11     -54.1575      1.00000
     12     -54.1572      1.00000
     13     -54.1545      1.00000
     14     -54.1535      1.00000
     15     -54.1527      1.00000
     16     -54.1519      1.00000
     17     -54.1396      1.00000
     18     -54.1378      1.00000
     19     -54.1354      1.00000
     20     -54.1353      1.00000
     21     -54.1321      1.00000
     22     -54.1320      1.00000
     23     -54.1316      1.00000
     24     -54.1313      1.00000
     25     -54.1291      1.00000
     26     -54.1263      1.00000
     27     -54.1259      1.00000
     28     -54.1234      1.00000
     29     -54.1231      1.00000
     30     -54.1227      1.00000
     31     -54.1222      1.00000
     32     -54.1200      1.00000
     33     -54.1192      1.00000
     34     -54.1166      1.00000
     35     -54.1165      1.00000
     36     -54.1142      1.00000
     37     -54.1138      1.00000
     38     -54.1136      1.00000
     39     -54.1134      1.00000
     40     -54.1131      1.00000
     41     -54.1129      1.00000
     42     -54.1126      1.00000
     43     -54.1117      1.00000
     44     -54.1105      1.00000
     45     -54.1037      1.00000
     46     -54.1036      1.00000
     47     -54.1021      1.00000
     48     -54.0982      1.00000
     49     -54.0972      1.00000
     50     -54.0945      1.00000
     51     -54.0941      1.00000
     52     -54.0939      1.00000
     53     -54.0939      1.00000
     54     -54.0938      1.00000
     55     -54.0937      1.00000
     56     -54.0931      1.00000
     57     -54.0930      1.00000
     58     -54.0920      1.00000
     59     -54.0918      1.00000
     60     -54.0915      1.00000
     61     -54.0913      1.00000
     62     -54.0913      1.00000
     63     -54.0901      1.00000
     64     -54.0883      1.00000
     65     -54.0879      1.00000
     66     -54.0872      1.00000
     67     -54.0869      1.00000
     68     -54.0863      1.00000
     69     -54.0860      1.00000
     70     -54.0853      1.00000
     71     -54.0843      1.00000
     72     -54.0842      1.00000
     73     -54.0834      1.00000
     74     -54.0818      1.00000
     75     -54.0813      1.00000
     76     -54.0811      1.00000
     77     -54.0791      1.00000
     78     -54.0789      1.00000
     79     -54.0752      1.00000
     80     -54.0745      1.00000
     81     -54.0739      1.00000
     82     -54.0736      1.00000
     83     -54.0735      1.00000
     84     -54.0730      1.00000
     85     -54.0725      1.00000
     86     -54.0719      1.00000
     87     -54.0715      1.00000
     88     -54.0711      1.00000
     89     -54.0706      1.00000
     90     -54.0691      1.00000
     91     -54.0685      1.00000
     92     -54.0685      1.00000
     93     -54.0681      1.00000
     94     -54.0678      1.00000
     95     -54.0665      1.00000
     96     -54.0645      1.00000
     97     -54.0644      1.00000
     98     -54.0619      1.00000
     99     -54.0618      1.00000
    100     -54.0614      1.00000
    101     -54.0603      1.00000
    102     -54.0586      1.00000
    103     -54.0584      1.00000
    104     -54.0573      1.00000
    105     -54.0569      1.00000
    106     -54.0561      1.00000
    107     -54.0556      1.00000
    108     -54.0547      1.00000
    109     -54.0545      1.00000
    110     -54.0538      1.00000
    111     -54.0528      1.00000
    112     -54.0526      1.00000
    113     -54.0525      1.00000
    114     -54.0517      1.00000
    115     -54.0509      1.00000
    116     -54.0501      1.00000
    117     -54.0489      1.00000
    118     -54.0476      1.00000
    119     -54.0473      1.00000
    120     -54.0471      1.00000
    121     -54.0469      1.00000
    122     -54.0465      1.00000
    123     -54.0460      1.00000
    124     -54.0457      1.00000
    125     -54.0450      1.00000
    126     -54.0448      1.00000
    127     -54.0445      1.00000
    128     -54.0438      1.00000
    129     -54.0436      1.00000
    130     -54.0432      1.00000
    131     -54.0399      1.00000
    132     -54.0387      1.00000
    133     -54.0380      1.00000
    134     -54.0376      1.00000
    135     -54.0365      1.00000
    136     -54.0356      1.00000
    137     -54.0337      1.00000
    138     -54.0336      1.00000
    139     -54.0335      1.00000
    140     -54.0311      1.00000
    141     -54.0293      1.00000
    142     -54.0286      1.00000
    143     -54.0286      1.00000
    144     -54.0283      1.00000
    145     -54.0271      1.00000
    146     -54.0251      1.00000
    147     -54.0249      1.00000
    148     -54.0223      1.00000
    149     -54.0222      1.00000
    150     -54.0219      1.00000
    151     -54.0214      1.00000
    152     -54.0200      1.00000
    153     -54.0194      1.00000
    154     -54.0189      1.00000
    155     -54.0162      1.00000
    156     -54.0148      1.00000
    157     -54.0147      1.00000
    158     -54.0139      1.00000
    159     -54.0132      1.00000
    160     -54.0100      1.00000
    161     -54.0085      1.00000
    162     -54.0077      1.00000
    163     -54.0025      1.00000
    164     -54.0021      1.00000
    165     -54.0019      1.00000
    166     -54.0018      1.00000
    167     -53.9927      1.00000
    168     -53.9911      1.00000
    169     -53.9901      1.00000
    170     -53.9893      1.00000
    171     -53.9892      1.00000
    172     -53.9891      1.00000
    173     -53.9886      1.00000
    174     -53.9867      1.00000
    175     -53.9866      1.00000
    176     -53.9861      1.00000
    177     -53.9849      1.00000
    178     -53.9828      1.00000
    179     -53.9827      1.00000
    180     -53.9815      1.00000
    181     -53.9800      1.00000
    182     -53.9766      1.00000
    183     -53.9752      1.00000
    184     -53.9694      1.00000
    185     -53.9688      1.00000
    186     -53.9684      1.00000
    187     -53.9678      1.00000
    188     -53.9675      1.00000
    189     -53.9543      1.00000
    190     -53.9500      1.00000
    191     -53.9229      1.00000
    192     -53.9216      1.00000
    193     -53.8346      1.00000
    194     -53.8334      1.00000
    195     -38.6810      1.00000
    196     -38.6800      1.00000
    197     -38.6757      1.00000
    198     -38.6747      1.00000
    199     -38.6368      1.00000
    200     -38.6353      1.00000
    201     -38.6291      1.00000
    202     -38.6276      1.00000
    203     -38.6257      1.00000
    204     -38.6250      1.00000
    205     -38.6199      1.00000
    206     -38.6192      1.00000
    207     -38.6129      1.00000
    208     -38.6119      1.00000
    209     -38.6036      1.00000
    210     -38.6018      1.00000
    211     -38.5967      1.00000
    212     -38.5949      1.00000
    213     -38.5612      1.00000
    214     -38.5597      1.00000
    215     -38.5494      1.00000
    216     -38.5487      1.00000
    217     -38.5283      1.00000
    218     -38.5265      1.00000
    219     -37.2444      1.00000
    220     -37.2406      1.00000
    221     -37.2071      1.00000
    222     -37.2040      1.00000
    223     -37.1999      1.00000
    224     -37.1978      1.00000
    225     -37.1512      1.00000
    226     -37.1480      1.00000
    227     -37.0995      1.00000
    228     -37.0984      1.00000
    229     -37.0796      1.00000
    230     -37.0784      1.00000
    231     -37.0686      1.00000
    232     -37.0673      1.00000
    233     -37.0665      1.00000
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   1411       0.8147      1.00000
   1412       0.8158      1.00000
   1413       0.8333      1.00000
   1414       0.8456      1.00000
   1415       0.8579      1.00000
   1416       0.8618      1.00000
   1417       0.8685      1.00000
   1418       0.8828      1.00000
   1419       0.8838      1.00000
   1420       0.8973      1.00000
   1421       0.9008      1.00000
   1422       0.9082      1.00000
   1423       0.9128      1.00000
   1424       0.9194      1.00000
   1425       0.9300      1.00000
   1426       0.9310      1.00000
   1427       0.9439      1.00000
   1428       0.9445      1.00000
   1429       0.9556      1.00000
   1430       0.9566      1.00000
   1431       0.9625      1.00000
   1432       0.9751      1.00000
   1433       0.9760      1.00000
   1434       0.9803      1.00000
   1435       1.0014      1.00000
   1436       1.0083      1.00000
   1437       1.0161      1.00000
   1438       1.0189      1.00000
   1439       1.0303      1.00000
   1440       1.0341      1.00000
   1441       1.0407      1.00000
   1442       1.0509      1.00000
   1443       1.0665      1.00000
   1444       1.0730      1.00000
   1445       1.0763      1.00000
   1446       1.0882      1.00000
   1447       1.1104      1.00000
   1448       1.1133      1.00000
   1449       1.1202      1.00000
   1450       1.1292      1.00000
   1451       1.1400      1.00000
   1452       1.1572      1.00000
   1453       1.1702      1.00000
   1454       1.1862      1.00000
   1455       1.1923      1.00000
   1456       1.1951      1.00000
   1457       1.2099      1.00000
   1458       1.2121      1.00000
   1459       1.2218      1.00000
   1460       1.2365      1.00000
   1461       1.2417      1.00000
   1462       1.2440      1.00000
   1463       1.2587      1.00000
   1464       1.2624      1.00000
   1465       1.2647      1.00000
   1466       1.2768      1.00000
   1467       1.2798      1.00000
   1468       1.2862      1.00000
   1469       1.2925      1.00000
   1470       1.2988      1.00000
   1471       1.3082      1.00000
   1472       1.3093      1.00000
   1473       1.3152      1.00000
   1474       1.3223      1.00000
   1475       1.3255      1.00000
   1476       1.3303      1.00000
   1477       1.3371      1.00000
   1478       1.3379      1.00000
   1479       1.3495      1.00000
   1480       1.3599      1.00000
   1481       1.3639      1.00000
   1482       1.3645      1.00000
   1483       1.3710      1.00000
   1484       1.3747      1.00000
   1485       1.3805      1.00000
   1486       1.3829      1.00000
   1487       1.3930      1.00000
   1488       1.3958      1.00000
   1489       1.4013      1.00000
   1490       1.4031      1.00000
   1491       1.4097      1.00000
   1492       1.4137      1.00000
   1493       1.4214      1.00000
   1494       1.4281      1.00000
   1495       1.4301      1.00000
   1496       1.4339      1.00000
   1497       1.4357      1.00000
   1498       1.4360      1.00000
   1499       1.4456      1.00000
   1500       1.4485      1.00000
   1501       1.4561      1.00000
   1502       1.4564      1.00000
   1503       1.4628      1.00000
   1504       1.4642      1.00000
   1505       1.4651      1.00000
   1506       1.4722      1.00000
   1507       1.4754      1.00000
   1508       1.4867      1.00000
   1509       1.4902      1.00000
   1510       1.4943      1.00000
   1511       1.4946      1.00000
   1512       1.4981      1.00000
   1513       1.5010      1.00000
   1514       1.5036      1.00000
   1515       1.5068      1.00000
   1516       1.5141      1.00000
   1517       1.5164      1.00000
   1518       1.5171      1.00000
   1519       1.5269      1.00000
   1520       1.5271      1.00000
   1521       1.5303      1.00000
   1522       1.5336      1.00000
   1523       1.5384      1.00000
   1524       1.5461      1.00000
   1525       1.5497      1.00000
   1526       1.5509      1.00000
   1527       1.5550      1.00000
   1528       1.5619      1.00000
   1529       1.5662      1.00000
   1530       1.5761      1.00000
   1531       1.5768      1.00000
   1532       1.5836      1.00000
   1533       1.5887      1.00000
   1534       1.5926      1.00000
   1535       1.5966      1.00000
   1536       1.6000      1.00000
   1537       1.6059      1.00000
   1538       1.6133      1.00000
   1539       1.6187      1.00000
   1540       1.6210      1.00000
   1541       1.6263      1.00000
   1542       1.6343      1.00000
   1543       1.6414      1.00000
   1544       1.6427      1.00000
   1545       1.6500      1.00000
   1546       1.6545      1.00000
   1547       1.6587      1.00000
   1548       1.6671      1.00000
   1549       1.6770      1.00000
   1550       1.6872      1.00000
   1551       1.6905      1.00000
   1552       1.6919      1.00000
   1553       1.7296      1.00000
   1554       1.7451      1.00000
   1555       1.7475      1.00000
   1556       1.7543      1.00000
   1557       1.7740      1.00000
   1558       1.7848      1.00000
   1559       1.7855      1.00000
   1560       1.7976      1.00000
   1561       1.8142      1.00000
   1562       1.8239      1.00000
   1563       1.8310      1.00000
   1564       1.8436      1.00000
   1565       1.8522      1.00000
   1566       1.8610      1.00000
   1567       1.8703      1.00000
   1568       1.8765      1.00000
   1569       1.8970      1.00000
   1570       1.8996      1.00000
   1571       1.9008      1.00000
   1572       1.9061      1.00000
   1573       1.9185      1.00000
   1574       1.9227      1.00000
   1575       1.9283      1.00000
   1576       1.9297      1.00000
   1577       1.9566      1.00000
   1578       1.9623      1.00000
   1579       1.9749      1.00000
   1580       1.9910      1.00000
   1581       2.0056      1.00000
   1582       2.0076      1.00000
   1583       2.0119      1.00000
   1584       2.0214      1.00000
   1585       2.0895      1.00000
   1586       2.0919      1.00000
   1587       2.1044      1.00000
   1588       2.1088      1.00000
   1589       2.1281      1.00000
   1590       2.1345      1.00000
   1591       2.1570      1.00000
   1592       2.1587      1.00000
   1593       2.1724      1.00000
   1594       2.1776      1.00000
   1595       2.1787      1.00000
   1596       2.1863      1.00000
   1597       2.1922      1.00000
   1598       2.1949      1.00000
   1599       2.1967      1.00000
   1600       2.1997      1.00000
   1601       4.5115      0.00000
   1602       4.8522      0.00000
   1603       4.8620      0.00000
   1604       4.9127      0.00000
   1605       4.9140      0.00000
   1606       4.9243      0.00000
   1607       4.9650      0.00000
   1608       4.9650      0.00000
   1609       5.2955      0.00000
   1610       5.3066      0.00000
   1611       5.3133      0.00000
   1612       5.5970      0.00000
   1613       5.6304      0.00000
   1614       5.6339      0.00000
   1615       5.6578      0.00000
   1616       5.7655      0.00000
   1617       5.7896      0.00000
   1618       5.7899      0.00000
   1619       5.8600      0.00000
   1620       5.8755      0.00000
   1621       5.8808      0.00000
   1622       5.8899      0.00000
   1623       5.9101      0.00000
   1624       5.9518      0.00000
   1625       5.9664      0.00000
   1626       6.0175      0.00000
   1627       6.0242      0.00000
   1628       6.0694      0.00000
   1629       6.0932      0.00000
   1630       6.2644      0.00000
   1631       6.3240      0.00000
   1632       6.3300      0.00000
   1633       6.3819      0.00000
   1634       6.3917      0.00000
   1635       6.4042      0.00000
   1636       6.4092      0.00000
   1637       6.4227      0.00000
   1638       6.4342      0.00000
   1639       6.4366      0.00000
   1640       6.4422      0.00000
   1641       6.5736      0.00000
   1642       6.5917      0.00000
   1643       6.5952      0.00000
   1644       6.6234      0.00000
   1645       6.6408      0.00000
   1646       6.6506      0.00000
   1647       6.6569      0.00000
   1648       6.6893      0.00000
   1649       6.7077      0.00000
   1650       6.7220      0.00000
   1651       6.7357      0.00000
   1652       6.7480      0.00000
   1653       6.7828      0.00000
   1654       6.7850      0.00000
   1655       6.7913      0.00000
   1656       6.8137      0.00000
   1657       6.8302      0.00000
   1658       6.8529      0.00000
   1659       6.8768      0.00000
   1660       6.8824      0.00000
   1661       6.8906      0.00000
   1662       6.9077      0.00000
   1663       6.9146      0.00000
   1664       6.9248      0.00000
   1665       6.9370      0.00000
   1666       6.9442      0.00000
   1667       6.9500      0.00000
   1668       6.9560      0.00000
   1669       6.9662      0.00000
   1670       6.9676      0.00000
   1671       6.9829      0.00000
   1672       6.9868      0.00000
   1673       6.9936      0.00000
   1674       7.0098      0.00000
   1675       7.0476      0.00000
   1676       7.0573      0.00000
   1677       7.0966      0.00000
   1678       7.0979      0.00000
   1679       7.1138      0.00000
   1680       7.1265      0.00000
   1681       7.1272      0.00000
   1682       7.1353      0.00000
   1683       7.1471      0.00000
   1684       7.1520      0.00000
   1685       7.1578      0.00000
   1686       7.1700      0.00000
   1687       7.1790      0.00000
   1688       7.1895      0.00000
   1689       7.1915      0.00000
   1690       7.1949      0.00000
   1691       7.2037      0.00000
   1692       7.2096      0.00000
   1693       7.2156      0.00000
   1694       7.2281      0.00000
   1695       7.2292      0.00000
   1696       7.2372      0.00000
   1697       7.2392      0.00000
   1698       7.2460      0.00000
   1699       7.2466      0.00000
   1700       7.2554      0.00000
   1701       7.2589      0.00000
   1702       7.2682      0.00000
   1703       7.2714      0.00000
   1704       7.2779      0.00000
   1705       7.2818      0.00000
   1706       7.2894      0.00000
   1707       7.4258      0.00000
   1708       7.4327      0.00000
   1709       7.4531      0.00000
   1710       7.4613      0.00000
   1711       7.4755      0.00000
   1712       7.4816      0.00000
   1713       7.4949      0.00000
   1714       7.4981      0.00000
   1715       7.5001      0.00000
   1716       7.5082      0.00000
   1717       7.5147      0.00000
   1718       7.5234      0.00000
   1719       7.5259      0.00000
   1720       7.5413      0.00000
   1721       7.5570      0.00000
   1722       7.5680      0.00000
   1723       7.5707      0.00000
   1724       7.5771      0.00000
   1725       7.5879      0.00000
   1726       7.5904      0.00000
   1727       7.5983      0.00000
   1728       7.6021      0.00000
   1729       7.6115      0.00000
   1730       7.6173      0.00000
   1731       7.6268      0.00000
   1732       7.6288      0.00000
   1733       7.6516      0.00000
   1734       7.6544      0.00000
   1735       7.6618      0.00000
   1736       7.6722      0.00000
   1737       7.6782      0.00000
   1738       7.6830      0.00000
   1739       7.6896      0.00000
   1740       7.6936      0.00000
   1741       7.7013      0.00000
   1742       7.7069      0.00000
   1743       7.7156      0.00000
   1744       7.7246      0.00000
   1745       7.7470      0.00000
   1746       7.7543      0.00000
   1747       7.7707      0.00000
   1748       7.7952      0.00000
   1749       7.7974      0.00000
   1750       7.8031      0.00000
   1751       7.8095      0.00000
   1752       7.8122      0.00000
   1753       7.8373      0.00000
   1754       7.8458      0.00000
   1755       7.8979      0.00000
   1756       7.9102      0.00000
   1757       7.9266      0.00000
   1758       7.9506      0.00000
   1759       7.9858      0.00000
   1760       7.9943      0.00000
   1761       8.0125      0.00000
   1762       8.0177      0.00000
   1763       8.0335      0.00000
   1764       8.0378      0.00000
   1765       8.0427      0.00000
   1766       8.0586      0.00000
   1767       8.0637      0.00000
   1768       8.0715      0.00000
   1769       8.0744      0.00000
   1770       8.0814      0.00000
   1771       8.0885      0.00000
   1772       8.0969      0.00000
   1773       8.1158      0.00000
   1774       8.1264      0.00000
   1775       8.1392      0.00000
   1776       8.1456      0.00000
   1777       8.1558      0.00000
   1778       8.1638      0.00000
   1779       8.1652      0.00000
   1780       8.1809      0.00000
   1781       8.1844      0.00000
   1782       8.1920      0.00000
   1783       8.2038      0.00000
   1784       8.2151      0.00000
   1785       8.2243      0.00000
   1786       8.2366      0.00000
   1787       8.2426      0.00000
   1788       8.2520      0.00000
   1789       8.2577      0.00000
   1790       8.2673      0.00000
   1791       8.2719      0.00000
   1792       8.2793      0.00000
   1793       8.2820      0.00000
   1794       8.2932      0.00000
   1795       8.3055      0.00000
   1796       8.3149      0.00000
   1797       8.3173      0.00000
   1798       8.3286      0.00000
   1799       8.3315      0.00000
   1800       8.3346      0.00000
   1801       8.3384      0.00000
   1802       8.3488      0.00000
   1803       8.3592      0.00000
   1804       8.3632      0.00000
   1805       8.3647      0.00000
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   1807       8.3878      0.00000
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   1809       8.4102      0.00000
   1810       8.4124      0.00000
   1811       8.4226      0.00000
   1812       8.4316      0.00000
   1813       8.4445      0.00000
   1814       8.4554      0.00000
   1815       8.4558      0.00000
   1816       8.4636      0.00000
   1817       8.4769      0.00000
   1818       8.4822      0.00000
   1819       8.4908      0.00000
   1820       8.4937      0.00000
   1821       8.5123      0.00000
   1822       8.5212      0.00000
   1823       8.5345      0.00000
   1824       8.5477      0.00000
   1825       8.5556      0.00000
   1826       8.5737      0.00000
   1827       8.5791      0.00000
   1828       8.5913      0.00000
   1829       8.6007      0.00000
   1830       8.6182      0.00000
   1831       8.6279      0.00000
   1832       8.6427      0.00000
   1833       8.6619      0.00000
   1834       8.6782      0.00000
   1835       8.6915      0.00000
   1836       8.6954      0.00000
   1837       8.7021      0.00000
   1838       8.7152      0.00000
   1839       8.7235      0.00000
   1840       8.7300      0.00000
   1841       8.7421      0.00000
   1842       8.7533      0.00000
   1843       8.7604      0.00000
   1844       8.7749      0.00000
   1845       8.7774      0.00000
   1846       8.7929      0.00000
   1847       8.8009      0.00000
   1848       8.8064      0.00000
   1849       8.8232      0.00000
   1850       8.8361      0.00000
   1851       8.8450      0.00000
   1852       8.8599      0.00000
   1853       8.8654      0.00000
   1854       8.8831      0.00000
   1855       8.8913      0.00000
   1856       8.8984      0.00000
   1857       8.9092      0.00000
   1858       8.9279      0.00000
   1859       8.9370      0.00000
   1860       8.9451      0.00000
   1861       8.9588      0.00000
   1862       8.9612      0.00000
   1863       8.9814      0.00000
   1864       8.9883      0.00000
   1865       8.9987      0.00000
   1866       9.0061      0.00000
   1867       9.0154      0.00000
   1868       9.0249      0.00000
   1869       9.0346      0.00000
   1870       9.0436      0.00000
   1871       9.0521      0.00000
   1872       9.0538      0.00000
   1873       9.0687      0.00000
   1874       9.0762      0.00000
   1875       9.0900      0.00000
   1876       9.1047      0.00000
   1877       9.1116      0.00000
   1878       9.1207      0.00000
   1879       9.1269      0.00000
   1880       9.1443      0.00000
   1881       9.1544      0.00000
   1882       9.1588      0.00000
   1883       9.1798      0.00000
   1884       9.1956      0.00000
   1885       9.2087      0.00000
   1886       9.2173      0.00000
   1887       9.2307      0.00000
   1888       9.2515      0.00000
   1889       9.2641      0.00000
   1890       9.2824      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0501      1.00000
      2     -55.0499      1.00000
      3     -54.1999      1.00000
      4     -54.1939      1.00000
      5     -54.1922      1.00000
      6     -54.1885      1.00000
      7     -54.1737      1.00000
      8     -54.1729      1.00000
      9     -54.1629      1.00000
     10     -54.1577      1.00000
     11     -54.1575      1.00000
     12     -54.1572      1.00000
     13     -54.1545      1.00000
     14     -54.1535      1.00000
     15     -54.1527      1.00000
     16     -54.1519      1.00000
     17     -54.1396      1.00000
     18     -54.1378      1.00000
     19     -54.1354      1.00000
     20     -54.1353      1.00000
     21     -54.1321      1.00000
     22     -54.1320      1.00000
     23     -54.1316      1.00000
     24     -54.1313      1.00000
     25     -54.1291      1.00000
     26     -54.1263      1.00000
     27     -54.1259      1.00000
     28     -54.1234      1.00000
     29     -54.1231      1.00000
     30     -54.1227      1.00000
     31     -54.1222      1.00000
     32     -54.1200      1.00000
     33     -54.1192      1.00000
     34     -54.1166      1.00000
     35     -54.1165      1.00000
     36     -54.1142      1.00000
     37     -54.1138      1.00000
     38     -54.1136      1.00000
     39     -54.1134      1.00000
     40     -54.1131      1.00000
     41     -54.1129      1.00000
     42     -54.1126      1.00000
     43     -54.1117      1.00000
     44     -54.1105      1.00000
     45     -54.1037      1.00000
     46     -54.1036      1.00000
     47     -54.1021      1.00000
     48     -54.0982      1.00000
     49     -54.0972      1.00000
     50     -54.0945      1.00000
     51     -54.0941      1.00000
     52     -54.0939      1.00000
     53     -54.0939      1.00000
     54     -54.0938      1.00000
     55     -54.0937      1.00000
     56     -54.0931      1.00000
     57     -54.0930      1.00000
     58     -54.0920      1.00000
     59     -54.0918      1.00000
     60     -54.0915      1.00000
     61     -54.0913      1.00000
     62     -54.0913      1.00000
     63     -54.0901      1.00000
     64     -54.0883      1.00000
     65     -54.0879      1.00000
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   1626       6.0155      0.00000
   1627       6.0367      0.00000
   1628       6.0826      0.00000
   1629       6.1517      0.00000
   1630       6.2781      0.00000
   1631       6.2973      0.00000
   1632       6.3127      0.00000
   1633       6.3467      0.00000
   1634       6.3544      0.00000
   1635       6.3683      0.00000
   1636       6.3981      0.00000
   1637       6.4067      0.00000
   1638       6.4317      0.00000
   1639       6.4551      0.00000
   1640       6.4671      0.00000
   1641       6.5233      0.00000
   1642       6.5588      0.00000
   1643       6.5760      0.00000
   1644       6.6497      0.00000
   1645       6.6590      0.00000
   1646       6.6641      0.00000
   1647       6.6748      0.00000
   1648       6.6751      0.00000
   1649       6.6982      0.00000
   1650       6.7050      0.00000
   1651       6.7115      0.00000
   1652       6.7292      0.00000
   1653       6.8065      0.00000
   1654       6.8220      0.00000
   1655       6.8293      0.00000
   1656       6.8474      0.00000
   1657       6.8486      0.00000
   1658       6.8632      0.00000
   1659       6.8769      0.00000
   1660       6.8863      0.00000
   1661       6.8938      0.00000
   1662       6.8986      0.00000
   1663       6.9054      0.00000
   1664       6.9326      0.00000
   1665       6.9366      0.00000
   1666       6.9385      0.00000
   1667       6.9434      0.00000
   1668       6.9543      0.00000
   1669       6.9592      0.00000
   1670       6.9713      0.00000
   1671       6.9778      0.00000
   1672       6.9866      0.00000
   1673       6.9896      0.00000
   1674       6.9967      0.00000
   1675       7.0203      0.00000
   1676       7.0457      0.00000
   1677       7.0889      0.00000
   1678       7.1025      0.00000
   1679       7.1174      0.00000
   1680       7.1259      0.00000
   1681       7.1380      0.00000
   1682       7.1431      0.00000
   1683       7.1527      0.00000
   1684       7.1538      0.00000
   1685       7.1670      0.00000
   1686       7.1720      0.00000
   1687       7.1774      0.00000
   1688       7.1814      0.00000
   1689       7.1851      0.00000
   1690       7.2023      0.00000
   1691       7.2068      0.00000
   1692       7.2165      0.00000
   1693       7.2214      0.00000
   1694       7.2284      0.00000
   1695       7.2300      0.00000
   1696       7.2389      0.00000
   1697       7.2429      0.00000
   1698       7.2487      0.00000
   1699       7.2519      0.00000
   1700       7.2606      0.00000
   1701       7.2656      0.00000
   1702       7.2664      0.00000
   1703       7.2718      0.00000
   1704       7.2766      0.00000
   1705       7.2785      0.00000
   1706       7.2895      0.00000
   1707       7.4314      0.00000
   1708       7.4385      0.00000
   1709       7.4419      0.00000
   1710       7.4542      0.00000
   1711       7.4806      0.00000
   1712       7.4823      0.00000
   1713       7.4879      0.00000
   1714       7.4932      0.00000
   1715       7.5042      0.00000
   1716       7.5128      0.00000
   1717       7.5199      0.00000
   1718       7.5217      0.00000
   1719       7.5272      0.00000
   1720       7.5400      0.00000
   1721       7.5438      0.00000
   1722       7.5477      0.00000
   1723       7.5617      0.00000
   1724       7.5782      0.00000
   1725       7.5793      0.00000
   1726       7.5923      0.00000
   1727       7.5935      0.00000
   1728       7.6111      0.00000
   1729       7.6138      0.00000
   1730       7.6240      0.00000
   1731       7.6348      0.00000
   1732       7.6386      0.00000
   1733       7.6482      0.00000
   1734       7.6535      0.00000
   1735       7.6626      0.00000
   1736       7.6690      0.00000
   1737       7.6736      0.00000
   1738       7.6793      0.00000
   1739       7.6853      0.00000
   1740       7.6897      0.00000
   1741       7.6993      0.00000
   1742       7.7186      0.00000
   1743       7.7229      0.00000
   1744       7.7287      0.00000
   1745       7.7393      0.00000
   1746       7.7406      0.00000
   1747       7.7528      0.00000
   1748       7.7558      0.00000
   1749       7.7660      0.00000
   1750       7.7927      0.00000
   1751       7.8111      0.00000
   1752       7.8157      0.00000
   1753       7.8296      0.00000
   1754       7.8751      0.00000
   1755       7.9249      0.00000
   1756       7.9374      0.00000
   1757       7.9587      0.00000
   1758       7.9644      0.00000
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   1760       7.9968      0.00000
   1761       8.0181      0.00000
   1762       8.0243      0.00000
   1763       8.0307      0.00000
   1764       8.0373      0.00000
   1765       8.0510      0.00000
   1766       8.0622      0.00000
   1767       8.0661      0.00000
   1768       8.0759      0.00000
   1769       8.0902      0.00000
   1770       8.0947      0.00000
   1771       8.1053      0.00000
   1772       8.1139      0.00000
   1773       8.1254      0.00000
   1774       8.1324      0.00000
   1775       8.1413      0.00000
   1776       8.1479      0.00000
   1777       8.1536      0.00000
   1778       8.1609      0.00000
   1779       8.1671      0.00000
   1780       8.1780      0.00000
   1781       8.1823      0.00000
   1782       8.1910      0.00000
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   1784       8.2024      0.00000
   1785       8.2132      0.00000
   1786       8.2239      0.00000
   1787       8.2304      0.00000
   1788       8.2399      0.00000
   1789       8.2445      0.00000
   1790       8.2488      0.00000
   1791       8.2600      0.00000
   1792       8.2635      0.00000
   1793       8.2713      0.00000
   1794       8.2801      0.00000
   1795       8.2889      0.00000
   1796       8.3008      0.00000
   1797       8.3074      0.00000
   1798       8.3132      0.00000
   1799       8.3176      0.00000
   1800       8.3299      0.00000
   1801       8.3392      0.00000
   1802       8.3431      0.00000
   1803       8.3490      0.00000
   1804       8.3628      0.00000
   1805       8.3697      0.00000
   1806       8.3741      0.00000
   1807       8.3785      0.00000
   1808       8.3894      0.00000
   1809       8.3963      0.00000
   1810       8.4046      0.00000
   1811       8.4130      0.00000
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   1813       8.4261      0.00000
   1814       8.4336      0.00000
   1815       8.4519      0.00000
   1816       8.4743      0.00000
   1817       8.4836      0.00000
   1818       8.4996      0.00000
   1819       8.5094      0.00000
   1820       8.5117      0.00000
   1821       8.5396      0.00000
   1822       8.5447      0.00000
   1823       8.5535      0.00000
   1824       8.5698      0.00000
   1825       8.5871      0.00000
   1826       8.5987      0.00000
   1827       8.6040      0.00000
   1828       8.6136      0.00000
   1829       8.6248      0.00000
   1830       8.6356      0.00000
   1831       8.6473      0.00000
   1832       8.6532      0.00000
   1833       8.6651      0.00000
   1834       8.6704      0.00000
   1835       8.6894      0.00000
   1836       8.7016      0.00000
   1837       8.7059      0.00000
   1838       8.7122      0.00000
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   1843       8.7608      0.00000
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   1849       8.8280      0.00000
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   1889       9.2601      0.00000
   1890       9.2712      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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      2     -55.0499      1.00000
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     11     -54.1575      1.00000
     12     -54.1572      1.00000
     13     -54.1545      1.00000
     14     -54.1535      1.00000
     15     -54.1527      1.00000
     16     -54.1519      1.00000
     17     -54.1396      1.00000
     18     -54.1378      1.00000
     19     -54.1354      1.00000
     20     -54.1353      1.00000
     21     -54.1321      1.00000
     22     -54.1320      1.00000
     23     -54.1316      1.00000
     24     -54.1313      1.00000
     25     -54.1291      1.00000
     26     -54.1263      1.00000
     27     -54.1259      1.00000
     28     -54.1234      1.00000
     29     -54.1231      1.00000
     30     -54.1227      1.00000
     31     -54.1222      1.00000
     32     -54.1200      1.00000
     33     -54.1192      1.00000
     34     -54.1166      1.00000
     35     -54.1165      1.00000
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     37     -54.1138      1.00000
     38     -54.1136      1.00000
     39     -54.1134      1.00000
     40     -54.1131      1.00000
     41     -54.1129      1.00000
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     45     -54.1037      1.00000
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     48     -54.0982      1.00000
     49     -54.0972      1.00000
     50     -54.0945      1.00000
     51     -54.0941      1.00000
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     60     -54.0915      1.00000
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     66     -54.0872      1.00000
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     68     -54.0863      1.00000
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     70     -54.0853      1.00000
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     77     -54.0791      1.00000
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     87     -54.0715      1.00000
     88     -54.0711      1.00000
     89     -54.0706      1.00000
     90     -54.0691      1.00000
     91     -54.0685      1.00000
     92     -54.0685      1.00000
     93     -54.0681      1.00000
     94     -54.0678      1.00000
     95     -54.0665      1.00000
     96     -54.0645      1.00000
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    160     -54.0100      1.00000
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    170     -53.9893      1.00000
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    180     -53.9815      1.00000
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    184     -53.9694      1.00000
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    186     -53.9684      1.00000
    187     -53.9678      1.00000
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    191     -53.9229      1.00000
    192     -53.9216      1.00000
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    194     -53.8334      1.00000
    195     -38.6810      1.00000
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   1458       1.2158      1.00000
   1459       1.2252      1.00000
   1460       1.2314      1.00000
   1461       1.2368      1.00000
   1462       1.2406      1.00000
   1463       1.2496      1.00000
   1464       1.2554      1.00000
   1465       1.2657      1.00000
   1466       1.2740      1.00000
   1467       1.2801      1.00000
   1468       1.2907      1.00000
   1469       1.2960      1.00000
   1470       1.3047      1.00000
   1471       1.3055      1.00000
   1472       1.3157      1.00000
   1473       1.3188      1.00000
   1474       1.3196      1.00000
   1475       1.3290      1.00000
   1476       1.3343      1.00000
   1477       1.3362      1.00000
   1478       1.3374      1.00000
   1479       1.3476      1.00000
   1480       1.3603      1.00000
   1481       1.3620      1.00000
   1482       1.3659      1.00000
   1483       1.3702      1.00000
   1484       1.3769      1.00000
   1485       1.3777      1.00000
   1486       1.3877      1.00000
   1487       1.3903      1.00000
   1488       1.3911      1.00000
   1489       1.3997      1.00000
   1490       1.4074      1.00000
   1491       1.4095      1.00000
   1492       1.4170      1.00000
   1493       1.4187      1.00000
   1494       1.4251      1.00000
   1495       1.4267      1.00000
   1496       1.4306      1.00000
   1497       1.4359      1.00000
   1498       1.4430      1.00000
   1499       1.4469      1.00000
   1500       1.4477      1.00000
   1501       1.4519      1.00000
   1502       1.4602      1.00000
   1503       1.4610      1.00000
   1504       1.4643      1.00000
   1505       1.4660      1.00000
   1506       1.4744      1.00000
   1507       1.4755      1.00000
   1508       1.4792      1.00000
   1509       1.4802      1.00000
   1510       1.4880      1.00000
   1511       1.4896      1.00000
   1512       1.5000      1.00000
   1513       1.5017      1.00000
   1514       1.5082      1.00000
   1515       1.5115      1.00000
   1516       1.5154      1.00000
   1517       1.5171      1.00000
   1518       1.5198      1.00000
   1519       1.5292      1.00000
   1520       1.5313      1.00000
   1521       1.5324      1.00000
   1522       1.5340      1.00000
   1523       1.5405      1.00000
   1524       1.5411      1.00000
   1525       1.5452      1.00000
   1526       1.5554      1.00000
   1527       1.5619      1.00000
   1528       1.5659      1.00000
   1529       1.5681      1.00000
   1530       1.5731      1.00000
   1531       1.5801      1.00000
   1532       1.5823      1.00000
   1533       1.5874      1.00000
   1534       1.5897      1.00000
   1535       1.5981      1.00000
   1536       1.5988      1.00000
   1537       1.6080      1.00000
   1538       1.6093      1.00000
   1539       1.6186      1.00000
   1540       1.6199      1.00000
   1541       1.6258      1.00000
   1542       1.6336      1.00000
   1543       1.6347      1.00000
   1544       1.6437      1.00000
   1545       1.6540      1.00000
   1546       1.6580      1.00000
   1547       1.6585      1.00000
   1548       1.6670      1.00000
   1549       1.6809      1.00000
   1550       1.6842      1.00000
   1551       1.6899      1.00000
   1552       1.6935      1.00000
   1553       1.7308      1.00000
   1554       1.7362      1.00000
   1555       1.7470      1.00000
   1556       1.7575      1.00000
   1557       1.7756      1.00000
   1558       1.7844      1.00000
   1559       1.7850      1.00000
   1560       1.7951      1.00000
   1561       1.8134      1.00000
   1562       1.8228      1.00000
   1563       1.8357      1.00000
   1564       1.8478      1.00000
   1565       1.8552      1.00000
   1566       1.8624      1.00000
   1567       1.8652      1.00000
   1568       1.8754      1.00000
   1569       1.8871      1.00000
   1570       1.8909      1.00000
   1571       1.9033      1.00000
   1572       1.9082      1.00000
   1573       1.9204      1.00000
   1574       1.9214      1.00000
   1575       1.9297      1.00000
   1576       1.9377      1.00000
   1577       1.9677      1.00000
   1578       1.9688      1.00000
   1579       1.9741      1.00000
   1580       1.9830      1.00000
   1581       1.9989      1.00000
   1582       2.0103      1.00000
   1583       2.0150      1.00000
   1584       2.0168      1.00000
   1585       2.0791      1.00000
   1586       2.0959      1.00000
   1587       2.1062      1.00000
   1588       2.1125      1.00000
   1589       2.1303      1.00000
   1590       2.1429      1.00000
   1591       2.1434      1.00000
   1592       2.1582      1.00000
   1593       2.1719      1.00000
   1594       2.1794      1.00000
   1595       2.1815      1.00000
   1596       2.1881      1.00000
   1597       2.1896      1.00000
   1598       2.1956      1.00000
   1599       2.1969      1.00000
   1600       2.1985      1.00000
   1601       4.5031      0.00000
   1602       4.8528      0.00000
   1603       4.8622      0.00000
   1604       4.9177      0.00000
   1605       4.9185      0.00000
   1606       4.9433      0.00000
   1607       4.9657      0.00000
   1608       4.9710      0.00000
   1609       5.2833      0.00000
   1610       5.2885      0.00000
   1611       5.3284      0.00000
   1612       5.5693      0.00000
   1613       5.5909      0.00000
   1614       5.6128      0.00000
   1615       5.6179      0.00000
   1616       5.7649      0.00000
   1617       5.8035      0.00000
   1618       5.8348      0.00000
   1619       5.8534      0.00000
   1620       5.8707      0.00000
   1621       5.8779      0.00000
   1622       5.9077      0.00000
   1623       5.9272      0.00000
   1624       5.9552      0.00000
   1625       6.0320      0.00000
   1626       6.0330      0.00000
   1627       6.0521      0.00000
   1628       6.0748      0.00000
   1629       6.1562      0.00000
   1630       6.2645      0.00000
   1631       6.3044      0.00000
   1632       6.3187      0.00000
   1633       6.3507      0.00000
   1634       6.3620      0.00000
   1635       6.3731      0.00000
   1636       6.3752      0.00000
   1637       6.4052      0.00000
   1638       6.4260      0.00000
   1639       6.4423      0.00000
   1640       6.4545      0.00000
   1641       6.5390      0.00000
   1642       6.5450      0.00000
   1643       6.5923      0.00000
   1644       6.6403      0.00000
   1645       6.6557      0.00000
   1646       6.6627      0.00000
   1647       6.6706      0.00000
   1648       6.6862      0.00000
   1649       6.6873      0.00000
   1650       6.7105      0.00000
   1651       6.7114      0.00000
   1652       6.7408      0.00000
   1653       6.8205      0.00000
   1654       6.8256      0.00000
   1655       6.8313      0.00000
   1656       6.8452      0.00000
   1657       6.8495      0.00000
   1658       6.8619      0.00000
   1659       6.8718      0.00000
   1660       6.8782      0.00000
   1661       6.8829      0.00000
   1662       6.8952      0.00000
   1663       6.9010      0.00000
   1664       6.9244      0.00000
   1665       6.9358      0.00000
   1666       6.9450      0.00000
   1667       6.9480      0.00000
   1668       6.9567      0.00000
   1669       6.9687      0.00000
   1670       6.9728      0.00000
   1671       6.9774      0.00000
   1672       6.9788      0.00000
   1673       6.9909      0.00000
   1674       6.9950      0.00000
   1675       7.0183      0.00000
   1676       7.0528      0.00000
   1677       7.0845      0.00000
   1678       7.0889      0.00000
   1679       7.1294      0.00000
   1680       7.1307      0.00000
   1681       7.1377      0.00000
   1682       7.1484      0.00000
   1683       7.1565      0.00000
   1684       7.1605      0.00000
   1685       7.1666      0.00000
   1686       7.1680      0.00000
   1687       7.1739      0.00000
   1688       7.1916      0.00000
   1689       7.1920      0.00000
   1690       7.2038      0.00000
   1691       7.2073      0.00000
   1692       7.2165      0.00000
   1693       7.2203      0.00000
   1694       7.2233      0.00000
   1695       7.2290      0.00000
   1696       7.2387      0.00000
   1697       7.2415      0.00000
   1698       7.2476      0.00000
   1699       7.2505      0.00000
   1700       7.2563      0.00000
   1701       7.2612      0.00000
   1702       7.2661      0.00000
   1703       7.2706      0.00000
   1704       7.2791      0.00000
   1705       7.2820      0.00000
   1706       7.2944      0.00000
   1707       7.4129      0.00000
   1708       7.4171      0.00000
   1709       7.4409      0.00000
   1710       7.4535      0.00000
   1711       7.4709      0.00000
   1712       7.4901      0.00000
   1713       7.4956      0.00000
   1714       7.4974      0.00000
   1715       7.5040      0.00000
   1716       7.5074      0.00000
   1717       7.5206      0.00000
   1718       7.5296      0.00000
   1719       7.5333      0.00000
   1720       7.5395      0.00000
   1721       7.5452      0.00000
   1722       7.5473      0.00000
   1723       7.5613      0.00000
   1724       7.5830      0.00000
   1725       7.5865      0.00000
   1726       7.5957      0.00000
   1727       7.6041      0.00000
   1728       7.6062      0.00000
   1729       7.6237      0.00000
   1730       7.6256      0.00000
   1731       7.6319      0.00000
   1732       7.6449      0.00000
   1733       7.6475      0.00000
   1734       7.6506      0.00000
   1735       7.6667      0.00000
   1736       7.6694      0.00000
   1737       7.6737      0.00000
   1738       7.6804      0.00000
   1739       7.6887      0.00000
   1740       7.6943      0.00000
   1741       7.7045      0.00000
   1742       7.7103      0.00000
   1743       7.7215      0.00000
   1744       7.7257      0.00000
   1745       7.7315      0.00000
   1746       7.7389      0.00000
   1747       7.7398      0.00000
   1748       7.7539      0.00000
   1749       7.7744      0.00000
   1750       7.7944      0.00000
   1751       7.7977      0.00000
   1752       7.8107      0.00000
   1753       7.8178      0.00000
   1754       7.8859      0.00000
   1755       7.9349      0.00000
   1756       7.9388      0.00000
   1757       7.9691      0.00000
   1758       7.9792      0.00000
   1759       7.9886      0.00000
   1760       7.9934      0.00000
   1761       8.0111      0.00000
   1762       8.0198      0.00000
   1763       8.0231      0.00000
   1764       8.0395      0.00000
   1765       8.0489      0.00000
   1766       8.0600      0.00000
   1767       8.0661      0.00000
   1768       8.0810      0.00000
   1769       8.0919      0.00000
   1770       8.1023      0.00000
   1771       8.1072      0.00000
   1772       8.1161      0.00000
   1773       8.1184      0.00000
   1774       8.1323      0.00000
   1775       8.1424      0.00000
   1776       8.1523      0.00000
   1777       8.1589      0.00000
   1778       8.1634      0.00000
   1779       8.1688      0.00000
   1780       8.1730      0.00000
   1781       8.1811      0.00000
   1782       8.1894      0.00000
   1783       8.1985      0.00000
   1784       8.2050      0.00000
   1785       8.2112      0.00000
   1786       8.2157      0.00000
   1787       8.2220      0.00000
   1788       8.2344      0.00000
   1789       8.2401      0.00000
   1790       8.2457      0.00000
   1791       8.2562      0.00000
   1792       8.2607      0.00000
   1793       8.2651      0.00000
   1794       8.2783      0.00000
   1795       8.2849      0.00000
   1796       8.2958      0.00000
   1797       8.3031      0.00000
   1798       8.3099      0.00000
   1799       8.3150      0.00000
   1800       8.3240      0.00000
   1801       8.3322      0.00000
   1802       8.3407      0.00000
   1803       8.3477      0.00000
   1804       8.3557      0.00000
   1805       8.3655      0.00000
   1806       8.3783      0.00000
   1807       8.3828      0.00000
   1808       8.3922      0.00000
   1809       8.4033      0.00000
   1810       8.4113      0.00000
   1811       8.4209      0.00000
   1812       8.4299      0.00000
   1813       8.4387      0.00000
   1814       8.4520      0.00000
   1815       8.4650      0.00000
   1816       8.4772      0.00000
   1817       8.4942      0.00000
   1818       8.5003      0.00000
   1819       8.5096      0.00000
   1820       8.5244      0.00000
   1821       8.5379      0.00000
   1822       8.5507      0.00000
   1823       8.5633      0.00000
   1824       8.5774      0.00000
   1825       8.5891      0.00000
   1826       8.5975      0.00000
   1827       8.6159      0.00000
   1828       8.6175      0.00000
   1829       8.6286      0.00000
   1830       8.6415      0.00000
   1831       8.6446      0.00000
   1832       8.6566      0.00000
   1833       8.6693      0.00000
   1834       8.6775      0.00000
   1835       8.6889      0.00000
   1836       8.6945      0.00000
   1837       8.7082      0.00000
   1838       8.7135      0.00000
   1839       8.7252      0.00000
   1840       8.7349      0.00000
   1841       8.7463      0.00000
   1842       8.7562      0.00000
   1843       8.7607      0.00000
   1844       8.7671      0.00000
   1845       8.7906      0.00000
   1846       8.8008      0.00000
   1847       8.8064      0.00000
   1848       8.8165      0.00000
   1849       8.8270      0.00000
   1850       8.8406      0.00000
   1851       8.8534      0.00000
   1852       8.8582      0.00000
   1853       8.8674      0.00000
   1854       8.8804      0.00000
   1855       8.8868      0.00000
   1856       8.8946      0.00000
   1857       8.9115      0.00000
   1858       8.9192      0.00000
   1859       8.9320      0.00000
   1860       8.9482      0.00000
   1861       8.9537      0.00000
   1862       8.9663      0.00000
   1863       8.9791      0.00000
   1864       8.9855      0.00000
   1865       8.9901      0.00000
   1866       9.0041      0.00000
   1867       9.0153      0.00000
   1868       9.0184      0.00000
   1869       9.0310      0.00000
   1870       9.0451      0.00000
   1871       9.0564      0.00000
   1872       9.0653      0.00000
   1873       9.0755      0.00000
   1874       9.0892      0.00000
   1875       9.0976      0.00000
   1876       9.1062      0.00000
   1877       9.1188      0.00000
   1878       9.1286      0.00000
   1879       9.1410      0.00000
   1880       9.1513      0.00000
   1881       9.1572      0.00000
   1882       9.1754      0.00000
   1883       9.1838      0.00000
   1884       9.1970      0.00000
   1885       9.2102      0.00000
   1886       9.2205      0.00000
   1887       9.2250      0.00000
   1888       9.2431      0.00000
   1889       9.2579      0.00000
   1890       9.2842      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9416      1.00000
      2     -54.9415      1.00000
      3     -49.7699      1.00000
      4     -49.7660      1.00000
      5     -49.7641      1.00000
      6     -49.7624      1.00000
      7     -49.7584      1.00000
      8     -49.7575      1.00000
      9     -49.7101      1.00000
     10     -49.7083      1.00000
     11     -49.7075      1.00000
     12     -49.7051      1.00000
     13     -49.7043      1.00000
     14     -49.7019      1.00000
     15     -49.6937      1.00000
     16     -49.6901      1.00000
     17     -49.6851      1.00000
     18     -49.6801      1.00000
     19     -49.6795      1.00000
     20     -49.6764      1.00000
     21     -49.6713      1.00000
     22     -49.6705      1.00000
     23     -49.6575      1.00000
     24     -49.6573      1.00000
     25     -49.6501      1.00000
     26     -49.6492      1.00000
     27     -49.6443      1.00000
     28     -49.6426      1.00000
     29     -49.6359      1.00000
     30     -49.6359      1.00000
     31     -49.6281      1.00000
     32     -49.6268      1.00000
     33     -49.6266      1.00000
     34     -49.6264      1.00000
     35     -49.6260      1.00000
     36     -49.6244      1.00000
     37     -49.6238      1.00000
     38     -49.6237      1.00000
     39     -49.6234      1.00000
     40     -49.6232      1.00000
     41     -49.6231      1.00000
     42     -49.6206      1.00000
     43     -49.6185      1.00000
     44     -49.6176      1.00000
     45     -49.6156      1.00000
     46     -49.6154      1.00000
     47     -49.6152      1.00000
     48     -49.6145      1.00000
     49     -49.6133      1.00000
     50     -49.6095      1.00000
     51     -49.6089      1.00000
     52     -49.6087      1.00000
     53     -49.6053      1.00000
     54     -49.6042      1.00000
     55     -49.6041      1.00000
     56     -49.6029      1.00000
     57     -49.6017      1.00000
     58     -49.6015      1.00000
     59     -49.6013      1.00000
     60     -49.6007      1.00000
     61     -49.6002      1.00000
     62     -49.5986      1.00000
     63     -49.5984      1.00000
     64     -49.5984      1.00000
     65     -49.5982      1.00000
     66     -49.5982      1.00000
     67     -49.5969      1.00000
     68     -49.5968      1.00000
     69     -49.5965      1.00000
     70     -49.5940      1.00000
     71     -49.5933      1.00000
     72     -49.5931      1.00000
     73     -49.5911      1.00000
     74     -49.5878      1.00000
     75     -49.5860      1.00000
     76     -49.5849      1.00000
     77     -49.5845      1.00000
     78     -49.5842      1.00000
     79     -49.5841      1.00000
     80     -49.5839      1.00000
     81     -49.5832      1.00000
     82     -49.5828      1.00000
     83     -49.5820      1.00000
     84     -49.5818      1.00000
     85     -49.5812      1.00000
     86     -49.5807      1.00000
     87     -49.5801      1.00000
     88     -49.5796      1.00000
     89     -49.5796      1.00000
     90     -49.5788      1.00000
     91     -49.5786      1.00000
     92     -49.5782      1.00000
     93     -49.5781      1.00000
     94     -49.5775      1.00000
     95     -49.5766      1.00000
     96     -49.5763      1.00000
     97     -49.5761      1.00000
     98     -49.5759      1.00000
     99     -49.5730      1.00000
    100     -49.5728      1.00000
    101     -49.5715      1.00000
    102     -49.5713      1.00000
    103     -49.5708      1.00000
    104     -49.5694      1.00000
    105     -49.5687      1.00000
    106     -49.5684      1.00000
    107     -49.5676      1.00000
    108     -49.5676      1.00000
    109     -49.5675      1.00000
    110     -49.5671      1.00000
    111     -49.5669      1.00000
    112     -49.5660      1.00000
    113     -49.5655      1.00000
    114     -49.5648      1.00000
    115     -49.5642      1.00000
    116     -49.5639      1.00000
    117     -49.5638      1.00000
    118     -49.5628      1.00000
    119     -49.5626      1.00000
    120     -49.5625      1.00000
    121     -49.5570      1.00000
    122     -49.5558      1.00000
    123     -49.5550      1.00000
    124     -49.5547      1.00000
    125     -49.5545      1.00000
    126     -49.5535      1.00000
    127     -49.5533      1.00000
    128     -49.5528      1.00000
    129     -49.5522      1.00000
    130     -49.5521      1.00000
    131     -49.5513      1.00000
    132     -49.5508      1.00000
    133     -49.5505      1.00000
    134     -49.5501      1.00000
    135     -49.5487      1.00000
    136     -49.5486      1.00000
    137     -49.5485      1.00000
    138     -49.5482      1.00000
    139     -49.5475      1.00000
    140     -49.5474      1.00000
    141     -49.5443      1.00000
    142     -49.5439      1.00000
    143     -49.5436      1.00000
    144     -49.5426      1.00000
    145     -49.5421      1.00000
    146     -49.5411      1.00000
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   1564       4.5970      0.00000
   1565       4.6025      0.00000
   1566       4.6171      0.00000
   1567       4.6328      0.00000
   1568       4.6421      0.00000
   1569       4.6468      0.00000
   1570       4.6557      0.00000
   1571       4.6582      0.00000
   1572       4.6622      0.00000
   1573       4.6687      0.00000
   1574       4.6901      0.00000
   1575       4.6951      0.00000
   1576       4.6966      0.00000
   1577       4.7046      0.00000
   1578       4.7247      0.00000
   1579       4.7250      0.00000
   1580       4.7407      0.00000
   1581       4.7431      0.00000
   1582       4.7532      0.00000
   1583       4.7652      0.00000
   1584       4.7807      0.00000
   1585       4.8309      0.00000
   1586       4.8358      0.00000
   1587       4.8524      0.00000
   1588       4.8542      0.00000
   1589       4.8730      0.00000
   1590       4.8872      0.00000
   1591       4.9014      0.00000
   1592       4.9082      0.00000
   1593       4.9258      0.00000
   1594       4.9469      0.00000
   1595       4.9475      0.00000
   1596       4.9483      0.00000
   1597       4.9535      0.00000
   1598       4.9589      0.00000
   1599       4.9667      0.00000
   1600       4.9676      0.00000
   1601       4.9821      0.00000
   1602       5.2000      0.00000
   1603       5.2125      0.00000
   1604       5.2304      0.00000
   1605       5.2402      0.00000
   1606       5.2848      0.00000
   1607       5.2966      0.00000
   1608       5.3142      0.00000
   1609       5.5844      0.00000
   1610       5.6058      0.00000
   1611       5.6335      0.00000
   1612       5.8516      0.00000
   1613       5.8575      0.00000
   1614       5.8750      0.00000
   1615       5.8890      0.00000
   1616       5.9909      0.00000
   1617       6.0378      0.00000
   1618       6.0830      0.00000
   1619       6.1119      0.00000
   1620       6.1192      0.00000
   1621       6.1367      0.00000
   1622       6.1607      0.00000
   1623       6.1961      0.00000
   1624       6.2383      0.00000
   1625       6.2968      0.00000
   1626       6.3236      0.00000
   1627       6.3243      0.00000
   1628       6.3382      0.00000
   1629       6.3848      0.00000
   1630       6.5216      0.00000
   1631       6.5412      0.00000
   1632       6.5738      0.00000
   1633       6.5831      0.00000
   1634       6.5857      0.00000
   1635       6.6020      0.00000
   1636       6.6080      0.00000
   1637       6.6283      0.00000
   1638       6.6430      0.00000
   1639       6.6472      0.00000
   1640       6.6835      0.00000
   1641       6.7247      0.00000
   1642       6.7645      0.00000
   1643       6.7820      0.00000
   1644       6.8166      0.00000
   1645       6.8208      0.00000
   1646       6.8327      0.00000
   1647       6.8421      0.00000
   1648       6.8525      0.00000
   1649       6.8713      0.00000
   1650       6.8807      0.00000
   1651       6.8931      0.00000
   1652       6.9334      0.00000
   1653       6.9462      0.00000
   1654       6.9692      0.00000
   1655       6.9753      0.00000
   1656       6.9973      0.00000
   1657       6.9981      0.00000
   1658       7.0086      0.00000
   1659       7.0179      0.00000
   1660       7.0326      0.00000
   1661       7.0348      0.00000
   1662       7.0445      0.00000
   1663       7.0600      0.00000
   1664       7.0667      0.00000
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   1667       7.0837      0.00000
   1668       7.0880      0.00000
   1669       7.0909      0.00000
   1670       7.1067      0.00000
   1671       7.1134      0.00000
   1672       7.1219      0.00000
   1673       7.1265      0.00000
   1674       7.1334      0.00000
   1675       7.2188      0.00000
   1676       7.2424      0.00000
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   1685       7.3035      0.00000
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   1699       7.3927      0.00000
   1700       7.3966      0.00000
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   1711       7.6491      0.00000
   1712       7.6648      0.00000
   1713       7.6751      0.00000
   1714       7.6811      0.00000
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   1716       7.6963      0.00000
   1717       7.7031      0.00000
   1718       7.7098      0.00000
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   1720       7.7271      0.00000
   1721       7.7312      0.00000
   1722       7.7371      0.00000
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   1724       7.7729      0.00000
   1725       7.7804      0.00000
   1726       7.7826      0.00000
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   1728       7.7948      0.00000
   1729       7.8004      0.00000
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   1731       7.8132      0.00000
   1732       7.8203      0.00000
   1733       7.8275      0.00000
   1734       7.8317      0.00000
   1735       7.8367      0.00000
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   1737       7.8444      0.00000
   1738       7.8564      0.00000
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   1743       7.8940      0.00000
   1744       7.8962      0.00000
   1745       7.9018      0.00000
   1746       7.9097      0.00000
   1747       7.9135      0.00000
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   1750       7.9488      0.00000
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 k-point     4 :      -0.2500   -0.2500    0.2500
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     25     -49.6501      1.00000
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     27     -49.6443      1.00000
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     31     -49.6281      1.00000
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   1404       3.5711      0.00000
   1405       3.5723      0.00000
   1406       3.5773      0.00000
   1407       3.5817      0.00000
   1408       3.5938      0.00000
   1409       3.6001      0.00000
   1410       3.6166      0.00000
   1411       3.6435      0.00000
   1412       3.6450      0.00000
   1413       3.6619      0.00000
   1414       3.6658      0.00000
   1415       3.6660      0.00000
   1416       3.6780      0.00000
   1417       3.6816      0.00000
   1418       3.6941      0.00000
   1419       3.6942      0.00000
   1420       3.7134      0.00000
   1421       3.7152      0.00000
   1422       3.7199      0.00000
   1423       3.7317      0.00000
   1424       3.7332      0.00000
   1425       3.7428      0.00000
   1426       3.7505      0.00000
   1427       3.7571      0.00000
   1428       3.7614      0.00000
   1429       3.7713      0.00000
   1430       3.7739      0.00000
   1431       3.7815      0.00000
   1432       3.7866      0.00000
   1433       3.7928      0.00000
   1434       3.8035      0.00000
   1435       3.8046      0.00000
   1436       3.8092      0.00000
   1437       3.8150      0.00000
   1438       3.8205      0.00000
   1439       3.8290      0.00000
   1440       3.8368      0.00000
   1441       3.8452      0.00000
   1442       3.8518      0.00000
   1443       3.8569      0.00000
   1444       3.8570      0.00000
   1445       3.8686      0.00000
   1446       3.8770      0.00000
   1447       3.8851      0.00000
   1448       3.8966      0.00000
   1449       3.9024      0.00000
   1450       3.9056      0.00000
   1451       3.9131      0.00000
   1452       3.9394      0.00000
   1453       3.9602      0.00000
   1454       3.9729      0.00000
   1455       3.9853      0.00000
   1456       3.9859      0.00000
   1457       3.9908      0.00000
   1458       3.9991      0.00000
   1459       4.0032      0.00000
   1460       4.0070      0.00000
   1461       4.0097      0.00000
   1462       4.0155      0.00000
   1463       4.0232      0.00000
   1464       4.0285      0.00000
   1465       4.0340      0.00000
   1466       4.0390      0.00000
   1467       4.0505      0.00000
   1468       4.0569      0.00000
   1469       4.0712      0.00000
   1470       4.0781      0.00000
   1471       4.0822      0.00000
   1472       4.0833      0.00000
   1473       4.0903      0.00000
   1474       4.0906      0.00000
   1475       4.1007      0.00000
   1476       4.1041      0.00000
   1477       4.1101      0.00000
   1478       4.1117      0.00000
   1479       4.1185      0.00000
   1480       4.1211      0.00000
   1481       4.1261      0.00000
   1482       4.1269      0.00000
   1483       4.1296      0.00000
   1484       4.1362      0.00000
   1485       4.1374      0.00000
   1486       4.1411      0.00000
   1487       4.1418      0.00000
   1488       4.1460      0.00000
   1489       4.1505      0.00000
   1490       4.1546      0.00000
   1491       4.1549      0.00000
   1492       4.1564      0.00000
   1493       4.1609      0.00000
   1494       4.1655      0.00000
   1495       4.1664      0.00000
   1496       4.1702      0.00000
   1497       4.1729      0.00000
   1498       4.1755      0.00000
   1499       4.1771      0.00000
   1500       4.1808      0.00000
   1501       4.1883      0.00000
   1502       4.1922      0.00000
   1503       4.1956      0.00000
   1504       4.1980      0.00000
   1505       4.2013      0.00000
   1506       4.2109      0.00000
   1507       4.2120      0.00000
   1508       4.2182      0.00000
   1509       4.2191      0.00000
   1510       4.2223      0.00000
   1511       4.2288      0.00000
   1512       4.2325      0.00000
   1513       4.2390      0.00000
   1514       4.2444      0.00000
   1515       4.2479      0.00000
   1516       4.2517      0.00000
   1517       4.2556      0.00000
   1518       4.2624      0.00000
   1519       4.2647      0.00000
   1520       4.2720      0.00000
   1521       4.2730      0.00000
   1522       4.2828      0.00000
   1523       4.2903      0.00000
   1524       4.3016      0.00000
   1525       4.3047      0.00000
   1526       4.3146      0.00000
   1527       4.3231      0.00000
   1528       4.3262      0.00000
   1529       4.3284      0.00000
   1530       4.3368      0.00000
   1531       4.3467      0.00000
   1532       4.3562      0.00000
   1533       4.3568      0.00000
   1534       4.3688      0.00000
   1535       4.3771      0.00000
   1536       4.3893      0.00000
   1537       4.3914      0.00000
   1538       4.3981      0.00000
   1539       4.4023      0.00000
   1540       4.4059      0.00000
   1541       4.4074      0.00000
   1542       4.4147      0.00000
   1543       4.4156      0.00000
   1544       4.4179      0.00000
   1545       4.4198      0.00000
   1546       4.4274      0.00000
   1547       4.4364      0.00000
   1548       4.4367      0.00000
   1549       4.4377      0.00000
   1550       4.4455      0.00000
   1551       4.4471      0.00000
   1552       4.4659      0.00000
   1553       4.5153      0.00000
   1554       4.5271      0.00000
   1555       4.5325      0.00000
   1556       4.5438      0.00000
   1557       4.5454      0.00000
   1558       4.5551      0.00000
   1559       4.5667      0.00000
   1560       4.5719      0.00000
   1561       4.5730      0.00000
   1562       4.5825      0.00000
   1563       4.5939      0.00000
   1564       4.5989      0.00000
   1565       4.6137      0.00000
   1566       4.6158      0.00000
   1567       4.6208      0.00000
   1568       4.6368      0.00000
   1569       4.6443      0.00000
   1570       4.6549      0.00000
   1571       4.6657      0.00000
   1572       4.6688      0.00000
   1573       4.6853      0.00000
   1574       4.6939      0.00000
   1575       4.6967      0.00000
   1576       4.7026      0.00000
   1577       4.7244      0.00000
   1578       4.7255      0.00000
   1579       4.7261      0.00000
   1580       4.7389      0.00000
   1581       4.7441      0.00000
   1582       4.7478      0.00000
   1583       4.7502      0.00000
   1584       4.7687      0.00000
   1585       4.8267      0.00000
   1586       4.8284      0.00000
   1587       4.8522      0.00000
   1588       4.8614      0.00000
   1589       4.8685      0.00000
   1590       4.8880      0.00000
   1591       4.8885      0.00000
   1592       4.8912      0.00000
   1593       4.9065      0.00000
   1594       4.9408      0.00000
   1595       4.9462      0.00000
   1596       4.9543      0.00000
   1597       4.9545      0.00000
   1598       4.9600      0.00000
   1599       4.9682      0.00000
   1600       4.9711      0.00000
   1601       5.0154      0.00000
   1602       5.1979      0.00000
   1603       5.2181      0.00000
   1604       5.2266      0.00000
   1605       5.2400      0.00000
   1606       5.2862      0.00000
   1607       5.2918      0.00000
   1608       5.3189      0.00000
   1609       5.5922      0.00000
   1610       5.5965      0.00000
   1611       5.6394      0.00000
   1612       5.8385      0.00000
   1613       5.8543      0.00000
   1614       5.8808      0.00000
   1615       5.8859      0.00000
   1616       5.9949      0.00000
   1617       6.0374      0.00000
   1618       6.0695      0.00000
   1619       6.1087      0.00000
   1620       6.1240      0.00000
   1621       6.1377      0.00000
   1622       6.1506      0.00000
   1623       6.1915      0.00000
   1624       6.2382      0.00000
   1625       6.2825      0.00000
   1626       6.3345      0.00000
   1627       6.3392      0.00000
   1628       6.3410      0.00000
   1629       6.3896      0.00000
   1630       6.5132      0.00000
   1631       6.5378      0.00000
   1632       6.5782      0.00000
   1633       6.5797      0.00000
   1634       6.5922      0.00000
   1635       6.5944      0.00000
   1636       6.6009      0.00000
   1637       6.6140      0.00000
   1638       6.6362      0.00000
   1639       6.6448      0.00000
   1640       6.6781      0.00000
   1641       6.7408      0.00000
   1642       6.7470      0.00000
   1643       6.7902      0.00000
   1644       6.8161      0.00000
   1645       6.8197      0.00000
   1646       6.8285      0.00000
   1647       6.8477      0.00000
   1648       6.8592      0.00000
   1649       6.8676      0.00000
   1650       6.8819      0.00000
   1651       6.8998      0.00000
   1652       6.9258      0.00000
   1653       6.9629      0.00000
   1654       6.9759      0.00000
   1655       6.9765      0.00000
   1656       6.9871      0.00000
   1657       7.0022      0.00000
   1658       7.0089      0.00000
   1659       7.0160      0.00000
   1660       7.0239      0.00000
   1661       7.0385      0.00000
   1662       7.0399      0.00000
   1663       7.0502      0.00000
   1664       7.0549      0.00000
   1665       7.0723      0.00000
   1666       7.0739      0.00000
   1667       7.0825      0.00000
   1668       7.0934      0.00000
   1669       7.1013      0.00000
   1670       7.1031      0.00000
   1671       7.1079      0.00000
   1672       7.1204      0.00000
   1673       7.1270      0.00000
   1674       7.1314      0.00000
   1675       7.2236      0.00000
   1676       7.2386      0.00000
   1677       7.2519      0.00000
   1678       7.2533      0.00000
   1679       7.2678      0.00000
   1680       7.2762      0.00000
   1681       7.2774      0.00000
   1682       7.2814      0.00000
   1683       7.2893      0.00000
   1684       7.2945      0.00000
   1685       7.3017      0.00000
   1686       7.3094      0.00000
   1687       7.3147      0.00000
   1688       7.3255      0.00000
   1689       7.3257      0.00000
   1690       7.3383      0.00000
   1691       7.3433      0.00000
   1692       7.3576      0.00000
   1693       7.3607      0.00000
   1694       7.3736      0.00000
   1695       7.3760      0.00000
   1696       7.3814      0.00000
   1697       7.3860      0.00000
   1698       7.3895      0.00000
   1699       7.3959      0.00000
   1700       7.3989      0.00000
   1701       7.4077      0.00000
   1702       7.4109      0.00000
   1703       7.4138      0.00000
   1704       7.4239      0.00000
   1705       7.4392      0.00000
   1706       7.4422      0.00000
   1707       7.6030      0.00000
   1708       7.6074      0.00000
   1709       7.6259      0.00000
   1710       7.6378      0.00000
   1711       7.6505      0.00000
   1712       7.6660      0.00000
   1713       7.6771      0.00000
   1714       7.6855      0.00000
   1715       7.6924      0.00000
   1716       7.6981      0.00000
   1717       7.7044      0.00000
   1718       7.7110      0.00000
   1719       7.7182      0.00000
   1720       7.7218      0.00000
   1721       7.7355      0.00000
   1722       7.7401      0.00000
   1723       7.7486      0.00000
   1724       7.7713      0.00000
   1725       7.7750      0.00000
   1726       7.7792      0.00000
   1727       7.7969      0.00000
   1728       7.8008      0.00000
   1729       7.8065      0.00000
   1730       7.8115      0.00000
   1731       7.8128      0.00000
   1732       7.8175      0.00000
   1733       7.8208      0.00000
   1734       7.8273      0.00000
   1735       7.8382      0.00000
   1736       7.8430      0.00000
   1737       7.8459      0.00000
   1738       7.8546      0.00000
   1739       7.8603      0.00000
   1740       7.8694      0.00000
   1741       7.8735      0.00000
   1742       7.8755      0.00000
   1743       7.8900      0.00000
   1744       7.8965      0.00000
   1745       7.9017      0.00000
   1746       7.9063      0.00000
   1747       7.9130      0.00000
   1748       7.9221      0.00000
   1749       7.9260      0.00000
   1750       7.9464      0.00000
   1751       7.9561      0.00000
   1752       7.9652      0.00000
   1753       7.9911      0.00000
   1754       8.0184      0.00000
   1755       8.0860      0.00000
   1756       8.1295      0.00000
   1757       8.1507      0.00000
   1758       8.1565      0.00000
   1759       8.1712      0.00000
   1760       8.1749      0.00000
   1761       8.1921      0.00000
   1762       8.2082      0.00000
   1763       8.2188      0.00000
   1764       8.2264      0.00000
   1765       8.2385      0.00000
   1766       8.2521      0.00000
   1767       8.2593      0.00000
   1768       8.2732      0.00000
   1769       8.2794      0.00000
   1770       8.2860      0.00000
   1771       8.2940      0.00000
   1772       8.3042      0.00000
   1773       8.3115      0.00000
   1774       8.3247      0.00000
   1775       8.3288      0.00000
   1776       8.3370      0.00000
   1777       8.3504      0.00000
   1778       8.3567      0.00000
   1779       8.3632      0.00000
   1780       8.3698      0.00000
   1781       8.3764      0.00000
   1782       8.3885      0.00000
   1783       8.4022      0.00000
   1784       8.4069      0.00000
   1785       8.4100      0.00000
   1786       8.4176      0.00000
   1787       8.4272      0.00000
   1788       8.4344      0.00000
   1789       8.4392      0.00000
   1790       8.4467      0.00000
   1791       8.4562      0.00000
   1792       8.4604      0.00000
   1793       8.4668      0.00000
   1794       8.4736      0.00000
   1795       8.4801      0.00000
   1796       8.4821      0.00000
   1797       8.4951      0.00000
   1798       8.5007      0.00000
   1799       8.5106      0.00000
   1800       8.5174      0.00000
   1801       8.5227      0.00000
   1802       8.5263      0.00000
   1803       8.5322      0.00000
   1804       8.5464      0.00000
   1805       8.5604      0.00000
   1806       8.5616      0.00000
   1807       8.5726      0.00000
   1808       8.5853      0.00000
   1809       8.5910      0.00000
   1810       8.6028      0.00000
   1811       8.6095      0.00000
   1812       8.6220      0.00000
   1813       8.6348      0.00000
   1814       8.6390      0.00000
   1815       8.6538      0.00000
   1816       8.6640      0.00000
   1817       8.6745      0.00000
   1818       8.6800      0.00000
   1819       8.6951      0.00000
   1820       8.7045      0.00000
   1821       8.7127      0.00000
   1822       8.7247      0.00000
   1823       8.7389      0.00000
   1824       8.7434      0.00000
   1825       8.7563      0.00000
   1826       8.7619      0.00000
   1827       8.7668      0.00000
   1828       8.7740      0.00000
   1829       8.7870      0.00000
   1830       8.7941      0.00000
   1831       8.8025      0.00000
   1832       8.8167      0.00000
   1833       8.8328      0.00000
   1834       8.8380      0.00000
   1835       8.8578      0.00000
   1836       8.8772      0.00000
   1837       8.8789      0.00000
   1838       8.8926      0.00000
   1839       8.8957      0.00000
   1840       8.9067      0.00000
   1841       8.9108      0.00000
   1842       8.9257      0.00000
   1843       8.9302      0.00000
   1844       8.9438      0.00000
   1845       8.9493      0.00000
   1846       8.9590      0.00000
   1847       8.9666      0.00000
   1848       8.9854      0.00000
   1849       8.9956      0.00000
   1850       9.0033      0.00000
   1851       9.0140      0.00000
   1852       9.0258      0.00000
   1853       9.0348      0.00000
   1854       9.0454      0.00000
   1855       9.0481      0.00000
   1856       9.0639      0.00000
   1857       9.0726      0.00000
   1858       9.0736      0.00000
   1859       9.0836      0.00000
   1860       9.0973      0.00000
   1861       9.1056      0.00000
   1862       9.1186      0.00000
   1863       9.1277      0.00000
   1864       9.1326      0.00000
   1865       9.1406      0.00000
   1866       9.1546      0.00000
   1867       9.1590      0.00000
   1868       9.1623      0.00000
   1869       9.1731      0.00000
   1870       9.1779      0.00000
   1871       9.1902      0.00000
   1872       9.2006      0.00000
   1873       9.2075      0.00000
   1874       9.2111      0.00000
   1875       9.2258      0.00000
   1876       9.2348      0.00000
   1877       9.2496      0.00000
   1878       9.2594      0.00000
   1879       9.2647      0.00000
   1880       9.2851      0.00000
   1881       9.2874      0.00000
   1882       9.3033      0.00000
   1883       9.3078      0.00000
   1884       9.3241      0.00000
   1885       9.3342      0.00000
   1886       9.3427      0.00000
   1887       9.3597      0.00000
   1888       9.3760      0.00000
   1889       9.3830      0.00000
   1890       9.4018      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.771   0.013   0.010   6.329  -0.005  -0.004   0.001  -0.002
  0.013 -49.771   0.012  -0.005   6.329  -0.005  -0.007   0.018
  0.010   0.012 -49.772  -0.004  -0.005   6.329  -0.006   0.017
  6.329  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.329  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.329   0.001   0.001   4.601   0.000  -0.000
  0.001  -0.007  -0.006  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.556
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.766   0.013   0.010   6.327  -0.005  -0.004   0.001  -0.002
  0.013 -49.765   0.011  -0.005   6.327  -0.005  -0.008   0.020
  0.010   0.011 -49.766  -0.004  -0.005   6.327  -0.007   0.018
  6.327  -0.005  -0.004   4.604   0.001   0.001  -0.000   0.000
 -0.005   6.327  -0.005   0.001   4.605   0.001   0.000  -0.000
 -0.004  -0.005   6.327   0.001   0.001   4.605   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.952  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.005  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.005  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.062   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.010   0.009   0.804   0.012   0.010   0.014   0.003   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.003   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.056   6.281
    2        0.138   6.089   0.056   6.282
    3        0.137   6.088   0.056   6.281
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.056   6.283
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.056   6.284
    9        2.032   5.861   0.259   8.151
   10        2.032   5.860   0.259   8.152
   11        2.032   5.861   0.259   8.151
   12        2.032   5.860   0.259   8.152
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.033   5.862   0.269   8.165
   19        2.033   5.863   0.271   8.167
   20        2.034   5.862   0.269   8.165
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.265   8.159
   26        2.033   5.862   0.266   8.161
   27        2.033   5.861   0.265   8.159
   28        2.033   5.862   0.266   8.161
   29        2.033   5.862   0.269   8.165
   30        2.033   5.862   0.267   8.162
   31        2.033   5.862   0.269   8.164
   32        2.033   5.862   0.267   8.162
   33        2.035   5.867   0.278   8.179
   34        2.035   5.867   0.278   8.180
   35        2.035   5.867   0.278   8.179
   36        2.035   5.867   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.036   5.867   0.280   8.183
   39        2.035   5.867   0.280   8.182
   40        2.036   5.867   0.280   8.183
   41        2.038   5.868   0.296   8.202
   42        2.038   5.868   0.296   8.202
   43        2.038   5.868   0.296   8.202
   44        2.038   5.868   0.296   8.202
   45        2.037   5.868   0.297   8.203
   46        2.037   5.868   0.294   8.199
   47        2.037   5.868   0.297   8.203
   48        2.037   5.868   0.294   8.199
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.036   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.036   5.867   0.289   8.193
   57        2.036   5.867   0.288   8.192
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.288   8.192
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.292   8.197
   62        2.036   5.867   0.288   8.191
   63        2.037   5.868   0.292   8.198
   64        2.036   5.867   0.288   8.191
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.797  12.526
   67        0.328   6.403   5.796  12.527
   68        0.328   6.401   5.797  12.526
   69        0.328   6.402   5.796  12.525
   70        0.322   6.391   5.814  12.528
   71        0.328   6.402   5.796  12.525
   72        0.322   6.392   5.814  12.528
   73        0.329   6.404   5.795  12.528
   74        0.324   6.396   5.810  12.530
   75        0.329   6.404   5.795  12.528
   76        0.324   6.396   5.811  12.531
   77        0.329   6.404   5.795  12.528
   78        0.328   6.404   5.795  12.527
   79        0.329   6.404   5.795  12.528
   80        0.328   6.404   5.795  12.527
   81        0.325   6.398   5.816  12.539
   82        0.330   6.406   5.800  12.535
   83        0.326   6.398   5.816  12.539
   84        0.330   6.406   5.800  12.535
   85        0.330   6.406   5.800  12.536
   86        0.330   6.405   5.799  12.534
   87        0.330   6.406   5.800  12.536
   88        0.330   6.405   5.799  12.534
   89        0.319   6.387   5.814  12.520
   90        0.327   6.401   5.793  12.522
   91        0.319   6.387   5.814  12.520
   92        0.327   6.401   5.793  12.522
   93        0.327   6.401   5.793  12.520
   94        0.326   6.400   5.792  12.519
   95        0.327   6.401   5.793  12.520
   96        0.326   6.400   5.792  12.519
   97        0.325   6.396   5.793  12.514
   98        0.324   6.394   5.795  12.513
   99        0.325   6.396   5.793  12.514
  100        0.324   6.394   5.795  12.513
  101        0.323   6.393   5.796  12.513
  102        0.324   6.394   5.796  12.513
  103        0.323   6.393   5.796  12.512
  104        0.324   6.394   5.796  12.513
  105        0.328   6.403   5.801  12.531
  106        0.328   6.403   5.796  12.528
  107        0.328   6.403   5.801  12.531
  108        0.328   6.403   5.796  12.528
  109        0.327   6.402   5.802  12.532
  110        0.328   6.403   5.796  12.527
  111        0.327   6.402   5.802  12.532
  112        0.328   6.403   5.796  12.527
  113        0.323   6.391   5.788  12.501
  114        0.320   6.387   5.796  12.503
  115        0.323   6.391   5.788  12.501
  116        0.320   6.387   5.797  12.504
  117        0.323   6.390   5.787  12.500
  118        0.320   6.384   5.794  12.498
  119        0.323   6.390   5.787  12.500
  120        0.320   6.385   5.794  12.499
  121        0.323   6.391   5.789  12.503
  122        0.323   6.391   5.788  12.502
  123        0.323   6.391   5.789  12.503
  124        0.323   6.391   5.788  12.502
  125        0.317   6.380   5.802  12.499
  126        0.323   6.391   5.790  12.504
  127        0.317   6.380   5.803  12.499
  128        0.323   6.391   5.790  12.504
  129        0.353   0.446   0.000   0.798
  130        0.353   0.446   0.000   0.799
  131        0.353   0.445   0.000   0.798
  132        0.353   0.446   0.000   0.799
  133        0.353   0.446   0.000   0.799
  134        0.353   0.445   0.000   0.798
  135        0.353   0.446   0.000   0.799
  136        0.353   0.445   0.000   0.798
  137        0.350   0.439   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.439   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.350   0.438   0.000   0.788
  142        0.351   0.439   0.000   0.789
  143        0.350   0.438   0.000   0.788
  144        0.351   0.439   0.000   0.789
  145        0.352   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.352   0.445   0.000   0.797
  148        0.352   0.445   0.000   0.797
  149        0.352   0.445   0.000   0.797
  150        0.352   0.445   0.000   0.797
  151        0.353   0.445   0.000   0.798
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.446   0.000   0.799
  155        0.353   0.447   0.000   0.800
  156        0.353   0.446   0.000   0.799
  157        0.353   0.447   0.000   0.800
  158        0.353   0.446   0.000   0.799
  159        1.548   3.415   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.415   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.964
  164        1.548   3.419   0.000   4.967
  165        1.548   3.417   0.000   4.965
  166        1.548   3.419   0.000   4.967
  167        1.553   3.430   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.451   0.000   5.014
  180        1.563   3.454   0.000   5.017
  181        1.564   3.451   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.519   0.000   5.077
  184        1.558   3.521   0.000   5.078
  185        1.558   3.519   0.000   5.077
  186        1.558   3.520   0.000   5.078
  187        1.558   3.521   0.000   5.079
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.079
  190        1.558   3.521   0.000   5.079
  191        1.562   3.449   0.000   5.011
  192        1.562   3.447   0.000   5.009
  193        1.562   3.449   0.000   5.011
  194        1.562   3.447   0.000   5.009
  195        1.562   3.448   0.000   5.010
  196        1.562   3.447   0.000   5.009
  197        1.562   3.449   0.000   5.011
  198        1.562   3.447   0.000   5.009
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.515   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.515   0.000   5.071
  206        1.557   3.514   0.000   5.071
  207        1.559   3.518   0.000   5.077
  208        1.558   3.521   0.000   5.080
  209        1.559   3.519   0.000   5.077
  210        1.558   3.521   0.000   5.080
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.079
  215        1.570   3.472   0.000   5.042
  216        1.558   3.519   0.000   5.077
  217        1.570   3.472   0.000   5.042
  218        1.558   3.519   0.000   5.077
  219        1.558   3.521   0.000   5.078
  220        1.558   3.520   0.000   5.077
  221        1.558   3.521   0.000   5.078
  222        1.558   3.520   0.000   5.077
  223        1.556   3.515   0.000   5.071
  224        1.556   3.513   0.000   5.069
  225        1.556   3.515   0.000   5.071
  226        1.556   3.513   0.000   5.069
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.510   0.000   5.066
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.074
  232        1.557   3.517   0.000   5.073
  233        1.557   3.518   0.000   5.074
  234        1.557   3.517   0.000   5.073
  235        1.569   3.473   0.000   5.041
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.041
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.016
  240        1.564   3.453   0.000   5.016
  241        1.564   3.452   0.000   5.016
  242        1.564   3.453   0.000   5.016
  243        1.564   3.452   0.000   5.016
  244        1.564   3.454   0.000   5.018
  245        1.564   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.017
  247        1.558   3.523   0.000   5.081
  248        1.558   3.522   0.000   5.080
  249        1.558   3.523   0.000   5.081
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.521   0.000   5.079
  253        1.558   3.523   0.000   5.081
  254        1.558   3.521   0.000   5.079
  255        1.562   3.450   0.000   5.013
  256        1.562   3.450   0.000   5.012
  257        1.562   3.450   0.000   5.013
  258        1.562   3.450   0.000   5.012
  259        1.562   3.451   0.000   5.013
  260        1.562   3.450   0.000   5.012
  261        1.562   3.451   0.000   5.013
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.516   0.000   5.073
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.073
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.077
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.011
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.557   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.455   0.000   5.012
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.012
  287        1.562   3.441   0.000   5.004
  288        1.562   3.441   0.000   5.004
  289        1.562   3.441   0.000   5.004
  290        1.562   3.441   0.000   5.004
  291        1.562   3.438   0.000   5.001
  292        1.562   3.442   0.000   5.004
  293        1.562   3.438   0.000   5.001
  294        1.562   3.442   0.000   5.004
  295        1.557   3.511   0.000   5.068
  296        1.557   3.513   0.000   5.070
  297        1.557   3.511   0.000   5.069
  298        1.557   3.513   0.000   5.070
  299        1.558   3.512   0.000   5.070
  300        1.558   3.512   0.000   5.070
  301        1.558   3.512   0.000   5.070
  302        1.558   3.512   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.524   0.000   5.081
  308        1.557   3.521   0.000   5.078
  309        1.557   3.524   0.000   5.081
  310        1.557   3.521   0.000   5.078
  311        1.557   3.451   0.000   5.008
  312        1.557   3.452   0.000   5.009
  313        1.557   3.451   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.451   0.000   5.008
  316        1.557   3.451   0.000   5.007
  317        1.557   3.451   0.000   5.008
  318        1.557   3.451   0.000   5.008
  319        1.563   3.448   0.000   5.010
  320        1.563   3.443   0.000   5.006
  321        1.563   3.448   0.000   5.010
  322        1.563   3.443   0.000   5.006
  323        1.563   3.443   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.513   0.000   5.070
  328        1.558   3.512   0.000   5.069
  329        1.558   3.513   0.000   5.070
  330        1.558   3.512   0.000   5.069
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.070
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.070
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.046
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.509   0.000   5.061
  345        1.552   3.510   0.000   5.062
  346        1.552   3.509   0.000   5.062
  347        1.552   3.510   0.000   5.062
  348        1.552   3.510   0.000   5.062
  349        1.552   3.510   0.000   5.062
  350        1.552   3.510   0.000   5.062
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.064
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.070
  360        1.558   3.511   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.511   0.000   5.069
  363        1.570   3.467   0.000   5.037
  364        1.558   3.511   0.000   5.069
  365        1.570   3.468   0.000   5.038
  366        1.558   3.511   0.000   5.069
  367        2.260   6.286   1.996  10.542
  368        2.260   6.286   1.996  10.543
--------------------------------------------------
tot        475.0931537.661 391.0492403.803
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.023
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.023
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.826   3.921
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.826   3.921
   69        0.018   0.078   3.829   3.924
   70        0.019   0.074   3.777   3.870
   71        0.018   0.078   3.829   3.924
   72        0.019   0.074   3.777   3.871
   73        0.017   0.078   3.833   3.928
   74        0.019   0.075   3.790   3.884
   75        0.017   0.078   3.833   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.782   3.876
   82        0.017   0.077   3.827   3.921
   83        0.018   0.075   3.782   3.876
   84        0.017   0.077   3.826   3.921
   85        0.017   0.077   3.826   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.774   3.864
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.864
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.834   3.927
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.834   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.835   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.829   3.924
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.828   3.926
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.849   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.849   3.953
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.935
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.848   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.848   3.952
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.345   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.345   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.180   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.180   0.000   0.188
  187        0.008   0.179   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.342
  193        0.013   0.329   0.000   0.342
  194        0.013   0.330   0.000   0.342
  195        0.013   0.330   0.000   0.343
  196        0.013   0.330   0.000   0.343
  197        0.013   0.330   0.000   0.343
  198        0.013   0.330   0.000   0.343
  199        0.008   0.178   0.000   0.186
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.187
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.187
  206        0.007   0.183   0.000   0.190
  207        0.007   0.192   0.000   0.199
  208        0.008   0.181   0.000   0.189
  209        0.007   0.192   0.000   0.199
  210        0.008   0.181   0.000   0.189
  211        0.008   0.183   0.000   0.190
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.190
  214        0.008   0.183   0.000   0.191
  215        0.007   0.108   0.000   0.114
  216        0.008   0.178   0.000   0.186
  217        0.007   0.107   0.000   0.114
  218        0.008   0.178   0.000   0.186
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.171   0.000   0.178
  228        0.007   0.165   0.000   0.172
  229        0.007   0.171   0.000   0.178
  230        0.007   0.165   0.000   0.172
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.181
  235        0.006   0.110   0.000   0.117
  236        0.007   0.174   0.000   0.182
  237        0.006   0.110   0.000   0.117
  238        0.007   0.174   0.000   0.182
  239        0.014   0.342   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.343   0.000   0.357
  245        0.013   0.337   0.000   0.350
  246        0.014   0.343   0.000   0.357
  247        0.008   0.176   0.000   0.183
  248        0.008   0.182   0.000   0.189
  249        0.008   0.176   0.000   0.183
  250        0.008   0.182   0.000   0.189
  251        0.007   0.180   0.000   0.188
  252        0.008   0.183   0.000   0.190
  253        0.007   0.180   0.000   0.188
  254        0.008   0.183   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.345
  257        0.013   0.331   0.000   0.344
  258        0.013   0.331   0.000   0.345
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.172   0.000   0.180
  264        0.007   0.175   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.175   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.180
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.180
  275        0.008   0.174   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.174   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.321   0.000   0.334
  280        0.013   0.320   0.000   0.333
  281        0.013   0.321   0.000   0.335
  282        0.013   0.320   0.000   0.333
  283        0.013   0.319   0.000   0.331
  284        0.013   0.318   0.000   0.331
  285        0.013   0.319   0.000   0.331
  286        0.013   0.318   0.000   0.331
  287        0.013   0.338   0.000   0.351
  288        0.013   0.338   0.000   0.351
  289        0.013   0.338   0.000   0.351
  290        0.013   0.338   0.000   0.351
  291        0.012   0.328   0.000   0.340
  292        0.013   0.337   0.000   0.350
  293        0.012   0.327   0.000   0.339
  294        0.013   0.337   0.000   0.350
  295        0.007   0.180   0.000   0.187
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.187
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.182
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.182
  307        0.007   0.169   0.000   0.176
  308        0.007   0.174   0.000   0.182
  309        0.007   0.169   0.000   0.176
  310        0.007   0.174   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.329
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.329
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.354
  321        0.013   0.330   0.000   0.343
  322        0.013   0.340   0.000   0.354
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.355
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.355
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.008   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.114
  336        0.007   0.172   0.000   0.180
  337        0.006   0.107   0.000   0.114
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.168
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.168
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.182
  352        0.007   0.185   0.000   0.192
  353        0.007   0.175   0.000   0.182
  354        0.007   0.185   0.000   0.192
  355        0.007   0.177   0.000   0.184
  356        0.007   0.178   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.178   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.008   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.008   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.120
  364        0.007   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.120
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.107   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.877 246.082 298.345
 
    FORLOC:  cpu time    0.5079: real time    0.5082
    FORNL :  cpu time  993.5120: real time  993.5572
    STRESS:  cpu time  865.6194: real time  866.1281
    FORCOR:  cpu time    1.4628: real time    1.4691
    OFIELD:  cpu time    0.0070: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9064.14209  9064.14209  9064.14209
  Ewald  -56759.94964-56987.88799-56936.39471  -595.03986  -815.60654  -732.88053
  Hartree 41242.30587 41103.24429 40934.68761  -346.34488  -607.02741  -511.22419
  E(xc)  -15306.61349-15307.61972-15305.80770    -0.87459    -0.84027    -0.88828
  Local  -26580.70102-26207.44472-26092.81971   934.13737  1421.08065  1241.35709
  n-local -8762.52709 -8766.64018 -8762.27347     0.18830     2.72801     0.28577
  augment 12432.13161 12425.83354 12431.95647     0.60558    -1.42442    -1.66933
  Kinetic 44671.14838 44676.30855 44666.42206     7.51585     1.09751     5.09214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06329    -0.06414    -0.08736     0.18776     0.00752     0.07267
  in kB      -0.01738    -0.01762    -0.02399     0.05157     0.00207     0.01996
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5833.05
      direct lattice vectors                 reciprocal lattice vectors
    18.011726249 -0.071533814 -0.101808877     0.055522063  0.000224308  0.000315856
    -0.071826354 17.949909482 -0.121438327     0.000223397  0.055714028  0.000376392
    -0.102155113 -0.121487749 18.043417471     0.000314783  0.000376240  0.055426189

  length of vectors
    18.012156023 17.950463969 18.044115633     0.055523415  0.055715747  0.055428360


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.155E+03 0.571E+02 0.112E+03   -.153E+03 -.572E+02 -.110E+03   -.158E+01 0.129E+00 -.173E+01
   0.158E+03 0.546E+02 0.968E+02   -.156E+03 -.548E+02 -.951E+02   -.175E+01 0.217E+00 -.168E+01
   0.155E+03 0.570E+02 0.112E+03   -.153E+03 -.572E+02 -.110E+03   -.157E+01 0.125E+00 -.173E+01
   0.158E+03 0.545E+02 0.967E+02   -.156E+03 -.547E+02 -.951E+02   -.175E+01 0.214E+00 -.168E+01
   0.139E+03 0.553E+02 0.127E+03   -.137E+03 -.556E+02 -.125E+03   -.165E+01 0.361E+00 -.185E+01
   0.138E+03 0.621E+02 0.739E+02   -.136E+03 -.622E+02 -.719E+02   -.196E+01 0.265E-01 -.195E+01
   0.139E+03 0.549E+02 0.127E+03   -.137E+03 -.552E+02 -.125E+03   -.165E+01 0.361E+00 -.185E+01
   0.138E+03 0.619E+02 0.736E+02   -.136E+03 -.620E+02 -.716E+02   -.195E+01 0.299E-01 -.195E+01
   -.833E+02 -.653E+02 0.154E+03   0.821E+02 0.637E+02 -.152E+03   0.117E+01 0.154E+01 -.222E+01
   -.804E+02 -.729E+02 0.907E+02   0.791E+02 0.713E+02 -.884E+02   0.137E+01 0.160E+01 -.230E+01
   -.836E+02 -.656E+02 0.154E+03   0.824E+02 0.640E+02 -.152E+03   0.117E+01 0.153E+01 -.222E+01
   -.806E+02 -.733E+02 0.908E+02   0.792E+02 0.717E+02 -.885E+02   0.137E+01 0.160E+01 -.230E+01
   -.926E+02 -.670E+02 0.137E+03   0.914E+02 0.653E+02 -.135E+03   0.118E+01 0.166E+01 -.228E+01
   -.929E+02 -.659E+02 0.119E+03   0.916E+02 0.643E+02 -.117E+03   0.128E+01 0.158E+01 -.220E+01
   -.923E+02 -.672E+02 0.137E+03   0.911E+02 0.655E+02 -.135E+03   0.119E+01 0.166E+01 -.228E+01
   -.928E+02 -.661E+02 0.119E+03   0.915E+02 0.646E+02 -.117E+03   0.128E+01 0.158E+01 -.220E+01
   -.108E+03 0.161E+03 -.948E+02   0.106E+03 -.160E+03 0.944E+02   0.210E+01 -.169E+01 0.417E+00
   -.131E+03 0.123E+03 -.669E+02   0.129E+03 -.120E+03 0.663E+02   0.209E+01 -.209E+01 0.647E+00
   -.107E+03 0.161E+03 -.949E+02   0.105E+03 -.159E+03 0.945E+02   0.210E+01 -.170E+01 0.415E+00
   -.130E+03 0.122E+03 -.669E+02   0.128E+03 -.120E+03 0.662E+02   0.210E+01 -.210E+01 0.647E+00
   -.139E+03 0.126E+03 -.805E+02   0.137E+03 -.124E+03 0.797E+02   0.203E+01 -.222E+01 0.763E+00
   -.133E+03 0.125E+03 -.739E+02   0.131E+03 -.123E+03 0.732E+02   0.210E+01 -.213E+01 0.736E+00
   -.139E+03 0.126E+03 -.804E+02   0.137E+03 -.124E+03 0.797E+02   0.203E+01 -.222E+01 0.763E+00
   -.133E+03 0.124E+03 -.738E+02   0.131E+03 -.122E+03 0.730E+02   0.210E+01 -.214E+01 0.733E+00
   0.167E+03 -.473E+02 -.139E+03   -.166E+03 0.459E+02 0.136E+03   -.140E+01 0.140E+01 0.210E+01
   0.161E+03 -.439E+02 -.131E+03   -.159E+03 0.426E+02 0.129E+03   -.164E+01 0.127E+01 0.204E+01
   0.167E+03 -.475E+02 -.139E+03   -.166E+03 0.461E+02 0.137E+03   -.140E+01 0.140E+01 0.210E+01
   0.161E+03 -.440E+02 -.131E+03   -.159E+03 0.427E+02 0.129E+03   -.164E+01 0.126E+01 0.204E+01
   0.120E+03 -.679E+02 -.157E+03   -.119E+03 0.670E+02 0.155E+03   -.150E+01 0.917E+00 0.190E+01
   0.149E+03 -.422E+02 -.125E+03   -.148E+03 0.409E+02 0.123E+03   -.162E+01 0.130E+01 0.203E+01
   0.120E+03 -.685E+02 -.157E+03   -.119E+03 0.676E+02 0.155E+03   -.151E+01 0.907E+00 0.191E+01
   0.149E+03 -.426E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.163E+01 0.130E+01 0.203E+01
   0.115E+03 0.796E+02 0.107E+03   -.114E+03 -.786E+02 -.107E+03   -.106E+01 -.990E+00 -.791E+00
   0.673E+02 0.931E+02 0.835E+02   -.658E+02 -.919E+02 -.825E+02   -.150E+01 -.118E+01 -.951E+00
   0.115E+03 0.789E+02 0.107E+03   -.114E+03 -.779E+02 -.106E+03   -.105E+01 -.985E+00 -.789E+00
   0.672E+02 0.927E+02 0.833E+02   -.657E+02 -.916E+02 -.824E+02   -.150E+01 -.118E+01 -.950E+00
   0.396E+02 0.911E+02 0.930E+02   -.380E+02 -.899E+02 -.920E+02   -.167E+01 -.121E+01 -.991E+00
   0.532E+02 0.928E+02 0.847E+02   -.517E+02 -.916E+02 -.837E+02   -.148E+01 -.116E+01 -.100E+01
   0.398E+02 0.905E+02 0.930E+02   -.381E+02 -.893E+02 -.920E+02   -.167E+01 -.121E+01 -.990E+00
   0.533E+02 0.923E+02 0.847E+02   -.518E+02 -.911E+02 -.837E+02   -.148E+01 -.116E+01 -.100E+01
   -.602E+02 -.178E+03 0.125E+03   0.593E+02 0.176E+03 -.123E+03   0.856E+00 0.181E+01 -.187E+01
   -.745E+02 -.182E+03 0.116E+03   0.738E+02 0.181E+03 -.114E+03   0.668E+00 0.177E+01 -.178E+01
   -.601E+02 -.179E+03 0.125E+03   0.593E+02 0.177E+03 -.124E+03   0.855E+00 0.181E+01 -.187E+01
   -.745E+02 -.183E+03 0.116E+03   0.739E+02 0.181E+03 -.114E+03   0.668E+00 0.177E+01 -.178E+01
   -.149E+03 -.163E+03 0.143E+03   0.148E+03 0.161E+03 -.142E+03   0.321E+00 0.160E+01 -.169E+01
   -.913E+02 -.183E+03 0.116E+03   0.906E+02 0.182E+03 -.114E+03   0.682E+00 0.181E+01 -.181E+01
   -.149E+03 -.164E+03 0.144E+03   0.148E+03 0.162E+03 -.142E+03   0.321E+00 0.160E+01 -.169E+01
   -.914E+02 -.184E+03 0.116E+03   0.907E+02 0.182E+03 -.114E+03   0.682E+00 0.182E+01 -.181E+01
   -.854E+02 0.137E+03 -.640E+02   0.839E+02 -.135E+03 0.635E+02   0.146E+01 -.221E+01 0.573E+00
   -.923E+02 0.139E+03 -.950E+02   0.909E+02 -.136E+03 0.945E+02   0.142E+01 -.223E+01 0.540E+00
   -.855E+02 0.137E+03 -.640E+02   0.841E+02 -.134E+03 0.634E+02   0.146E+01 -.221E+01 0.575E+00
   -.923E+02 0.138E+03 -.950E+02   0.908E+02 -.136E+03 0.945E+02   0.142E+01 -.223E+01 0.540E+00
   -.130E+03 0.138E+03 -.543E+02   0.129E+03 -.136E+03 0.537E+02   0.129E+01 -.238E+01 0.597E+00
   -.118E+03 0.138E+03 -.105E+03   0.117E+03 -.136E+03 0.105E+03   0.125E+01 -.209E+01 0.637E+00
   -.130E+03 0.137E+03 -.543E+02   0.129E+03 -.135E+03 0.537E+02   0.129E+01 -.238E+01 0.595E+00
   -.118E+03 0.138E+03 -.105E+03   0.117E+03 -.136E+03 0.105E+03   0.125E+01 -.210E+01 0.634E+00
   0.768E+02 -.126E+03 -.116E+03   -.756E+02 0.125E+03 0.113E+03   -.120E+01 0.823E+00 0.214E+01
   0.625E+02 -.126E+03 -.166E+03   -.613E+02 0.125E+03 0.164E+03   -.123E+01 0.540E+00 0.217E+01
   0.771E+02 -.127E+03 -.115E+03   -.759E+02 0.126E+03 0.113E+03   -.120E+01 0.830E+00 0.215E+01
   0.625E+02 -.126E+03 -.166E+03   -.613E+02 0.126E+03 0.164E+03   -.122E+01 0.542E+00 0.218E+01
   0.351E+02 -.127E+03 -.129E+03   -.338E+02 0.126E+03 0.127E+03   -.136E+01 0.695E+00 0.209E+01
   0.411E+02 -.130E+03 -.156E+03   -.398E+02 0.129E+03 0.154E+03   -.135E+01 0.748E+00 0.209E+01
   0.350E+02 -.128E+03 -.129E+03   -.336E+02 0.127E+03 0.127E+03   -.136E+01 0.695E+00 0.209E+01
   0.411E+02 -.131E+03 -.156E+03   -.397E+02 0.130E+03 0.154E+03   -.135E+01 0.751E+00 0.209E+01
   0.135E+03 -.897E+02 0.212E+01   -.134E+03 0.904E+02 -.335E+01   -.910E+00 -.687E+00 0.122E+01
   0.153E+03 -.887E+02 -.248E+02   -.152E+03 0.893E+02 0.235E+02   -.922E+00 -.645E+00 0.129E+01
   0.135E+03 -.901E+02 0.207E+01   -.134E+03 0.908E+02 -.329E+01   -.909E+00 -.683E+00 0.122E+01
   0.153E+03 -.894E+02 -.247E+02   -.152E+03 0.900E+02 0.235E+02   -.925E+00 -.641E+00 0.128E+01
   0.112E+03 -.902E+02 0.113E+02   -.110E+03 0.909E+02 -.126E+02   -.112E+01 -.672E+00 0.131E+01
   0.298E+02 -.101E+03 -.104E+03   -.272E+02 0.101E+03 0.105E+03   -.262E+01 0.549E+00 -.193E+00
   0.112E+03 -.913E+02 0.113E+02   -.111E+03 0.919E+02 -.126E+02   -.111E+01 -.674E+00 0.131E+01
   0.295E+02 -.102E+03 -.105E+03   -.270E+02 0.102E+03 0.105E+03   -.261E+01 0.540E+00 -.189E+00
   -.820E+02 -.880E+02 0.108E+02   0.822E+02 0.891E+02 -.115E+02   -.231E+00 -.105E+01 0.682E+00
   -.737E+01 -.825E+02 -.104E+03   0.620E+01 0.844E+02 0.106E+03   0.118E+01 -.197E+01 -.127E+01
   -.820E+02 -.888E+02 0.109E+02   0.822E+02 0.899E+02 -.116E+02   -.228E+00 -.105E+01 0.679E+00
   -.750E+01 -.835E+02 -.104E+03   0.632E+01 0.855E+02 0.106E+03   0.118E+01 -.196E+01 -.127E+01
   -.975E+02 -.892E+02 -.332E+01   0.978E+02 0.903E+02 0.266E+01   -.329E+00 -.110E+01 0.661E+00
   -.113E+03 -.864E+02 -.275E+02   0.114E+03 0.876E+02 0.269E+02   -.352E+00 -.123E+01 0.679E+00
   -.976E+02 -.898E+02 -.334E+01   0.979E+02 0.909E+02 0.269E+01   -.330E+00 -.110E+01 0.662E+00
   -.113E+03 -.871E+02 -.276E+02   0.114E+03 0.884E+02 0.269E+02   -.357E+00 -.124E+01 0.681E+00
   0.749E+02 -.209E+02 0.924E+02   -.768E+02 0.204E+02 -.941E+02   0.188E+01 0.481E+00 0.173E+01
   0.810E+02 -.817E+02 -.250E+02   -.821E+02 0.824E+02 0.251E+02   0.114E+01 -.791E+00 -.121E+00
   0.750E+02 -.221E+02 0.925E+02   -.769E+02 0.216E+02 -.943E+02   0.189E+01 0.484E+00 0.173E+01
   0.810E+02 -.822E+02 -.250E+02   -.822E+02 0.830E+02 0.252E+02   0.115E+01 -.794E+00 -.120E+00
   0.902E+02 -.830E+02 0.935E+01   -.914E+02 0.838E+02 -.924E+01   0.123E+01 -.899E+00 -.111E+00
   0.880E+02 -.831E+02 -.706E+01   -.892E+02 0.839E+02 0.718E+01   0.123E+01 -.886E+00 -.134E+00
   0.900E+02 -.833E+02 0.937E+01   -.912E+02 0.842E+02 -.926E+01   0.123E+01 -.898E+00 -.109E+00
   0.879E+02 -.833E+02 -.715E+01   -.892E+02 0.842E+02 0.727E+01   0.123E+01 -.888E+00 -.135E+00
   0.949E+02 0.529E+02 0.974E+02   -.946E+02 -.512E+02 -.981E+02   -.341E+00 -.173E+01 0.656E+00
   0.818E+02 0.109E+03 -.310E+02   -.827E+02 -.109E+03 0.318E+02   0.965E+00 -.221E+00 -.770E+00
   0.949E+02 0.518E+02 0.973E+02   -.945E+02 -.501E+02 -.980E+02   -.352E+00 -.173E+01 0.663E+00
   0.817E+02 0.108E+03 -.310E+02   -.827E+02 -.108E+03 0.317E+02   0.961E+00 -.225E+00 -.773E+00
   0.905E+02 0.109E+03 0.211E+01   -.915E+02 -.109E+03 -.149E+01   0.946E+00 -.314E-01 -.596E+00
   0.888E+02 0.110E+03 -.151E+02   -.897E+02 -.110E+03 0.158E+02   0.935E+00 -.672E-01 -.666E+00
   0.907E+02 0.109E+03 0.205E+01   -.916E+02 -.109E+03 -.143E+01   0.948E+00 -.311E-01 -.596E+00
   0.889E+02 0.110E+03 -.151E+02   -.898E+02 -.109E+03 0.157E+02   0.935E+00 -.666E-01 -.668E+00
   -.688E+02 0.913E+02 0.365E+02   0.695E+02 -.926E+02 -.358E+02   -.700E+00 0.132E+01 -.654E+00
   -.695E+02 0.946E+02 -.599E+01   0.702E+02 -.958E+02 0.703E+01   -.723E+00 0.119E+01 -.106E+01
   -.692E+02 0.915E+02 0.365E+02   0.699E+02 -.928E+02 -.358E+02   -.700E+00 0.132E+01 -.653E+00
   -.697E+02 0.944E+02 -.561E+01   0.704E+02 -.956E+02 0.665E+01   -.725E+00 0.119E+01 -.106E+01
   -.109E+03 0.882E+02 0.358E+02   0.110E+03 -.895E+02 -.350E+02   -.101E+01 0.129E+01 -.735E+00
   -.114E+03 0.884E+02 -.906E+01   0.115E+03 -.897E+02 0.101E+02   -.884E+00 0.138E+01 -.106E+01
   -.109E+03 0.882E+02 0.358E+02   0.110E+03 -.895E+02 -.350E+02   -.100E+01 0.129E+01 -.737E+00
   -.114E+03 0.884E+02 -.875E+01   0.115E+03 -.897E+02 0.980E+01   -.883E+00 0.136E+01 -.106E+01
   -.536E+02 0.725E+02 0.133E+02   0.544E+02 -.731E+02 -.132E+02   -.829E+00 0.667E+00 -.488E-01
   -.909E+02 0.816E+02 0.149E+02   0.918E+02 -.825E+02 -.149E+02   -.869E+00 0.892E+00 -.461E-01
   -.539E+02 0.724E+02 0.129E+02   0.547E+02 -.731E+02 -.128E+02   -.832E+00 0.666E+00 -.455E-01
   -.911E+02 0.817E+02 0.149E+02   0.920E+02 -.826E+02 -.149E+02   -.870E+00 0.892E+00 -.426E-01
   -.152E+03 0.890E+02 0.178E+02   0.153E+03 -.897E+02 -.178E+02   -.890E+00 0.629E+00 -.451E-01
   -.116E+03 0.832E+02 0.156E+02   0.117E+03 -.841E+02 -.155E+02   -.955E+00 0.863E+00 -.935E-01
   -.151E+03 0.889E+02 0.179E+02   0.152E+03 -.895E+02 -.178E+02   -.889E+00 0.623E+00 -.473E-01
   -.116E+03 0.832E+02 0.152E+02   0.116E+03 -.840E+02 -.151E+02   -.955E+00 0.861E+00 -.884E-01
   -.201E+02 -.147E+02 0.111E+02   0.203E+02 0.157E+02 -.117E+02   -.140E+00 -.959E+00 0.644E+00
   0.819E+01 -.943E+01 -.297E+02   -.838E+01 0.102E+02 0.291E+02   0.201E+00 -.734E+00 0.638E+00
   -.199E+02 -.152E+02 0.111E+02   0.201E+02 0.161E+02 -.117E+02   -.138E+00 -.955E+00 0.640E+00
   0.838E+01 -.985E+01 -.297E+02   -.857E+01 0.106E+02 0.291E+02   0.200E+00 -.734E+00 0.639E+00
   -.483E+02 -.137E+02 0.682E+01   0.485E+02 0.147E+02 -.731E+01   -.232E+00 -.986E+00 0.508E+00
   -.720E+02 -.623E+01 -.276E+02   0.726E+02 0.691E+01 0.273E+02   -.651E+00 -.668E+00 0.343E+00
   -.485E+02 -.143E+02 0.684E+01   0.487E+02 0.152E+02 -.735E+01   -.230E+00 -.990E+00 0.511E+00
   -.723E+02 -.682E+01 -.278E+02   0.729E+02 0.749E+01 0.275E+02   -.653E+00 -.667E+00 0.346E+00
   0.653E+02 0.247E+02 0.819E+01   -.644E+02 -.253E+02 -.790E+01   -.940E+00 0.604E+00 -.277E+00
   0.513E+02 0.230E+02 -.156E+02   -.504E+02 -.236E+02 0.158E+02   -.958E+00 0.646E+00 -.259E+00
   0.652E+02 0.247E+02 0.840E+01   -.642E+02 -.253E+02 -.811E+01   -.939E+00 0.603E+00 -.279E+00
   0.513E+02 0.231E+02 -.157E+02   -.503E+02 -.237E+02 0.160E+02   -.960E+00 0.645E+00 -.257E+00
   -.255E+01 0.234E+02 0.283E+02   0.425E+01 -.240E+02 -.282E+02   -.170E+01 0.622E+00 -.127E+00
   0.331E+02 0.209E+02 -.256E+02   -.319E+02 -.216E+02 0.258E+02   -.123E+01 0.681E+00 -.194E+00
   -.299E+01 0.234E+02 0.285E+02   0.468E+01 -.240E+02 -.284E+02   -.170E+01 0.629E+00 -.130E+00
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 -----------------------------------------------------------------------------------------------
   0.478E+02 0.331E+02 0.363E+02   0.888E-12 -.298E-12 0.878E-12   -.477E+02 -.331E+02 -.362E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34426      1.40993      1.36328         0.003869      0.000124      0.002293
      1.28448      1.34442     10.38928        -0.006881     -0.000864      0.001054
      1.30810     10.38464      1.30252         0.007062     -0.000483      0.004113
      1.24853     10.31918     10.32843        -0.001666     -0.000209      0.000244
     10.35218      1.36300      1.29182         0.001716      0.002886      0.005452
     10.29213      1.31378     10.34673         0.004860      0.002292     -0.003952
     10.31615     10.33734      1.23116         0.000781      0.000795      0.003958
     10.25625     10.28844     10.28574        -0.003034      0.000774     -0.006467
      7.64813      7.68504      1.25983        -0.003963     -0.002943      0.005906
      7.60722      7.61106     10.33239        -0.004495     -0.001315     -0.008129
      7.61179     16.65913      1.19903        -0.003027     -0.003465      0.003884
      7.57112     16.58521     10.27171        -0.002576     -0.008137     -0.006046
     16.66146      7.64261      1.23445         0.000171     -0.004889     -0.003779
     16.62967      7.57800     10.26603        -0.004890     -0.002544     -0.001878
     16.62603     16.61691      1.17381        -0.002879     -0.004891     -0.005440
     16.59398     16.55242     10.20531        -0.008593     -0.002215     -0.001517
      7.69386      1.21511      7.60963         0.007209     -0.020028     -0.003126
      7.68478      1.24383     16.61435         0.005902      0.000854     -0.008931
      7.65813     10.18936      7.54867        -0.000588     -0.018124     -0.000868
      7.64925     10.21821     16.55360         0.001763      0.000357     -0.007434
     16.74248      1.26413      7.54549        -0.003279     -0.003591     -0.001276
     16.69746      1.20779     16.56918        -0.003452      0.001932     -0.005483
     16.70617     10.23858      7.48476         0.003666     -0.004023     -0.002916
     16.66136     10.18231     16.50838        -0.000710      0.002264     -0.005681
      1.36604      7.61163      7.73309         0.005781     -0.003808      0.002294
      1.30779      7.55120     16.75402         0.004973     -0.005097      0.001467
      1.32999     16.58603      7.67218         0.003396     -0.010691      0.004889
      1.27196     16.52589     16.69323         0.002518     -0.008749      0.001681
     10.40829      7.66723      7.69703         0.001145      0.004943      0.009482
     10.32091      7.51553     16.69845        -0.000693     -0.006734     -0.000003
     10.37216     16.64080      7.63619         0.004463      0.010365      0.013502
     10.28496     16.48992     16.63755         0.000848     -0.006442     -0.003021
      5.67153      5.82819      5.81260        -0.022055      0.011893      0.003532
      5.71893      5.71834     14.84175         0.005052      0.005660      0.001165
      5.63548     14.80300      5.75209        -0.021646     -0.000058      0.007351
      5.68300     14.69327     14.78084         0.005963      0.000638      0.001168
     14.79368      5.74053      5.76333        -0.005884     -0.001009      0.009408
     14.73477      5.68426     14.78875         0.001064      0.002392     -0.001247
     14.75789     14.71499      5.70266        -0.005357     -0.000158      0.008582
     14.69898     14.65893     14.72789        -0.000290      0.002338     -0.001482
      3.03469      3.15073      5.79103         0.003166     -0.003726      0.002963
      2.98981      3.08696     14.81713        -0.006316      0.002098      0.000106
      2.99873     12.12556      5.73047         0.006177     -0.011113      0.007359
      2.95378     12.06184     14.75623        -0.005108     -0.002363     -0.000066
     12.14609      3.06598      5.73453         0.010172     -0.003204      0.013547
     12.00430      3.05172     14.76985        -0.004455      0.000725     -0.003980
     12.11007     12.04019      5.67399         0.008475     -0.004588      0.004950
     11.96851     12.02634     14.70920        -0.005108      0.003237     -0.003427
      3.12409      5.71265      3.01910         0.003710      0.008809     -0.005777
      3.08854      5.64384     12.06061        -0.002728      0.001961     -0.003862
      3.08814     14.68761      2.95848         0.003475     -0.000219     -0.006827
      3.05263     14.61854     11.99986        -0.001560     -0.007500     -0.006469
     12.16043      5.65731      2.98021        -0.011688     -0.007361      0.000966
     12.10151      5.63478     12.03691        -0.000162     -0.003511     -0.012891
     12.12434     14.63185      2.91937        -0.008192     -0.010849     -0.000189
     12.06537     14.60938     11.97608         0.001382     -0.000591     -0.009135
      5.82092      3.07810      3.19046         0.015437      0.003640      0.006614
      5.77396      2.97578     12.25027         0.010231      0.000187      0.015653
      5.78551     12.05296      3.13014         0.011835     -0.003130      0.005778
      5.73800     11.95058     12.18943         0.008083     -0.002862      0.008949
     14.85773      3.01203      3.12889        -0.000872     -0.000988      0.002160
     14.78843      2.96360     12.17141         0.002984      0.001859     -0.002273
     14.82175     11.98638      3.06815         0.000324     -0.000739      0.001554
     14.75244     11.93821     12.11039         0.006073      0.004099      0.002230
      2.06640      4.33331     17.98561        -0.000696      0.003587     -0.011015
      2.11160      4.40013      8.97098        -0.020928      0.000359     -0.000838
      2.03034     13.30794     17.92495         0.002604     -0.002107     -0.011426
      2.07587     13.37440      8.91033        -0.014198     -0.008625     -0.000572
     11.06910      4.29615     17.93911         0.006106     -0.008381     -0.006952
     11.15969      4.35925      8.96857         0.003830     -0.011924     -0.004776
     11.03342     13.27030     17.87822         0.004940     -0.005536     -0.007067
     11.12390     13.33323      8.90755        -0.003006     -0.005495     -0.002088
      6.75467      4.48554     -0.02872         0.004393     -0.000012      0.003987
      6.66234      4.40992      9.03889         0.007733      0.005241      0.025603
      6.71877     13.45988     -0.08964         0.001952     -0.003248      0.005126
      6.62639     13.38391      8.97802        -0.000119     -0.003396      0.024137
     15.75938      4.44527     -0.08469        -0.007376     -0.000211      0.002842
     15.71463      4.37589      8.94507        -0.003072      0.003804     -0.001245
     15.72324     13.41942     -0.14537        -0.004381      0.001007      0.002956
     15.67850     13.34999      8.88449         0.004704      0.008904     -0.001757
      8.95382      2.14615      4.32070         0.011485      0.006269     -0.005269
      8.89172      2.12138     13.39444         0.010694     -0.001813     -0.007176
      8.91827     11.12056      4.26007         0.004112      0.008468     -0.003835
      8.85582     11.09587     13.33357         0.005029      0.000370     -0.008846
     17.95719      2.14200      4.31732        -0.009134      0.001499      0.004127
     17.90159      2.07888     13.34183        -0.005700     -0.009806     -0.010216
     17.92101     11.11671      4.25679        -0.002094     -0.003052      0.004048
     17.86561     11.05351     13.28107        -0.000863     -0.011275     -0.010543
      8.94203      6.66302      4.37567         0.004474     -0.017634      0.009539
      8.89451      6.55617     13.45217         0.004083     -0.001581     -0.007276
      8.90580     15.63735      4.31517         0.009861     -0.013992      0.006823
      8.85861     15.53057     13.39128         0.005743     -0.001144     -0.007349
     17.95184      6.58756      4.37115        -0.002252     -0.000204      0.015135
     17.90155      6.52836     13.39591        -0.007622      0.001872     -0.001969
     17.91610     15.56232      4.31062        -0.006872     -0.006562      0.015292
     17.86571     15.50298     13.33533        -0.009309     -0.001599     -0.002293
      4.39937      8.91803      2.14577        -0.010703      0.003041      0.001149
      4.34735      8.83689     11.15009        -0.000631     -0.000602     -0.014816
      4.36295     17.89317      2.08485        -0.005593     -0.003506     -0.000622
      4.31126     17.81163     11.08951         0.002595     -0.011115     -0.011708
     13.39938      8.86337      2.09768        -0.001336     -0.003781      0.004906
     13.36010      8.82631     11.09572        -0.007304     -0.005113     -0.007208
     13.36375     17.83818      2.03670        -0.003449     -0.002483      0.007489
     13.32446     17.80103     11.03508        -0.009250      0.000889     -0.009925
      4.47020      8.92714      6.66752         0.003376      0.017111      0.002727
      4.43054      8.85557     15.68783         0.011511      0.016356     -0.004223
      4.50587     -0.04786      6.72807         0.007003      0.005651      0.000258
      4.46636     -0.11927     15.74878         0.013806      0.011123     -0.004988
     13.50218      8.86133      6.61144        -0.010734      0.003818     -0.002315
     13.43847      8.81743     15.63524         0.002632     -0.000757     -0.005743
     13.46657     17.83617      6.55114        -0.014338      0.009648     -0.001556
     13.47449     -0.15762     15.69594         0.000332      0.000015     -0.006415
      4.45960      2.19447      0.00373         0.010475     -0.001239      0.002272
      4.37983      2.13578      9.03725         0.008420      0.001759      0.001687
      4.42375     11.16906     -0.05710         0.009478     -0.004522      0.004460
      4.34401     11.11036      8.97651         0.009974      0.000674      0.002129
     13.46314      2.14845     -0.04642         0.004333     -0.004144      0.009541
     13.40759      2.10104      8.97284         0.000314      0.005927      0.002060
     13.42719     11.12274     -0.10689         0.005178     -0.001782      0.007661
     13.37135     11.07547      8.91177         0.004910      0.004824      0.002046
      2.18212     -0.03679      4.46434        -0.007120     -0.005109      0.009164
      2.13889     -0.09749     13.48548         0.000670     -0.008389     -0.001769
      2.14619      8.93823      4.40380        -0.000929     -0.003109      0.009677
      2.10302      8.87758     13.42461         0.004732     -0.005809     -0.003887
     11.10100     17.84562      4.29032         0.001204      0.006203      0.021366
     11.14057     -0.12561     13.43678         0.005454     -0.002975     -0.005589
     11.13656      8.87076      4.35097         0.002594      0.005288      0.019743
     11.10461      8.84931     13.37609         0.000886     -0.001744     -0.004678
      6.68967      8.92402      4.37828        -0.005932      0.014070      0.004549
      6.63240      8.83088     13.40795        -0.006677     -0.002871     -0.000546
      6.72524     -0.05084      4.43878        -0.000597      0.010911      0.005834
      6.59643     17.80589     13.34730        -0.004629     -0.004571     -0.000195
     15.70025      8.85990      4.32949        -0.006887      0.001349      0.001535
     15.63966      8.80280     13.35309        -0.004130      0.001013      0.000593
     15.66469     17.83495      4.26887        -0.009787      0.001239      0.000516
     15.60403     17.77773     13.29250        -0.006997      0.001150     -0.001814
     -0.00119      4.45055      2.19365        -0.000227      0.005051     -0.002539
     -0.05146      4.38613     11.22507         0.000212     -0.000227      0.006015
     -0.03715     13.42508      2.13297        -0.000436      0.003406     -0.004040
     -0.08730     13.36069     11.16440         0.001006     -0.001937      0.005339
      9.00478      4.41509      2.14462         0.003030      0.005234      0.006125
      8.94886      4.35125     11.18064         0.011099     -0.000991     -0.010764
      8.96887     13.38907      2.08393         0.007289      0.008167      0.006777
      8.91309     13.32546     11.11961         0.005499      0.000261     -0.007517
      8.85400      4.34627     15.69911        -0.003481     -0.009050      0.004868
      8.81808     13.32050     15.63830        -0.003308     -0.008626      0.004619
     17.91269      4.37113      6.62489        -0.007323     -0.003763      0.008305
     17.86184      4.31077     15.64379        -0.006347     -0.005737      0.002635
     17.87670     13.34550      6.56428        -0.004382     -0.004742      0.007501
     17.82584     13.28524     15.58313        -0.005239     -0.005852      0.001881
      4.43929      6.62868      8.91952        -0.003181      0.003244     -0.008201
      4.38656      6.58602     17.94838        -0.005373      0.005504     -0.003823
      4.40328     15.60312      8.85881        -0.002124     -0.002579     -0.006375
      4.35053     15.56075     17.88760        -0.007170      0.001380     -0.004395
     13.47142      6.60004      8.88647        -0.002097     -0.004132     -0.007472
     13.39278      6.54184     17.89816         0.001788      0.002698     -0.008829
     13.43544     15.57432      8.82608         0.001410      0.002489     -0.011436
     13.35699     15.51613     17.83717         0.004135      0.004033     -0.008247
      0.16852      0.17989      0.15256        -0.008380     -0.000997      0.001926
      0.11545      0.11502      9.17134        -0.009095      0.000570      0.002481
      0.13213      9.15491      0.09179        -0.005350     -0.000649      0.002825
      0.07938      9.09004      9.11064        -0.005579      0.002315      0.001814
      9.16581      0.14096      0.08657         0.007761      0.001813     -0.008117
      9.10869      0.08579      9.12881         0.002589     -0.005602     -0.001888
      9.13005      9.11562      0.02580         0.006713      0.003943     -0.006429
      9.07274      9.06092      9.06802        -0.000014     -0.003760     -0.002558
      4.43281      4.44358      4.45902         0.010612      0.011157      0.006972
      4.39760      4.36514     13.49472         0.002945      0.003165     -0.005149
      4.39687     13.41847      4.39854         0.011427      0.006818      0.007974
      4.36171     13.33997     13.43379         0.003235     -0.000049     -0.005909
     13.48192      4.37796      4.40656        -0.015786     -0.009497      0.010378
     13.40659      4.33662     13.44179        -0.006276     -0.000332     -0.002491
     13.44600     13.35231      4.34561        -0.016338     -0.009870      0.011472
     13.37070     13.31123     13.38109        -0.006438      0.001069     -0.003123
      3.23245      3.22465      8.00092        -0.010219      0.009826     -0.009228
      3.18219      3.14547     17.02660         0.005080      0.002411     -0.000593
      3.19650     12.19889      7.94029        -0.003724      0.003197     -0.003834
      3.14599     12.11991     16.96581         0.008023     -0.000924      0.002777
     12.22785      3.19919      7.94359        -0.001526      0.007618      0.009419
     12.17664      3.10301     16.98222         0.007162     -0.003883     -0.001522
     12.19173     12.17304      7.88269        -0.003256      0.008900      0.001305
     12.14075     12.07673     16.92142         0.005209     -0.000751     -0.000334
      5.63240      5.63081      8.06110        -0.003541     -0.001579      0.003828
      5.59253      5.61129     17.09568        -0.006591      0.006501     -0.001987
      5.59616     14.60468      8.00067        -0.000930     -0.009038      0.005409
      5.55650     14.58578     17.03508        -0.005708      0.004312     -0.002689
     14.65223      5.61585      8.01507         0.000906     -0.007447      0.006715
     14.58757      5.56210     17.03662         0.000159     -0.004334      0.006299
     14.61638     14.59026      7.95462         0.001053     -0.005944      0.004771
     14.55168     14.53618     16.97570        -0.000902     -0.003691      0.005739
      5.63816      3.31531      0.98561        -0.006978      0.009543      0.003319
      5.55093      3.25824     10.04615        -0.001996      0.011678      0.007292
      5.60253     12.28967      0.92512        -0.010378      0.005867      0.000209
      5.51506     12.23262      9.98542        -0.006967      0.007240     -0.000014
     14.64104      3.27270      0.92800         0.001347      0.006458      0.012206
     14.58305      3.21498      9.96021        -0.002342      0.004441      0.001228
     14.60500     12.24692      0.86737         0.002430      0.006638      0.012645
     14.54706     12.18858      9.89916         0.004466      0.011393      0.006053
      3.24661      5.76663      0.76292        -0.004807      0.012665      0.001742
      3.19236      5.71246      9.79298        -0.008333      0.005890     -0.008157
      3.21054     14.74132      0.70222        -0.003992      0.008870      0.000382
      3.15645     14.68681      9.73232        -0.007720     -0.002501     -0.010349
     12.24971      5.72697      0.71802        -0.010138     -0.000925     -0.006556
     12.23580      5.66693      9.77064        -0.015155     -0.009179     -0.018818
     12.21432     14.70085      0.65703        -0.011440     -0.000244     -0.005457
     12.20007     14.64069      9.70953        -0.013557     -0.001144     -0.011008
      8.05824      3.30694      3.16007        -0.004535      0.010879     -0.016484
      7.99824      3.23687     12.17106         0.012542      0.002097      0.000049
      8.02291     12.28028      3.09890        -0.010152      0.012182     -0.016712
      7.96243     12.21131     12.11018         0.008073      0.000949     -0.001520
     17.07478      3.25468      3.08936        -0.007664      0.002546     -0.005572
     17.01392      3.19597     12.11895         0.000261     -0.000982      0.000402
     17.03878     12.22907      3.02836        -0.006090      0.000080     -0.003505
     16.97792     12.17051     12.05809         0.003151     -0.001662      0.000738
      7.93933      5.54892      5.61985         0.020447     -0.004462     -0.005230
      7.95576      5.48217     14.68114        -0.005155     -0.007277      0.001136
      7.90349     14.52210      5.55892         0.013811     -0.002766     -0.003765
      7.91990     14.45660     14.62045        -0.005516     -0.008140      0.000339
     17.02149      5.51112      5.60603        -0.010603     -0.006749     -0.005031
     16.96762      5.45297     14.63008        -0.005817      0.000916     -0.003169
     16.98571     14.48551      5.54515        -0.010564     -0.009112     -0.002669
     16.93176     14.42744     14.56929        -0.006100     -0.000205     -0.002465
      0.89195      5.59132      3.23128         0.004520     -0.000602      0.002691
      0.84542      5.52785     12.25938         0.001157      0.002158      0.008741
      0.85598     14.56579      3.17060         0.005003     -0.002893      0.003104
      0.80957     14.50231     12.19883         0.001193     -0.000842      0.006853
      9.90538      5.54046      3.19840         0.006504      0.006508      0.012031
      9.85216      5.49411     12.20153        -0.008550      0.004706      0.013406
      9.86929     14.51447      3.13832         0.006193      0.000567      0.006216
      9.81614     14.46833     12.14069        -0.009476      0.006929      0.013401
      0.78703      3.23883      5.75958        -0.001625     -0.000476      0.005663
      0.73599      3.17594     14.78189        -0.000208     -0.009440      0.005319
      0.75108     12.21314      5.69899         0.000274     -0.001940      0.007341
      0.69996     12.15049     14.72112         0.002031     -0.011170      0.005133
      9.86042      3.21959      5.65417        -0.009886     -0.001475      0.006862
      9.74267      3.14320     14.73208         0.003057     -0.006644     -0.000407
      9.82429     12.19296      5.59427        -0.009151     -0.001558      0.005097
      9.70694     12.11752     14.67131         0.000227     -0.006029     -0.000530
      3.26809      7.90482      3.28765        -0.003233      0.009904      0.012996
      3.20936      7.84084     12.29805         0.000748     -0.003913     -0.000400
      3.23179     16.87990      3.22657        -0.002066      0.000754      0.011197
      3.17324     16.81559     12.23737        -0.000411     -0.010730      0.001372
     12.26602      7.84619      3.23925         0.000437     -0.006444      0.005224
     12.20686      7.83166     12.23460        -0.000897     -0.014755      0.002013
     12.23028     16.82089      3.17827         0.000953     -0.004994      0.005464
     12.17076     16.80632     12.17396         0.001030     -0.009859     -0.000776
      5.75552      8.05341      5.59920         0.004478      0.012917      0.005006
      5.68025      7.95523     14.61262         0.003786      0.007596     -0.006037
      5.71918     17.02827      5.53819         0.009867      0.007075      0.002660
      5.64425     16.93038     14.55211         0.007127      0.003678     -0.006459
     14.75195      7.97505      5.53125         0.002938     -0.006060      0.006572
     14.67964      7.92056     14.54907         0.001353     -0.003752     -0.003318
     14.71679     16.94993      5.47102        -0.000053     -0.003780      0.007524
     14.64386     16.89532     14.48829        -0.000239     -0.001631     -0.002932
      3.27757      0.94180      5.67498         0.002961      0.004739      0.004004
      3.24136      0.87739     14.69090         0.006660      0.008376     -0.002612
      3.24195      9.91681      5.61427         0.003646      0.001423      0.005374
      3.20558      9.85238     14.63001         0.006792      0.007325     -0.004255
     12.26036      0.85793      5.64664         0.010451      0.003277      0.011157
     12.23460      0.84034     14.65153         0.008928      0.000635      0.001093
     12.22387      9.83262      5.58599         0.008840      0.004246      0.008976
     12.19864      9.81526     14.59085         0.009142      0.001437      0.001928
      5.73099      0.82593      3.25684        -0.002978     -0.009326     -0.003860
      5.69046      0.71993     12.25952         0.000223     -0.002567     -0.011578
      5.69562      9.80092      3.19613        -0.007488     -0.010952     -0.003146
      5.65467      9.69493     12.19877        -0.005105     -0.001478     -0.015764
     14.73749      0.75993      3.20555         0.000693     -0.006109     -0.005883
     14.68972      0.70871     12.22189        -0.009293      0.003798     -0.018027
     14.70108      9.73480      3.14522         0.001638     -0.005135     -0.008469
     14.65373      9.68364     12.16106        -0.007042      0.004777     -0.016481
      7.68287      7.74222      3.50141        -0.003170      0.002581      0.005691
      7.63598      7.63864     12.55874         0.003957     -0.000301     -0.011523
      7.64677     16.71648      3.44092        -0.008721      0.008310      0.004142
      7.59992     16.61331     12.49826         0.006051     -0.002304     -0.012495
     16.70231      7.67433      3.46995         0.001972      0.012662      0.001869
     16.64580      7.61450     12.50074         0.002968     -0.002092      0.000945
     16.66665     16.64916      3.40934         0.000269      0.012235      0.001680
     16.61002     16.58924     12.44013         0.001159     -0.001911      0.000056
      1.17268      1.17285      3.37450         0.002247     -0.012220      0.000120
      1.11654      1.10797     12.39964        -0.001224     -0.002212     -0.000295
      1.13643     10.14757      3.31385         0.007103     -0.015382      0.003059
      1.08060     10.08282     12.33869         0.003127     -0.003245      0.000609
     10.15418      1.09534      3.29384         0.004684      0.005046      0.012027
     10.11338      1.07909     12.34951         0.007326      0.000730     -0.007039
     10.11772     10.06925      3.23268         0.003403      0.006756      0.012621
     10.07735     10.05353     12.28825         0.003699      0.002681     -0.004973
      1.08908      7.79294      5.49290        -0.004206      0.011899     -0.004466
      1.04093      7.73455     14.51264        -0.005432      0.007892      0.005713
      1.05349     16.76767      5.43202        -0.008596      0.006391     -0.000396
      1.00508     16.70920     14.45188        -0.007558      0.005055      0.008133
     10.04475      7.75464      5.47072        -0.009010     -0.001061      0.004391
     10.04687      7.69165     14.45714        -0.001670      0.004480      0.015179
     10.00887     16.72878      5.40987        -0.004692      0.002585      0.006990
     10.01094     16.66610     14.39615         0.001205      0.006429      0.013715
      7.69959      1.15720      5.31183        -0.000102      0.011408     -0.000754
      7.61592      1.09109     14.32155        -0.004205      0.005033     -0.003348
      7.66440     10.13138      5.25133        -0.002576      0.014925      0.000173
      7.58021     10.06575     14.26093        -0.007991      0.005142     -0.004089
     16.68942      1.10909      5.25226        -0.002085      0.007347     -0.009690
     16.63278      1.04778     14.27792        -0.005556      0.003073     -0.005133
     16.65294     10.08392      5.19161         0.002275      0.007956     -0.010740
     16.59661     10.02267     14.21715        -0.002927      0.003157     -0.005609
      3.61784      7.57100      7.65664         0.005772      0.006897     -0.013932
      3.54851      7.55271     16.71782         0.003809      0.005825     -0.005781
      3.58200     16.54561      7.59601         0.004024     -0.001898     -0.013613
      3.51256     16.52742     16.65700         0.004206      0.002267     -0.005651
     12.62617      7.55932      7.65635         0.006011      0.003496     -0.018216
     12.55855      7.51308     16.66743        -0.000819      0.006173     -0.011562
     12.59041     16.53435      7.59609         0.005068      0.003826     -0.015540
     12.52284     16.48743     16.60640        -0.001938      0.007877     -0.012512
      3.35349      1.15075      1.17716         0.000210     -0.003970     -0.002471
      3.28430      1.06075     10.18444        -0.010043     -0.010545     -0.000561
      3.31754     10.12524      1.11648         0.005381     -0.004170     -0.002051
      3.24829     10.03529     10.12336        -0.002734     -0.005412     -0.004512
     12.35645      1.10092      1.12125         0.001678     -0.004013     -0.004217
     12.28786      1.03748     10.11776         0.007402      0.006593     -0.006659
     12.32022     10.07557      1.06067         0.001271     -0.004259     -0.003171
     12.25161     10.01212     10.05639         0.002048      0.002733     -0.003359
      5.48791      1.09297      7.89322         0.014181      0.001861      0.002720
      5.45800      1.02988     16.90303         0.005282      0.004081      0.005779
      5.45239     10.06780      7.83270         0.003970      0.006975      0.006578
      5.42252     10.00439     16.84235        -0.001151      0.006088      0.007781
     14.50130      1.08531      7.79707         0.002201     -0.007643      0.000583
     14.46503      0.99697     16.84262         0.001784     -0.003428      0.007532
     14.46491     10.05996      7.73622         0.010714     -0.011801     -0.005517
     14.42915      9.97132     16.78229         0.004139     -0.002696      0.008384
      5.36854      7.69560      1.08673        -0.009743     -0.001683      0.002947
      5.33227      7.62148     10.08341         0.002961     -0.005662      0.002078
      5.33203     16.67071      1.02586        -0.003478     -0.007396      0.000805
      5.29602     16.59592     10.02292         0.008503     -0.015312      0.000154
     14.37767      7.64580      1.03655         0.000272     -0.005053      0.003109
     14.35016      7.60473     10.04980        -0.002500     -0.010554     -0.004179
     14.34198     16.62029      0.97546        -0.001208     -0.003927      0.003373
     14.31431     16.57906      9.98930        -0.005489     -0.006650     -0.001302
      7.73771      3.47555      7.72857         0.007342     -0.002698     -0.000930
      7.68440      3.47547     16.71417        -0.003148     -0.002214      0.001999
      7.70182     12.44940      7.66818         0.002818      0.003656     -0.000055
      7.64844     12.44968     16.65335        -0.004015     -0.000836      0.002094
     16.74561      3.49484      7.63754        -0.005026     -0.003667      0.006034
     16.69230      3.43945     16.65791        -0.003160     -0.001802      0.002882
     16.70964     12.46921      7.57686        -0.002117     -0.003921      0.005705
     16.65640     12.41388     16.59719        -0.002789     -0.002508      0.003944
      1.15766      3.46903      1.23220         0.002454      0.002904     -0.005174
      1.10429      3.40412     10.25873        -0.000606      0.000255     -0.000415
      1.12167     12.44363      1.17141         0.004143      0.001363     -0.004903
      1.06845     12.37868     10.19804         0.004376     -0.000452     -0.001944
     10.15454      3.42603      1.18524         0.004949      0.001588     -0.000922
     10.09537      3.36890     10.20058         0.022086     -0.005749     -0.008187
     10.11874     12.40036      1.12436         0.004242      0.000785     -0.000464
     10.05953     12.34345     10.13970         0.015738     -0.010542     -0.005181
      7.91146      5.40912      1.15442         0.005401     -0.000313      0.000386
      7.86277      5.33151     10.15834         0.007042      0.022525      0.014242
      7.87550     14.38321      1.09400         0.003206     -0.001652     -0.001977
      7.82641     14.30544     10.09781         0.001601      0.021002      0.008678
     16.91755      5.36772      1.09287         0.001413      0.005216     -0.002473
     16.86910      5.30264     10.12079         0.000595      0.005060     -0.000675
     16.88141     14.34200      1.03209         0.002628      0.004439     -0.002065
     16.83303     14.27686     10.05997         0.003438      0.005743      0.000926
      1.06895      5.34564      7.71295        -0.005865      0.004795     -0.007951
      1.02360      5.28025     16.73057        -0.004041      0.004167     -0.007726
      1.03324     14.31991      7.65213        -0.003730      0.000366     -0.005531
      0.98769     14.25489     16.66968        -0.003031      0.001161     -0.006216
     10.06441      5.36883      7.71701         0.017386     -0.013721      0.008914
     10.02221      5.24645     16.68703         0.006158      0.003894     -0.011022
     10.02868     14.34192      7.65674         0.011927      0.000789      0.004109
      9.98649     14.22054     16.62621         0.005060      0.005388     -0.011653
      8.90519      4.41399      6.67270         0.000949      0.006172      0.004019
      8.86944     13.38801      6.61213        -0.013162     -0.001339      0.005375
 -----------------------------------------------------------------------------------
    total drift:                                0.118314      0.028450      0.059373


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.10947774 eV

  energy  without entropy=    -2609.04039630  energy(sigma->0) =    -2609.07493702
 
 d Force = 0.3115114E-02[ 0.178E-02, 0.445E-02]  d Energy = 0.3216810E-02-0.102E-03
 d Force = 0.4467587E+01[ 0.447E+01, 0.446E+01]  d Ewald  = 0.3014465E+00 0.417E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0678: real time    1.1401


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003217  1 .order   -0.003173   -0.004558   -0.001789
  (g-gl).g = 0.409E-02      g.g   = 0.455E-02  gl.gl    = 0.619E-02
 g(Force)  = 0.438E-02   g(Stress)= 0.168E-03 ortho     = 0.118E-03
 gamma     =   0.66161
 trial     =   0.98431
 opt step  =   1.62049  (harmonic =   1.62049) maximal distance =0.00415751
 next E    = -2609.110013   (d E  =  -0.00375)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4239: real time    0.5586
    FEWALD:  cpu time    0.0290: real time    0.0304
    GENKIN:  cpu time    0.1140: real time    0.1136
    ORTHCH:  cpu time  126.6917: real time  129.3400
    CHARGE:  cpu time   15.0977: real time   15.1069
     LOOP+:  cpu time11430.5403: real time11674.8980


--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0138: real time    1.0231
    SETDIJ:  cpu time    0.0660: real time    0.0658
    TRIAL :  cpu time  492.5611: real time  502.4166
    CORREC:  cpu time  114.5146: real time  120.1951
    CHARGE:  cpu time   15.2097: real time   15.2397
    --------------------------------------------
      LOOP:  cpu time  624.0981: real time  639.6781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1564153E+00  (-0.8426566E-01)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9854805 magnetization     201.5125231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123277.13410320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.90164290
  PAW double counting   =    309758.59953057  -316166.37117479
  entropy T*S    EENTRO =        -0.06748066
  eigenvalues    EBANDS =    -40499.36845194
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.95297258 eV

  energy without entropy =    -2608.88549192  energy(sigma->0) =    -2608.91923225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0255
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  491.5853: real time  501.9084
    CORREC:  cpu time  114.6336: real time  120.3108
    CHARGE:  cpu time   15.1437: real time   15.1646
    --------------------------------------------
      LOOP:  cpu time  622.4824: real time  638.6323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8434084E-01  (-0.2872865E-01)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9921485 magnetization     201.5132081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123281.36573383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14629846
  PAW double counting   =    309763.65285632  -316172.31929825
  entropy T*S    EENTRO =        -0.06877816
  eigenvalues    EBANDS =    -40494.57262075
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.03731342 eV

  energy without entropy =    -2608.96853526  energy(sigma->0) =    -2609.00292434


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0418: real time    1.0488
    SETDIJ:  cpu time    0.0650: real time    0.0662
    TRIAL :  cpu time  496.4855: real time  501.4620
    CORREC:  cpu time  114.5626: real time  120.2264
    CHARGE:  cpu time   15.0567: real time   15.1098
    --------------------------------------------
      LOOP:  cpu time  627.2146: real time  637.9630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2817560E-01  (-0.2443143E-01)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9800298 magnetization     201.5122393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123281.54438806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.19309360
  PAW double counting   =    309763.02423752  -316171.80321980
  entropy T*S    EENTRO =        -0.07014109
  eigenvalues    EBANDS =    -40494.35509941
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.06548902 eV

  energy without entropy =    -2608.99534794  energy(sigma->0) =    -2609.03041848


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0267
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  493.0700: real time  502.4305
    CORREC:  cpu time  114.7136: real time  120.3038
    CHARGE:  cpu time   15.0837: real time   15.1307
    --------------------------------------------
      LOOP:  cpu time  624.0021: real time  639.0757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2439138E-01  (-0.1003904E-01)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9719948 magnetization     201.5117688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123279.14569700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.12729466
  PAW double counting   =    309756.21071703  -316164.58573490
  entropy T*S    EENTRO =        -0.06904469
  eigenvalues    EBANDS =    -40497.11498440
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08988041 eV

  energy without entropy =    -2609.02083572  energy(sigma->0) =    -2609.05535806


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0128: real time    1.0199
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  491.7902: real time  502.6174
    CORREC:  cpu time  114.7506: real time  120.4829
    CHARGE:  cpu time   15.2077: real time   15.2413
    --------------------------------------------
      LOOP:  cpu time  622.8403: real time  639.4783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9989716E-02  (-0.4519940E-02)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9711128 magnetization     201.5117533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123278.15633851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.07354383
  PAW double counting   =    309753.39182174  -316161.56776151
  entropy T*S    EENTRO =        -0.06909571
  eigenvalues    EBANDS =    -40498.26075626
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09987012 eV

  energy without entropy =    -2609.03077441  energy(sigma->0) =    -2609.06532227


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0280
    SETDIJ:  cpu time    0.0670: real time    0.0666
    TRIAL :  cpu time  496.2726: real time  502.2469
    CORREC:  cpu time  114.6786: real time  120.1826
    CHARGE:  cpu time   15.0707: real time   15.0811
    --------------------------------------------
      LOOP:  cpu time  627.1167: real time  638.6572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4519003E-02  (-0.2500670E-02)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9718659 magnetization     201.5117709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123278.35804486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.05667428
  PAW double counting   =    309754.75712202  -316162.98871756
  entropy T*S    EENTRO =        -0.06953320
  eigenvalues    EBANDS =    -40497.99099260
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10438913 eV

  energy without entropy =    -2609.03485592  energy(sigma->0) =    -2609.06962253


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0328: real time    1.0407
    SETDIJ:  cpu time    0.0670: real time    0.0663
    TRIAL :  cpu time  490.5064: real time  500.8405
    CORREC:  cpu time  109.9863: real time  119.9477
    CHARGE:  cpu time   15.0967: real time   15.1263
    --------------------------------------------
      LOOP:  cpu time  616.6952: real time  637.0731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2503001E-02  (-0.1363894E-02)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9722379 magnetization     201.5117905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123278.67835715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.05617806
  PAW double counting   =    309756.52210799  -316164.83013515
  entropy T*S    EENTRO =        -0.06924634
  eigenvalues    EBANDS =    -40497.59581797
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10689213 eV

  energy without entropy =    -2609.03764578  energy(sigma->0) =    -2609.07226895


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0281
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  489.5386: real time  501.2621
    CORREC:  cpu time  118.1180: real time  120.2155
    CHARGE:  cpu time   15.1057: real time   15.1173
    --------------------------------------------
      LOOP:  cpu time  623.8512: real time  637.7330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364445E-02  (-0.6929571E-03)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9722194 magnetization     201.5117200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123278.93808478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.07123738
  PAW double counting   =    309757.26811805  -316165.57537987
  entropy T*S    EENTRO =        -0.06932343
  eigenvalues    EBANDS =    -40497.35356632
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10825657 eV

  energy without entropy =    -2609.03893314  energy(sigma->0) =    -2609.07359485


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0148: real time    1.0233
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  494.9238: real time  501.7967
    CORREC:  cpu time  114.6156: real time  120.2265
    CHARGE:  cpu time   15.1617: real time   15.1956
    --------------------------------------------
      LOOP:  cpu time  625.7889: real time  638.3561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6951633E-03  (-0.4096478E-03)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9718920 magnetization     201.5116325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123278.96852513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.07809059
  PAW double counting   =    309757.41322479  -316165.70869811
  entropy T*S    EENTRO =        -0.06941523
  eigenvalues    EBANDS =    -40497.34238574
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10895173 eV

  energy without entropy =    -2609.03953650  energy(sigma->0) =    -2609.07424412


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0271
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  494.6588: real time  501.8687
    CORREC:  cpu time  110.1543: real time  120.1610
    CHARGE:  cpu time   15.0697: real time   15.1102
    --------------------------------------------
      LOOP:  cpu time  620.9726: real time  638.2800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4096035E-03  (-0.2902392E-03)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9716935 magnetization     201.5115210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123278.89348104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.07679144
  PAW double counting   =    309757.12841033  -316165.40899555
  entropy T*S    EENTRO =        -0.06947648
  eigenvalues    EBANDS =    -40497.43133658
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10936134 eV

  energy without entropy =    -2609.03988485  energy(sigma->0) =    -2609.07462310


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0298: real time    1.0385
    SETDIJ:  cpu time    0.0660: real time    0.0663
    TRIAL :  cpu time  490.2075: real time  501.7727
    CORREC:  cpu time  110.3092: real time  120.4050
    CHARGE:  cpu time   15.1577: real time   15.2187
    --------------------------------------------
      LOOP:  cpu time  616.7732: real time  638.5476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2903462E-03  (-0.1986535E-03)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9716855 magnetization     201.5114773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123278.80366095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.07324338
  PAW double counting   =    309756.84230403  -316165.11604459
  entropy T*S    EENTRO =        -0.06928791
  eigenvalues    EBANDS =    -40497.52468236
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10965168 eV

  energy without entropy =    -2609.04036377  energy(sigma->0) =    -2609.07500773


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0297
    SETDIJ:  cpu time    0.0650: real time    0.0660
    TRIAL :  cpu time  491.1433: real time  501.4934
    CORREC:  cpu time  114.8025: real time  120.4253
    CHARGE:  cpu time   15.0867: real time   15.1499
    --------------------------------------------
      LOOP:  cpu time  622.1334: real time  638.2134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1986901E-03  (-0.1137614E-03)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9718516 magnetization     201.5114389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123278.78714198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.07011988
  PAW double counting   =    309756.67667158  -316164.95203419
  entropy T*S    EENTRO =        -0.06943746
  eigenvalues    EBANDS =    -40497.53684305
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10985037 eV

  energy without entropy =    -2609.04041291  energy(sigma->0) =    -2609.07513164


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0265
    SETDIJ:  cpu time    0.0660: real time    0.0662
    TRIAL :  cpu time  494.8208: real time  501.0533
    CORREC:  cpu time  119.1189: real time  120.4409
    CHARGE:  cpu time   15.1357: real time   15.1612
    --------------------------------------------
      LOOP:  cpu time  630.1662: real time  637.7942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136697E-03  (-0.6102999E-04)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9718818 magnetization     201.5114587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123278.78269766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.06890946
  PAW double counting   =    309756.73588681  -316165.02194444
  entropy T*S    EENTRO =        -0.06940070
  eigenvalues    EBANDS =    -40497.52934605
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10996404 eV

  energy without entropy =    -2609.04056334  energy(sigma->0) =    -2609.07526369


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0259
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  487.9008: real time  501.4392
    CORREC:  cpu time  114.7366: real time  120.4151
    EDDIAG:  cpu time   91.0492: real time   92.1785
    CHARGE:  cpu time   15.0847: real time   15.1007
    --------------------------------------------
      LOOP:  cpu time  709.8721: real time  730.2764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6102124E-04  (-0.3351038E-04)
 number of electron    2882.0000174 magnetization     318.0000064
 augmentation part      857.9718428 magnetization     201.5114857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9063.72054133
  Ewald energy   TEWEN  =   -170680.92212759
  -Hartree energ DENC   =   -123278.79902855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.06909885
  PAW double counting   =    309756.76043626  -316165.04961076
  entropy T*S    EENTRO =        -0.06937719
  eigenvalues    EBANDS =    -40497.51018547
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11002507 eV

  energy without entropy =    -2609.04064788  energy(sigma->0) =    -2609.07533647


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.6458


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6849       2 -43.6572       3 -43.6856       4 -43.6573       5 -43.6966
       6 -43.7402       7 -43.6919       8 -43.7338       9 -45.9965      10 -46.0436
      11 -46.0019      12 -46.0465      13 -45.9479      14 -45.9247      15 -45.9492
      16 -45.9270      17 -46.0714      18 -45.8523      19 -46.0648      20 -45.8504
      21 -45.8554      22 -45.8315      23 -45.8543      24 -45.8294      25 -45.9046
      26 -45.8637      27 -45.9058      28 -45.8630      29 -46.0406      30 -45.8712
      31 -46.0475      32 -45.8756      33 -45.8958      34 -45.6710      35 -45.8971
      36 -45.6730      37 -45.6682      38 -45.6336      39 -45.6704      40 -45.6331
      41 -45.5739      42 -45.5328      43 -45.5742      44 -45.5333      45 -45.7217
      46 -45.5620      47 -45.7180      48 -45.5596      49 -45.6195      50 -45.6224
      51 -45.6205      52 -45.6217      53 -45.6675      54 -45.6394      55 -45.6702
      56 -45.6393      57 -45.6811      58 -45.6173      59 -45.6820      60 -45.6170
      61 -45.5705      62 -45.5884      63 -45.5679      64 -45.5863      65 -82.4190
      66 -82.3907      67 -82.4187      68 -82.3917      69 -82.4294      70 -82.4730
      71 -82.4297      72 -82.4673      73 -82.3933      74 -82.4748      75 -82.3946
      76 -82.4757      77 -82.3503      78 -82.3496      79 -82.3495      80 -82.3494
      81 -82.4703      82 -82.3967      83 -82.4639      84 -82.3955      85 -82.3748
      86 -82.3506      87 -82.3742      88 -82.3501      89 -82.3936      90 -82.4021
      91 -82.4037      92 -82.4019      93 -82.3776      94 -82.3595      95 -82.3786
      96 -82.3593      97 -82.4002      98 -82.3546      99 -82.4019     100 -82.3531
     101 -82.3050     102 -82.3299     103 -82.3104     104 -82.3310     105 -82.3936
     106 -82.3618     107 -82.3936     108 -82.3620     109 -82.3234     110 -82.3479
     111 -82.3275     112 -82.3498     113 -82.3847     114 -82.2954     115 -82.3846
     116 -82.2980     117 -82.3527     118 -82.3046     119 -82.3499     120 -82.3011
     121 -82.3734     122 -82.3454     123 -82.3728     124 -82.3461     125 -82.2425
     126 -82.3494     127 -82.2299     128 -82.3495     129 -76.4705     130 -76.3776
     131 -76.4764     132 -76.3784     133 -76.3539     134 -76.3389     135 -76.3573
     136 -76.3404     137 -76.4257     138 -76.4090     139 -76.4252     140 -76.4092
     141 -76.5081     142 -76.5117     143 -76.5097     144 -76.5090     145 -76.3800
     146 -76.3808     147 -76.3628     148 -76.3489     149 -76.3635     150 -76.3479
     151 -76.4434     152 -76.3855     153 -76.4430     154 -76.3864     155 -76.3921
     156 -76.3584     157 -76.3935     158 -76.3595     159 -71.2557     160 -71.2580
     161 -71.2560     162 -71.2579     163 -71.2942     164 -71.4224     165 -71.2920
     166 -71.4188     167 -71.2957     168 -71.2031     169 -71.2962     170 -71.2034
     171 -71.2641     172 -71.2010     173 -71.2634     174 -71.1996     175 -72.3816
     176 -72.3891     177 -72.3830     178 -72.3889     179 -72.4485     180 -72.3765
     181 -72.4468     182 -72.3757     183 -72.4549     184 -72.3283     185 -72.4561
     186 -72.3300     187 -72.3058     188 -72.2902     189 -72.3061     190 -72.2901
     191 -72.3802     192 -72.4342     193 -72.3800     194 -72.4348     195 -72.3414
     196 -72.3389     197 -72.3405     198 -72.3384     199 -72.3631     200 -72.3588
     201 -72.3633     202 -72.3589     203 -72.3590     204 -72.4550     205 -72.3608
     206 -72.4553     207 -72.4233     208 -72.3115     209 -72.4250     210 -72.3100
     211 -72.2780     212 -72.2493     213 -72.2770     214 -72.2483     215 -73.0432
     216 -72.2923     217 -73.0457     218 -72.2921     219 -72.2718     220 -72.2546
     221 -72.2733     222 -72.2543     223 -72.2884     224 -72.2604     225 -72.2884
     226 -72.2603     227 -72.3840     228 -72.3229     229 -72.3870     230 -72.3226
     231 -72.3263     232 -72.3036     233 -72.3267     234 -72.3033     235 -73.0701
     236 -72.3384     237 -73.0702     238 -72.3374     239 -72.3863     240 -72.3439
     241 -72.3879     242 -72.3434     243 -72.3332     244 -72.3468     245 -72.3375
     246 -72.3466     247 -72.4002     248 -72.3047     249 -72.4022     250 -72.3053
     251 -72.3144     252 -72.2856     253 -72.3161     254 -72.2862     255 -72.4107
     256 -72.3681     257 -72.4102     258 -72.3682     259 -72.3955     260 -72.3672
     261 -72.3919     262 -72.3661     263 -72.3774     264 -72.3322     265 -72.3751
     266 -72.3326     267 -72.3174     268 -72.2995     269 -72.3152     270 -72.2982
     271 -72.4325     272 -72.3430     273 -72.4384     274 -72.3433     275 -72.2993
     276 -72.2788     277 -72.3005     278 -72.2789     279 -72.4042     280 -72.3750
     281 -72.4038     282 -72.3753     283 -72.4831     284 -72.4169     285 -72.4786
     286 -72.4150     287 -72.3519     288 -72.3277     289 -72.3532     290 -72.3278
     291 -72.4146     292 -72.3620     293 -72.4205     294 -72.3618     295 -72.4665
     296 -72.3343     297 -72.4621     298 -72.3338     299 -72.3039     300 -72.2774
     301 -72.3022     302 -72.2763     303 -72.4108     304 -72.3366     305 -72.4102
     306 -72.3367     307 -72.3673     308 -72.3223     309 -72.3708     310 -72.3238
     311 -72.4159     312 -72.4005     313 -72.4148     314 -72.4020     315 -72.3764
     316 -72.3981     317 -72.3738     318 -72.3963     319 -72.4107     320 -72.3561
     321 -72.4102     322 -72.3554     323 -72.3541     324 -72.3329     325 -72.3531
     326 -72.3315     327 -72.3095     328 -72.3125     329 -72.3114     330 -72.3122
     331 -72.2545     332 -72.2769     333 -72.2547     334 -72.2781     335 -73.0841
     336 -72.3151     337 -73.0805     338 -72.3163     339 -72.2883     340 -72.2793
     341 -72.2883     342 -72.2783     343 -72.4015     344 -72.3818     345 -72.4016
     346 -72.3827     347 -72.4311     348 -72.5312     349 -72.4308     350 -72.5286
     351 -72.2954     352 -72.4113     353 -72.2972     354 -72.4110     355 -72.2420
     356 -72.2374     357 -72.2419     358 -72.2384     359 -72.2931     360 -72.2894
     361 -72.2935     362 -72.2885     363 -73.0564     364 -72.3082     365 -73.0618
     366 -72.3099     367 -79.0488     368 -79.0480
 
 
 
 E-fermi :   2.8577     XC(G=0):  -8.9781     alpha+bet : -9.3143


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0519      1.00000
      2     -55.0515      1.00000
      3     -54.2016      1.00000
      4     -54.1957      1.00000
      5     -54.1939      1.00000
      6     -54.1927      1.00000
      7     -54.1777      1.00000
      8     -54.1710      1.00000
      9     -54.1608      1.00000
     10     -54.1605      1.00000
     11     -54.1566      1.00000
     12     -54.1553      1.00000
     13     -54.1546      1.00000
     14     -54.1535      1.00000
     15     -54.1532      1.00000
     16     -54.1503      1.00000
     17     -54.1429      1.00000
     18     -54.1363      1.00000
     19     -54.1352      1.00000
     20     -54.1342      1.00000
     21     -54.1339      1.00000
     22     -54.1336      1.00000
     23     -54.1333      1.00000
     24     -54.1328      1.00000
     25     -54.1326      1.00000
     26     -54.1320      1.00000
     27     -54.1305      1.00000
     28     -54.1290      1.00000
     29     -54.1266      1.00000
     30     -54.1264      1.00000
     31     -54.1211      1.00000
     32     -54.1209      1.00000
     33     -54.1201      1.00000
     34     -54.1191      1.00000
     35     -54.1169      1.00000
     36     -54.1163      1.00000
     37     -54.1153      1.00000
     38     -54.1151      1.00000
     39     -54.1149      1.00000
     40     -54.1146      1.00000
     41     -54.1146      1.00000
     42     -54.1144      1.00000
     43     -54.1138      1.00000
     44     -54.1128      1.00000
     45     -54.1056      1.00000
     46     -54.1043      1.00000
     47     -54.0995      1.00000
     48     -54.0993      1.00000
     49     -54.0973      1.00000
     50     -54.0967      1.00000
     51     -54.0939      1.00000
     52     -54.0935      1.00000
     53     -54.0933      1.00000
     54     -54.0932      1.00000
     55     -54.0931      1.00000
     56     -54.0929      1.00000
     57     -54.0926      1.00000
     58     -54.0925      1.00000
     59     -54.0921      1.00000
     60     -54.0916      1.00000
     61     -54.0910      1.00000
     62     -54.0897      1.00000
     63     -54.0887      1.00000
     64     -54.0884      1.00000
     65     -54.0868      1.00000
     66     -54.0861      1.00000
     67     -54.0860      1.00000
     68     -54.0853      1.00000
     69     -54.0841      1.00000
     70     -54.0837      1.00000
     71     -54.0830      1.00000
     72     -54.0825      1.00000
     73     -54.0824      1.00000
     74     -54.0824      1.00000
     75     -54.0822      1.00000
     76     -54.0822      1.00000
     77     -54.0821      1.00000
     78     -54.0809      1.00000
     79     -54.0746      1.00000
     80     -54.0743      1.00000
     81     -54.0740      1.00000
     82     -54.0738      1.00000
     83     -54.0735      1.00000
     84     -54.0723      1.00000
     85     -54.0717      1.00000
     86     -54.0714      1.00000
     87     -54.0707      1.00000
     88     -54.0703      1.00000
     89     -54.0701      1.00000
     90     -54.0698      1.00000
     91     -54.0697      1.00000
     92     -54.0694      1.00000
     93     -54.0688      1.00000
     94     -54.0680      1.00000
     95     -54.0674      1.00000
     96     -54.0668      1.00000
     97     -54.0658      1.00000
     98     -54.0658      1.00000
     99     -54.0612      1.00000
    100     -54.0607      1.00000
    101     -54.0603      1.00000
    102     -54.0600      1.00000
    103     -54.0599      1.00000
    104     -54.0598      1.00000
    105     -54.0595      1.00000
    106     -54.0590      1.00000
    107     -54.0583      1.00000
    108     -54.0581      1.00000
    109     -54.0569      1.00000
    110     -54.0564      1.00000
    111     -54.0545      1.00000
    112     -54.0537      1.00000
    113     -54.0535      1.00000
    114     -54.0526      1.00000
    115     -54.0526      1.00000
    116     -54.0496      1.00000
    117     -54.0475      1.00000
    118     -54.0471      1.00000
    119     -54.0467      1.00000
    120     -54.0466      1.00000
    121     -54.0464      1.00000
    122     -54.0452      1.00000
    123     -54.0451      1.00000
    124     -54.0447      1.00000
    125     -54.0446      1.00000
    126     -54.0444      1.00000
    127     -54.0440      1.00000
    128     -54.0439      1.00000
    129     -54.0436      1.00000
    130     -54.0426      1.00000
    131     -54.0415      1.00000
    132     -54.0408      1.00000
    133     -54.0398      1.00000
    134     -54.0353      1.00000
    135     -54.0348      1.00000
    136     -54.0344      1.00000
    137     -54.0343      1.00000
    138     -54.0340      1.00000
    139     -54.0324      1.00000
    140     -54.0322      1.00000
    141     -54.0320      1.00000
    142     -54.0319      1.00000
    143     -54.0304      1.00000
    144     -54.0270      1.00000
    145     -54.0234      1.00000
    146     -54.0228      1.00000
    147     -54.0222      1.00000
    148     -54.0222      1.00000
    149     -54.0217      1.00000
    150     -54.0212      1.00000
    151     -54.0212      1.00000
    152     -54.0205      1.00000
    153     -54.0188      1.00000
    154     -54.0187      1.00000
    155     -54.0166      1.00000
    156     -54.0164      1.00000
    157     -54.0137      1.00000
    158     -54.0135      1.00000
    159     -54.0081      1.00000
    160     -54.0070      1.00000
    161     -54.0066      1.00000
    162     -54.0066      1.00000
    163     -54.0018      1.00000
    164     -54.0014      1.00000
    165     -54.0011      1.00000
    166     -53.9997      1.00000
    167     -53.9953      1.00000
    168     -53.9947      1.00000
    169     -53.9916      1.00000
    170     -53.9901      1.00000
    171     -53.9885      1.00000
    172     -53.9876      1.00000
    173     -53.9875      1.00000
    174     -53.9874      1.00000
    175     -53.9860      1.00000
    176     -53.9857      1.00000
    177     -53.9849      1.00000
    178     -53.9795      1.00000
    179     -53.9784      1.00000
    180     -53.9783      1.00000
    181     -53.9782      1.00000
    182     -53.9753      1.00000
    183     -53.9735      1.00000
    184     -53.9705      1.00000
    185     -53.9650      1.00000
    186     -53.9642      1.00000
    187     -53.9630      1.00000
    188     -53.9614      1.00000
    189     -53.9556      1.00000
    190     -53.9523      1.00000
    191     -53.9269      1.00000
    192     -53.9142      1.00000
    193     -53.8395      1.00000
    194     -53.8266      1.00000
    195     -38.6810      1.00000
    196     -38.6758      1.00000
    197     -38.6747      1.00000
    198     -38.6694      1.00000
    199     -38.6407      1.00000
    200     -38.6359      1.00000
    201     -38.6328      1.00000
    202     -38.6293      1.00000
    203     -38.6286      1.00000
    204     -38.6282      1.00000
    205     -38.6235      1.00000
    206     -38.6228      1.00000
    207     -38.6129      1.00000
    208     -38.6066      1.00000
    209     -38.6009      1.00000
    210     -38.6009      1.00000
    211     -38.5941      1.00000
    212     -38.5940      1.00000
    213     -38.5649      1.00000
    214     -38.5602      1.00000
    215     -38.5529      1.00000
    216     -38.5521      1.00000
    217     -38.5256      1.00000
    218     -38.5256      1.00000
    219     -37.2395      1.00000
    220     -37.2332      1.00000
    221     -37.2124      1.00000
    222     -37.2057      1.00000
    223     -37.2001      1.00000
    224     -37.1972      1.00000
    225     -37.1553      1.00000
    226     -37.1501      1.00000
    227     -37.1022      1.00000
    228     -37.1010      1.00000
    229     -37.0818      1.00000
    230     -37.0797      1.00000
    231     -37.0705      1.00000
    232     -37.0692      1.00000
    233     -37.0668      1.00000
    234     -37.0656      1.00000
    235     -37.0393      1.00000
    236     -37.0351      1.00000
    237     -37.0268      1.00000
    238     -37.0262      1.00000
    239     -37.0190      1.00000
    240     -37.0180      1.00000
    241     -37.0178      1.00000
    242     -37.0160      1.00000
    243     -36.9960      1.00000
    244     -36.9940      1.00000
    245     -36.9166      1.00000
    246     -36.9132      1.00000
    247     -36.8665      1.00000
    248     -36.8656      1.00000
    249     -36.8541      1.00000
    250     -36.8515      1.00000
    251     -36.8477      1.00000
    252     -36.8459      1.00000
    253     -36.8456      1.00000
    254     -36.8434      1.00000
    255     -36.8256      1.00000
    256     -36.8254      1.00000
    257     -36.8095      1.00000
    258     -36.8090      1.00000
    259     -36.8086      1.00000
    260     -36.8077      1.00000
    261     -36.8072      1.00000
    262     -36.8066      1.00000
    263     -36.8008      1.00000
    264     -36.8004      1.00000
    265     -36.7724      1.00000
    266     -36.7703      1.00000
    267     -36.7686      1.00000
    268     -36.7683      1.00000
    269     -36.7588      1.00000
    270     -36.7563      1.00000
    271     -36.7540      1.00000
    272     -36.7518      1.00000
    273     -36.7277      1.00000
    274     -36.7272      1.00000
    275     -31.4398      1.00000
    276     -31.4394      1.00000
    277     -31.4384      1.00000
    278     -31.4383      1.00000
    279     -31.4026      1.00000
    280     -31.4025      1.00000
    281     -18.5417      1.00000
    282     -18.5364      1.00000
    283     -18.5097      1.00000
    284     -18.5043      1.00000
    285     -18.4867      1.00000
    286     -18.4815      1.00000
    287     -18.4678      1.00000
    288     -18.4636      1.00000
    289     -18.4556      1.00000
    290     -18.4497      1.00000
    291     -18.4344      1.00000
    292     -18.4298      1.00000
    293     -18.4257      1.00000
    294     -18.4211      1.00000
    295     -18.4167      1.00000
    296     -18.4139      1.00000
    297     -18.3819      1.00000
    298     -18.3774      1.00000
    299     -18.3759      1.00000
    300     -18.3746      1.00000
    301     -18.3722      1.00000
    302     -18.3709      1.00000
    303     -18.3613      1.00000
    304     -18.3595      1.00000
    305     -18.3550      1.00000
    306     -18.3535      1.00000
    307     -18.3428      1.00000
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   1451       1.1408      1.00000
   1452       1.1570      1.00000
   1453       1.1697      1.00000
   1454       1.1855      1.00000
   1455       1.1917      1.00000
   1456       1.1947      1.00000
   1457       1.2089      1.00000
   1458       1.2114      1.00000
   1459       1.2213      1.00000
   1460       1.2347      1.00000
   1461       1.2420      1.00000
   1462       1.2436      1.00000
   1463       1.2588      1.00000
   1464       1.2623      1.00000
   1465       1.2648      1.00000
   1466       1.2765      1.00000
   1467       1.2795      1.00000
   1468       1.2860      1.00000
   1469       1.2919      1.00000
   1470       1.2985      1.00000
   1471       1.3079      1.00000
   1472       1.3086      1.00000
   1473       1.3148      1.00000
   1474       1.3217      1.00000
   1475       1.3254      1.00000
   1476       1.3307      1.00000
   1477       1.3365      1.00000
   1478       1.3383      1.00000
   1479       1.3489      1.00000
   1480       1.3598      1.00000
   1481       1.3631      1.00000
   1482       1.3646      1.00000
   1483       1.3706      1.00000
   1484       1.3738      1.00000
   1485       1.3804      1.00000
   1486       1.3828      1.00000
   1487       1.3928      1.00000
   1488       1.3955      1.00000
   1489       1.4007      1.00000
   1490       1.4025      1.00000
   1491       1.4099      1.00000
   1492       1.4132      1.00000
   1493       1.4211      1.00000
   1494       1.4279      1.00000
   1495       1.4294      1.00000
   1496       1.4335      1.00000
   1497       1.4351      1.00000
   1498       1.4358      1.00000
   1499       1.4459      1.00000
   1500       1.4483      1.00000
   1501       1.4558      1.00000
   1502       1.4560      1.00000
   1503       1.4622      1.00000
   1504       1.4637      1.00000
   1505       1.4641      1.00000
   1506       1.4713      1.00000
   1507       1.4745      1.00000
   1508       1.4867      1.00000
   1509       1.4895      1.00000
   1510       1.4935      1.00000
   1511       1.4940      1.00000
   1512       1.4974      1.00000
   1513       1.5007      1.00000
   1514       1.5027      1.00000
   1515       1.5061      1.00000
   1516       1.5139      1.00000
   1517       1.5154      1.00000
   1518       1.5169      1.00000
   1519       1.5262      1.00000
   1520       1.5269      1.00000
   1521       1.5298      1.00000
   1522       1.5331      1.00000
   1523       1.5379      1.00000
   1524       1.5454      1.00000
   1525       1.5492      1.00000
   1526       1.5505      1.00000
   1527       1.5546      1.00000
   1528       1.5614      1.00000
   1529       1.5656      1.00000
   1530       1.5755      1.00000
   1531       1.5767      1.00000
   1532       1.5832      1.00000
   1533       1.5883      1.00000
   1534       1.5921      1.00000
   1535       1.5966      1.00000
   1536       1.5998      1.00000
   1537       1.6060      1.00000
   1538       1.6129      1.00000
   1539       1.6185      1.00000
   1540       1.6211      1.00000
   1541       1.6260      1.00000
   1542       1.6341      1.00000
   1543       1.6402      1.00000
   1544       1.6423      1.00000
   1545       1.6501      1.00000
   1546       1.6538      1.00000
   1547       1.6591      1.00000
   1548       1.6669      1.00000
   1549       1.6771      1.00000
   1550       1.6879      1.00000
   1551       1.6900      1.00000
   1552       1.6920      1.00000
   1553       1.7296      1.00000
   1554       1.7449      1.00000
   1555       1.7471      1.00000
   1556       1.7544      1.00000
   1557       1.7742      1.00000
   1558       1.7845      1.00000
   1559       1.7856      1.00000
   1560       1.7971      1.00000
   1561       1.8129      1.00000
   1562       1.8228      1.00000
   1563       1.8310      1.00000
   1564       1.8429      1.00000
   1565       1.8526      1.00000
   1566       1.8619      1.00000
   1567       1.8702      1.00000
   1568       1.8768      1.00000
   1569       1.8967      1.00000
   1570       1.8985      1.00000
   1571       1.9017      1.00000
   1572       1.9062      1.00000
   1573       1.9184      1.00000
   1574       1.9224      1.00000
   1575       1.9279      1.00000
   1576       1.9299      1.00000
   1577       1.9566      1.00000
   1578       1.9625      1.00000
   1579       1.9744      1.00000
   1580       1.9906      1.00000
   1581       2.0066      1.00000
   1582       2.0074      1.00000
   1583       2.0118      1.00000
   1584       2.0214      1.00000
   1585       2.0902      1.00000
   1586       2.0917      1.00000
   1587       2.1038      1.00000
   1588       2.1090      1.00000
   1589       2.1278      1.00000
   1590       2.1344      1.00000
   1591       2.1561      1.00000
   1592       2.1586      1.00000
   1593       2.1712      1.00000
   1594       2.1762      1.00000
   1595       2.1776      1.00000
   1596       2.1866      1.00000
   1597       2.1919      1.00000
   1598       2.1949      1.00000
   1599       2.1968      1.00000
   1600       2.1997      1.00000
   1601       4.5111      0.00000
   1602       4.8495      0.00000
   1603       4.8594      0.00000
   1604       4.9115      0.00000
   1605       4.9131      0.00000
   1606       4.9238      0.00000
   1607       4.9636      0.00000
   1608       4.9641      0.00000
   1609       5.2953      0.00000
   1610       5.3060      0.00000
   1611       5.3128      0.00000
   1612       5.5964      0.00000
   1613       5.6299      0.00000
   1614       5.6331      0.00000
   1615       5.6570      0.00000
   1616       5.7634      0.00000
   1617       5.7887      0.00000
   1618       5.7887      0.00000
   1619       5.8560      0.00000
   1620       5.8724      0.00000
   1621       5.8777      0.00000
   1622       5.8871      0.00000
   1623       5.9082      0.00000
   1624       5.9487      0.00000
   1625       5.9648      0.00000
   1626       6.0153      0.00000
   1627       6.0237      0.00000
   1628       6.0671      0.00000
   1629       6.0925      0.00000
   1630       6.2635      0.00000
   1631       6.3235      0.00000
   1632       6.3293      0.00000
   1633       6.3814      0.00000
   1634       6.3908      0.00000
   1635       6.4035      0.00000
   1636       6.4084      0.00000
   1637       6.4219      0.00000
   1638       6.4334      0.00000
   1639       6.4357      0.00000
   1640       6.4410      0.00000
   1641       6.5731      0.00000
   1642       6.5909      0.00000
   1643       6.5942      0.00000
   1644       6.6226      0.00000
   1645       6.6402      0.00000
   1646       6.6491      0.00000
   1647       6.6560      0.00000
   1648       6.6885      0.00000
   1649       6.7070      0.00000
   1650       6.7211      0.00000
   1651       6.7346      0.00000
   1652       6.7474      0.00000
   1653       6.7820      0.00000
   1654       6.7840      0.00000
   1655       6.7908      0.00000
   1656       6.8137      0.00000
   1657       6.8294      0.00000
   1658       6.8529      0.00000
   1659       6.8761      0.00000
   1660       6.8816      0.00000
   1661       6.8897      0.00000
   1662       6.9070      0.00000
   1663       6.9137      0.00000
   1664       6.9242      0.00000
   1665       6.9361      0.00000
   1666       6.9431      0.00000
   1667       6.9488      0.00000
   1668       6.9550      0.00000
   1669       6.9651      0.00000
   1670       6.9668      0.00000
   1671       6.9819      0.00000
   1672       6.9860      0.00000
   1673       6.9929      0.00000
   1674       7.0087      0.00000
   1675       7.0467      0.00000
   1676       7.0565      0.00000
   1677       7.0961      0.00000
   1678       7.0969      0.00000
   1679       7.1128      0.00000
   1680       7.1254      0.00000
   1681       7.1265      0.00000
   1682       7.1341      0.00000
   1683       7.1463      0.00000
   1684       7.1513      0.00000
   1685       7.1569      0.00000
   1686       7.1688      0.00000
   1687       7.1780      0.00000
   1688       7.1884      0.00000
   1689       7.1906      0.00000
   1690       7.1936      0.00000
   1691       7.2027      0.00000
   1692       7.2092      0.00000
   1693       7.2144      0.00000
   1694       7.2265      0.00000
   1695       7.2281      0.00000
   1696       7.2361      0.00000
   1697       7.2377      0.00000
   1698       7.2445      0.00000
   1699       7.2455      0.00000
   1700       7.2539      0.00000
   1701       7.2573      0.00000
   1702       7.2670      0.00000
   1703       7.2708      0.00000
   1704       7.2770      0.00000
   1705       7.2813      0.00000
   1706       7.2886      0.00000
   1707       7.4244      0.00000
   1708       7.4318      0.00000
   1709       7.4520      0.00000
   1710       7.4597      0.00000
   1711       7.4740      0.00000
   1712       7.4798      0.00000
   1713       7.4947      0.00000
   1714       7.4965      0.00000
   1715       7.4988      0.00000
   1716       7.5063      0.00000
   1717       7.5130      0.00000
   1718       7.5214      0.00000
   1719       7.5238      0.00000
   1720       7.5399      0.00000
   1721       7.5551      0.00000
   1722       7.5661      0.00000
   1723       7.5686      0.00000
   1724       7.5755      0.00000
   1725       7.5857      0.00000
   1726       7.5891      0.00000
   1727       7.5960      0.00000
   1728       7.5996      0.00000
   1729       7.6095      0.00000
   1730       7.6148      0.00000
   1731       7.6243      0.00000
   1732       7.6267      0.00000
   1733       7.6493      0.00000
   1734       7.6520      0.00000
   1735       7.6597      0.00000
   1736       7.6696      0.00000
   1737       7.6764      0.00000
   1738       7.6803      0.00000
   1739       7.6877      0.00000
   1740       7.6916      0.00000
   1741       7.6995      0.00000
   1742       7.7051      0.00000
   1743       7.7133      0.00000
   1744       7.7232      0.00000
   1745       7.7443      0.00000
   1746       7.7518      0.00000
   1747       7.7681      0.00000
   1748       7.7925      0.00000
   1749       7.7953      0.00000
   1750       7.8010      0.00000
   1751       7.8072      0.00000
   1752       7.8096      0.00000
   1753       7.8352      0.00000
   1754       7.8431      0.00000
   1755       7.8945      0.00000
   1756       7.9075      0.00000
   1757       7.9241      0.00000
   1758       7.9486      0.00000
   1759       7.9831      0.00000
   1760       7.9903      0.00000
   1761       8.0094      0.00000
   1762       8.0136      0.00000
   1763       8.0304      0.00000
   1764       8.0340      0.00000
   1765       8.0395      0.00000
   1766       8.0556      0.00000
   1767       8.0603      0.00000
   1768       8.0678      0.00000
   1769       8.0707      0.00000
   1770       8.0774      0.00000
   1771       8.0849      0.00000
   1772       8.0920      0.00000
   1773       8.1124      0.00000
   1774       8.1220      0.00000
   1775       8.1358      0.00000
   1776       8.1428      0.00000
   1777       8.1521      0.00000
   1778       8.1594      0.00000
   1779       8.1616      0.00000
   1780       8.1761      0.00000
   1781       8.1804      0.00000
   1782       8.1879      0.00000
   1783       8.1994      0.00000
   1784       8.2109      0.00000
   1785       8.2205      0.00000
   1786       8.2308      0.00000
   1787       8.2378      0.00000
   1788       8.2482      0.00000
   1789       8.2540      0.00000
   1790       8.2615      0.00000
   1791       8.2664      0.00000
   1792       8.2743      0.00000
   1793       8.2774      0.00000
   1794       8.2882      0.00000
   1795       8.3003      0.00000
   1796       8.3105      0.00000
   1797       8.3128      0.00000
   1798       8.3233      0.00000
   1799       8.3269      0.00000
   1800       8.3287      0.00000
   1801       8.3329      0.00000
   1802       8.3441      0.00000
   1803       8.3532      0.00000
   1804       8.3575      0.00000
   1805       8.3588      0.00000
   1806       8.3726      0.00000
   1807       8.3825      0.00000
   1808       8.3919      0.00000
   1809       8.4048      0.00000
   1810       8.4071      0.00000
   1811       8.4165      0.00000
   1812       8.4252      0.00000
   1813       8.4371      0.00000
   1814       8.4481      0.00000
   1815       8.4508      0.00000
   1816       8.4580      0.00000
   1817       8.4686      0.00000
   1818       8.4750      0.00000
   1819       8.4837      0.00000
   1820       8.4864      0.00000
   1821       8.5052      0.00000
   1822       8.5118      0.00000
   1823       8.5270      0.00000
   1824       8.5386      0.00000
   1825       8.5475      0.00000
   1826       8.5656      0.00000
   1827       8.5706      0.00000
   1828       8.5829      0.00000
   1829       8.5918      0.00000
   1830       8.6092      0.00000
   1831       8.6179      0.00000
   1832       8.6337      0.00000
   1833       8.6550      0.00000
   1834       8.6717      0.00000
   1835       8.6846      0.00000
   1836       8.6886      0.00000
   1837       8.6959      0.00000
   1838       8.7078      0.00000
   1839       8.7167      0.00000
   1840       8.7226      0.00000
   1841       8.7355      0.00000
   1842       8.7458      0.00000
   1843       8.7527      0.00000
   1844       8.7658      0.00000
   1845       8.7696      0.00000
   1846       8.7857      0.00000
   1847       8.7934      0.00000
   1848       8.7974      0.00000
   1849       8.8135      0.00000
   1850       8.8283      0.00000
   1851       8.8372      0.00000
   1852       8.8509      0.00000
   1853       8.8572      0.00000
   1854       8.8744      0.00000
   1855       8.8820      0.00000
   1856       8.8892      0.00000
   1857       8.9013      0.00000
   1858       8.9197      0.00000
   1859       8.9278      0.00000
   1860       8.9374      0.00000
   1861       8.9521      0.00000
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   1863       8.9751      0.00000
   1864       8.9808      0.00000
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   1867       9.0071      0.00000
   1868       9.0165      0.00000
   1869       9.0264      0.00000
   1870       9.0359      0.00000
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   1872       9.0454      0.00000
   1873       9.0611      0.00000
   1874       9.0681      0.00000
   1875       9.0833      0.00000
   1876       9.0958      0.00000
   1877       9.1036      0.00000
   1878       9.1129      0.00000
   1879       9.1185      0.00000
   1880       9.1363      0.00000
   1881       9.1456      0.00000
   1882       9.1502      0.00000
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   1884       9.1892      0.00000
   1885       9.1999      0.00000
   1886       9.2094      0.00000
   1887       9.2224      0.00000
   1888       9.2443      0.00000
   1889       9.2561      0.00000
   1890       9.2752      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0519      1.00000
      2     -55.0515      1.00000
      3     -54.2016      1.00000
      4     -54.1957      1.00000
      5     -54.1939      1.00000
      6     -54.1927      1.00000
      7     -54.1777      1.00000
      8     -54.1710      1.00000
      9     -54.1608      1.00000
     10     -54.1605      1.00000
     11     -54.1566      1.00000
     12     -54.1553      1.00000
     13     -54.1546      1.00000
     14     -54.1535      1.00000
     15     -54.1532      1.00000
     16     -54.1503      1.00000
     17     -54.1429      1.00000
     18     -54.1363      1.00000
     19     -54.1352      1.00000
     20     -54.1342      1.00000
     21     -54.1339      1.00000
     22     -54.1336      1.00000
     23     -54.1333      1.00000
     24     -54.1328      1.00000
     25     -54.1326      1.00000
     26     -54.1320      1.00000
     27     -54.1305      1.00000
     28     -54.1290      1.00000
     29     -54.1266      1.00000
     30     -54.1264      1.00000
     31     -54.1211      1.00000
     32     -54.1209      1.00000
     33     -54.1201      1.00000
     34     -54.1191      1.00000
     35     -54.1169      1.00000
     36     -54.1163      1.00000
     37     -54.1153      1.00000
     38     -54.1151      1.00000
     39     -54.1149      1.00000
     40     -54.1146      1.00000
     41     -54.1146      1.00000
     42     -54.1144      1.00000
     43     -54.1138      1.00000
     44     -54.1128      1.00000
     45     -54.1056      1.00000
     46     -54.1043      1.00000
     47     -54.0995      1.00000
     48     -54.0993      1.00000
     49     -54.0973      1.00000
     50     -54.0967      1.00000
     51     -54.0939      1.00000
     52     -54.0935      1.00000
     53     -54.0933      1.00000
     54     -54.0932      1.00000
     55     -54.0931      1.00000
     56     -54.0929      1.00000
     57     -54.0926      1.00000
     58     -54.0925      1.00000
     59     -54.0921      1.00000
     60     -54.0916      1.00000
     61     -54.0910      1.00000
     62     -54.0897      1.00000
     63     -54.0887      1.00000
     64     -54.0884      1.00000
     65     -54.0868      1.00000
     66     -54.0861      1.00000
     67     -54.0860      1.00000
     68     -54.0853      1.00000
     69     -54.0841      1.00000
     70     -54.0837      1.00000
     71     -54.0830      1.00000
     72     -54.0825      1.00000
     73     -54.0824      1.00000
     74     -54.0824      1.00000
     75     -54.0822      1.00000
     76     -54.0822      1.00000
     77     -54.0821      1.00000
     78     -54.0809      1.00000
     79     -54.0746      1.00000
     80     -54.0743      1.00000
     81     -54.0740      1.00000
     82     -54.0738      1.00000
     83     -54.0735      1.00000
     84     -54.0723      1.00000
     85     -54.0717      1.00000
     86     -54.0714      1.00000
     87     -54.0707      1.00000
     88     -54.0703      1.00000
     89     -54.0701      1.00000
     90     -54.0698      1.00000
     91     -54.0697      1.00000
     92     -54.0694      1.00000
     93     -54.0688      1.00000
     94     -54.0680      1.00000
     95     -54.0674      1.00000
     96     -54.0668      1.00000
     97     -54.0658      1.00000
     98     -54.0658      1.00000
     99     -54.0612      1.00000
    100     -54.0607      1.00000
    101     -54.0603      1.00000
    102     -54.0600      1.00000
    103     -54.0599      1.00000
    104     -54.0598      1.00000
    105     -54.0595      1.00000
    106     -54.0590      1.00000
    107     -54.0583      1.00000
    108     -54.0581      1.00000
    109     -54.0569      1.00000
    110     -54.0564      1.00000
    111     -54.0545      1.00000
    112     -54.0537      1.00000
    113     -54.0535      1.00000
    114     -54.0526      1.00000
    115     -54.0526      1.00000
    116     -54.0496      1.00000
    117     -54.0475      1.00000
    118     -54.0471      1.00000
    119     -54.0467      1.00000
    120     -54.0466      1.00000
    121     -54.0464      1.00000
    122     -54.0452      1.00000
    123     -54.0451      1.00000
    124     -54.0447      1.00000
    125     -54.0446      1.00000
    126     -54.0444      1.00000
    127     -54.0440      1.00000
    128     -54.0439      1.00000
    129     -54.0436      1.00000
    130     -54.0426      1.00000
    131     -54.0415      1.00000
    132     -54.0408      1.00000
    133     -54.0398      1.00000
    134     -54.0353      1.00000
    135     -54.0348      1.00000
    136     -54.0344      1.00000
    137     -54.0343      1.00000
    138     -54.0340      1.00000
    139     -54.0324      1.00000
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   1698       7.2474      0.00000
   1699       7.2505      0.00000
   1700       7.2591      0.00000
   1701       7.2644      0.00000
   1702       7.2649      0.00000
   1703       7.2709      0.00000
   1704       7.2753      0.00000
   1705       7.2780      0.00000
   1706       7.2888      0.00000
   1707       7.4301      0.00000
   1708       7.4369      0.00000
   1709       7.4407      0.00000
   1710       7.4531      0.00000
   1711       7.4797      0.00000
   1712       7.4808      0.00000
   1713       7.4867      0.00000
   1714       7.4917      0.00000
   1715       7.5024      0.00000
   1716       7.5114      0.00000
   1717       7.5176      0.00000
   1718       7.5201      0.00000
   1719       7.5255      0.00000
   1720       7.5377      0.00000
   1721       7.5419      0.00000
   1722       7.5455      0.00000
   1723       7.5591      0.00000
   1724       7.5765      0.00000
   1725       7.5778      0.00000
   1726       7.5902      0.00000
   1727       7.5919      0.00000
   1728       7.6094      0.00000
   1729       7.6116      0.00000
   1730       7.6221      0.00000
   1731       7.6330      0.00000
   1732       7.6364      0.00000
   1733       7.6466      0.00000
   1734       7.6516      0.00000
   1735       7.6596      0.00000
   1736       7.6675      0.00000
   1737       7.6713      0.00000
   1738       7.6767      0.00000
   1739       7.6824      0.00000
   1740       7.6876      0.00000
   1741       7.6973      0.00000
   1742       7.7167      0.00000
   1743       7.7207      0.00000
   1744       7.7264      0.00000
   1745       7.7371      0.00000
   1746       7.7389      0.00000
   1747       7.7507      0.00000
   1748       7.7537      0.00000
   1749       7.7640      0.00000
   1750       7.7899      0.00000
   1751       7.8088      0.00000
   1752       7.8128      0.00000
   1753       7.8260      0.00000
   1754       7.8730      0.00000
   1755       7.9232      0.00000
   1756       7.9350      0.00000
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   1758       7.9614      0.00000
   1759       7.9893      0.00000
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   1761       8.0153      0.00000
   1762       8.0207      0.00000
   1763       8.0269      0.00000
   1764       8.0343      0.00000
   1765       8.0475      0.00000
   1766       8.0588      0.00000
   1767       8.0622      0.00000
   1768       8.0730      0.00000
   1769       8.0865      0.00000
   1770       8.0903      0.00000
   1771       8.1017      0.00000
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   1773       8.1216      0.00000
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   1776       8.1427      0.00000
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   1890       9.2640      0.00000

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   1530       1.5726      1.00000
   1531       1.5800      1.00000
   1532       1.5829      1.00000
   1533       1.5871      1.00000
   1534       1.5893      1.00000
   1535       1.5977      1.00000
   1536       1.5984      1.00000
   1537       1.6081      1.00000
   1538       1.6093      1.00000
   1539       1.6184      1.00000
   1540       1.6199      1.00000
   1541       1.6248      1.00000
   1542       1.6332      1.00000
   1543       1.6343      1.00000
   1544       1.6432      1.00000
   1545       1.6545      1.00000
   1546       1.6574      1.00000
   1547       1.6580      1.00000
   1548       1.6675      1.00000
   1549       1.6807      1.00000
   1550       1.6846      1.00000
   1551       1.6898      1.00000
   1552       1.6934      1.00000
   1553       1.7306      1.00000
   1554       1.7359      1.00000
   1555       1.7466      1.00000
   1556       1.7576      1.00000
   1557       1.7760      1.00000
   1558       1.7842      1.00000
   1559       1.7848      1.00000
   1560       1.7945      1.00000
   1561       1.8124      1.00000
   1562       1.8220      1.00000
   1563       1.8350      1.00000
   1564       1.8471      1.00000
   1565       1.8561      1.00000
   1566       1.8626      1.00000
   1567       1.8660      1.00000
   1568       1.8754      1.00000
   1569       1.8869      1.00000
   1570       1.8908      1.00000
   1571       1.9031      1.00000
   1572       1.9084      1.00000
   1573       1.9203      1.00000
   1574       1.9210      1.00000
   1575       1.9298      1.00000
   1576       1.9376      1.00000
   1577       1.9667      1.00000
   1578       1.9693      1.00000
   1579       1.9743      1.00000
   1580       1.9829      1.00000
   1581       1.9993      1.00000
   1582       2.0106      1.00000
   1583       2.0145      1.00000
   1584       2.0172      1.00000
   1585       2.0792      1.00000
   1586       2.0961      1.00000
   1587       2.1058      1.00000
   1588       2.1126      1.00000
   1589       2.1303      1.00000
   1590       2.1421      1.00000
   1591       2.1431      1.00000
   1592       2.1578      1.00000
   1593       2.1705      1.00000
   1594       2.1776      1.00000
   1595       2.1816      1.00000
   1596       2.1883      1.00000
   1597       2.1894      1.00000
   1598       2.1947      1.00000
   1599       2.1970      1.00000
   1600       2.1990      1.00000
   1601       4.5027      0.00000
   1602       4.8501      0.00000
   1603       4.8596      0.00000
   1604       4.9166      0.00000
   1605       4.9174      0.00000
   1606       4.9429      0.00000
   1607       4.9646      0.00000
   1608       4.9697      0.00000
   1609       5.2832      0.00000
   1610       5.2881      0.00000
   1611       5.3276      0.00000
   1612       5.5693      0.00000
   1613       5.5901      0.00000
   1614       5.6117      0.00000
   1615       5.6175      0.00000
   1616       5.7636      0.00000
   1617       5.8008      0.00000
   1618       5.8329      0.00000
   1619       5.8502      0.00000
   1620       5.8666      0.00000
   1621       5.8739      0.00000
   1622       5.9052      0.00000
   1623       5.9263      0.00000
   1624       5.9515      0.00000
   1625       6.0309      0.00000
   1626       6.0318      0.00000
   1627       6.0505      0.00000
   1628       6.0724      0.00000
   1629       6.1556      0.00000
   1630       6.2637      0.00000
   1631       6.3038      0.00000
   1632       6.3183      0.00000
   1633       6.3498      0.00000
   1634       6.3614      0.00000
   1635       6.3724      0.00000
   1636       6.3745      0.00000
   1637       6.4040      0.00000
   1638       6.4250      0.00000
   1639       6.4415      0.00000
   1640       6.4537      0.00000
   1641       6.5380      0.00000
   1642       6.5443      0.00000
   1643       6.5914      0.00000
   1644       6.6399      0.00000
   1645       6.6548      0.00000
   1646       6.6618      0.00000
   1647       6.6695      0.00000
   1648       6.6853      0.00000
   1649       6.6864      0.00000
   1650       6.7094      0.00000
   1651       6.7105      0.00000
   1652       6.7400      0.00000
   1653       6.8197      0.00000
   1654       6.8252      0.00000
   1655       6.8310      0.00000
   1656       6.8449      0.00000
   1657       6.8490      0.00000
   1658       6.8615      0.00000
   1659       6.8710      0.00000
   1660       6.8773      0.00000
   1661       6.8819      0.00000
   1662       6.8947      0.00000
   1663       6.9000      0.00000
   1664       6.9234      0.00000
   1665       6.9349      0.00000
   1666       6.9440      0.00000
   1667       6.9474      0.00000
   1668       6.9558      0.00000
   1669       6.9677      0.00000
   1670       6.9718      0.00000
   1671       6.9767      0.00000
   1672       6.9779      0.00000
   1673       6.9899      0.00000
   1674       6.9938      0.00000
   1675       7.0173      0.00000
   1676       7.0519      0.00000
   1677       7.0835      0.00000
   1678       7.0883      0.00000
   1679       7.1283      0.00000
   1680       7.1300      0.00000
   1681       7.1366      0.00000
   1682       7.1474      0.00000
   1683       7.1559      0.00000
   1684       7.1595      0.00000
   1685       7.1660      0.00000
   1686       7.1668      0.00000
   1687       7.1726      0.00000
   1688       7.1907      0.00000
   1689       7.1909      0.00000
   1690       7.2027      0.00000
   1691       7.2064      0.00000
   1692       7.2155      0.00000
   1693       7.2193      0.00000
   1694       7.2221      0.00000
   1695       7.2276      0.00000
   1696       7.2377      0.00000
   1697       7.2403      0.00000
   1698       7.2463      0.00000
   1699       7.2491      0.00000
   1700       7.2548      0.00000
   1701       7.2599      0.00000
   1702       7.2648      0.00000
   1703       7.2696      0.00000
   1704       7.2781      0.00000
   1705       7.2814      0.00000
   1706       7.2933      0.00000
   1707       7.4115      0.00000
   1708       7.4160      0.00000
   1709       7.4399      0.00000
   1710       7.4523      0.00000
   1711       7.4694      0.00000
   1712       7.4885      0.00000
   1713       7.4946      0.00000
   1714       7.4959      0.00000
   1715       7.5021      0.00000
   1716       7.5061      0.00000
   1717       7.5186      0.00000
   1718       7.5276      0.00000
   1719       7.5315      0.00000
   1720       7.5375      0.00000
   1721       7.5433      0.00000
   1722       7.5459      0.00000
   1723       7.5596      0.00000
   1724       7.5809      0.00000
   1725       7.5848      0.00000
   1726       7.5938      0.00000
   1727       7.6023      0.00000
   1728       7.6040      0.00000
   1729       7.6213      0.00000
   1730       7.6232      0.00000
   1731       7.6298      0.00000
   1732       7.6429      0.00000
   1733       7.6449      0.00000
   1734       7.6490      0.00000
   1735       7.6648      0.00000
   1736       7.6670      0.00000
   1737       7.6717      0.00000
   1738       7.6785      0.00000
   1739       7.6862      0.00000
   1740       7.6925      0.00000
   1741       7.7025      0.00000
   1742       7.7079      0.00000
   1743       7.7197      0.00000
   1744       7.7232      0.00000
   1745       7.7292      0.00000
   1746       7.7362      0.00000
   1747       7.7374      0.00000
   1748       7.7518      0.00000
   1749       7.7723      0.00000
   1750       7.7925      0.00000
   1751       7.7952      0.00000
   1752       7.8082      0.00000
   1753       7.8151      0.00000
   1754       7.8836      0.00000
   1755       7.9327      0.00000
   1756       7.9365      0.00000
   1757       7.9655      0.00000
   1758       7.9760      0.00000
   1759       7.9857      0.00000
   1760       7.9899      0.00000
   1761       8.0078      0.00000
   1762       8.0159      0.00000
   1763       8.0204      0.00000
   1764       8.0354      0.00000
   1765       8.0462      0.00000
   1766       8.0570      0.00000
   1767       8.0626      0.00000
   1768       8.0774      0.00000
   1769       8.0877      0.00000
   1770       8.0988      0.00000
   1771       8.1033      0.00000
   1772       8.1125      0.00000
   1773       8.1149      0.00000
   1774       8.1280      0.00000
   1775       8.1381      0.00000
   1776       8.1477      0.00000
   1777       8.1534      0.00000
   1778       8.1591      0.00000
   1779       8.1643      0.00000
   1780       8.1690      0.00000
   1781       8.1770      0.00000
   1782       8.1846      0.00000
   1783       8.1947      0.00000
   1784       8.2010      0.00000
   1785       8.2066      0.00000
   1786       8.2107      0.00000
   1787       8.2175      0.00000
   1788       8.2295      0.00000
   1789       8.2346      0.00000
   1790       8.2408      0.00000
   1791       8.2508      0.00000
   1792       8.2562      0.00000
   1793       8.2611      0.00000
   1794       8.2735      0.00000
   1795       8.2807      0.00000
   1796       8.2906      0.00000
   1797       8.2993      0.00000
   1798       8.3056      0.00000
   1799       8.3097      0.00000
   1800       8.3185      0.00000
   1801       8.3270      0.00000
   1802       8.3348      0.00000
   1803       8.3430      0.00000
   1804       8.3498      0.00000
   1805       8.3603      0.00000
   1806       8.3721      0.00000
   1807       8.3773      0.00000
   1808       8.3858      0.00000
   1809       8.3975      0.00000
   1810       8.4059      0.00000
   1811       8.4127      0.00000
   1812       8.4230      0.00000
   1813       8.4328      0.00000
   1814       8.4460      0.00000
   1815       8.4580      0.00000
   1816       8.4717      0.00000
   1817       8.4877      0.00000
   1818       8.4943      0.00000
   1819       8.5021      0.00000
   1820       8.5165      0.00000
   1821       8.5299      0.00000
   1822       8.5422      0.00000
   1823       8.5554      0.00000
   1824       8.5680      0.00000
   1825       8.5805      0.00000
   1826       8.5894      0.00000
   1827       8.6091      0.00000
   1828       8.6110      0.00000
   1829       8.6232      0.00000
   1830       8.6332      0.00000
   1831       8.6372      0.00000
   1832       8.6502      0.00000
   1833       8.6620      0.00000
   1834       8.6709      0.00000
   1835       8.6810      0.00000
   1836       8.6882      0.00000
   1837       8.7008      0.00000
   1838       8.7053      0.00000
   1839       8.7161      0.00000
   1840       8.7268      0.00000
   1841       8.7369      0.00000
   1842       8.7462      0.00000
   1843       8.7515      0.00000
   1844       8.7586      0.00000
   1845       8.7822      0.00000
   1846       8.7929      0.00000
   1847       8.7971      0.00000
   1848       8.8059      0.00000
   1849       8.8171      0.00000
   1850       8.8325      0.00000
   1851       8.8433      0.00000
   1852       8.8508      0.00000
   1853       8.8584      0.00000
   1854       8.8715      0.00000
   1855       8.8794      0.00000
   1856       8.8856      0.00000
   1857       8.9031      0.00000
   1858       8.9101      0.00000
   1859       8.9230      0.00000
   1860       8.9387      0.00000
   1861       8.9460      0.00000
   1862       8.9584      0.00000
   1863       8.9697      0.00000
   1864       8.9782      0.00000
   1865       8.9809      0.00000
   1866       8.9960      0.00000
   1867       9.0064      0.00000
   1868       9.0094      0.00000
   1869       9.0236      0.00000
   1870       9.0368      0.00000
   1871       9.0488      0.00000
   1872       9.0552      0.00000
   1873       9.0677      0.00000
   1874       9.0817      0.00000
   1875       9.0889      0.00000
   1876       9.0981      0.00000
   1877       9.1103      0.00000
   1878       9.1205      0.00000
   1879       9.1329      0.00000
   1880       9.1437      0.00000
   1881       9.1496      0.00000
   1882       9.1677      0.00000
   1883       9.1763      0.00000
   1884       9.1887      0.00000
   1885       9.2017      0.00000
   1886       9.2127      0.00000
   1887       9.2183      0.00000
   1888       9.2355      0.00000
   1889       9.2491      0.00000
   1890       9.2764      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9433      1.00000
      2     -54.9427      1.00000
      3     -49.7744      1.00000
      4     -49.7691      1.00000
      5     -49.7625      1.00000
      6     -49.7620      1.00000
      7     -49.7612      1.00000
      8     -49.7549      1.00000
      9     -49.7136      1.00000
     10     -49.7071      1.00000
     11     -49.7036      1.00000
     12     -49.7013      1.00000
     13     -49.7011      1.00000
     14     -49.7002      1.00000
     15     -49.6996      1.00000
     16     -49.6963      1.00000
     17     -49.6879      1.00000
     18     -49.6825      1.00000
     19     -49.6777      1.00000
     20     -49.6767      1.00000
     21     -49.6738      1.00000
     22     -49.6676      1.00000
     23     -49.6606      1.00000
     24     -49.6603      1.00000
     25     -49.6510      1.00000
     26     -49.6507      1.00000
     27     -49.6475      1.00000
     28     -49.6378      1.00000
     29     -49.6369      1.00000
     30     -49.6357      1.00000
     31     -49.6300      1.00000
     32     -49.6298      1.00000
     33     -49.6295      1.00000
     34     -49.6278      1.00000
     35     -49.6261      1.00000
     36     -49.6256      1.00000
     37     -49.6253      1.00000
     38     -49.6252      1.00000
     39     -49.6251      1.00000
     40     -49.6244      1.00000
     41     -49.6226      1.00000
     42     -49.6224      1.00000
     43     -49.6197      1.00000
     44     -49.6194      1.00000
     45     -49.6188      1.00000
     46     -49.6185      1.00000
     47     -49.6183      1.00000
     48     -49.6177      1.00000
     49     -49.6110      1.00000
     50     -49.6110      1.00000
     51     -49.6106      1.00000
     52     -49.6104      1.00000
     53     -49.6072      1.00000
     54     -49.6064      1.00000
     55     -49.6059      1.00000
     56     -49.6053      1.00000
     57     -49.6050      1.00000
     58     -49.6040      1.00000
     59     -49.6038      1.00000
     60     -49.6034      1.00000
     61     -49.6028      1.00000
     62     -49.5995      1.00000
     63     -49.5988      1.00000
     64     -49.5987      1.00000
     65     -49.5983      1.00000
     66     -49.5977      1.00000
     67     -49.5974      1.00000
     68     -49.5935      1.00000
     69     -49.5923      1.00000
     70     -49.5920      1.00000
     71     -49.5918      1.00000
     72     -49.5912      1.00000
     73     -49.5907      1.00000
     74     -49.5904      1.00000
     75     -49.5861      1.00000
     76     -49.5858      1.00000
     77     -49.5852      1.00000
     78     -49.5844      1.00000
     79     -49.5840      1.00000
     80     -49.5837      1.00000
     81     -49.5834      1.00000
     82     -49.5833      1.00000
     83     -49.5832      1.00000
     84     -49.5828      1.00000
     85     -49.5813      1.00000
     86     -49.5805      1.00000
     87     -49.5803      1.00000
     88     -49.5801      1.00000
     89     -49.5799      1.00000
     90     -49.5797      1.00000
     91     -49.5797      1.00000
     92     -49.5797      1.00000
     93     -49.5792      1.00000
     94     -49.5792      1.00000
     95     -49.5768      1.00000
     96     -49.5766      1.00000
     97     -49.5760      1.00000
     98     -49.5754      1.00000
     99     -49.5749      1.00000
    100     -49.5736      1.00000
    101     -49.5736      1.00000
    102     -49.5733      1.00000
    103     -49.5706      1.00000
    104     -49.5697      1.00000
    105     -49.5692      1.00000
    106     -49.5682      1.00000
    107     -49.5678      1.00000
    108     -49.5677      1.00000
    109     -49.5674      1.00000
    110     -49.5665      1.00000
    111     -49.5664      1.00000
    112     -49.5664      1.00000
    113     -49.5649      1.00000
    114     -49.5641      1.00000
    115     -49.5638      1.00000
    116     -49.5627      1.00000
    117     -49.5623      1.00000
    118     -49.5613      1.00000
    119     -49.5609      1.00000
    120     -49.5605      1.00000
    121     -49.5587      1.00000
    122     -49.5582      1.00000
    123     -49.5578      1.00000
    124     -49.5577      1.00000
    125     -49.5543      1.00000
    126     -49.5540      1.00000
    127     -49.5536      1.00000
    128     -49.5535      1.00000
    129     -49.5533      1.00000
    130     -49.5531      1.00000
    131     -49.5531      1.00000
    132     -49.5521      1.00000
    133     -49.5512      1.00000
    134     -49.5507      1.00000
    135     -49.5503      1.00000
    136     -49.5496      1.00000
    137     -49.5493      1.00000
    138     -49.5487      1.00000
    139     -49.5481      1.00000
    140     -49.5455      1.00000
    141     -49.5455      1.00000
    142     -49.5445      1.00000
    143     -49.5425      1.00000
    144     -49.5424      1.00000
    145     -49.5417      1.00000
    146     -49.5410      1.00000
    147     -49.5406      1.00000
    148     -49.5405      1.00000
    149     -49.5380      1.00000
    150     -49.5376      1.00000
    151     -49.5346      1.00000
    152     -49.5346      1.00000
    153     -49.5338      1.00000
    154     -49.5337      1.00000
    155     -49.5329      1.00000
    156     -49.5327      1.00000
    157     -49.5325      1.00000
    158     -49.5309      1.00000
    159     -49.5305      1.00000
    160     -49.5294      1.00000
    161     -49.5280      1.00000
    162     -49.5273      1.00000
    163     -49.5267      1.00000
    164     -49.5265      1.00000
    165     -49.5262      1.00000
    166     -49.5262      1.00000
    167     -49.5248      1.00000
    168     -49.5246      1.00000
    169     -49.5241      1.00000
    170     -49.5221      1.00000
    171     -49.5211      1.00000
    172     -49.5207      1.00000
    173     -49.5203      1.00000
    174     -49.5190      1.00000
    175     -49.5182      1.00000
    176     -49.5179      1.00000
    177     -49.5177      1.00000
    178     -49.5163      1.00000
    179     -49.5136      1.00000
    180     -49.5132      1.00000
    181     -49.5086      1.00000
    182     -49.5074      1.00000
    183     -49.4976      1.00000
    184     -49.4936      1.00000
    185     -49.4923      1.00000
    186     -49.4900      1.00000
    187     -49.4875      1.00000
    188     -49.4849      1.00000
    189     -49.4827      1.00000
    190     -49.4817      1.00000
    191     -49.4815      1.00000
    192     -49.4706      1.00000
    193     -49.4250      1.00000
    194     -49.4126      1.00000
    195     -38.6715      1.00000
    196     -38.6652      1.00000
    197     -38.6652      1.00000
    198     -38.6589      1.00000
    199     -38.6312      1.00000
    200     -38.6264      1.00000
    201     -38.6230      1.00000
    202     -38.6195      1.00000
    203     -38.6187      1.00000
    204     -38.6183      1.00000
    205     -38.6135      1.00000
    206     -38.6128      1.00000
    207     -38.6055      1.00000
    208     -38.5991      1.00000
    209     -38.5912      1.00000
    210     -38.5912      1.00000
    211     -38.5841      1.00000
    212     -38.5841      1.00000
    213     -38.5577      1.00000
    214     -38.5530      1.00000
    215     -38.5454      1.00000
    216     -38.5447      1.00000
    217     -38.5182      1.00000
    218     -38.5182      1.00000
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   1579       4.7290      0.00000
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   1585       4.8318      0.00000
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   1587       4.8496      0.00000
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   1589       4.8737      0.00000
   1590       4.8755      0.00000
   1591       4.8937      0.00000
   1592       4.9024      0.00000
   1593       4.9092      0.00000
   1594       4.9307      0.00000
   1595       4.9445      0.00000
   1596       4.9467      0.00000
   1597       4.9541      0.00000
   1598       4.9579      0.00000
   1599       4.9712      0.00000
   1600       4.9726      0.00000
   1601       5.0125      0.00000
   1602       5.1930      0.00000
   1603       5.2167      0.00000
   1604       5.2261      0.00000
   1605       5.2374      0.00000
   1606       5.2767      0.00000
   1607       5.2893      0.00000
   1608       5.2969      0.00000
   1609       5.6041      0.00000
   1610       5.6162      0.00000
   1611       5.6255      0.00000
   1612       5.8692      0.00000
   1613       5.9003      0.00000
   1614       5.9062      0.00000
   1615       5.9274      0.00000
   1616       5.9940      0.00000
   1617       6.0069      0.00000
   1618       6.0155      0.00000
   1619       6.0868      0.00000
   1620       6.1098      0.00000
   1621       6.1290      0.00000
   1622       6.1342      0.00000
   1623       6.1664      0.00000
   1624       6.1974      0.00000
   1625       6.2646      0.00000
   1626       6.2710      0.00000
   1627       6.3366      0.00000
   1628       6.3415      0.00000
   1629       6.3882      0.00000
   1630       6.5508      0.00000
   1631       6.5710      0.00000
   1632       6.5790      0.00000
   1633       6.5840      0.00000
   1634       6.5915      0.00000
   1635       6.6050      0.00000
   1636       6.6164      0.00000
   1637       6.6304      0.00000
   1638       6.6347      0.00000
   1639       6.6400      0.00000
   1640       6.6616      0.00000
   1641       6.7715      0.00000
   1642       6.7845      0.00000
   1643       6.7949      0.00000
   1644       6.7966      0.00000
   1645       6.8184      0.00000
   1646       6.8210      0.00000
   1647       6.8401      0.00000
   1648       6.8703      0.00000
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   1650       6.8952      0.00000
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   1655       6.9524      0.00000
   1656       6.9535      0.00000
   1657       6.9630      0.00000
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   1659       7.0240      0.00000
   1660       7.0380      0.00000
   1661       7.0415      0.00000
   1662       7.0477      0.00000
   1663       7.0530      0.00000
   1664       7.0547      0.00000
   1665       7.0689      0.00000
   1666       7.0705      0.00000
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   1668       7.0953      0.00000
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   1670       7.1101      0.00000
   1671       7.1148      0.00000
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   1674       7.1427      0.00000
   1675       7.2243      0.00000
   1676       7.2414      0.00000
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   1753       8.0101      0.00000
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   1827       8.7503      0.00000
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   1847       8.9704      0.00000
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   1849       8.9886      0.00000
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   1889       9.3823      0.00000
   1890       9.3928      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9433      1.00000
      2     -54.9427      1.00000
      3     -49.7744      1.00000
      4     -49.7691      1.00000
      5     -49.7625      1.00000
      6     -49.7620      1.00000
      7     -49.7612      1.00000
      8     -49.7549      1.00000
      9     -49.7136      1.00000
     10     -49.7070      1.00000
     11     -49.7036      1.00000
     12     -49.7013      1.00000
     13     -49.7011      1.00000
     14     -49.7002      1.00000
     15     -49.6996      1.00000
     16     -49.6963      1.00000
     17     -49.6879      1.00000
     18     -49.6825      1.00000
     19     -49.6777      1.00000
     20     -49.6767      1.00000
     21     -49.6738      1.00000
     22     -49.6676      1.00000
     23     -49.6606      1.00000
     24     -49.6603      1.00000
     25     -49.6510      1.00000
     26     -49.6507      1.00000
     27     -49.6475      1.00000
     28     -49.6378      1.00000
     29     -49.6369      1.00000
     30     -49.6357      1.00000
     31     -49.6300      1.00000
     32     -49.6298      1.00000
     33     -49.6295      1.00000
     34     -49.6278      1.00000
     35     -49.6261      1.00000
     36     -49.6256      1.00000
     37     -49.6253      1.00000
     38     -49.6252      1.00000
     39     -49.6251      1.00000
     40     -49.6244      1.00000
     41     -49.6226      1.00000
     42     -49.6224      1.00000
     43     -49.6197      1.00000
     44     -49.6194      1.00000
     45     -49.6188      1.00000
     46     -49.6185      1.00000
     47     -49.6183      1.00000
     48     -49.6177      1.00000
     49     -49.6110      1.00000
     50     -49.6110      1.00000
     51     -49.6106      1.00000
     52     -49.6104      1.00000
     53     -49.6072      1.00000
     54     -49.6064      1.00000
     55     -49.6059      1.00000
     56     -49.6053      1.00000
     57     -49.6050      1.00000
     58     -49.6040      1.00000
     59     -49.6038      1.00000
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   1635       6.6003      0.00000
   1636       6.6068      0.00000
   1637       6.6270      0.00000
   1638       6.6414      0.00000
   1639       6.6441      0.00000
   1640       6.6801      0.00000
   1641       6.7238      0.00000
   1642       6.7620      0.00000
   1643       6.7800      0.00000
   1644       6.8156      0.00000
   1645       6.8194      0.00000
   1646       6.8317      0.00000
   1647       6.8411      0.00000
   1648       6.8514      0.00000
   1649       6.8701      0.00000
   1650       6.8791      0.00000
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   1653       6.9456      0.00000
   1654       6.9685      0.00000
   1655       6.9749      0.00000
   1656       6.9964      0.00000
   1657       6.9974      0.00000
   1658       7.0073      0.00000
   1659       7.0167      0.00000
   1660       7.0318      0.00000
   1661       7.0334      0.00000
   1662       7.0432      0.00000
   1663       7.0583      0.00000
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   1665       7.0704      0.00000
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   1668       7.0863      0.00000
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   1700       7.3953      0.00000
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   1474       4.0913      0.00000
   1475       4.0997      0.00000
   1476       4.1033      0.00000
   1477       4.1092      0.00000
   1478       4.1111      0.00000
   1479       4.1176      0.00000
   1480       4.1206      0.00000
   1481       4.1254      0.00000
   1482       4.1261      0.00000
   1483       4.1287      0.00000
   1484       4.1353      0.00000
   1485       4.1365      0.00000
   1486       4.1406      0.00000
   1487       4.1412      0.00000
   1488       4.1453      0.00000
   1489       4.1497      0.00000
   1490       4.1540      0.00000
   1491       4.1542      0.00000
   1492       4.1557      0.00000
   1493       4.1605      0.00000
   1494       4.1644      0.00000
   1495       4.1659      0.00000
   1496       4.1694      0.00000
   1497       4.1721      0.00000
   1498       4.1749      0.00000
   1499       4.1765      0.00000
   1500       4.1801      0.00000
   1501       4.1878      0.00000
   1502       4.1915      0.00000
   1503       4.1948      0.00000
   1504       4.1977      0.00000
   1505       4.2008      0.00000
   1506       4.2096      0.00000
   1507       4.2111      0.00000
   1508       4.2172      0.00000
   1509       4.2184      0.00000
   1510       4.2216      0.00000
   1511       4.2282      0.00000
   1512       4.2316      0.00000
   1513       4.2379      0.00000
   1514       4.2437      0.00000
   1515       4.2473      0.00000
   1516       4.2510      0.00000
   1517       4.2550      0.00000
   1518       4.2615      0.00000
   1519       4.2642      0.00000
   1520       4.2718      0.00000
   1521       4.2731      0.00000
   1522       4.2820      0.00000
   1523       4.2893      0.00000
   1524       4.3014      0.00000
   1525       4.3044      0.00000
   1526       4.3144      0.00000
   1527       4.3229      0.00000
   1528       4.3257      0.00000
   1529       4.3281      0.00000
   1530       4.3361      0.00000
   1531       4.3468      0.00000
   1532       4.3556      0.00000
   1533       4.3569      0.00000
   1534       4.3695      0.00000
   1535       4.3774      0.00000
   1536       4.3891      0.00000
   1537       4.3918      0.00000
   1538       4.3980      0.00000
   1539       4.4025      0.00000
   1540       4.4050      0.00000
   1541       4.4068      0.00000
   1542       4.4140      0.00000
   1543       4.4150      0.00000
   1544       4.4178      0.00000
   1545       4.4190      0.00000
   1546       4.4276      0.00000
   1547       4.4358      0.00000
   1548       4.4365      0.00000
   1549       4.4374      0.00000
   1550       4.4449      0.00000
   1551       4.4473      0.00000
   1552       4.4659      0.00000
   1553       4.5150      0.00000
   1554       4.5268      0.00000
   1555       4.5319      0.00000
   1556       4.5432      0.00000
   1557       4.5462      0.00000
   1558       4.5554      0.00000
   1559       4.5662      0.00000
   1560       4.5717      0.00000
   1561       4.5730      0.00000
   1562       4.5826      0.00000
   1563       4.5936      0.00000
   1564       4.5981      0.00000
   1565       4.6144      0.00000
   1566       4.6168      0.00000
   1567       4.6211      0.00000
   1568       4.6369      0.00000
   1569       4.6440      0.00000
   1570       4.6544      0.00000
   1571       4.6661      0.00000
   1572       4.6690      0.00000
   1573       4.6849      0.00000
   1574       4.6932      0.00000
   1575       4.6969      0.00000
   1576       4.7025      0.00000
   1577       4.7236      0.00000
   1578       4.7250      0.00000
   1579       4.7259      0.00000
   1580       4.7392      0.00000
   1581       4.7451      0.00000
   1582       4.7481      0.00000
   1583       4.7507      0.00000
   1584       4.7692      0.00000
   1585       4.8265      0.00000
   1586       4.8283      0.00000
   1587       4.8522      0.00000
   1588       4.8618      0.00000
   1589       4.8687      0.00000
   1590       4.8861      0.00000
   1591       4.8882      0.00000
   1592       4.8907      0.00000
   1593       4.9063      0.00000
   1594       4.9396      0.00000
   1595       4.9453      0.00000
   1596       4.9525      0.00000
   1597       4.9532      0.00000
   1598       4.9605      0.00000
   1599       4.9677      0.00000
   1600       4.9712      0.00000
   1601       5.0149      0.00000
   1602       5.1960      0.00000
   1603       5.2158      0.00000
   1604       5.2250      0.00000
   1605       5.2385      0.00000
   1606       5.2862      0.00000
   1607       5.2918      0.00000
   1608       5.3177      0.00000
   1609       5.5920      0.00000
   1610       5.5961      0.00000
   1611       5.6386      0.00000
   1612       5.8383      0.00000
   1613       5.8536      0.00000
   1614       5.8797      0.00000
   1615       5.8854      0.00000
   1616       5.9939      0.00000
   1617       6.0339      0.00000
   1618       6.0671      0.00000
   1619       6.1054      0.00000
   1620       6.1181      0.00000
   1621       6.1328      0.00000
   1622       6.1462      0.00000
   1623       6.1852      0.00000
   1624       6.2355      0.00000
   1625       6.2702      0.00000
   1626       6.3330      0.00000
   1627       6.3342      0.00000
   1628       6.3411      0.00000
   1629       6.3846      0.00000
   1630       6.5124      0.00000
   1631       6.5370      0.00000
   1632       6.5777      0.00000
   1633       6.5790      0.00000
   1634       6.5910      0.00000
   1635       6.5935      0.00000
   1636       6.5995      0.00000
   1637       6.6127      0.00000
   1638       6.6347      0.00000
   1639       6.6422      0.00000
   1640       6.6768      0.00000
   1641       6.7390      0.00000
   1642       6.7456      0.00000
   1643       6.7889      0.00000
   1644       6.8147      0.00000
   1645       6.8188      0.00000
   1646       6.8275      0.00000
   1647       6.8465      0.00000
   1648       6.8585      0.00000
   1649       6.8660      0.00000
   1650       6.8800      0.00000
   1651       6.8985      0.00000
   1652       6.9250      0.00000
   1653       6.9626      0.00000
   1654       6.9752      0.00000
   1655       6.9757      0.00000
   1656       6.9865      0.00000
   1657       7.0014      0.00000
   1658       7.0079      0.00000
   1659       7.0147      0.00000
   1660       7.0227      0.00000
   1661       7.0375      0.00000
   1662       7.0386      0.00000
   1663       7.0488      0.00000
   1664       7.0535      0.00000
   1665       7.0709      0.00000
   1666       7.0726      0.00000
   1667       7.0812      0.00000
   1668       7.0921      0.00000
   1669       7.1002      0.00000
   1670       7.1019      0.00000
   1671       7.1065      0.00000
   1672       7.1191      0.00000
   1673       7.1255      0.00000
   1674       7.1301      0.00000
   1675       7.2225      0.00000
   1676       7.2372      0.00000
   1677       7.2505      0.00000
   1678       7.2517      0.00000
   1679       7.2665      0.00000
   1680       7.2754      0.00000
   1681       7.2765      0.00000
   1682       7.2803      0.00000
   1683       7.2884      0.00000
   1684       7.2936      0.00000
   1685       7.3006      0.00000
   1686       7.3079      0.00000
   1687       7.3129      0.00000
   1688       7.3245      0.00000
   1689       7.3249      0.00000
   1690       7.3363      0.00000
   1691       7.3412      0.00000
   1692       7.3563      0.00000
   1693       7.3595      0.00000
   1694       7.3723      0.00000
   1695       7.3746      0.00000
   1696       7.3798      0.00000
   1697       7.3845      0.00000
   1698       7.3872      0.00000
   1699       7.3939      0.00000
   1700       7.3970      0.00000
   1701       7.4055      0.00000
   1702       7.4093      0.00000
   1703       7.4122      0.00000
   1704       7.4219      0.00000
   1705       7.4374      0.00000
   1706       7.4399      0.00000
   1707       7.6013      0.00000
   1708       7.6061      0.00000
   1709       7.6232      0.00000
   1710       7.6357      0.00000
   1711       7.6476      0.00000
   1712       7.6636      0.00000
   1713       7.6748      0.00000
   1714       7.6833      0.00000
   1715       7.6897      0.00000
   1716       7.6951      0.00000
   1717       7.7021      0.00000
   1718       7.7084      0.00000
   1719       7.7159      0.00000
   1720       7.7186      0.00000
   1721       7.7321      0.00000
   1722       7.7372      0.00000
   1723       7.7465      0.00000
   1724       7.7692      0.00000
   1725       7.7727      0.00000
   1726       7.7777      0.00000
   1727       7.7945      0.00000
   1728       7.7978      0.00000
   1729       7.8036      0.00000
   1730       7.8088      0.00000
   1731       7.8096      0.00000
   1732       7.8141      0.00000
   1733       7.8176      0.00000
   1734       7.8247      0.00000
   1735       7.8347      0.00000
   1736       7.8398      0.00000
   1737       7.8424      0.00000
   1738       7.8518      0.00000
   1739       7.8569      0.00000
   1740       7.8666      0.00000
   1741       7.8700      0.00000
   1742       7.8720      0.00000
   1743       7.8867      0.00000
   1744       7.8933      0.00000
   1745       7.8973      0.00000
   1746       7.9037      0.00000
   1747       7.9096      0.00000
   1748       7.9189      0.00000
   1749       7.9234      0.00000
   1750       7.9434      0.00000
   1751       7.9525      0.00000
   1752       7.9611      0.00000
   1753       7.9873      0.00000
   1754       8.0155      0.00000
   1755       8.0830      0.00000
   1756       8.1264      0.00000
   1757       8.1469      0.00000
   1758       8.1526      0.00000
   1759       8.1674      0.00000
   1760       8.1713      0.00000
   1761       8.1878      0.00000
   1762       8.2047      0.00000
   1763       8.2152      0.00000
   1764       8.2220      0.00000
   1765       8.2347      0.00000
   1766       8.2481      0.00000
   1767       8.2553      0.00000
   1768       8.2694      0.00000
   1769       8.2747      0.00000
   1770       8.2811      0.00000
   1771       8.2893      0.00000
   1772       8.2994      0.00000
   1773       8.3076      0.00000
   1774       8.3196      0.00000
   1775       8.3241      0.00000
   1776       8.3325      0.00000
   1777       8.3464      0.00000
   1778       8.3524      0.00000
   1779       8.3589      0.00000
   1780       8.3652      0.00000
   1781       8.3714      0.00000
   1782       8.3845      0.00000
   1783       8.3971      0.00000
   1784       8.4022      0.00000
   1785       8.4058      0.00000
   1786       8.4127      0.00000
   1787       8.4228      0.00000
   1788       8.4282      0.00000
   1789       8.4342      0.00000
   1790       8.4414      0.00000
   1791       8.4511      0.00000
   1792       8.4548      0.00000
   1793       8.4609      0.00000
   1794       8.4681      0.00000
   1795       8.4751      0.00000
   1796       8.4762      0.00000
   1797       8.4891      0.00000
   1798       8.4942      0.00000
   1799       8.5043      0.00000
   1800       8.5108      0.00000
   1801       8.5166      0.00000
   1802       8.5200      0.00000
   1803       8.5256      0.00000
   1804       8.5401      0.00000
   1805       8.5524      0.00000
   1806       8.5561      0.00000
   1807       8.5666      0.00000
   1808       8.5785      0.00000
   1809       8.5848      0.00000
   1810       8.5955      0.00000
   1811       8.6019      0.00000
   1812       8.6143      0.00000
   1813       8.6280      0.00000
   1814       8.6316      0.00000
   1815       8.6455      0.00000
   1816       8.6553      0.00000
   1817       8.6663      0.00000
   1818       8.6732      0.00000
   1819       8.6873      0.00000
   1820       8.6970      0.00000
   1821       8.7048      0.00000
   1822       8.7168      0.00000
   1823       8.7300      0.00000
   1824       8.7350      0.00000
   1825       8.7500      0.00000
   1826       8.7533      0.00000
   1827       8.7584      0.00000
   1828       8.7670      0.00000
   1829       8.7783      0.00000
   1830       8.7876      0.00000
   1831       8.7948      0.00000
   1832       8.8084      0.00000
   1833       8.8245      0.00000
   1834       8.8300      0.00000
   1835       8.8498      0.00000
   1836       8.8691      0.00000
   1837       8.8710      0.00000
   1838       8.8848      0.00000
   1839       8.8885      0.00000
   1840       8.8991      0.00000
   1841       8.9032      0.00000
   1842       8.9179      0.00000
   1843       8.9225      0.00000
   1844       8.9360      0.00000
   1845       8.9409      0.00000
   1846       8.9499      0.00000
   1847       8.9593      0.00000
   1848       8.9765      0.00000
   1849       8.9869      0.00000
   1850       8.9960      0.00000
   1851       9.0053      0.00000
   1852       9.0178      0.00000
   1853       9.0250      0.00000
   1854       9.0387      0.00000
   1855       9.0401      0.00000
   1856       9.0569      0.00000
   1857       9.0639      0.00000
   1858       9.0673      0.00000
   1859       9.0747      0.00000
   1860       9.0901      0.00000
   1861       9.0995      0.00000
   1862       9.1101      0.00000
   1863       9.1196      0.00000
   1864       9.1244      0.00000
   1865       9.1322      0.00000
   1866       9.1461      0.00000
   1867       9.1520      0.00000
   1868       9.1548      0.00000
   1869       9.1659      0.00000
   1870       9.1703      0.00000
   1871       9.1821      0.00000
   1872       9.1925      0.00000
   1873       9.2000      0.00000
   1874       9.2040      0.00000
   1875       9.2175      0.00000
   1876       9.2269      0.00000
   1877       9.2426      0.00000
   1878       9.2512      0.00000
   1879       9.2571      0.00000
   1880       9.2776      0.00000
   1881       9.2804      0.00000
   1882       9.2945      0.00000
   1883       9.3011      0.00000
   1884       9.3167      0.00000
   1885       9.3268      0.00000
   1886       9.3370      0.00000
   1887       9.3523      0.00000
   1888       9.3687      0.00000
   1889       9.3757      0.00000
   1890       9.3953      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.773   0.013   0.011   6.330  -0.005  -0.004   0.001  -0.002
  0.013 -49.773   0.012  -0.005   6.330  -0.005  -0.007   0.018
  0.011   0.012 -49.774  -0.004  -0.005   6.330  -0.006   0.017
  6.330  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.330  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.330   0.001   0.001   4.600   0.000  -0.000
  0.001  -0.007  -0.006  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.768   0.013   0.010   6.328  -0.005  -0.004   0.001  -0.002
  0.013 -49.767   0.011  -0.005   6.328  -0.005  -0.008   0.020
  0.010   0.011 -49.768  -0.004  -0.005   6.328  -0.007   0.018
  6.328  -0.005  -0.004   4.604   0.001   0.001  -0.000   0.000
 -0.005   6.328  -0.005   0.001   4.604   0.001   0.000  -0.000
 -0.004  -0.005   6.328   0.001   0.001   4.604   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.952  45.558
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.062   0.008   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.010   0.008   0.803   0.012   0.010   0.014   0.003   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.003   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.056   6.281
    2        0.138   6.089   0.056   6.283
    3        0.137   6.088   0.056   6.281
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.056   6.283
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.056   6.284
    9        2.032   5.861   0.258   8.151
   10        2.032   5.860   0.259   8.152
   11        2.032   5.861   0.258   8.151
   12        2.032   5.860   0.259   8.152
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.152
   17        2.033   5.863   0.271   8.167
   18        2.033   5.862   0.269   8.165
   19        2.033   5.863   0.271   8.168
   20        2.033   5.862   0.269   8.165
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.265   8.159
   26        2.033   5.862   0.266   8.161
   27        2.033   5.861   0.265   8.158
   28        2.033   5.862   0.266   8.161
   29        2.033   5.862   0.269   8.164
   30        2.033   5.862   0.267   8.162
   31        2.033   5.862   0.269   8.164
   32        2.033   5.862   0.267   8.162
   33        2.035   5.867   0.278   8.179
   34        2.035   5.867   0.278   8.180
   35        2.035   5.867   0.278   8.179
   36        2.035   5.867   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.036   5.867   0.280   8.182
   39        2.035   5.867   0.280   8.182
   40        2.036   5.867   0.280   8.182
   41        2.038   5.868   0.296   8.202
   42        2.038   5.868   0.296   8.202
   43        2.038   5.868   0.296   8.202
   44        2.038   5.868   0.296   8.202
   45        2.037   5.868   0.297   8.203
   46        2.037   5.868   0.294   8.199
   47        2.037   5.868   0.297   8.203
   48        2.037   5.868   0.294   8.200
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.036   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.036   5.867   0.289   8.193
   57        2.036   5.867   0.288   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.288   8.191
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.292   8.198
   62        2.036   5.867   0.288   8.191
   63        2.037   5.868   0.292   8.198
   64        2.036   5.867   0.288   8.191
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.797  12.526
   67        0.328   6.403   5.796  12.527
   68        0.328   6.401   5.797  12.526
   69        0.328   6.401   5.795  12.524
   70        0.322   6.392   5.814  12.528
   71        0.328   6.401   5.795  12.524
   72        0.322   6.392   5.814  12.528
   73        0.328   6.404   5.795  12.527
   74        0.324   6.396   5.810  12.531
   75        0.328   6.404   5.795  12.527
   76        0.324   6.396   5.810  12.531
   77        0.329   6.404   5.795  12.528
   78        0.329   6.404   5.796  12.528
   79        0.329   6.404   5.795  12.528
   80        0.329   6.404   5.796  12.528
   81        0.326   6.398   5.816  12.540
   82        0.330   6.405   5.799  12.535
   83        0.326   6.398   5.816  12.540
   84        0.330   6.405   5.799  12.535
   85        0.330   6.406   5.800  12.535
   86        0.330   6.405   5.799  12.534
   87        0.330   6.406   5.800  12.535
   88        0.330   6.405   5.799  12.534
   89        0.319   6.387   5.814  12.521
   90        0.327   6.401   5.793  12.521
   91        0.320   6.388   5.814  12.522
   92        0.327   6.401   5.793  12.521
   93        0.327   6.401   5.793  12.520
   94        0.326   6.400   5.792  12.519
   95        0.327   6.401   5.793  12.520
   96        0.326   6.400   5.792  12.519
   97        0.325   6.396   5.793  12.514
   98        0.324   6.394   5.795  12.513
   99        0.325   6.396   5.793  12.514
  100        0.324   6.394   5.795  12.513
  101        0.323   6.393   5.796  12.513
  102        0.324   6.394   5.796  12.513
  103        0.323   6.393   5.796  12.512
  104        0.324   6.394   5.796  12.513
  105        0.327   6.402   5.801  12.530
  106        0.328   6.403   5.796  12.528
  107        0.327   6.402   5.801  12.530
  108        0.328   6.403   5.796  12.528
  109        0.327   6.402   5.802  12.532
  110        0.328   6.403   5.796  12.527
  111        0.327   6.402   5.802  12.531
  112        0.328   6.403   5.796  12.527
  113        0.323   6.391   5.787  12.501
  114        0.320   6.387   5.796  12.503
  115        0.323   6.391   5.787  12.501
  116        0.320   6.387   5.797  12.504
  117        0.323   6.390   5.787  12.500
  118        0.320   6.385   5.794  12.498
  119        0.323   6.390   5.787  12.500
  120        0.320   6.385   5.794  12.499
  121        0.323   6.391   5.790  12.504
  122        0.323   6.391   5.788  12.502
  123        0.323   6.391   5.789  12.504
  124        0.323   6.391   5.788  12.502
  125        0.317   6.380   5.803  12.499
  126        0.323   6.391   5.790  12.504
  127        0.317   6.380   5.803  12.499
  128        0.323   6.391   5.790  12.504
  129        0.353   0.445   0.000   0.798
  130        0.353   0.446   0.000   0.799
  131        0.353   0.445   0.000   0.798
  132        0.353   0.446   0.000   0.799
  133        0.353   0.446   0.000   0.799
  134        0.353   0.445   0.000   0.798
  135        0.353   0.446   0.000   0.799
  136        0.353   0.445   0.000   0.798
  137        0.350   0.439   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.439   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.350   0.438   0.000   0.788
  142        0.351   0.439   0.000   0.789
  143        0.350   0.438   0.000   0.788
  144        0.351   0.439   0.000   0.789
  145        0.353   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.352   0.445   0.000   0.797
  148        0.352   0.445   0.000   0.797
  149        0.352   0.445   0.000   0.797
  150        0.352   0.445   0.000   0.797
  151        0.353   0.445   0.000   0.798
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.446   0.000   0.799
  155        0.353   0.447   0.000   0.800
  156        0.353   0.446   0.000   0.799
  157        0.353   0.447   0.000   0.800
  158        0.353   0.446   0.000   0.799
  159        1.548   3.415   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.415   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.419   0.000   4.967
  165        1.548   3.417   0.000   4.965
  166        1.548   3.419   0.000   4.967
  167        1.553   3.430   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.451   0.000   5.014
  180        1.563   3.454   0.000   5.017
  181        1.564   3.451   0.000   5.014
  182        1.563   3.454   0.000   5.017
  183        1.558   3.518   0.000   5.076
  184        1.558   3.520   0.000   5.078
  185        1.558   3.519   0.000   5.077
  186        1.558   3.520   0.000   5.078
  187        1.558   3.521   0.000   5.079
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.079
  190        1.558   3.521   0.000   5.079
  191        1.562   3.449   0.000   5.010
  192        1.562   3.447   0.000   5.009
  193        1.562   3.448   0.000   5.010
  194        1.562   3.447   0.000   5.009
  195        1.562   3.448   0.000   5.010
  196        1.562   3.446   0.000   5.008
  197        1.562   3.448   0.000   5.010
  198        1.562   3.447   0.000   5.008
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.515   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.515   0.000   5.072
  206        1.557   3.514   0.000   5.071
  207        1.559   3.518   0.000   5.077
  208        1.558   3.521   0.000   5.079
  209        1.559   3.519   0.000   5.077
  210        1.558   3.521   0.000   5.079
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.079
  215        1.570   3.472   0.000   5.042
  216        1.558   3.519   0.000   5.077
  217        1.570   3.472   0.000   5.042
  218        1.558   3.519   0.000   5.077
  219        1.558   3.521   0.000   5.078
  220        1.558   3.520   0.000   5.077
  221        1.558   3.521   0.000   5.078
  222        1.558   3.520   0.000   5.077
  223        1.556   3.515   0.000   5.071
  224        1.556   3.512   0.000   5.069
  225        1.556   3.514   0.000   5.071
  226        1.556   3.512   0.000   5.069
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.510   0.000   5.066
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.074
  232        1.557   3.517   0.000   5.073
  233        1.557   3.518   0.000   5.074
  234        1.557   3.517   0.000   5.073
  235        1.569   3.472   0.000   5.041
  236        1.557   3.515   0.000   5.072
  237        1.569   3.472   0.000   5.041
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.016
  240        1.564   3.453   0.000   5.016
  241        1.564   3.452   0.000   5.016
  242        1.564   3.453   0.000   5.016
  243        1.564   3.452   0.000   5.016
  244        1.564   3.454   0.000   5.018
  245        1.564   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.018
  247        1.558   3.523   0.000   5.081
  248        1.558   3.522   0.000   5.080
  249        1.558   3.523   0.000   5.081
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.521   0.000   5.079
  253        1.558   3.523   0.000   5.081
  254        1.558   3.521   0.000   5.079
  255        1.562   3.450   0.000   5.012
  256        1.562   3.450   0.000   5.012
  257        1.562   3.450   0.000   5.012
  258        1.562   3.450   0.000   5.012
  259        1.562   3.451   0.000   5.013
  260        1.562   3.450   0.000   5.012
  261        1.562   3.451   0.000   5.013
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.516   0.000   5.073
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.073
  270        1.557   3.517   0.000   5.073
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.078
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.011
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.558   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.455   0.000   5.012
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.012
  287        1.562   3.441   0.000   5.004
  288        1.562   3.441   0.000   5.004
  289        1.562   3.441   0.000   5.004
  290        1.562   3.441   0.000   5.004
  291        1.562   3.438   0.000   5.000
  292        1.562   3.442   0.000   5.004
  293        1.562   3.438   0.000   5.001
  294        1.562   3.442   0.000   5.004
  295        1.557   3.511   0.000   5.068
  296        1.557   3.513   0.000   5.070
  297        1.557   3.511   0.000   5.068
  298        1.557   3.513   0.000   5.070
  299        1.558   3.512   0.000   5.070
  300        1.558   3.512   0.000   5.070
  301        1.558   3.512   0.000   5.070
  302        1.558   3.512   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.524   0.000   5.081
  308        1.557   3.521   0.000   5.078
  309        1.557   3.524   0.000   5.081
  310        1.557   3.521   0.000   5.078
  311        1.557   3.451   0.000   5.008
  312        1.557   3.452   0.000   5.009
  313        1.557   3.451   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.451   0.000   5.008
  316        1.557   3.451   0.000   5.008
  317        1.557   3.451   0.000   5.008
  318        1.557   3.451   0.000   5.008
  319        1.563   3.447   0.000   5.010
  320        1.563   3.443   0.000   5.006
  321        1.563   3.447   0.000   5.010
  322        1.563   3.443   0.000   5.006
  323        1.563   3.443   0.000   5.005
  324        1.563   3.443   0.000   5.005
  325        1.563   3.443   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.513   0.000   5.070
  328        1.558   3.512   0.000   5.069
  329        1.558   3.513   0.000   5.070
  330        1.558   3.512   0.000   5.069
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.070
  333        1.558   3.512   0.000   5.069
  334        1.558   3.513   0.000   5.070
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.476   0.000   5.045
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.509   0.000   5.061
  345        1.552   3.510   0.000   5.062
  346        1.552   3.509   0.000   5.062
  347        1.552   3.510   0.000   5.062
  348        1.552   3.510   0.000   5.062
  349        1.552   3.510   0.000   5.062
  350        1.552   3.510   0.000   5.062
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.064
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.070
  360        1.558   3.511   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.511   0.000   5.069
  363        1.570   3.468   0.000   5.038
  364        1.558   3.511   0.000   5.069
  365        1.570   3.468   0.000   5.038
  366        1.558   3.511   0.000   5.069
  367        2.260   6.286   1.995  10.541
  368        2.260   6.286   1.995  10.542
--------------------------------------------------
tot        475.0901537.648 391.0422403.780
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.023
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.023
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.826   3.921
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.826   3.921
   69        0.018   0.078   3.829   3.924
   70        0.019   0.074   3.777   3.871
   71        0.018   0.078   3.829   3.925
   72        0.019   0.074   3.777   3.871
   73        0.017   0.078   3.833   3.928
   74        0.019   0.075   3.790   3.884
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.790   3.884
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.831   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.831   3.927
   81        0.018   0.075   3.783   3.876
   82        0.017   0.077   3.827   3.921
   83        0.018   0.075   3.782   3.876
   84        0.017   0.077   3.827   3.921
   85        0.017   0.077   3.826   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.774   3.864
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.864
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.834   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.834   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.835   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.829   3.924
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.829   3.924
  105        0.019   0.079   3.828   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.828   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.849   3.953
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.849   3.954
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.935
  121        0.022   0.082   3.846   3.951
  122        0.022   0.082   3.848   3.952
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.848   3.952
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.917
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.345   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.345   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.342
  193        0.013   0.329   0.000   0.342
  194        0.013   0.330   0.000   0.342
  195        0.013   0.330   0.000   0.343
  196        0.013   0.330   0.000   0.343
  197        0.013   0.330   0.000   0.343
  198        0.013   0.330   0.000   0.343
  199        0.008   0.178   0.000   0.186
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.187
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.187
  206        0.007   0.183   0.000   0.190
  207        0.008   0.192   0.000   0.199
  208        0.008   0.181   0.000   0.189
  209        0.008   0.192   0.000   0.199
  210        0.008   0.181   0.000   0.189
  211        0.008   0.183   0.000   0.190
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.190
  214        0.008   0.183   0.000   0.191
  215        0.007   0.107   0.000   0.114
  216        0.008   0.178   0.000   0.186
  217        0.007   0.107   0.000   0.114
  218        0.008   0.178   0.000   0.186
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.171   0.000   0.178
  228        0.007   0.165   0.000   0.172
  229        0.007   0.171   0.000   0.178
  230        0.007   0.165   0.000   0.172
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.174   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.174   0.000   0.182
  239        0.014   0.342   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.343   0.000   0.357
  245        0.013   0.337   0.000   0.350
  246        0.014   0.343   0.000   0.357
  247        0.008   0.175   0.000   0.183
  248        0.008   0.182   0.000   0.189
  249        0.008   0.175   0.000   0.183
  250        0.008   0.182   0.000   0.189
  251        0.007   0.180   0.000   0.188
  252        0.008   0.183   0.000   0.190
  253        0.007   0.180   0.000   0.188
  254        0.008   0.183   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.331   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.172   0.000   0.180
  264        0.007   0.175   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.175   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.181
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.180
  275        0.008   0.174   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.174   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.321   0.000   0.335
  280        0.013   0.320   0.000   0.333
  281        0.013   0.321   0.000   0.335
  282        0.013   0.320   0.000   0.333
  283        0.013   0.319   0.000   0.331
  284        0.013   0.318   0.000   0.331
  285        0.013   0.319   0.000   0.331
  286        0.013   0.318   0.000   0.331
  287        0.013   0.338   0.000   0.351
  288        0.013   0.338   0.000   0.351
  289        0.013   0.338   0.000   0.350
  290        0.013   0.338   0.000   0.351
  291        0.012   0.328   0.000   0.340
  292        0.013   0.337   0.000   0.350
  293        0.012   0.327   0.000   0.339
  294        0.013   0.337   0.000   0.350
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.182
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.182
  307        0.007   0.169   0.000   0.176
  308        0.007   0.174   0.000   0.182
  309        0.007   0.169   0.000   0.176
  310        0.007   0.174   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.328
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.328
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.330   0.000   0.343
  320        0.013   0.340   0.000   0.354
  321        0.013   0.330   0.000   0.343
  322        0.013   0.340   0.000   0.354
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.355
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.355
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.182   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.008   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.114
  336        0.007   0.172   0.000   0.180
  337        0.006   0.108   0.000   0.114
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.161   0.000   0.168
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.168
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.182
  352        0.007   0.185   0.000   0.192
  353        0.007   0.175   0.000   0.182
  354        0.007   0.185   0.000   0.192
  355        0.007   0.177   0.000   0.184
  356        0.007   0.178   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.178   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.008   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.008   0.183   0.000   0.190
  363        0.007   0.113   0.000   0.120
  364        0.007   0.181   0.000   0.189
  365        0.007   0.113   0.000   0.120
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.876 246.082 298.345
 
    FORLOC:  cpu time    0.5069: real time    0.5069
    FORNL :  cpu time  918.6953: real time  918.8863
    STRESS:  cpu time  865.7704: real time  865.8391
    FORCOR:  cpu time    1.4608: real time    1.4691
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9063.72054  9063.72054  9063.72054
  Ewald  -56758.78590-56984.13314-56941.51241  -595.63548  -814.24459  -732.90749
  Hartree 41243.01024 41104.93620 40930.85498  -346.27534  -606.41671  -512.74993
  E(xc)  -15306.55021-15307.54942-15305.75721    -0.87437    -0.83332    -0.88581
  Local  -26582.29034-26212.56871-26083.45650   934.61093  1419.08659  1242.98411
  n-local -8762.42330 -8766.61771 -8762.09784     0.15046     2.70395     0.24627
  augment 12432.22690 12425.91747 12431.93129     0.59684    -1.40026    -1.65034
  Kinetic 44670.72481 44676.08428 44665.78296     7.54424     1.07410     5.23965
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.36726    -0.21049    -0.53418     0.11727    -0.03025     0.27647
  in kB      -0.10087    -0.05781    -0.14672     0.03221    -0.00831     0.07594
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5833.32
      direct lattice vectors                 reciprocal lattice vectors
    18.012166835 -0.071011495 -0.102064149     0.055520701  0.000222694  0.000316604
    -0.071305361 17.949483074 -0.121049898     0.000221779  0.055715322  0.000375158
    -0.102410655 -0.121092853 18.044237285     0.000315531  0.000375026  0.055423663

  length of vectors
    18.012595977 17.950032873 18.044934210     0.055522050  0.055717026  0.055425830


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.155E+03 0.573E+02 0.112E+03   -.153E+03 -.574E+02 -.110E+03   -.157E+01 0.114E+00 -.172E+01
   0.158E+03 0.547E+02 0.967E+02   -.156E+03 -.549E+02 -.950E+02   -.176E+01 0.210E+00 -.168E+01
   0.155E+03 0.572E+02 0.112E+03   -.153E+03 -.573E+02 -.110E+03   -.156E+01 0.110E+00 -.171E+01
   0.158E+03 0.546E+02 0.966E+02   -.156E+03 -.548E+02 -.950E+02   -.176E+01 0.209E+00 -.168E+01
   0.139E+03 0.552E+02 0.127E+03   -.137E+03 -.556E+02 -.125E+03   -.165E+01 0.359E+00 -.184E+01
   0.138E+03 0.622E+02 0.738E+02   -.136E+03 -.622E+02 -.719E+02   -.195E+01 0.252E-01 -.195E+01
   0.139E+03 0.549E+02 0.127E+03   -.137E+03 -.553E+02 -.125E+03   -.165E+01 0.364E+00 -.185E+01
   0.138E+03 0.620E+02 0.737E+02   -.136E+03 -.620E+02 -.717E+02   -.195E+01 0.264E-01 -.195E+01
   -.830E+02 -.651E+02 0.154E+03   0.818E+02 0.636E+02 -.152E+03   0.117E+01 0.153E+01 -.221E+01
   -.804E+02 -.728E+02 0.907E+02   0.791E+02 0.712E+02 -.884E+02   0.137E+01 0.160E+01 -.230E+01
   -.831E+02 -.654E+02 0.154E+03   0.819E+02 0.639E+02 -.152E+03   0.117E+01 0.154E+01 -.221E+01
   -.805E+02 -.733E+02 0.908E+02   0.791E+02 0.717E+02 -.885E+02   0.137E+01 0.160E+01 -.230E+01
   -.926E+02 -.670E+02 0.137E+03   0.915E+02 0.654E+02 -.134E+03   0.118E+01 0.167E+01 -.228E+01
   -.929E+02 -.659E+02 0.119E+03   0.916E+02 0.643E+02 -.117E+03   0.128E+01 0.158E+01 -.220E+01
   -.925E+02 -.672E+02 0.137E+03   0.913E+02 0.656E+02 -.134E+03   0.118E+01 0.167E+01 -.228E+01
   -.929E+02 -.660E+02 0.119E+03   0.916E+02 0.645E+02 -.117E+03   0.128E+01 0.158E+01 -.220E+01
   -.107E+03 0.161E+03 -.946E+02   0.105E+03 -.160E+03 0.942E+02   0.210E+01 -.171E+01 0.406E+00
   -.130E+03 0.123E+03 -.670E+02   0.128E+03 -.120E+03 0.664E+02   0.210E+01 -.210E+01 0.644E+00
   -.107E+03 0.161E+03 -.946E+02   0.105E+03 -.160E+03 0.942E+02   0.210E+01 -.172E+01 0.406E+00
   -.130E+03 0.122E+03 -.670E+02   0.128E+03 -.120E+03 0.663E+02   0.210E+01 -.210E+01 0.644E+00
   -.139E+03 0.126E+03 -.805E+02   0.137E+03 -.124E+03 0.797E+02   0.203E+01 -.222E+01 0.758E+00
   -.133E+03 0.125E+03 -.739E+02   0.131E+03 -.122E+03 0.732E+02   0.210E+01 -.214E+01 0.734E+00
   -.139E+03 0.126E+03 -.804E+02   0.137E+03 -.124E+03 0.797E+02   0.203E+01 -.222E+01 0.758E+00
   -.133E+03 0.124E+03 -.738E+02   0.131E+03 -.122E+03 0.731E+02   0.210E+01 -.214E+01 0.731E+00
   0.167E+03 -.474E+02 -.138E+03   -.166E+03 0.460E+02 0.136E+03   -.140E+01 0.140E+01 0.210E+01
   0.161E+03 -.440E+02 -.130E+03   -.159E+03 0.427E+02 0.128E+03   -.163E+01 0.127E+01 0.204E+01
   0.167E+03 -.476E+02 -.138E+03   -.166E+03 0.462E+02 0.136E+03   -.140E+01 0.139E+01 0.210E+01
   0.161E+03 -.441E+02 -.130E+03   -.159E+03 0.428E+02 0.128E+03   -.164E+01 0.127E+01 0.204E+01
   0.120E+03 -.679E+02 -.157E+03   -.118E+03 0.670E+02 0.155E+03   -.150E+01 0.909E+00 0.190E+01
   0.149E+03 -.423E+02 -.125E+03   -.148E+03 0.410E+02 0.123E+03   -.162E+01 0.130E+01 0.203E+01
   0.120E+03 -.684E+02 -.157E+03   -.118E+03 0.675E+02 0.155E+03   -.150E+01 0.899E+00 0.190E+01
   0.149E+03 -.426E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.162E+01 0.130E+01 0.204E+01
   0.115E+03 0.796E+02 0.107E+03   -.114E+03 -.786E+02 -.107E+03   -.106E+01 -.990E+00 -.790E+00
   0.673E+02 0.931E+02 0.833E+02   -.658E+02 -.919E+02 -.823E+02   -.150E+01 -.119E+01 -.953E+00
   0.115E+03 0.790E+02 0.107E+03   -.114E+03 -.781E+02 -.106E+03   -.105E+01 -.985E+00 -.787E+00
   0.672E+02 0.928E+02 0.831E+02   -.657E+02 -.916E+02 -.822E+02   -.150E+01 -.119E+01 -.951E+00
   0.398E+02 0.911E+02 0.929E+02   -.381E+02 -.899E+02 -.919E+02   -.168E+01 -.120E+01 -.987E+00
   0.531E+02 0.927E+02 0.847E+02   -.516E+02 -.915E+02 -.837E+02   -.148E+01 -.116E+01 -.100E+01
   0.399E+02 0.907E+02 0.929E+02   -.382E+02 -.895E+02 -.919E+02   -.168E+01 -.120E+01 -.986E+00
   0.531E+02 0.923E+02 0.846E+02   -.516E+02 -.912E+02 -.836E+02   -.148E+01 -.116E+01 -.100E+01
   -.604E+02 -.178E+03 0.125E+03   0.596E+02 0.176E+03 -.123E+03   0.855E+00 0.181E+01 -.187E+01
   -.744E+02 -.182E+03 0.116E+03   0.738E+02 0.181E+03 -.114E+03   0.667E+00 0.177E+01 -.178E+01
   -.604E+02 -.178E+03 0.126E+03   0.596E+02 0.177E+03 -.124E+03   0.854E+00 0.181E+01 -.186E+01
   -.745E+02 -.183E+03 0.116E+03   0.738E+02 0.181E+03 -.114E+03   0.668E+00 0.177E+01 -.178E+01
   -.149E+03 -.163E+03 0.143E+03   0.148E+03 0.162E+03 -.141E+03   0.324E+00 0.160E+01 -.169E+01
   -.913E+02 -.183E+03 0.116E+03   0.906E+02 0.182E+03 -.114E+03   0.676E+00 0.182E+01 -.181E+01
   -.149E+03 -.164E+03 0.144E+03   0.148E+03 0.162E+03 -.142E+03   0.322E+00 0.160E+01 -.170E+01
   -.913E+02 -.184E+03 0.116E+03   0.906E+02 0.182E+03 -.115E+03   0.676E+00 0.182E+01 -.181E+01
   -.855E+02 0.137E+03 -.638E+02   0.841E+02 -.134E+03 0.633E+02   0.146E+01 -.221E+01 0.565E+00
   -.922E+02 0.139E+03 -.950E+02   0.908E+02 -.136E+03 0.945E+02   0.143E+01 -.223E+01 0.532E+00
   -.856E+02 0.136E+03 -.638E+02   0.842E+02 -.134E+03 0.632E+02   0.146E+01 -.221E+01 0.566E+00
   -.922E+02 0.138E+03 -.950E+02   0.908E+02 -.136E+03 0.945E+02   0.143E+01 -.223E+01 0.531E+00
   -.130E+03 0.138E+03 -.544E+02   0.129E+03 -.136E+03 0.538E+02   0.129E+01 -.238E+01 0.592E+00
   -.118E+03 0.138E+03 -.105E+03   0.117E+03 -.136E+03 0.105E+03   0.125E+01 -.210E+01 0.632E+00
   -.130E+03 0.137E+03 -.543E+02   0.129E+03 -.135E+03 0.537E+02   0.129E+01 -.238E+01 0.591E+00
   -.118E+03 0.138E+03 -.105E+03   0.117E+03 -.136E+03 0.105E+03   0.125E+01 -.210E+01 0.630E+00
   0.768E+02 -.126E+03 -.115E+03   -.755E+02 0.125E+03 0.113E+03   -.120E+01 0.825E+00 0.215E+01
   0.624E+02 -.126E+03 -.166E+03   -.612E+02 0.125E+03 0.164E+03   -.122E+01 0.535E+00 0.218E+01
   0.770E+02 -.127E+03 -.115E+03   -.758E+02 0.126E+03 0.113E+03   -.119E+01 0.833E+00 0.215E+01
   0.624E+02 -.126E+03 -.166E+03   -.612E+02 0.126E+03 0.164E+03   -.122E+01 0.537E+00 0.218E+01
   0.352E+02 -.127E+03 -.129E+03   -.338E+02 0.126E+03 0.127E+03   -.136E+01 0.688E+00 0.209E+01
   0.410E+02 -.130E+03 -.156E+03   -.397E+02 0.130E+03 0.154E+03   -.135E+01 0.743E+00 0.209E+01
   0.351E+02 -.127E+03 -.129E+03   -.338E+02 0.127E+03 0.127E+03   -.136E+01 0.690E+00 0.209E+01
   0.411E+02 -.131E+03 -.156E+03   -.397E+02 0.130E+03 0.154E+03   -.135E+01 0.747E+00 0.209E+01
   0.135E+03 -.897E+02 0.200E+01   -.134E+03 0.903E+02 -.324E+01   -.915E+00 -.686E+00 0.123E+01
   0.153E+03 -.884E+02 -.249E+02   -.152E+03 0.890E+02 0.236E+02   -.932E+00 -.651E+00 0.128E+01
   0.135E+03 -.900E+02 0.202E+01   -.134E+03 0.907E+02 -.327E+01   -.913E+00 -.683E+00 0.122E+01
   0.153E+03 -.890E+02 -.248E+02   -.152E+03 0.897E+02 0.235E+02   -.931E+00 -.651E+00 0.128E+01
   0.112E+03 -.901E+02 0.114E+02   -.110E+03 0.908E+02 -.127E+02   -.111E+01 -.679E+00 0.131E+01
   0.297E+02 -.101E+03 -.104E+03   -.271E+02 0.101E+03 0.104E+03   -.262E+01 0.550E+00 -.204E+00
   0.111E+03 -.909E+02 0.113E+02   -.110E+03 0.916E+02 -.126E+02   -.111E+01 -.677E+00 0.131E+01
   0.293E+02 -.102E+03 -.105E+03   -.267E+02 0.101E+03 0.105E+03   -.261E+01 0.548E+00 -.197E+00
   -.821E+02 -.881E+02 0.106E+02   0.823E+02 0.892E+02 -.113E+02   -.225E+00 -.106E+01 0.685E+00
   -.769E+01 -.825E+02 -.104E+03   0.652E+01 0.844E+02 0.105E+03   0.119E+01 -.196E+01 -.127E+01
   -.821E+02 -.888E+02 0.107E+02   0.823E+02 0.898E+02 -.114E+02   -.220E+00 -.105E+01 0.687E+00
   -.782E+01 -.834E+02 -.104E+03   0.665E+01 0.853E+02 0.105E+03   0.118E+01 -.196E+01 -.126E+01
   -.978E+02 -.892E+02 -.340E+01   0.981E+02 0.903E+02 0.274E+01   -.326E+00 -.110E+01 0.672E+00
   -.113E+03 -.864E+02 -.279E+02   0.113E+03 0.876E+02 0.272E+02   -.355E+00 -.124E+01 0.687E+00
   -.978E+02 -.896E+02 -.335E+01   0.981E+02 0.907E+02 0.269E+01   -.327E+00 -.111E+01 0.671E+00
   -.113E+03 -.870E+02 -.278E+02   0.113E+03 0.882E+02 0.272E+02   -.358E+00 -.124E+01 0.684E+00
   0.750E+02 -.214E+02 0.923E+02   -.768E+02 0.210E+02 -.941E+02   0.189E+01 0.476E+00 0.172E+01
   0.808E+02 -.817E+02 -.249E+02   -.819E+02 0.825E+02 0.250E+02   0.115E+01 -.793E+00 -.119E+00
   0.749E+02 -.219E+02 0.923E+02   -.768E+02 0.215E+02 -.940E+02   0.190E+01 0.483E+00 0.173E+01
   0.807E+02 -.822E+02 -.250E+02   -.818E+02 0.830E+02 0.251E+02   0.116E+01 -.797E+00 -.117E+00
   0.902E+02 -.829E+02 0.963E+01   -.914E+02 0.838E+02 -.953E+01   0.122E+01 -.896E+00 -.112E+00
   0.880E+02 -.831E+02 -.721E+01   -.893E+02 0.840E+02 0.732E+01   0.123E+01 -.886E+00 -.130E+00
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   0.880E+02 -.834E+02 -.725E+01   -.893E+02 0.843E+02 0.736E+01   0.123E+01 -.888E+00 -.134E+00
   0.947E+02 0.532E+02 0.974E+02   -.944E+02 -.514E+02 -.981E+02   -.336E+00 -.175E+01 0.658E+00
   0.813E+02 0.109E+03 -.310E+02   -.823E+02 -.109E+03 0.317E+02   0.984E+00 -.221E+00 -.770E+00
   0.950E+02 0.525E+02 0.972E+02   -.946E+02 -.508E+02 -.978E+02   -.344E+00 -.175E+01 0.672E+00
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   0.903E+02 0.109E+03 0.215E+01   -.912E+02 -.109E+03 -.155E+01   0.948E+00 -.406E-01 -.589E+00
   0.888E+02 0.110E+03 -.152E+02   -.897E+02 -.110E+03 0.159E+02   0.934E+00 -.741E-01 -.665E+00
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   0.889E+02 0.110E+03 -.151E+02   -.898E+02 -.110E+03 0.158E+02   0.932E+00 -.740E-01 -.669E+00
   -.688E+02 0.916E+02 0.362E+02   0.695E+02 -.929E+02 -.356E+02   -.706E+00 0.131E+01 -.650E+00
   -.694E+02 0.946E+02 -.615E+01   0.701E+02 -.958E+02 0.719E+01   -.727E+00 0.119E+01 -.106E+01
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   0.215E+03 0.138E+02 -.132E+02   -.222E+03 -.143E+02 0.134E+02   0.737E+01 0.411E+00 -.177E+00
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   0.215E+03 0.139E+02 -.132E+02   -.222E+03 -.144E+02 0.134E+02   0.737E+01 0.418E+00 -.169E+00
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   0.386E+02 0.175E+03 0.652E+01   -.421E+02 -.184E+03 -.505E+01   0.351E+01 0.889E+01 -.148E+01
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   0.232E+02 -.323E+02 0.222E+01   -.233E+02 0.323E+02 -.211E+01   0.118E+00 -.210E-01 -.958E-01
   0.237E+02 -.332E+02 0.221E+01   -.238E+02 0.331E+02 -.210E+01   0.118E+00 -.752E-02 -.972E-01
 -----------------------------------------------------------------------------------------------
   0.477E+02 0.336E+02 0.360E+02   -.465E-12 -.185E-11 -.244E-11   -.476E+02 -.335E+02 -.359E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34388      1.41011      1.36314         0.008258     -0.000510      0.005011
      1.28429      1.34469     10.38945        -0.003516     -0.001327      0.001480
      1.30803     10.38459      1.30258         0.008844     -0.000114      0.006236
      1.24865     10.31925     10.32878        -0.004843     -0.001246      0.002151
     10.35248      1.36336      1.29121         0.003700      0.002350      0.013927
     10.29226      1.31429     10.34723         0.000228      0.000718     -0.005531
     10.31668     10.33764      1.23075         0.003457      0.000266      0.009346
     10.25669     10.28880     10.28656        -0.005007      0.000628     -0.009676
      7.64853      7.68549      1.25948        -0.000616     -0.005151      0.012456
      7.60728      7.61161     10.33279        -0.005035     -0.000721     -0.010314
      7.61268     16.65940      1.19907        -0.003715     -0.002943      0.009674
      7.57154     16.58556     10.27224        -0.007494     -0.001695     -0.006911
     16.66188      7.64312      1.23425        -0.004112     -0.006078     -0.000859
     16.62970      7.57852     10.26607        -0.003259     -0.000879      0.001842
     16.62658     16.61727      1.17387        -0.003590     -0.005257     -0.002644
     16.59418     16.55279     10.20551        -0.002809     -0.001798      0.002981
      7.69455      1.21509      7.60942        -0.000629     -0.017494     -0.002141
      7.68558      1.24424     16.61457         0.002190      0.001052     -0.009860
      7.65885     10.18925      7.54875         0.006727     -0.019099     -0.002986
      7.65020     10.21850     16.55394         0.003628     -0.000832     -0.008763
     16.74270      1.26443      7.54533         0.003713     -0.004822     -0.002831
     16.69769      1.20837     16.56922        -0.003111      0.002901     -0.007927
     16.70673     10.23868      7.48481         0.002174     -0.004211     -0.003135
     16.66195     10.18267     16.50858        -0.004518      0.004004     -0.008170
      1.36653      7.61130      7.73436         0.005472     -0.005974      0.003805
      1.30793      7.55110     16.75535         0.007038     -0.007738     -0.001689
      1.33071     16.58546      7.67363         0.008451     -0.004754      0.005106
      1.27233     16.52557     16.69474         0.006957     -0.007341     -0.001083
     10.40922      7.66710      7.69815        -0.002035      0.011601      0.003279
     10.32097      7.51558     16.69965         0.003668     -0.005506      0.002436
     10.37334     16.64064      7.63730        -0.000578      0.010507      0.007362
     10.28530     16.48984     16.63906         0.003607     -0.005820     -0.001698
      5.67087      5.82878      5.81287        -0.017948      0.009343      0.009929
      5.71883      5.71875     14.84197         0.003580      0.005066      0.003483
      5.63528     14.80348      5.75251        -0.019897      0.005865      0.011101
      5.68318     14.69352     14.78129         0.003501      0.005420      0.003240
     14.79381      5.74121      5.76335        -0.007997     -0.002935      0.005552
     14.73474      5.68492     14.78932         0.001054      0.002542      0.002044
     14.75824     14.71575      5.70279        -0.007474     -0.006665      0.006641
     14.69918     14.65950     14.72863         0.000465      0.000461      0.001449
      3.03455      3.15119      5.79158         0.005848     -0.007978      0.007677
      2.98965      3.08759     14.81763        -0.007875     -0.000367     -0.000795
      2.99884     12.12584      5.73122         0.006443     -0.007108      0.007024
      2.95387     12.06226     14.75695        -0.008074      0.000644     -0.000025
     12.14610      3.06597      5.73457         0.006155     -0.002891      0.008029
     12.00414      3.05230     14.77060        -0.003747      0.001293     -0.001895
     12.11041     12.04042      5.67428         0.004975     -0.006910      0.004043
     11.96861     12.02687     14.71021        -0.004003      0.001315     -0.004747
      3.12429      5.71243      3.01899         0.004840      0.006059     -0.006626
      3.08894      5.64369     12.06058        -0.003895     -0.002999     -0.007456
      3.08867     14.68719      2.95859         0.003393      0.006061     -0.006900
      3.05331     14.61820     12.00002        -0.004071     -0.001711     -0.007380
     12.16117      5.65711      2.97971        -0.013710     -0.004401      0.001002
     12.10192      5.63526     12.03736        -0.001240     -0.002719     -0.010120
     12.12518     14.63175      2.91918        -0.009399     -0.010615      0.000593
     12.06604     14.60984     11.97671        -0.000465     -0.006832     -0.010077
      5.82114      3.07826      3.19144         0.016164      0.001856      0.007143
      5.77403      2.97595     12.25174         0.009109     -0.005134      0.007443
      5.78591     12.05308      3.13122         0.016241     -0.001533      0.006578
      5.73828     11.95061     12.19106         0.012369     -0.003686      0.008610
     14.85859      3.01206      3.12948        -0.001981      0.000335      0.000365
     14.78884      2.96401     12.17211         0.009158      0.002146      0.002203
     14.82294     11.98647      3.06889        -0.003806     -0.000932      0.001827
     14.75320     11.93856     12.11128         0.007143      0.001578      0.003825
      2.06648      4.33368     17.98661        -0.004067      0.000572     -0.016554
      2.11105      4.40020      8.97122        -0.007160     -0.010928      0.006274
      2.03070     13.30815     17.92623        -0.004416      0.002810     -0.020250
      2.07559     13.37428      8.91078        -0.008484     -0.007529      0.005609
     11.06957      4.29666     17.93973         0.005654     -0.009935     -0.007474
     11.16007      4.35884      8.96877        -0.006029     -0.001490     -0.005793
     11.03411     13.27090     17.87903         0.007641     -0.013370     -0.006995
     11.12434     13.33301      8.90776        -0.002654     -0.010562      0.003756
      6.75479      4.48542     -0.02865         0.009463      0.003357      0.002108
      6.66242      4.41009      9.04024         0.014031     -0.009221      0.006362
      6.71919     13.45970     -0.08942         0.010315      0.003963      0.007507
      6.62668     13.38397      8.97949         0.017493     -0.010684      0.006627
     15.75986      4.44552     -0.08461        -0.007376     -0.001582      0.005091
     15.71571      4.37686      8.94467        -0.010769     -0.004679      0.020927
     15.72401     13.41960     -0.14506        -0.005178     -0.001431      0.002906
     15.67991     13.35091      8.88433        -0.012059     -0.005235      0.017968
      8.95404      2.14607      4.32031         0.018270      0.012320      0.009553
      8.89220      2.12160     13.39489         0.002331      0.000472     -0.006073
      8.91858     11.12084      4.25986         0.017321      0.001361      0.014113
      8.85644     11.09595     13.33419         0.006509      0.001184     -0.008882
     17.95781      2.14274      4.31782        -0.014855      0.003067     -0.011268
     17.90265      2.07912     13.34246        -0.018984     -0.002521     -0.015897
     17.92199     11.11729      4.25754        -0.018226      0.001678     -0.013728
     17.86694     11.05356     13.28192        -0.021134     -0.001766     -0.017595
      8.94258      6.66324      4.37608         0.005855     -0.013688      0.005328
      8.89445      6.55677     13.45284         0.014954     -0.004152     -0.005820
      8.90684     15.63786      4.31565         0.007763     -0.022104      0.008737
      8.85890     15.53101     13.39210         0.013564     -0.004851     -0.004454
     17.95262      6.58762      4.37162        -0.010120     -0.001562      0.012072
     17.90193      6.52915     13.39642        -0.005799     -0.002731      0.000217
     17.91707     15.56220      4.31140        -0.008740     -0.002860      0.007062
     17.86639     15.50360     13.33609        -0.006107     -0.003489     -0.001858
      4.39913      8.91827      2.14579         0.005137     -0.009588      0.008315
      4.34714      8.83761     11.15042         0.004302     -0.020997     -0.009322
      4.36298     17.89311      2.08506         0.007099     -0.008479      0.007581
      4.31138     17.81209     11.09001         0.003725     -0.020191     -0.011142
     13.39984      8.86347      2.09792        -0.009908     -0.004279      0.004083
     13.36023      8.82703     11.09600        -0.005235     -0.006069     -0.004818
     13.36422     17.83812      2.03732        -0.007240     -0.006386      0.001825
     13.32493     17.80162     11.03544        -0.008843     -0.010062     -0.001951
      4.46985      8.92788      6.66850         0.026869      0.006388     -0.005985
      4.43080      8.85637     15.68855         0.017667      0.003252     -0.007141
      4.50532     -0.04692      6.72878         0.024487      0.001991     -0.003106
      4.46642     -0.11826     15.74931         0.015065      0.002561     -0.006415
     13.50347      8.86135      6.61118        -0.029781      0.018275      0.008069
     13.43867      8.81809     15.63598         0.007461      0.001881     -0.007270
     13.46785     17.83589      6.55103        -0.026231      0.022559      0.003938
     13.47438     -0.15673     15.69655         0.008016      0.001318     -0.007111
      4.46010      2.19452      0.00368         0.008123      0.002837      0.001709
      4.37997      2.13623      9.03777         0.015354     -0.002084      0.004341
      4.42452     11.16896     -0.05698         0.008236      0.002650      0.002847
      4.34434     11.11066      8.97728         0.018105     -0.001371      0.004403
     13.46398      2.14851     -0.04592         0.001938     -0.000723      0.000313
     13.40902      2.10104      8.97368        -0.014796      0.018787     -0.007970
     13.42830     11.12274     -0.10632         0.002505     -0.001105     -0.000606
     13.37309     11.07538      8.91279        -0.016764      0.017548     -0.005118
      2.18166     -0.03678      4.46452         0.000974     -0.000609      0.014138
      2.13898     -0.09751     13.48590        -0.002199     -0.001491     -0.001068
      2.14602      8.93808      4.40419         0.002055     -0.003531      0.014213
      2.10336      8.87734     13.42521        -0.002281     -0.001776     -0.000216
     11.10183     17.84572      4.29057        -0.010059     -0.000739      0.022570
     11.14104     -0.12552     13.43738        -0.001428      0.005377     -0.005582
     11.13732      8.87118      4.35105        -0.008413     -0.001124      0.022417
     11.10518      8.84918     13.37693         0.001183      0.010252     -0.008589
      6.69009      8.92409      4.37861        -0.001197      0.020988      0.010004
      6.63276      8.83149     13.40806        -0.011118     -0.009278      0.011250
      6.72540     -0.05059      4.43882         0.005074      0.016987      0.014819
      6.59708     17.80625     13.34763        -0.011517     -0.009444      0.009879
     15.70069      8.86017      4.32955        -0.001609      0.004946     -0.003719
     15.63976      8.80331     13.35325         0.001300      0.003427      0.008891
     15.66538     17.83500      4.26915        -0.004099      0.005621     -0.006223
     15.60441     17.77804     13.29288        -0.001333      0.002951      0.005530
     -0.00103      4.45041      2.19399         0.002101      0.007663     -0.007770
     -0.05143      4.38610     11.22607         0.004930      0.001165      0.007570
     -0.03672     13.42481      2.13354         0.001322      0.006205     -0.011316
     -0.08702     13.36048     11.16556         0.004352      0.000182      0.008088
      9.00551      4.41546      2.14451        -0.004576      0.001027      0.013981
      8.94917      4.35152     11.18098         0.007599     -0.000629     -0.014698
      8.96979     13.38926      2.08404         0.005719      0.008982      0.015898
      8.91368     13.32555     11.12005         0.003762      0.000937     -0.008484
      8.85415      4.34666     15.69974        -0.011841     -0.010657      0.009109
      8.81850     13.32070     15.63913        -0.011150     -0.010454      0.008182
     17.91290      4.37158      6.62487        -0.005314     -0.008693      0.014573
     17.86203      4.31150     15.64410        -0.010121     -0.011692      0.009616
     17.87710     13.34582      6.56452        -0.001934     -0.009466      0.011141
     17.82627     13.28577     15.58365        -0.008976     -0.010082      0.007923
      4.43937      6.62871      8.92018         0.001215     -0.003969     -0.016636
      4.38660      6.58655     17.94937        -0.002490      0.000572     -0.011758
      4.40367     15.60286      8.85958         0.000883     -0.003451     -0.012692
      4.35090     15.56113     17.88881        -0.006954     -0.002760     -0.011872
     13.47146      6.60042      8.88692         0.001695     -0.009138     -0.004013
     13.39293      6.54262     17.89893         0.006592      0.001403     -0.012366
     13.43567     15.57449      8.82673         0.006703     -0.002774     -0.011573
     13.35732     15.51669     17.83818         0.012545      0.003341     -0.011743
      0.16844      0.17985      0.15259        -0.008044     -0.001015      0.001797
      0.11549      0.11507      9.17151        -0.006887      0.000837      0.002709
      0.13230      9.15466      0.09200        -0.006606     -0.001559      0.002289
      0.07968      9.08988      9.11100        -0.007123      0.001438      0.002438
      9.16609      0.14123      0.08690         0.008111      0.000704     -0.009329
      9.10890      0.08639      9.12925         0.000255     -0.008671     -0.002825
      9.13055      9.11571      0.02613         0.008588      0.002908     -0.007505
      9.07320      9.06146      9.06884         0.000998     -0.008205     -0.003465
      4.43245      4.44379      4.45952         0.012738      0.008487      0.007545
      4.39759      4.36540     13.49503         0.002988      0.000334     -0.005147
      4.39684     13.41867      4.39930         0.012956      0.007845      0.006425
      4.36195     13.34009     13.43426         0.003190      0.000800     -0.003732
     13.48257      4.37818      4.40656        -0.016784     -0.009233      0.009095
     13.40670      4.33697     13.44230        -0.004815      0.001371      0.000800
     13.44680     13.35258      4.34587        -0.017079     -0.009398      0.010840
     13.37105     13.31146     13.38175        -0.005236      0.001946     -0.000779
      3.23248      3.22452      8.00154        -0.009639      0.008641     -0.004416
      3.18234      3.14628     17.02724         0.007896     -0.000181      0.000293
      3.19684     12.19859      7.94117        -0.010801      0.010312     -0.007303
      3.14641     12.12057     16.96672         0.008844      0.000050      0.000799
     12.22838      3.19950      7.94435         0.005149     -0.000925     -0.003766
     12.17748      3.10311     16.98260         0.001552      0.002194      0.007152
     12.19255     12.17310      7.88314         0.000962      0.005651      0.003979
     12.14178     12.07663     16.92192        -0.001231      0.006787      0.010186
      5.63286      5.63003      8.06206        -0.014091      0.004514      0.002578
      5.59250      5.61161     17.09622        -0.008278      0.005663      0.001244
      5.59691     14.60372      8.00180        -0.014480      0.008902     -0.001595
      5.55679     14.58594     17.03589        -0.008080      0.007606     -0.000865
     14.65257      5.61605      8.01549        -0.001050      0.001968      0.002833
     14.58752      5.56221     17.03747        -0.003626      0.000709      0.006794
     14.61692     14.59028      7.95518        -0.002816      0.001418      0.001915
     14.55187     14.53609     16.97671        -0.005645      0.002174      0.006830
      5.63763      3.31642      0.98607        -0.008912      0.006333      0.006662
      5.55096      3.25929     10.04721        -0.014336     -0.000272      0.006435
      5.60224     12.29062      0.92575        -0.008865      0.007448      0.004540
      5.51536     12.23351      9.98668        -0.015491      0.000006      0.007959
     14.64095      3.27356      0.92844         0.002407      0.006132      0.013813
     14.58307      3.21639      9.96059         0.009198      0.009268      0.004521
     14.60526     12.24770      0.86805         0.001802      0.005412      0.012992
     14.54750     12.18995      9.89993         0.008880      0.011756      0.002619
      3.24606      5.76755      0.76264        -0.004790      0.009382      0.002120
      3.19142      5.71314      9.79265        -0.008401      0.000053     -0.007366
      3.21018     14.74207      0.70214        -0.002043      0.011547      0.001694
      3.15579     14.68729      9.73216        -0.008524      0.000552     -0.007580
     12.24985      5.72808      0.71775        -0.017509     -0.007467     -0.006872
     12.23446      5.66758      9.77046         0.000346      0.009683     -0.013942
     12.21473     14.70188      0.65709        -0.019865     -0.007509     -0.005422
     12.19925     14.64147      9.70971        -0.008620      0.003760     -0.012010
      8.05899      3.30657      3.16035        -0.007952      0.024332     -0.030319
      7.99864      3.23705     12.17133         0.007582     -0.000858      0.000149
      8.02392     12.28002      3.09928        -0.013997      0.024697     -0.028730
      7.96316     12.21127     12.11060         0.005848     -0.000795      0.000524
     17.07492      3.25536      3.08878        -0.000387     -0.006848      0.005655
     17.01436      3.19650     12.11940         0.005444     -0.006704      0.006857
     17.03919     12.22966      3.02795         0.000008     -0.008901      0.008781
     16.97859     12.17089     12.05870         0.006365     -0.007141      0.007342
      7.93938      5.54902      5.61935         0.017069     -0.003411     -0.003434
      7.95592      5.48254     14.68166        -0.006616     -0.008395      0.002161
      7.90377     14.52211      5.55855         0.013661      0.003933     -0.006082
      7.92031     14.45676     14.62117        -0.006314     -0.007478      0.001350
     17.02130      5.51043      5.60578        -0.009594     -0.002087     -0.009955
     16.96773      5.45335     14.63039        -0.006070      0.003148     -0.005179
     16.98577     14.48469      5.54507        -0.010203     -0.003529     -0.006769
     16.93213     14.42765     14.56977        -0.006254      0.003242     -0.004718
      0.89235      5.59092      3.23190         0.003261     -0.004296      0.003150
      0.84582      5.52771     12.26053         0.000589      0.000196      0.008096
      0.85668     14.56516      3.17132         0.003072     -0.000010      0.006839
      0.81025     14.50195     12.20015        -0.000620      0.001487      0.007683
      9.90563      5.54073      3.19856         0.009102      0.010309      0.013952
      9.85237      5.49395     12.20208        -0.010350      0.013156      0.022691
      9.86973     14.51493      3.13899         0.009059     -0.002049      0.002326
      9.81661     14.46805     12.14144        -0.009776      0.013595      0.020013
      0.78716      3.23888      5.76012        -0.000817     -0.001933      0.007188
      0.73564      3.17560     14.78320         0.003132     -0.011581      0.003745
      0.75150     12.21296      5.69970        -0.002353      0.002076      0.010438
      0.69986     12.14995     14.72260         0.004045     -0.010813      0.004554
      9.86024      3.21911      5.65465        -0.017871      0.010616      0.012010
      9.74231      3.14307     14.73356         0.005215     -0.012377     -0.004331
      9.82434     12.19261      5.59520        -0.011899      0.007885      0.006477
      9.70680     12.11722     14.67295         0.004047     -0.011830     -0.004460
      3.26886      7.90496      3.28930         0.000560      0.000785      0.006542
      3.20970      7.84065     12.29888         0.003723     -0.003642     -0.004517
      3.23284     16.87975      3.22833         0.000766     -0.000606      0.006854
      3.17381     16.81513     12.23842         0.004198     -0.001829     -0.004485
     12.26639      7.84587      3.23972         0.001338     -0.000168      0.003875
     12.20761      7.83182     12.23498        -0.002030     -0.010017      0.005831
     12.23070     16.82071      3.17906         0.002720     -0.005720      0.002282
     12.17169     16.80630     12.17457         0.001255     -0.009009      0.001275
      5.75685      8.05398      5.60074         0.001935      0.015402      0.006618
      5.68073      7.95560     14.61324         0.005130      0.011999     -0.008690
      5.72086     17.02850      5.53988         0.003228      0.017471      0.005753
      5.64499     16.93058     14.55300         0.006996      0.010392     -0.010202
     14.75300      7.97556      5.53134         0.000793     -0.009959      0.007112
     14.68009      7.92151     14.54977         0.000163     -0.005712     -0.002527
     14.71800     16.95024      5.47131         0.000196     -0.008403      0.006489
     14.64457     16.89606     14.48919        -0.000611     -0.003173     -0.001194
      3.27743      0.94216      5.67459         0.007436      0.005457      0.011639
      3.24164      0.87792     14.69070         0.006367      0.009647     -0.005651
      3.24204      9.91693      5.61403         0.007488      0.005794      0.012016
      3.20616      9.85268     14.62998         0.006169      0.010329     -0.005650
     12.25977      0.85809      5.64669         0.017193     -0.000033      0.011480
     12.23502      0.84114     14.65141         0.010883      0.001307      0.004838
     12.22372      9.83296      5.58648         0.015526     -0.002521      0.008492
     12.19938      9.81594     14.59096         0.009391     -0.000051      0.002142
      5.73145      0.82604      3.25659        -0.006028     -0.011017     -0.004290
      5.69069      0.71993     12.25933        -0.007092      0.002330     -0.017842
      5.69614      9.80087      3.19598        -0.003474     -0.011087      0.000117
      5.65519      9.69472     12.19879        -0.007898      0.003351     -0.018207
     14.73708      0.76009      3.20552         0.004956     -0.006560     -0.002826
     14.68998      0.70887     12.22167        -0.008157      0.009819     -0.017489
     14.70116      9.73486      3.14550        -0.000087     -0.005810     -0.009049
     14.65438      9.68365     12.16118        -0.013466      0.010217     -0.022344
      7.68411      7.74292      3.50201        -0.000393      0.000489      0.001261
      7.63643      7.63939     12.55928         0.005737     -0.003227     -0.013815
      7.64866     16.71668      3.44198        -0.016179      0.016677     -0.004165
      7.60064     16.61380     12.49900         0.004912     -0.002180     -0.015992
     16.70298      7.67443      3.47044        -0.001462      0.013128     -0.001931
     16.64647      7.61550     12.50124         0.003815     -0.004426     -0.002482
     16.66756     16.64910      3.41000        -0.000355      0.012837     -0.000547
     16.61093     16.59007     12.44082         0.004716     -0.004438     -0.003070
      1.17301      1.17356      3.37505         0.002069     -0.010333     -0.002802
      1.11671      1.10839     12.39998         0.006242     -0.006716      0.000666
      1.13705     10.14799      3.31473         0.002269     -0.009799     -0.004978
      1.08105     10.08301     12.33925         0.005768     -0.006346      0.000672
     10.15479      1.09605      3.29436         0.009527     -0.000309     -0.000857
     10.11417      1.07957     12.34975         0.002339      0.001411     -0.001693
     10.11850     10.06994      3.23299         0.008993      0.001949      0.010075
     10.07835     10.05382     12.28855         0.002416      0.002146      0.004616
      1.08849      7.79333      5.49358        -0.006516      0.007286      0.002042
      1.04020      7.73532     14.51360        -0.004184      0.008527      0.006824
      1.05319     16.76780      5.43291        -0.007205      0.006583      0.003492
      1.00459     16.70970     14.45307        -0.003047      0.009863      0.007177
     10.04412      7.75565      5.47122        -0.004551      0.002295     -0.001173
     10.04642      7.69321     14.45851        -0.006004     -0.000195      0.012815
     10.00853     16.72950      5.41014        -0.000160      0.006354      0.011433
     10.01074     16.66739     14.39766        -0.003277      0.002233      0.013762
      7.70002      1.15850      5.31159        -0.014159     -0.003527     -0.003440
      7.61532      1.09215     14.32173        -0.003900      0.007195     -0.005282
      7.66475     10.13242      5.25147        -0.005360      0.007002     -0.007508
      7.57990     10.06661     14.26127        -0.005523      0.006324     -0.005129
     16.68877      1.11041      5.25197         0.001043      0.008490     -0.011546
     16.63214      1.04913     14.27791        -0.001184      0.003132     -0.006195
     16.65253     10.08505      5.19149         0.002800      0.010303     -0.011438
     16.59623     10.02386     14.21730        -0.001522      0.002463     -0.006718
      3.61813      7.57051      7.65650         0.008594      0.002331     -0.010304
      3.54918      7.55319     16.71838        -0.001144      0.004274     -0.005673
      3.58258     16.54473      7.59612         0.008155      0.006862     -0.015080
      3.51347     16.52764     16.65784         0.000359      0.006172     -0.007220
     12.62725      7.55930      7.65628         0.004027      0.011719     -0.026308
     12.55913      7.51358     16.66783        -0.005640      0.005612     -0.008939
     12.59164     16.53431      7.59601         0.001947      0.001549     -0.018184
     12.52366     16.48772     16.60702        -0.007173      0.006591     -0.009528
      3.35382      1.15087      1.17682        -0.007445     -0.003544     -0.001887
      3.28368      1.06068     10.18401        -0.000944     -0.008067     -0.003864
      3.31831     10.12509      1.11632        -0.008098     -0.001885     -0.003118
      3.24803     10.03506     10.12306        -0.004540     -0.007940     -0.002451
     12.35691      1.10112      1.12095        -0.002470     -0.007411     -0.000322
     12.28788      1.03812     10.11734         0.002884      0.000250     -0.000737
     12.32083     10.07567      1.06042         0.001081     -0.009246      0.001633
     12.25150     10.01250     10.05625         0.009970      0.000192     -0.000928
      5.48881      1.09335      7.89434        -0.002267      0.002062      0.004632
      5.45835      1.03010     16.90406         0.006907      0.005571      0.006153
      5.45356     10.06807      7.83411        -0.005387      0.000680      0.003169
      5.42304     10.00443     16.84358         0.004512      0.006189      0.006355
     14.50178      1.08585      7.79754         0.009361     -0.020427     -0.011985
     14.46516      0.99714     16.84363         0.003749     -0.002096      0.010390
     14.46584     10.06031      7.73682         0.010844     -0.019595     -0.012411
     14.42962      9.97121     16.78346         0.003909     -0.000699      0.011828
      5.36856      7.69516      1.08713        -0.005451     -0.000580      0.004836
      5.33216      7.62127     10.08404         0.001579     -0.005227      0.005646
      5.33240     16.67000      1.02642        -0.001245     -0.000067      0.006361
      5.29620     16.59543     10.02372         0.003273     -0.004518      0.005306
     14.37778      7.64565      1.03703         0.001050     -0.003208      0.003744
     14.35042      7.60539     10.04999        -0.004993     -0.010522     -0.005149
     14.34232     16.61999      0.97621        -0.001242     -0.002635      0.003743
     14.31470     16.57952      9.98977        -0.004260     -0.012500     -0.005567
      7.73843      3.47452      7.73039         0.013446      0.021926     -0.011327
      7.68464      3.47555     16.71510        -0.003115      0.001914      0.002488
      7.70265     12.44813      7.67033         0.024777      0.033929     -0.020714
      7.64889     12.44961     16.65454        -0.001155      0.004548      0.001479
     16.74603      3.49513      7.63817         0.007866     -0.005490     -0.004482
     16.69222      3.44013     16.65884         0.003737     -0.000520     -0.002658
     16.71039     12.46939      7.57766         0.004853     -0.005950     -0.002505
     16.65664     12.41440     16.59827         0.001185     -0.001049      0.000007
      1.15813      3.46882      1.23261         0.002491      0.006602     -0.005163
      1.10462      3.40413     10.26013         0.007290      0.003124     -0.008042
      1.12246     12.44325      1.17192         0.000468      0.006864     -0.002795
      1.06909     12.37854     10.19962         0.006074      0.003514     -0.007182
     10.15510      3.42632      1.18557         0.011349      0.001129     -0.006590
     10.09589      3.36929     10.20088         0.008946     -0.011391      0.001118
     10.11955     12.40062      1.12485         0.011690      0.001319     -0.005422
     10.05993     12.34340     10.14052         0.019943     -0.008259     -0.009632
      7.91265      5.40931      1.15388         0.002724      0.000372     -0.000970
      7.86351      5.33207     10.15814         0.005474      0.019660      0.018545
      7.87706     14.38333      1.09385        -0.001338      0.001041     -0.005925
      7.82744     14.30583     10.09778         0.007302      0.024652      0.016568
     16.91848      5.36828      1.09251         0.001950      0.003707     -0.001273
     16.86995      5.30313     10.12110         0.004253      0.007272     -0.001984
     16.88253     14.34240      1.03191         0.004452      0.004577      0.000652
     16.83408     14.27706     10.06042         0.006608      0.010533      0.000775
      1.06900      5.34563      7.71298        -0.006989      0.000623     -0.008700
      1.02382      5.28027     16.73069        -0.001908      0.001997     -0.004446
      1.03357     14.31969      7.65234        -0.007455      0.001568     -0.008166
      0.98810     14.25476     16.66996        -0.000458      0.001019     -0.002159
     10.06414      5.36863      7.71794         0.011695     -0.001895      0.000579
     10.02244      5.24679     16.68728         0.011511      0.002657     -0.004344
     10.02845     14.34163      7.65754         0.020453      0.015976      0.005669
      9.98702     14.22071     16.62668         0.009346      0.005286     -0.006392
      8.90522      4.41504      6.67306        -0.018546     -0.040785      0.005066
      8.86998     13.38934      6.61252        -0.043466     -0.063001      0.012165
 -----------------------------------------------------------------------------------
    total drift:                                0.059477      0.030989      0.038982


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.11002507 eV

  energy  without entropy=    -2609.04064788  energy(sigma->0) =    -2609.07533647
 
 d Force = 0.5126793E-03[-0.126E-03, 0.115E-02]  d Energy = 0.5473250E-03-0.346E-04
 d Force = 0.2891268E+01[ 0.289E+01, 0.289E+01]  d Ewald  = 0.1986993E+00 0.269E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0608: real time    1.1324


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4299: real time    0.5015
    FEWALD:  cpu time    0.0300: real time    0.0308
    GENKIN:  cpu time    0.1130: real time    0.1135
    ORTHCH:  cpu time  126.9127: real time  129.5439
    CHARGE:  cpu time   15.0617: real time   15.0911
     LOOP+:  cpu time10744.4296: real time10964.0641


--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0258: real time    1.0352
    SETDIJ:  cpu time    0.0660: real time    0.0669
    TRIAL :  cpu time  494.9558: real time  502.8598
    CORREC:  cpu time  110.4232: real time  120.4634
    CHARGE:  cpu time   15.0527: real time   15.0860
    --------------------------------------------
      LOOP:  cpu time  622.2554: real time  640.2485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3497481E+00  (-0.1925150E+00)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9475908 magnetization     201.5112454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123281.09517072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.35970988
  PAW double counting   =    309770.94465075  -316179.89626291
  entropy T*S    EENTRO =        -0.06590840
  eigenvalues    EBANDS =    -40488.71680620
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.76021593 eV

  energy without entropy =    -2608.69430754  energy(sigma->0) =    -2608.72726173


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0408: real time    1.0480
    SETDIJ:  cpu time    0.0670: real time    0.0665
    TRIAL :  cpu time  493.3980: real time  502.3990
    CORREC:  cpu time  114.6856: real time  120.2927
    CHARGE:  cpu time   15.1337: real time   15.1464
    --------------------------------------------
      LOOP:  cpu time  624.3281: real time  638.9986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1953281E+00  (-0.6161842E-01)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9430483 magnetization     201.5100530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123271.45596688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.95442656
  PAW double counting   =    309751.80810138  -316159.53232396
  entropy T*S    EENTRO =        -0.06846078
  eigenvalues    EBANDS =    -40499.37691315
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.95554400 eV

  energy without entropy =    -2608.88708322  energy(sigma->0) =    -2608.92131361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0248: real time    1.0302
    SETDIJ:  cpu time    0.0660: real time    0.0669
    TRIAL :  cpu time  490.8394: real time  502.4396
    CORREC:  cpu time  119.0459: real time  120.2743
    CHARGE:  cpu time   15.0747: real time   15.1076
    --------------------------------------------
      LOOP:  cpu time  626.0578: real time  638.9633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6130350E-01  (-0.4787518E-01)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9603560 magnetization     201.5107890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123269.78538207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.89307550
  PAW double counting   =    309750.87512467  -316158.58317887
  entropy T*S    EENTRO =        -0.07070606
  eigenvalues    EBANDS =    -40501.06106641
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.01684750 eV

  energy without entropy =    -2608.94614144  energy(sigma->0) =    -2608.98149447


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0278: real time    1.0349
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  490.3854: real time  502.9435
    CORREC:  cpu time  118.8939: real time  120.2102
    CHARGE:  cpu time   15.1187: real time   15.1257
    --------------------------------------------
      LOOP:  cpu time  625.5129: real time  639.4340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4800234E-01  (-0.2445415E-01)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9738455 magnetization     201.5119789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123271.91597511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.98603815
  PAW double counting   =    309757.86096490  -316166.07530536
  entropy T*S    EENTRO =        -0.06906445
  eigenvalues    EBANDS =    -40498.56290681
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.06484984 eV

  energy without entropy =    -2608.99578539  energy(sigma->0) =    -2609.03031761


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0261
    SETDIJ:  cpu time    0.0670: real time    0.0668
    TRIAL :  cpu time  494.3688: real time  503.0205
    CORREC:  cpu time  114.6506: real time  120.3459
    CHARGE:  cpu time   15.0747: real time   15.0806
    --------------------------------------------
      LOOP:  cpu time  625.1850: real time  639.5853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2427204E-01  (-0.8859939E-02)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9761948 magnetization     201.5120249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123274.37929052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09081451
  PAW double counting   =    309762.57712077  -316171.05952142
  entropy T*S    EENTRO =        -0.06900434
  eigenvalues    EBANDS =    -40495.96222123
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08912188 eV

  energy without entropy =    -2609.02011754  energy(sigma->0) =    -2609.05461971


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0283
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  491.7922: real time  502.9627
    CORREC:  cpu time  110.2352: real time  120.3134
    CHARGE:  cpu time   15.2017: real time   15.2338
    --------------------------------------------
      LOOP:  cpu time  618.3320: real time  639.6579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8816884E-02  (-0.7743832E-02)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9734893 magnetization     201.5113153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123274.95134583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.12387281
  PAW double counting   =    309762.96136088  -316171.42657808
  entropy T*S    EENTRO =        -0.06967387
  eigenvalues    EBANDS =    -40495.44928465
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09793877 eV

  energy without entropy =    -2609.02826490  energy(sigma->0) =    -2609.06310183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0253
    SETDIJ:  cpu time    0.0670: real time    0.0668
    TRIAL :  cpu time  491.9082: real time  502.8836
    CORREC:  cpu time  110.3532: real time  120.4426
    CHARGE:  cpu time   15.0257: real time   15.0515
    --------------------------------------------
      LOOP:  cpu time  618.4040: real time  639.5165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7744515E-02  (-0.1836025E-02)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9718445 magnetization     201.5109531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123274.68262380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.12699052
  PAW double counting   =    309760.93180621  -316169.23217894
  entropy T*S    EENTRO =        -0.06963846
  eigenvalues    EBANDS =    -40495.89304385
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10568328 eV

  energy without entropy =    -2609.03604482  energy(sigma->0) =    -2609.07086405


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0249
    SETDIJ:  cpu time    0.0820: real time    0.0819
    TRIAL :  cpu time  494.2789: real time  502.9189
    CORREC:  cpu time  114.6756: real time  120.2538
    CHARGE:  cpu time   15.0827: real time   15.1523
    --------------------------------------------
      LOOP:  cpu time  625.1370: real time  639.4743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1835748E-02  (-0.2293092E-02)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9695266 magnetization     201.5106012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123274.39459735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.11151160
  PAW double counting   =    309760.09670359  -316168.36114494
  entropy T*S    EENTRO =        -0.06913147
  eigenvalues    EBANDS =    -40496.20339392
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10751903 eV

  energy without entropy =    -2609.03838756  energy(sigma->0) =    -2609.07295329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0251
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  495.0867: real time  502.8079
    CORREC:  cpu time  114.9715: real time  120.6511
    CHARGE:  cpu time   15.0067: real time   15.0660
    --------------------------------------------
      LOOP:  cpu time  626.1538: real time  639.6636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2293117E-02  (-0.1114497E-02)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9694659 magnetization     201.5106170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123274.03520825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.08077928
  PAW double counting   =    309759.09542412  -316167.34252316
  entropy T*S    EENTRO =        -0.06953067
  eigenvalues    EBANDS =    -40496.55219311
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10981215 eV

  energy without entropy =    -2609.04028148  energy(sigma->0) =    -2609.07504681


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0278: real time    1.0345
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  491.2823: real time  502.7469
    CORREC:  cpu time  118.6900: real time  119.9986
    CHARGE:  cpu time   15.1457: real time   15.1654
    --------------------------------------------
      LOOP:  cpu time  626.2148: real time  639.0584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114589E-02  (-0.6199406E-03)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9702576 magnetization     201.5108628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123273.93452417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.07101328
  PAW double counting   =    309759.20166190  -316167.47976576
  entropy T*S    EENTRO =        -0.06969394
  eigenvalues    EBANDS =    -40496.61282177
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11092674 eV

  energy without entropy =    -2609.04123280  energy(sigma->0) =    -2609.07607977


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0246
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  492.5671: real time  502.8435
    CORREC:  cpu time  115.1065: real time  120.7425
    CHARGE:  cpu time   15.0817: real time   15.1429
    --------------------------------------------
      LOOP:  cpu time  623.8452: real time  639.8704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6198794E-03  (-0.5298613E-03)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9711817 magnetization     201.5112200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123273.99883028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.07532006
  PAW double counting   =    309759.49808126  -316167.79992475
  entropy T*S    EENTRO =        -0.06936928
  eigenvalues    EBANDS =    -40496.52953943
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11154661 eV

  energy without entropy =    -2609.04217734  energy(sigma->0) =    -2609.07686198


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0270
    SETDIJ:  cpu time    0.0650: real time    0.0668
    TRIAL :  cpu time  496.9105: real time  502.8810
    CORREC:  cpu time  119.0059: real time  120.3665
    CHARGE:  cpu time   15.0657: real time   15.0797
    --------------------------------------------
      LOOP:  cpu time  632.0759: real time  639.4889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5297380E-03  (-0.2207122E-03)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9716131 magnetization     201.5112682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123274.14050084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.08496231
  PAW double counting   =    309759.68474991  -316167.99456877
  entropy T*S    EENTRO =        -0.06951556
  eigenvalues    EBANDS =    -40496.39039014
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11207635 eV

  energy without entropy =    -2609.04256079  energy(sigma->0) =    -2609.07731857


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0277
    SETDIJ:  cpu time    0.0770: real time    0.0775
    TRIAL :  cpu time  495.8656: real time  503.1257
    CORREC:  cpu time  114.7506: real time  120.4552
    CHARGE:  cpu time   15.1357: real time   15.1874
    --------------------------------------------
      LOOP:  cpu time  626.8547: real time  639.9207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2207423E-03  (-0.1857733E-03)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9718385 magnetization     201.5112428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123274.13765365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.08949013
  PAW double counting   =    309759.76256593  -316168.07188736
  entropy T*S    EENTRO =        -0.06959925
  eigenvalues    EBANDS =    -40496.39833703
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11229710 eV

  energy without entropy =    -2609.04269785  energy(sigma->0) =    -2609.07749747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0253
    SETDIJ:  cpu time    0.0670: real time    0.0668
    TRIAL :  cpu time  491.5413: real time  503.2444
    CORREC:  cpu time  110.3772: real time  120.3989
    CHARGE:  cpu time   15.1327: real time   15.1548
    --------------------------------------------
      LOOP:  cpu time  618.1420: real time  639.9377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1857773E-03  (-0.1138007E-03)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9717715 magnetization     201.5111472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123274.13267687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09196360
  PAW double counting   =    309759.77764682  -316168.08127168
  entropy T*S    EENTRO =        -0.06947872
  eigenvalues    EBANDS =    -40496.41158595
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11248287 eV

  energy without entropy =    -2609.04300416  energy(sigma->0) =    -2609.07774351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0269
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  492.0482: real time  503.1260
    CORREC:  cpu time  110.6642: real time  120.7561
    CHARGE:  cpu time   15.0717: real time   15.0952
    --------------------------------------------
      LOOP:  cpu time  618.8919: real time  640.3634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1138698E-03  (-0.4186976E-04)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9716644 magnetization     201.5110688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123274.14383982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09061723
  PAW double counting   =    309759.74761466  -316168.04708325
  entropy T*S    EENTRO =        -0.06951271
  eigenvalues    EBANDS =    -40496.40346730
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11259674 eV

  energy without entropy =    -2609.04308404  energy(sigma->0) =    -2609.07784039


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0294
    SETDIJ:  cpu time    0.0660: real time    0.0669
    TRIAL :  cpu time  491.7862: real time  502.6267
    CORREC:  cpu time  114.8685: real time  120.5102
    EDDIAG:  cpu time   91.1791: real time   92.3736
    CHARGE:  cpu time   15.0747: real time   15.1325
    --------------------------------------------
      LOOP:  cpu time  714.0145: real time  731.7899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4182290E-04  (-0.3877829E-04)
 number of electron    2882.0000163 magnetization     318.0000063
 augmentation part      857.9714277 magnetization     201.5109645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9064.30062014
  Ewald energy   TEWEN  =   -170687.27783125
  -Hartree energ DENC   =   -123274.13205767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.08873390
  PAW double counting   =    309759.72302377  -316168.02292161
  entropy T*S    EENTRO =        -0.06955409
  eigenvalues    EBANDS =    -40496.41294470
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11263857 eV

  energy without entropy =    -2609.04308448  energy(sigma->0) =    -2609.07786152


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.6780


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6823       2 -43.6575       3 -43.6839       4 -43.6573       5 -43.6950
       6 -43.7396       7 -43.6924       8 -43.7338       9 -45.9975      10 -46.0432
      11 -45.9998      12 -46.0445      13 -45.9459      14 -45.9254      15 -45.9469
      16 -45.9273      17 -46.0725      18 -45.8512      19 -46.0696      20 -45.8499
      21 -45.8532      22 -45.8307      23 -45.8521      24 -45.8296      25 -45.9046
      26 -45.8625      27 -45.9054      28 -45.8618      29 -46.0453      30 -45.8677
      31 -46.0468      32 -45.8708      33 -45.9004      34 -45.6716      35 -45.8986
      36 -45.6729      37 -45.6656      38 -45.6359      39 -45.6665      40 -45.6357
      41 -45.5703      42 -45.5318      43 -45.5706      44 -45.5325      45 -45.7225
      46 -45.5601      47 -45.7184      48 -45.5592      49 -45.6173      50 -45.6230
      51 -45.6173      52 -45.6220      53 -45.6664      54 -45.6412      55 -45.6677
      56 -45.6402      57 -45.6817      58 -45.6191      59 -45.6826      60 -45.6186
      61 -45.5661      62 -45.5897      63 -45.5650      64 -45.5880      65 -82.4159
      66 -82.3938      67 -82.4156      68 -82.3938      69 -82.4273      70 -82.4689
      71 -82.4278      72 -82.4673      73 -82.3921      74 -82.4861      75 -82.3923
      76 -82.4855      77 -82.3503      78 -82.3494      79 -82.3503      80 -82.3490
      81 -82.4666      82 -82.3969      83 -82.4663      84 -82.3964      85 -82.3712
      86 -82.3515      87 -82.3708      88 -82.3514      89 -82.3957      90 -82.4019
      91 -82.3968      92 -82.4018      93 -82.3748      94 -82.3601      95 -82.3756
      96 -82.3600      97 -82.3920      98 -82.3579      99 -82.3938     100 -82.3579
     101 -82.3059     102 -82.3319     103 -82.3054     104 -82.3312     105 -82.3958
     106 -82.3604     107 -82.3963     108 -82.3610     109 -82.3237     110 -82.3484
     111 -82.3241     112 -82.3487     113 -82.3775     114 -82.3059     115 -82.3760
     116 -82.3055     117 -82.3505     118 -82.3032     119 -82.3511     120 -82.3040
     121 -82.3657     122 -82.3471     123 -82.3637     124 -82.3471     125 -82.2345
     126 -82.3510     127 -82.2352     128 -82.3520     129 -76.4710     130 -76.3777
     131 -76.4722     132 -76.3787     133 -76.3510     134 -76.3422     135 -76.3527
     136 -76.3427     137 -76.4238     138 -76.4125     139 -76.4239     140 -76.4122
     141 -76.5067     142 -76.5158     143 -76.5069     144 -76.5144     145 -76.3795
     146 -76.3799     147 -76.3598     148 -76.3496     149 -76.3598     150 -76.3493
     151 -76.4458     152 -76.3815     153 -76.4453     154 -76.3816     155 -76.3938
     156 -76.3588     157 -76.3939     158 -76.3594     159 -71.2529     160 -71.2578
     161 -71.2536     162 -71.2578     163 -71.2919     164 -71.4231     165 -71.2913
     166 -71.4218     167 -71.2950     168 -71.2036     169 -71.2947     170 -71.2037
     171 -71.2619     172 -71.2011     173 -71.2613     174 -71.2004     175 -72.3829
     176 -72.3862     177 -72.3830     178 -72.3858     179 -72.4482     180 -72.3753
     181 -72.4474     182 -72.3755     183 -72.4573     184 -72.3257     185 -72.4575
     186 -72.3263     187 -72.3061     188 -72.2917     189 -72.3060     190 -72.2920
     191 -72.3771     192 -72.4399     193 -72.3764     194 -72.4400     195 -72.3403
     196 -72.3392     197 -72.3403     198 -72.3391     199 -72.3598     200 -72.3602
     201 -72.3601     202 -72.3603     203 -72.3574     204 -72.4560     205 -72.3584
     206 -72.4552     207 -72.4212     208 -72.3127     209 -72.4227     210 -72.3124
     211 -72.2751     212 -72.2524     213 -72.2746     214 -72.2519     215 -73.0440
     216 -72.2903     217 -73.0429     218 -72.2899     219 -72.2700     220 -72.2555
     221 -72.2709     222 -72.2553     223 -72.2846     224 -72.2621     225 -72.2844
     226 -72.2617     227 -72.3858     228 -72.3247     229 -72.3871     230 -72.3248
     231 -72.3226     232 -72.3022     233 -72.3227     234 -72.3023     235 -73.0711
     236 -72.3380     237 -73.0720     238 -72.3376     239 -72.3822     240 -72.3448
     241 -72.3832     242 -72.3445     243 -72.3329     244 -72.3487     245 -72.3340
     246 -72.3483     247 -72.4023     248 -72.3063     249 -72.4021     250 -72.3068
     251 -72.3114     252 -72.2880     253 -72.3119     254 -72.2879     255 -72.4087
     256 -72.3671     257 -72.4082     258 -72.3670     259 -72.3954     260 -72.3668
     261 -72.3946     262 -72.3665     263 -72.3737     264 -72.3335     265 -72.3734
     266 -72.3334     267 -72.3154     268 -72.3007     269 -72.3149     270 -72.3002
     271 -72.4295     272 -72.3424     273 -72.4316     274 -72.3426     275 -72.2952
     276 -72.2807     277 -72.2959     278 -72.2804     279 -72.3994     280 -72.3768
     281 -72.3990     282 -72.3769     283 -72.4825     284 -72.4176     285 -72.4807
     286 -72.4168     287 -72.3497     288 -72.3267     289 -72.3508     290 -72.3268
     291 -72.4153     292 -72.3601     293 -72.4178     294 -72.3600     295 -72.4658
     296 -72.3337     297 -72.4648     298 -72.3332     299 -72.3024     300 -72.2786
     301 -72.3016     302 -72.2786     303 -72.4130     304 -72.3343     305 -72.4124
     306 -72.3344     307 -72.3687     308 -72.3228     309 -72.3699     310 -72.3232
     311 -72.4112     312 -72.4033     313 -72.4104     314 -72.4038     315 -72.3746
     316 -72.3992     317 -72.3739     318 -72.3985     319 -72.4148     320 -72.3546
     321 -72.4147     322 -72.3539     323 -72.3523     324 -72.3318     325 -72.3525
     326 -72.3317     327 -72.3066     328 -72.3149     329 -72.3070     330 -72.3148
     331 -72.2539     332 -72.2777     333 -72.2530     334 -72.2782     335 -73.0874
     336 -72.3158     337 -73.0879     338 -72.3161     339 -72.2881     340 -72.2798
     341 -72.2878     342 -72.2795     343 -72.3988     344 -72.3850     345 -72.3992
     346 -72.3852     347 -72.4291     348 -72.5341     349 -72.4290     350 -72.5322
     351 -72.2943     352 -72.4143     353 -72.2944     354 -72.4140     355 -72.2405
     356 -72.2385     357 -72.2412     358 -72.2391     359 -72.2923     360 -72.2888
     361 -72.2923     362 -72.2884     363 -73.0540     364 -72.3061     365 -73.0550
     366 -72.3072     367 -79.0483     368 -79.0473
 
 
 
 E-fermi :   2.8581     XC(G=0):  -8.9785     alpha+bet : -9.3149


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0517      1.00000
      2     -55.0508      1.00000
      3     -54.2040      1.00000
      4     -54.2033      1.00000
      5     -54.1979      1.00000
      6     -54.1959      1.00000
      7     -54.1740      1.00000
      8     -54.1735      1.00000
      9     -54.1660      1.00000
     10     -54.1654      1.00000
     11     -54.1587      1.00000
     12     -54.1582      1.00000
     13     -54.1532      1.00000
     14     -54.1529      1.00000
     15     -54.1501      1.00000
     16     -54.1498      1.00000
     17     -54.1364      1.00000
     18     -54.1360      1.00000
     19     -54.1358      1.00000
     20     -54.1345      1.00000
     21     -54.1336      1.00000
     22     -54.1335      1.00000
     23     -54.1317      1.00000
     24     -54.1316      1.00000
     25     -54.1300      1.00000
     26     -54.1287      1.00000
     27     -54.1247      1.00000
     28     -54.1241      1.00000
     29     -54.1241      1.00000
     30     -54.1224      1.00000
     31     -54.1223      1.00000
     32     -54.1222      1.00000
     33     -54.1172      1.00000
     34     -54.1166      1.00000
     35     -54.1149      1.00000
     36     -54.1149      1.00000
     37     -54.1140      1.00000
     38     -54.1129      1.00000
     39     -54.1127      1.00000
     40     -54.1125      1.00000
     41     -54.1115      1.00000
     42     -54.1110      1.00000
     43     -54.1109      1.00000
     44     -54.1101      1.00000
     45     -54.1034      1.00000
     46     -54.1032      1.00000
     47     -54.1021      1.00000
     48     -54.1017      1.00000
     49     -54.0940      1.00000
     50     -54.0938      1.00000
     51     -54.0935      1.00000
     52     -54.0934      1.00000
     53     -54.0930      1.00000
     54     -54.0928      1.00000
     55     -54.0927      1.00000
     56     -54.0927      1.00000
     57     -54.0926      1.00000
     58     -54.0924      1.00000
     59     -54.0901      1.00000
     60     -54.0900      1.00000
     61     -54.0900      1.00000
     62     -54.0895      1.00000
     63     -54.0888      1.00000
     64     -54.0884      1.00000
     65     -54.0870      1.00000
     66     -54.0861      1.00000
     67     -54.0861      1.00000
     68     -54.0861      1.00000
     69     -54.0860      1.00000
     70     -54.0850      1.00000
     71     -54.0845      1.00000
     72     -54.0843      1.00000
     73     -54.0823      1.00000
     74     -54.0817      1.00000
     75     -54.0816      1.00000
     76     -54.0810      1.00000
     77     -54.0808      1.00000
     78     -54.0803      1.00000
     79     -54.0747      1.00000
     80     -54.0746      1.00000
     81     -54.0729      1.00000
     82     -54.0726      1.00000
     83     -54.0723      1.00000
     84     -54.0717      1.00000
     85     -54.0714      1.00000
     86     -54.0712      1.00000
     87     -54.0702      1.00000
     88     -54.0698      1.00000
     89     -54.0696      1.00000
     90     -54.0695      1.00000
     91     -54.0681      1.00000
     92     -54.0678      1.00000
     93     -54.0643      1.00000
     94     -54.0630      1.00000
     95     -54.0612      1.00000
     96     -54.0612      1.00000
     97     -54.0609      1.00000
     98     -54.0606      1.00000
     99     -54.0600      1.00000
    100     -54.0591      1.00000
    101     -54.0589      1.00000
    102     -54.0581      1.00000
    103     -54.0578      1.00000
    104     -54.0574      1.00000
    105     -54.0562      1.00000
    106     -54.0542      1.00000
    107     -54.0539      1.00000
    108     -54.0537      1.00000
    109     -54.0534      1.00000
    110     -54.0532      1.00000
    111     -54.0530      1.00000
    112     -54.0530      1.00000
    113     -54.0518      1.00000
    114     -54.0516      1.00000
    115     -54.0499      1.00000
    116     -54.0499      1.00000
    117     -54.0495      1.00000
    118     -54.0486      1.00000
    119     -54.0469      1.00000
    120     -54.0468      1.00000
    121     -54.0464      1.00000
    122     -54.0461      1.00000
    123     -54.0460      1.00000
    124     -54.0455      1.00000
    125     -54.0454      1.00000
    126     -54.0450      1.00000
    127     -54.0450      1.00000
    128     -54.0449      1.00000
    129     -54.0445      1.00000
    130     -54.0427      1.00000
    131     -54.0414      1.00000
    132     -54.0410      1.00000
    133     -54.0357      1.00000
    134     -54.0356      1.00000
    135     -54.0351      1.00000
    136     -54.0348      1.00000
    137     -54.0344      1.00000
    138     -54.0335      1.00000
    139     -54.0326      1.00000
    140     -54.0324      1.00000
    141     -54.0295      1.00000
    142     -54.0290      1.00000
    143     -54.0287      1.00000
    144     -54.0286      1.00000
    145     -54.0266      1.00000
    146     -54.0261      1.00000
    147     -54.0242      1.00000
    148     -54.0241      1.00000
    149     -54.0234      1.00000
    150     -54.0228      1.00000
    151     -54.0200      1.00000
    152     -54.0195      1.00000
    153     -54.0189      1.00000
    154     -54.0180      1.00000
    155     -54.0176      1.00000
    156     -54.0174      1.00000
    157     -54.0126      1.00000
    158     -54.0119      1.00000
    159     -54.0114      1.00000
    160     -54.0114      1.00000
    161     -54.0082      1.00000
    162     -54.0081      1.00000
    163     -54.0018      1.00000
    164     -54.0016      1.00000
    165     -54.0006      1.00000
    166     -54.0002      1.00000
    167     -53.9946      1.00000
    168     -53.9941      1.00000
    169     -53.9890      1.00000
    170     -53.9890      1.00000
    171     -53.9882      1.00000
    172     -53.9882      1.00000
    173     -53.9859      1.00000
    174     -53.9858      1.00000
    175     -53.9857      1.00000
    176     -53.9856      1.00000
    177     -53.9855      1.00000
    178     -53.9853      1.00000
    179     -53.9820      1.00000
    180     -53.9816      1.00000
    181     -53.9799      1.00000
    182     -53.9794      1.00000
    183     -53.9716      1.00000
    184     -53.9713      1.00000
    185     -53.9677      1.00000
    186     -53.9667      1.00000
    187     -53.9659      1.00000
    188     -53.9654      1.00000
    189     -53.9545      1.00000
    190     -53.9537      1.00000
    191     -53.9194      1.00000
    192     -53.9186      1.00000
    193     -53.8323      1.00000
    194     -53.8315      1.00000
    195     -38.6804      1.00000
    196     -38.6753      1.00000
    197     -38.6746      1.00000
    198     -38.6694      1.00000
    199     -38.6392      1.00000
    200     -38.6365      1.00000
    201     -38.6312      1.00000
    202     -38.6286      1.00000
    203     -38.6276      1.00000
    204     -38.6260      1.00000
    205     -38.6218      1.00000
    206     -38.6203      1.00000
    207     -38.6123      1.00000
    208     -38.6065      1.00000
    209     -38.6013      1.00000
    210     -38.6010      1.00000
    211     -38.5944      1.00000
    212     -38.5942      1.00000
    213     -38.5632      1.00000
    214     -38.5606      1.00000
    215     -38.5511      1.00000
    216     -38.5496      1.00000
    217     -38.5259      1.00000
    218     -38.5257      1.00000
    219     -37.2406      1.00000
    220     -37.2380      1.00000
    221     -37.2116      1.00000
    222     -37.2100      1.00000
    223     -37.1983      1.00000
    224     -37.1970      1.00000
    225     -37.1530      1.00000
    226     -37.1508      1.00000
    227     -37.0999      1.00000
    228     -37.0990      1.00000
    229     -37.0821      1.00000
    230     -37.0804      1.00000
    231     -37.0735      1.00000
    232     -37.0718      1.00000
    233     -37.0664      1.00000
    234     -37.0656      1.00000
    235     -37.0347      1.00000
    236     -37.0319      1.00000
    237     -37.0255      1.00000
    238     -37.0249      1.00000
    239     -37.0169      1.00000
    240     -37.0167      1.00000
    241     -37.0159      1.00000
    242     -37.0155      1.00000
    243     -36.9952      1.00000
    244     -36.9942      1.00000
    245     -36.9173      1.00000
    246     -36.9136      1.00000
    247     -36.8668      1.00000
    248     -36.8660      1.00000
    249     -36.8516      1.00000
    250     -36.8503      1.00000
    251     -36.8475      1.00000
    252     -36.8464      1.00000
    253     -36.8419      1.00000
    254     -36.8410      1.00000
    255     -36.8274      1.00000
    256     -36.8265      1.00000
    257     -36.8117      1.00000
    258     -36.8114      1.00000
    259     -36.8081      1.00000
    260     -36.8073      1.00000
    261     -36.8054      1.00000
    262     -36.8053      1.00000
    263     -36.8023      1.00000
    264     -36.8017      1.00000
    265     -36.7736      1.00000
    266     -36.7720      1.00000
    267     -36.7652      1.00000
    268     -36.7649      1.00000
    269     -36.7546      1.00000
    270     -36.7536      1.00000
    271     -36.7524      1.00000
    272     -36.7515      1.00000
    273     -36.7268      1.00000
    274     -36.7261      1.00000
    275     -31.4398      1.00000
    276     -31.4390      1.00000
    277     -31.4382      1.00000
    278     -31.4375      1.00000
    279     -31.4025      1.00000
    280     -31.4019      1.00000
    281     -18.5424      1.00000
    282     -18.5404      1.00000
    283     -18.5103      1.00000
    284     -18.5085      1.00000
    285     -18.4867      1.00000
    286     -18.4843      1.00000
    287     -18.4667      1.00000
    288     -18.4654      1.00000
    289     -18.4546      1.00000
    290     -18.4528      1.00000
    291     -18.4331      1.00000
    292     -18.4313      1.00000
    293     -18.4238      1.00000
    294     -18.4220      1.00000
    295     -18.4158      1.00000
    296     -18.4145      1.00000
    297     -18.3794      1.00000
    298     -18.3773      1.00000
    299     -18.3731      1.00000
    300     -18.3726      1.00000
    301     -18.3722      1.00000
    302     -18.3718      1.00000
    303     -18.3629      1.00000
    304     -18.3616      1.00000
    305     -18.3553      1.00000
    306     -18.3550      1.00000
    307     -18.3430      1.00000
    308     -18.3419      1.00000
    309     -18.3366      1.00000
    310     -18.3347      1.00000
    311     -18.3319      1.00000
    312     -18.3316      1.00000
    313     -18.3246      1.00000
    314     -18.3237      1.00000
    315     -18.3231      1.00000
    316     -18.3195      1.00000
    317     -18.3133      1.00000
    318     -18.3128      1.00000
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   1462       1.2440      1.00000
   1463       1.2595      1.00000
   1464       1.2630      1.00000
   1465       1.2646      1.00000
   1466       1.2766      1.00000
   1467       1.2800      1.00000
   1468       1.2865      1.00000
   1469       1.2924      1.00000
   1470       1.2987      1.00000
   1471       1.3084      1.00000
   1472       1.3095      1.00000
   1473       1.3155      1.00000
   1474       1.3229      1.00000
   1475       1.3261      1.00000
   1476       1.3316      1.00000
   1477       1.3369      1.00000
   1478       1.3386      1.00000
   1479       1.3495      1.00000
   1480       1.3599      1.00000
   1481       1.3637      1.00000
   1482       1.3649      1.00000
   1483       1.3710      1.00000
   1484       1.3751      1.00000
   1485       1.3810      1.00000
   1486       1.3831      1.00000
   1487       1.3936      1.00000
   1488       1.3961      1.00000
   1489       1.4013      1.00000
   1490       1.4030      1.00000
   1491       1.4097      1.00000
   1492       1.4138      1.00000
   1493       1.4218      1.00000
   1494       1.4282      1.00000
   1495       1.4301      1.00000
   1496       1.4341      1.00000
   1497       1.4363      1.00000
   1498       1.4365      1.00000
   1499       1.4462      1.00000
   1500       1.4486      1.00000
   1501       1.4562      1.00000
   1502       1.4563      1.00000
   1503       1.4631      1.00000
   1504       1.4646      1.00000
   1505       1.4654      1.00000
   1506       1.4721      1.00000
   1507       1.4756      1.00000
   1508       1.4871      1.00000
   1509       1.4901      1.00000
   1510       1.4946      1.00000
   1511       1.4947      1.00000
   1512       1.4980      1.00000
   1513       1.5010      1.00000
   1514       1.5033      1.00000
   1515       1.5071      1.00000
   1516       1.5141      1.00000
   1517       1.5167      1.00000
   1518       1.5177      1.00000
   1519       1.5270      1.00000
   1520       1.5272      1.00000
   1521       1.5304      1.00000
   1522       1.5341      1.00000
   1523       1.5388      1.00000
   1524       1.5461      1.00000
   1525       1.5496      1.00000
   1526       1.5508      1.00000
   1527       1.5557      1.00000
   1528       1.5623      1.00000
   1529       1.5669      1.00000
   1530       1.5762      1.00000
   1531       1.5768      1.00000
   1532       1.5841      1.00000
   1533       1.5891      1.00000
   1534       1.5929      1.00000
   1535       1.5966      1.00000
   1536       1.6001      1.00000
   1537       1.6059      1.00000
   1538       1.6139      1.00000
   1539       1.6193      1.00000
   1540       1.6210      1.00000
   1541       1.6266      1.00000
   1542       1.6347      1.00000
   1543       1.6413      1.00000
   1544       1.6433      1.00000
   1545       1.6511      1.00000
   1546       1.6546      1.00000
   1547       1.6593      1.00000
   1548       1.6675      1.00000
   1549       1.6775      1.00000
   1550       1.6884      1.00000
   1551       1.6905      1.00000
   1552       1.6922      1.00000
   1553       1.7312      1.00000
   1554       1.7462      1.00000
   1555       1.7481      1.00000
   1556       1.7553      1.00000
   1557       1.7743      1.00000
   1558       1.7848      1.00000
   1559       1.7855      1.00000
   1560       1.7971      1.00000
   1561       1.8131      1.00000
   1562       1.8225      1.00000
   1563       1.8317      1.00000
   1564       1.8454      1.00000
   1565       1.8526      1.00000
   1566       1.8605      1.00000
   1567       1.8706      1.00000
   1568       1.8766      1.00000
   1569       1.8978      1.00000
   1570       1.9001      1.00000
   1571       1.9014      1.00000
   1572       1.9064      1.00000
   1573       1.9187      1.00000
   1574       1.9237      1.00000
   1575       1.9281      1.00000
   1576       1.9297      1.00000
   1577       1.9571      1.00000
   1578       1.9634      1.00000
   1579       1.9742      1.00000
   1580       1.9927      1.00000
   1581       2.0068      1.00000
   1582       2.0080      1.00000
   1583       2.0125      1.00000
   1584       2.0219      1.00000
   1585       2.0902      1.00000
   1586       2.0916      1.00000
   1587       2.1042      1.00000
   1588       2.1087      1.00000
   1589       2.1281      1.00000
   1590       2.1344      1.00000
   1591       2.1567      1.00000
   1592       2.1581      1.00000
   1593       2.1725      1.00000
   1594       2.1782      1.00000
   1595       2.1786      1.00000
   1596       2.1853      1.00000
   1597       2.1920      1.00000
   1598       2.1935      1.00000
   1599       2.1958      1.00000
   1600       2.1987      1.00000
   1601       4.5117      0.00000
   1602       4.8495      0.00000
   1603       4.8599      0.00000
   1604       4.9118      0.00000
   1605       4.9140      0.00000
   1606       4.9245      0.00000
   1607       4.9645      0.00000
   1608       4.9656      0.00000
   1609       5.2960      0.00000
   1610       5.3066      0.00000
   1611       5.3133      0.00000
   1612       5.5969      0.00000
   1613       5.6304      0.00000
   1614       5.6337      0.00000
   1615       5.6578      0.00000
   1616       5.7636      0.00000
   1617       5.7891      0.00000
   1618       5.7893      0.00000
   1619       5.8563      0.00000
   1620       5.8712      0.00000
   1621       5.8792      0.00000
   1622       5.8867      0.00000
   1623       5.9060      0.00000
   1624       5.9453      0.00000
   1625       5.9646      0.00000
   1626       6.0159      0.00000
   1627       6.0244      0.00000
   1628       6.0668      0.00000
   1629       6.0933      0.00000
   1630       6.2638      0.00000
   1631       6.3243      0.00000
   1632       6.3296      0.00000
   1633       6.3821      0.00000
   1634       6.3908      0.00000
   1635       6.4038      0.00000
   1636       6.4087      0.00000
   1637       6.4226      0.00000
   1638       6.4341      0.00000
   1639       6.4361      0.00000
   1640       6.4416      0.00000
   1641       6.5732      0.00000
   1642       6.5914      0.00000
   1643       6.5948      0.00000
   1644       6.6229      0.00000
   1645       6.6406      0.00000
   1646       6.6498      0.00000
   1647       6.6564      0.00000
   1648       6.6887      0.00000
   1649       6.7069      0.00000
   1650       6.7214      0.00000
   1651       6.7355      0.00000
   1652       6.7482      0.00000
   1653       6.7824      0.00000
   1654       6.7844      0.00000
   1655       6.7912      0.00000
   1656       6.8138      0.00000
   1657       6.8301      0.00000
   1658       6.8529      0.00000
   1659       6.8768      0.00000
   1660       6.8819      0.00000
   1661       6.8903      0.00000
   1662       6.9079      0.00000
   1663       6.9140      0.00000
   1664       6.9248      0.00000
   1665       6.9365      0.00000
   1666       6.9443      0.00000
   1667       6.9493      0.00000
   1668       6.9555      0.00000
   1669       6.9657      0.00000
   1670       6.9674      0.00000
   1671       6.9826      0.00000
   1672       6.9864      0.00000
   1673       6.9933      0.00000
   1674       7.0091      0.00000
   1675       7.0471      0.00000
   1676       7.0572      0.00000
   1677       7.0958      0.00000
   1678       7.0971      0.00000
   1679       7.1133      0.00000
   1680       7.1260      0.00000
   1681       7.1269      0.00000
   1682       7.1347      0.00000
   1683       7.1467      0.00000
   1684       7.1513      0.00000
   1685       7.1570      0.00000
   1686       7.1695      0.00000
   1687       7.1781      0.00000
   1688       7.1888      0.00000
   1689       7.1907      0.00000
   1690       7.1937      0.00000
   1691       7.2025      0.00000
   1692       7.2088      0.00000
   1693       7.2154      0.00000
   1694       7.2273      0.00000
   1695       7.2285      0.00000
   1696       7.2363      0.00000
   1697       7.2385      0.00000
   1698       7.2455      0.00000
   1699       7.2460      0.00000
   1700       7.2545      0.00000
   1701       7.2581      0.00000
   1702       7.2676      0.00000
   1703       7.2707      0.00000
   1704       7.2775      0.00000
   1705       7.2812      0.00000
   1706       7.2885      0.00000
   1707       7.4238      0.00000
   1708       7.4314      0.00000
   1709       7.4516      0.00000
   1710       7.4599      0.00000
   1711       7.4740      0.00000
   1712       7.4797      0.00000
   1713       7.4944      0.00000
   1714       7.4960      0.00000
   1715       7.4980      0.00000
   1716       7.5061      0.00000
   1717       7.5127      0.00000
   1718       7.5219      0.00000
   1719       7.5241      0.00000
   1720       7.5397      0.00000
   1721       7.5547      0.00000
   1722       7.5662      0.00000
   1723       7.5682      0.00000
   1724       7.5751      0.00000
   1725       7.5849      0.00000
   1726       7.5886      0.00000
   1727       7.5958      0.00000
   1728       7.5994      0.00000
   1729       7.6096      0.00000
   1730       7.6139      0.00000
   1731       7.6240      0.00000
   1732       7.6264      0.00000
   1733       7.6490      0.00000
   1734       7.6513      0.00000
   1735       7.6593      0.00000
   1736       7.6689      0.00000
   1737       7.6759      0.00000
   1738       7.6796      0.00000
   1739       7.6876      0.00000
   1740       7.6913      0.00000
   1741       7.6991      0.00000
   1742       7.7047      0.00000
   1743       7.7124      0.00000
   1744       7.7226      0.00000
   1745       7.7437      0.00000
   1746       7.7514      0.00000
   1747       7.7672      0.00000
   1748       7.7918      0.00000
   1749       7.7945      0.00000
   1750       7.8000      0.00000
   1751       7.8066      0.00000
   1752       7.8089      0.00000
   1753       7.8343      0.00000
   1754       7.8426      0.00000
   1755       7.8927      0.00000
   1756       7.9065      0.00000
   1757       7.9230      0.00000
   1758       7.9465      0.00000
   1759       7.9814      0.00000
   1760       7.9885      0.00000
   1761       8.0078      0.00000
   1762       8.0116      0.00000
   1763       8.0287      0.00000
   1764       8.0323      0.00000
   1765       8.0384      0.00000
   1766       8.0545      0.00000
   1767       8.0587      0.00000
   1768       8.0658      0.00000
   1769       8.0683      0.00000
   1770       8.0749      0.00000
   1771       8.0831      0.00000
   1772       8.0888      0.00000
   1773       8.1105      0.00000
   1774       8.1202      0.00000
   1775       8.1345      0.00000
   1776       8.1423      0.00000
   1777       8.1505      0.00000
   1778       8.1572      0.00000
   1779       8.1602      0.00000
   1780       8.1732      0.00000
   1781       8.1785      0.00000
   1782       8.1857      0.00000
   1783       8.1964      0.00000
   1784       8.2083      0.00000
   1785       8.2184      0.00000
   1786       8.2268      0.00000
   1787       8.2348      0.00000
   1788       8.2461      0.00000
   1789       8.2517      0.00000
   1790       8.2577      0.00000
   1791       8.2631      0.00000
   1792       8.2717      0.00000
   1793       8.2746      0.00000
   1794       8.2853      0.00000
   1795       8.2976      0.00000
   1796       8.3077      0.00000
   1797       8.3101      0.00000
   1798       8.3196      0.00000
   1799       8.3233      0.00000
   1800       8.3255      0.00000
   1801       8.3299      0.00000
   1802       8.3410      0.00000
   1803       8.3490      0.00000
   1804       8.3527      0.00000
   1805       8.3554      0.00000
   1806       8.3682      0.00000
   1807       8.3794      0.00000
   1808       8.3884      0.00000
   1809       8.4011      0.00000
   1810       8.4034      0.00000
   1811       8.4118      0.00000
   1812       8.4217      0.00000
   1813       8.4311      0.00000
   1814       8.4423      0.00000
   1815       8.4474      0.00000
   1816       8.4542      0.00000
   1817       8.4628      0.00000
   1818       8.4698      0.00000
   1819       8.4782      0.00000
   1820       8.4816      0.00000
   1821       8.4993      0.00000
   1822       8.5053      0.00000
   1823       8.5218      0.00000
   1824       8.5323      0.00000
   1825       8.5421      0.00000
   1826       8.5591      0.00000
   1827       8.5648      0.00000
   1828       8.5764      0.00000
   1829       8.5861      0.00000
   1830       8.6016      0.00000
   1831       8.6098      0.00000
   1832       8.6266      0.00000
   1833       8.6505      0.00000
   1834       8.6675      0.00000
   1835       8.6791      0.00000
   1836       8.6837      0.00000
   1837       8.6917      0.00000
   1838       8.7023      0.00000
   1839       8.7120      0.00000
   1840       8.7178      0.00000
   1841       8.7311      0.00000
   1842       8.7403      0.00000
   1843       8.7475      0.00000
   1844       8.7583      0.00000
   1845       8.7647      0.00000
   1846       8.7801      0.00000
   1847       8.7878      0.00000
   1848       8.7903      0.00000
   1849       8.8060      0.00000
   1850       8.8221      0.00000
   1851       8.8311      0.00000
   1852       8.8440      0.00000
   1853       8.8510      0.00000
   1854       8.8674      0.00000
   1855       8.8747      0.00000
   1856       8.8820      0.00000
   1857       8.8954      0.00000
   1858       8.9132      0.00000
   1859       8.9207      0.00000
   1860       8.9311      0.00000
   1861       8.9462      0.00000
   1862       8.9476      0.00000
   1863       8.9702      0.00000
   1864       8.9753      0.00000
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   1867       9.0005      0.00000
   1868       9.0102      0.00000
   1869       9.0198      0.00000
   1870       9.0300      0.00000
   1871       9.0367      0.00000
   1872       9.0393      0.00000
   1873       9.0552      0.00000
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   1875       9.0784      0.00000
   1876       9.0890      0.00000
   1877       9.0973      0.00000
   1878       9.1070      0.00000
   1879       9.1116      0.00000
   1880       9.1301      0.00000
   1881       9.1388      0.00000
   1882       9.1437      0.00000
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   1884       9.1843      0.00000
   1885       9.1930      0.00000
   1886       9.2034      0.00000
   1887       9.2165      0.00000
   1888       9.2390      0.00000
   1889       9.2498      0.00000
   1890       9.2696      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0517      1.00000
      2     -55.0508      1.00000
      3     -54.2040      1.00000
      4     -54.2033      1.00000
      5     -54.1979      1.00000
      6     -54.1959      1.00000
      7     -54.1740      1.00000
      8     -54.1735      1.00000
      9     -54.1660      1.00000
     10     -54.1654      1.00000
     11     -54.1587      1.00000
     12     -54.1582      1.00000
     13     -54.1532      1.00000
     14     -54.1529      1.00000
     15     -54.1501      1.00000
     16     -54.1498      1.00000
     17     -54.1364      1.00000
     18     -54.1360      1.00000
     19     -54.1358      1.00000
     20     -54.1345      1.00000
     21     -54.1336      1.00000
     22     -54.1335      1.00000
     23     -54.1317      1.00000
     24     -54.1316      1.00000
     25     -54.1300      1.00000
     26     -54.1287      1.00000
     27     -54.1247      1.00000
     28     -54.1241      1.00000
     29     -54.1241      1.00000
     30     -54.1224      1.00000
     31     -54.1223      1.00000
     32     -54.1222      1.00000
     33     -54.1172      1.00000
     34     -54.1166      1.00000
     35     -54.1149      1.00000
     36     -54.1149      1.00000
     37     -54.1140      1.00000
     38     -54.1129      1.00000
     39     -54.1127      1.00000
     40     -54.1125      1.00000
     41     -54.1115      1.00000
     42     -54.1110      1.00000
     43     -54.1109      1.00000
     44     -54.1101      1.00000
     45     -54.1034      1.00000
     46     -54.1032      1.00000
     47     -54.1021      1.00000
     48     -54.1017      1.00000
     49     -54.0940      1.00000
     50     -54.0938      1.00000
     51     -54.0935      1.00000
     52     -54.0934      1.00000
     53     -54.0930      1.00000
     54     -54.0928      1.00000
     55     -54.0927      1.00000
     56     -54.0927      1.00000
     57     -54.0926      1.00000
     58     -54.0924      1.00000
     59     -54.0901      1.00000
     60     -54.0900      1.00000
     61     -54.0900      1.00000
     62     -54.0895      1.00000
     63     -54.0888      1.00000
     64     -54.0884      1.00000
     65     -54.0870      1.00000
     66     -54.0861      1.00000
     67     -54.0861      1.00000
     68     -54.0861      1.00000
     69     -54.0860      1.00000
     70     -54.0850      1.00000
     71     -54.0845      1.00000
     72     -54.0843      1.00000
     73     -54.0823      1.00000
     74     -54.0817      1.00000
     75     -54.0816      1.00000
     76     -54.0810      1.00000
     77     -54.0808      1.00000
     78     -54.0803      1.00000
     79     -54.0747      1.00000
     80     -54.0746      1.00000
     81     -54.0729      1.00000
     82     -54.0726      1.00000
     83     -54.0723      1.00000
     84     -54.0717      1.00000
     85     -54.0714      1.00000
     86     -54.0712      1.00000
     87     -54.0702      1.00000
     88     -54.0698      1.00000
     89     -54.0696      1.00000
     90     -54.0695      1.00000
     91     -54.0681      1.00000
     92     -54.0678      1.00000
     93     -54.0643      1.00000
     94     -54.0630      1.00000
     95     -54.0612      1.00000
     96     -54.0612      1.00000
     97     -54.0609      1.00000
     98     -54.0606      1.00000
     99     -54.0600      1.00000
    100     -54.0591      1.00000
    101     -54.0589      1.00000
    102     -54.0581      1.00000
    103     -54.0578      1.00000
    104     -54.0574      1.00000
    105     -54.0562      1.00000
    106     -54.0542      1.00000
    107     -54.0539      1.00000
    108     -54.0537      1.00000
    109     -54.0534      1.00000
    110     -54.0532      1.00000
    111     -54.0530      1.00000
    112     -54.0530      1.00000
    113     -54.0518      1.00000
    114     -54.0516      1.00000
    115     -54.0499      1.00000
    116     -54.0499      1.00000
    117     -54.0495      1.00000
    118     -54.0486      1.00000
    119     -54.0469      1.00000
    120     -54.0468      1.00000
    121     -54.0464      1.00000
    122     -54.0461      1.00000
    123     -54.0460      1.00000
    124     -54.0455      1.00000
    125     -54.0454      1.00000
    126     -54.0450      1.00000
    127     -54.0450      1.00000
    128     -54.0449      1.00000
    129     -54.0445      1.00000
    130     -54.0427      1.00000
    131     -54.0414      1.00000
    132     -54.0410      1.00000
    133     -54.0357      1.00000
    134     -54.0356      1.00000
    135     -54.0351      1.00000
    136     -54.0348      1.00000
    137     -54.0344      1.00000
    138     -54.0335      1.00000
    139     -54.0326      1.00000
    140     -54.0324      1.00000
    141     -54.0295      1.00000
    142     -54.0290      1.00000
    143     -54.0287      1.00000
    144     -54.0286      1.00000
    145     -54.0266      1.00000
    146     -54.0261      1.00000
    147     -54.0242      1.00000
    148     -54.0241      1.00000
    149     -54.0234      1.00000
    150     -54.0228      1.00000
    151     -54.0200      1.00000
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   1710       7.4529      0.00000
   1711       7.4796      0.00000
   1712       7.4806      0.00000
   1713       7.4864      0.00000
   1714       7.4916      0.00000
   1715       7.5022      0.00000
   1716       7.5112      0.00000
   1717       7.5173      0.00000
   1718       7.5200      0.00000
   1719       7.5257      0.00000
   1720       7.5380      0.00000
   1721       7.5420      0.00000
   1722       7.5447      0.00000
   1723       7.5581      0.00000
   1724       7.5760      0.00000
   1725       7.5771      0.00000
   1726       7.5900      0.00000
   1727       7.5914      0.00000
   1728       7.6094      0.00000
   1729       7.6113      0.00000
   1730       7.6221      0.00000
   1731       7.6327      0.00000
   1732       7.6361      0.00000
   1733       7.6468      0.00000
   1734       7.6510      0.00000
   1735       7.6586      0.00000
   1736       7.6677      0.00000
   1737       7.6711      0.00000
   1738       7.6758      0.00000
   1739       7.6813      0.00000
   1740       7.6869      0.00000
   1741       7.6964      0.00000
   1742       7.7166      0.00000
   1743       7.7203      0.00000
   1744       7.7258      0.00000
   1745       7.7369      0.00000
   1746       7.7385      0.00000
   1747       7.7505      0.00000
   1748       7.7529      0.00000
   1749       7.7635      0.00000
   1750       7.7889      0.00000
   1751       7.8080      0.00000
   1752       7.8119      0.00000
   1753       7.8245      0.00000
   1754       7.8724      0.00000
   1755       7.9224      0.00000
   1756       7.9333      0.00000
   1757       7.9543      0.00000
   1758       7.9597      0.00000
   1759       7.9878      0.00000
   1760       7.9921      0.00000
   1761       8.0136      0.00000
   1762       8.0190      0.00000
   1763       8.0254      0.00000
   1764       8.0330      0.00000
   1765       8.0457      0.00000
   1766       8.0574      0.00000
   1767       8.0602      0.00000
   1768       8.0720      0.00000
   1769       8.0845      0.00000
   1770       8.0878      0.00000
   1771       8.1000      0.00000
   1772       8.1076      0.00000
   1773       8.1192      0.00000
   1774       8.1264      0.00000
   1775       8.1349      0.00000
   1776       8.1390      0.00000
   1777       8.1469      0.00000
   1778       8.1550      0.00000
   1779       8.1609      0.00000
   1780       8.1701      0.00000
   1781       8.1737      0.00000
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   1790       8.2421      0.00000
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   1793       8.2646      0.00000
   1794       8.2720      0.00000
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   1797       8.2983      0.00000
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   1799       8.3088      0.00000
   1800       8.3197      0.00000
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   1890       9.2585      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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   1544       1.6439      1.00000
   1545       1.6545      1.00000
   1546       1.6585      1.00000
   1547       1.6592      1.00000
   1548       1.6676      1.00000
   1549       1.6816      1.00000
   1550       1.6850      1.00000
   1551       1.6899      1.00000
   1552       1.6937      1.00000
   1553       1.7320      1.00000
   1554       1.7372      1.00000
   1555       1.7477      1.00000
   1556       1.7586      1.00000
   1557       1.7760      1.00000
   1558       1.7845      1.00000
   1559       1.7847      1.00000
   1560       1.7946      1.00000
   1561       1.8125      1.00000
   1562       1.8219      1.00000
   1563       1.8370      1.00000
   1564       1.8488      1.00000
   1565       1.8548      1.00000
   1566       1.8629      1.00000
   1567       1.8646      1.00000
   1568       1.8763      1.00000
   1569       1.8878      1.00000
   1570       1.8912      1.00000
   1571       1.9039      1.00000
   1572       1.9090      1.00000
   1573       1.9207      1.00000
   1574       1.9214      1.00000
   1575       1.9300      1.00000
   1576       1.9377      1.00000
   1577       1.9676      1.00000
   1578       1.9688      1.00000
   1579       1.9756      1.00000
   1580       1.9845      1.00000
   1581       1.9997      1.00000
   1582       2.0111      1.00000
   1583       2.0156      1.00000
   1584       2.0173      1.00000
   1585       2.0792      1.00000
   1586       2.0961      1.00000
   1587       2.1060      1.00000
   1588       2.1125      1.00000
   1589       2.1306      1.00000
   1590       2.1426      1.00000
   1591       2.1428      1.00000
   1592       2.1579      1.00000
   1593       2.1726      1.00000
   1594       2.1800      1.00000
   1595       2.1807      1.00000
   1596       2.1877      1.00000
   1597       2.1888      1.00000
   1598       2.1940      1.00000
   1599       2.1961      1.00000
   1600       2.1979      1.00000
   1601       4.5033      0.00000
   1602       4.8501      0.00000
   1603       4.8601      0.00000
   1604       4.9174      0.00000
   1605       4.9177      0.00000
   1606       4.9437      0.00000
   1607       4.9660      0.00000
   1608       4.9708      0.00000
   1609       5.2836      0.00000
   1610       5.2888      0.00000
   1611       5.3283      0.00000
   1612       5.5694      0.00000
   1613       5.5906      0.00000
   1614       5.6126      0.00000
   1615       5.6181      0.00000
   1616       5.7642      0.00000
   1617       5.8004      0.00000
   1618       5.8323      0.00000
   1619       5.8516      0.00000
   1620       5.8682      0.00000
   1621       5.8733      0.00000
   1622       5.9034      0.00000
   1623       5.9245      0.00000
   1624       5.9505      0.00000
   1625       6.0307      0.00000
   1626       6.0311      0.00000
   1627       6.0511      0.00000
   1628       6.0720      0.00000
   1629       6.1562      0.00000
   1630       6.2637      0.00000
   1631       6.3042      0.00000
   1632       6.3189      0.00000
   1633       6.3505      0.00000
   1634       6.3621      0.00000
   1635       6.3729      0.00000
   1636       6.3751      0.00000
   1637       6.4044      0.00000
   1638       6.4252      0.00000
   1639       6.4424      0.00000
   1640       6.4544      0.00000
   1641       6.5384      0.00000
   1642       6.5446      0.00000
   1643       6.5918      0.00000
   1644       6.6403      0.00000
   1645       6.6551      0.00000
   1646       6.6622      0.00000
   1647       6.6706      0.00000
   1648       6.6853      0.00000
   1649       6.6866      0.00000
   1650       6.7101      0.00000
   1651       6.7108      0.00000
   1652       6.7406      0.00000
   1653       6.8203      0.00000
   1654       6.8255      0.00000
   1655       6.8313      0.00000
   1656       6.8452      0.00000
   1657       6.8495      0.00000
   1658       6.8618      0.00000
   1659       6.8718      0.00000
   1660       6.8779      0.00000
   1661       6.8819      0.00000
   1662       6.8952      0.00000
   1663       6.9006      0.00000
   1664       6.9238      0.00000
   1665       6.9357      0.00000
   1666       6.9446      0.00000
   1667       6.9478      0.00000
   1668       6.9566      0.00000
   1669       6.9684      0.00000
   1670       6.9726      0.00000
   1671       6.9773      0.00000
   1672       6.9788      0.00000
   1673       6.9904      0.00000
   1674       6.9944      0.00000
   1675       7.0177      0.00000
   1676       7.0521      0.00000
   1677       7.0839      0.00000
   1678       7.0882      0.00000
   1679       7.1288      0.00000
   1680       7.1301      0.00000
   1681       7.1371      0.00000
   1682       7.1475      0.00000
   1683       7.1561      0.00000
   1684       7.1601      0.00000
   1685       7.1656      0.00000
   1686       7.1674      0.00000
   1687       7.1730      0.00000
   1688       7.1903      0.00000
   1689       7.1909      0.00000
   1690       7.2030      0.00000
   1691       7.2060      0.00000
   1692       7.2159      0.00000
   1693       7.2198      0.00000
   1694       7.2227      0.00000
   1695       7.2281      0.00000
   1696       7.2381      0.00000
   1697       7.2410      0.00000
   1698       7.2468      0.00000
   1699       7.2500      0.00000
   1700       7.2554      0.00000
   1701       7.2601      0.00000
   1702       7.2654      0.00000
   1703       7.2698      0.00000
   1704       7.2785      0.00000
   1705       7.2814      0.00000
   1706       7.2933      0.00000
   1707       7.4113      0.00000
   1708       7.4158      0.00000
   1709       7.4395      0.00000
   1710       7.4523      0.00000
   1711       7.4693      0.00000
   1712       7.4881      0.00000
   1713       7.4944      0.00000
   1714       7.4956      0.00000
   1715       7.5019      0.00000
   1716       7.5061      0.00000
   1717       7.5189      0.00000
   1718       7.5278      0.00000
   1719       7.5310      0.00000
   1720       7.5376      0.00000
   1721       7.5428      0.00000
   1722       7.5456      0.00000
   1723       7.5592      0.00000
   1724       7.5800      0.00000
   1725       7.5847      0.00000
   1726       7.5932      0.00000
   1727       7.6023      0.00000
   1728       7.6036      0.00000
   1729       7.6211      0.00000
   1730       7.6228      0.00000
   1731       7.6298      0.00000
   1732       7.6426      0.00000
   1733       7.6443      0.00000
   1734       7.6484      0.00000
   1735       7.6641      0.00000
   1736       7.6665      0.00000
   1737       7.6712      0.00000
   1738       7.6784      0.00000
   1739       7.6857      0.00000
   1740       7.6924      0.00000
   1741       7.7021      0.00000
   1742       7.7076      0.00000
   1743       7.7192      0.00000
   1744       7.7226      0.00000
   1745       7.7285      0.00000
   1746       7.7353      0.00000
   1747       7.7368      0.00000
   1748       7.7514      0.00000
   1749       7.7715      0.00000
   1750       7.7918      0.00000
   1751       7.7939      0.00000
   1752       7.8075      0.00000
   1753       7.8146      0.00000
   1754       7.8831      0.00000
   1755       7.9314      0.00000
   1756       7.9343      0.00000
   1757       7.9642      0.00000
   1758       7.9744      0.00000
   1759       7.9843      0.00000
   1760       7.9881      0.00000
   1761       8.0062      0.00000
   1762       8.0137      0.00000
   1763       8.0192      0.00000
   1764       8.0332      0.00000
   1765       8.0447      0.00000
   1766       8.0557      0.00000
   1767       8.0613      0.00000
   1768       8.0751      0.00000
   1769       8.0848      0.00000
   1770       8.0974      0.00000
   1771       8.1016      0.00000
   1772       8.1103      0.00000
   1773       8.1132      0.00000
   1774       8.1252      0.00000
   1775       8.1360      0.00000
   1776       8.1454      0.00000
   1777       8.1496      0.00000
   1778       8.1569      0.00000
   1779       8.1617      0.00000
   1780       8.1668      0.00000
   1781       8.1746      0.00000
   1782       8.1823      0.00000
   1783       8.1932      0.00000
   1784       8.1988      0.00000
   1785       8.2043      0.00000
   1786       8.2075      0.00000
   1787       8.2155      0.00000
   1788       8.2266      0.00000
   1789       8.2310      0.00000
   1790       8.2374      0.00000
   1791       8.2476      0.00000
   1792       8.2539      0.00000
   1793       8.2586      0.00000
   1794       8.2710      0.00000
   1795       8.2786      0.00000
   1796       8.2875      0.00000
   1797       8.2971      0.00000
   1798       8.3028      0.00000
   1799       8.3065      0.00000
   1800       8.3153      0.00000
   1801       8.3239      0.00000
   1802       8.3311      0.00000
   1803       8.3394      0.00000
   1804       8.3460      0.00000
   1805       8.3566      0.00000
   1806       8.3676      0.00000
   1807       8.3738      0.00000
   1808       8.3821      0.00000
   1809       8.3939      0.00000
   1810       8.4023      0.00000
   1811       8.4065      0.00000
   1812       8.4177      0.00000
   1813       8.4290      0.00000
   1814       8.4414      0.00000
   1815       8.4526      0.00000
   1816       8.4676      0.00000
   1817       8.4828      0.00000
   1818       8.4901      0.00000
   1819       8.4964      0.00000
   1820       8.5109      0.00000
   1821       8.5238      0.00000
   1822       8.5363      0.00000
   1823       8.5493      0.00000
   1824       8.5602      0.00000
   1825       8.5736      0.00000
   1826       8.5837      0.00000
   1827       8.6048      0.00000
   1828       8.6068      0.00000
   1829       8.6195      0.00000
   1830       8.6271      0.00000
   1831       8.6315      0.00000
   1832       8.6453      0.00000
   1833       8.6568      0.00000
   1834       8.6660      0.00000
   1835       8.6754      0.00000
   1836       8.6840      0.00000
   1837       8.6953      0.00000
   1838       8.6997      0.00000
   1839       8.7097      0.00000
   1840       8.7208      0.00000
   1841       8.7291      0.00000
   1842       8.7387      0.00000
   1843       8.7446      0.00000
   1844       8.7525      0.00000
   1845       8.7754      0.00000
   1846       8.7866      0.00000
   1847       8.7900      0.00000
   1848       8.7976      0.00000
   1849       8.8095      0.00000
   1850       8.8265      0.00000
   1851       8.8352      0.00000
   1852       8.8456      0.00000
   1853       8.8508      0.00000
   1854       8.8646      0.00000
   1855       8.8737      0.00000
   1856       8.8789      0.00000
   1857       8.8963      0.00000
   1858       8.9033      0.00000
   1859       8.9158      0.00000
   1860       8.9312      0.00000
   1861       8.9396      0.00000
   1862       8.9524      0.00000
   1863       8.9620      0.00000
   1864       8.9724      0.00000
   1865       8.9747      0.00000
   1866       8.9901      0.00000
   1867       8.9991      0.00000
   1868       9.0023      0.00000
   1869       9.0178      0.00000
   1870       9.0306      0.00000
   1871       9.0426      0.00000
   1872       9.0471      0.00000
   1873       9.0615      0.00000
   1874       9.0754      0.00000
   1875       9.0825      0.00000
   1876       9.0919      0.00000
   1877       9.1038      0.00000
   1878       9.1147      0.00000
   1879       9.1263      0.00000
   1880       9.1378      0.00000
   1881       9.1438      0.00000
   1882       9.1624      0.00000
   1883       9.1701      0.00000
   1884       9.1820      0.00000
   1885       9.1952      0.00000
   1886       9.2058      0.00000
   1887       9.2136      0.00000
   1888       9.2298      0.00000
   1889       9.2418      0.00000
   1890       9.2702      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9428      1.00000
      2     -54.9419      1.00000
      3     -49.7730      1.00000
      4     -49.7724      1.00000
      5     -49.7704      1.00000
      6     -49.7688      1.00000
      7     -49.7577      1.00000
      8     -49.7573      1.00000
      9     -49.7108      1.00000
     10     -49.7102      1.00000
     11     -49.7065      1.00000
     12     -49.7052      1.00000
     13     -49.7038      1.00000
     14     -49.7037      1.00000
     15     -49.6972      1.00000
     16     -49.6959      1.00000
     17     -49.6875      1.00000
     18     -49.6871      1.00000
     19     -49.6839      1.00000
     20     -49.6823      1.00000
     21     -49.6700      1.00000
     22     -49.6698      1.00000
     23     -49.6585      1.00000
     24     -49.6581      1.00000
     25     -49.6478      1.00000
     26     -49.6475      1.00000
     27     -49.6405      1.00000
     28     -49.6395      1.00000
     29     -49.6370      1.00000
     30     -49.6366      1.00000
     31     -49.6283      1.00000
     32     -49.6282      1.00000
     33     -49.6282      1.00000
     34     -49.6277      1.00000
     35     -49.6254      1.00000
     36     -49.6253      1.00000
     37     -49.6253      1.00000
     38     -49.6249      1.00000
     39     -49.6234      1.00000
     40     -49.6233      1.00000
     41     -49.6216      1.00000
     42     -49.6199      1.00000
     43     -49.6171      1.00000
     44     -49.6166      1.00000
     45     -49.6165      1.00000
     46     -49.6163      1.00000
     47     -49.6143      1.00000
     48     -49.6139      1.00000
     49     -49.6136      1.00000
     50     -49.6132      1.00000
     51     -49.6103      1.00000
     52     -49.6103      1.00000
     53     -49.6031      1.00000
     54     -49.6028      1.00000
     55     -49.6018      1.00000
     56     -49.6009      1.00000
     57     -49.6009      1.00000
     58     -49.6009      1.00000
     59     -49.6001      1.00000
     60     -49.5996      1.00000
     61     -49.5995      1.00000
     62     -49.5979      1.00000
     63     -49.5966      1.00000
     64     -49.5966      1.00000
     65     -49.5964      1.00000
     66     -49.5961      1.00000
     67     -49.5955      1.00000
     68     -49.5952      1.00000
     69     -49.5951      1.00000
     70     -49.5947      1.00000
     71     -49.5931      1.00000
     72     -49.5929      1.00000
     73     -49.5860      1.00000
     74     -49.5857      1.00000
     75     -49.5856      1.00000
     76     -49.5844      1.00000
     77     -49.5841      1.00000
     78     -49.5839      1.00000
     79     -49.5837      1.00000
     80     -49.5837      1.00000
     81     -49.5833      1.00000
     82     -49.5832      1.00000
     83     -49.5816      1.00000
     84     -49.5808      1.00000
     85     -49.5806      1.00000
     86     -49.5802      1.00000
     87     -49.5802      1.00000
     88     -49.5796      1.00000
     89     -49.5795      1.00000
     90     -49.5791      1.00000
     91     -49.5785      1.00000
     92     -49.5774      1.00000
     93     -49.5760      1.00000
     94     -49.5754      1.00000
     95     -49.5750      1.00000
     96     -49.5744      1.00000
     97     -49.5739      1.00000
     98     -49.5738      1.00000
     99     -49.5720      1.00000
    100     -49.5717      1.00000
    101     -49.5715      1.00000
    102     -49.5709      1.00000
    103     -49.5696      1.00000
    104     -49.5690      1.00000
    105     -49.5687      1.00000
    106     -49.5686      1.00000
    107     -49.5685      1.00000
    108     -49.5679      1.00000
    109     -49.5679      1.00000
    110     -49.5677      1.00000
    111     -49.5654      1.00000
    112     -49.5648      1.00000
    113     -49.5632      1.00000
    114     -49.5631      1.00000
    115     -49.5626      1.00000
    116     -49.5625      1.00000
    117     -49.5619      1.00000
    118     -49.5618      1.00000
    119     -49.5605      1.00000
    120     -49.5587      1.00000
    121     -49.5545      1.00000
    122     -49.5539      1.00000
    123     -49.5539      1.00000
    124     -49.5538      1.00000
    125     -49.5531      1.00000
    126     -49.5528      1.00000
    127     -49.5519      1.00000
    128     -49.5519      1.00000
    129     -49.5512      1.00000
    130     -49.5511      1.00000
    131     -49.5504      1.00000
    132     -49.5503      1.00000
    133     -49.5499      1.00000
    134     -49.5498      1.00000
    135     -49.5498      1.00000
    136     -49.5489      1.00000
    137     -49.5464      1.00000
    138     -49.5461      1.00000
    139     -49.5459      1.00000
    140     -49.5445      1.00000
    141     -49.5433      1.00000
    142     -49.5427      1.00000
    143     -49.5420      1.00000
    144     -49.5417      1.00000
    145     -49.5415      1.00000
    146     -49.5413      1.00000
    147     -49.5412      1.00000
    148     -49.5409      1.00000
    149     -49.5389      1.00000
    150     -49.5387      1.00000
    151     -49.5370      1.00000
    152     -49.5369      1.00000
    153     -49.5352      1.00000
    154     -49.5351      1.00000
    155     -49.5350      1.00000
    156     -49.5345      1.00000
    157     -49.5317      1.00000
    158     -49.5316      1.00000
    159     -49.5315      1.00000
    160     -49.5312      1.00000
    161     -49.5279      1.00000
    162     -49.5278      1.00000
    163     -49.5277      1.00000
    164     -49.5274      1.00000
    165     -49.5271      1.00000
    166     -49.5271      1.00000
    167     -49.5266      1.00000
    168     -49.5261      1.00000
    169     -49.5256      1.00000
    170     -49.5254      1.00000
    171     -49.5239      1.00000
    172     -49.5236      1.00000
    173     -49.5226      1.00000
    174     -49.5223      1.00000
    175     -49.5199      1.00000
    176     -49.5197      1.00000
    177     -49.5187      1.00000
    178     -49.5187      1.00000
    179     -49.5142      1.00000
    180     -49.5137      1.00000
    181     -49.5094      1.00000
    182     -49.5089      1.00000
    183     -49.4977      1.00000
    184     -49.4972      1.00000
    185     -49.4932      1.00000
    186     -49.4927      1.00000
    187     -49.4867      1.00000
    188     -49.4861      1.00000
    189     -49.4843      1.00000
    190     -49.4835      1.00000
    191     -49.4756      1.00000
    192     -49.4749      1.00000
    193     -49.4178      1.00000
    194     -49.4172      1.00000
    195     -38.6709      1.00000
    196     -38.6651      1.00000
    197     -38.6648      1.00000
    198     -38.6589      1.00000
    199     -38.6297      1.00000
    200     -38.6270      1.00000
    201     -38.6213      1.00000
    202     -38.6188      1.00000
    203     -38.6177      1.00000
    204     -38.6162      1.00000
    205     -38.6118      1.00000
    206     -38.6103      1.00000
    207     -38.6049      1.00000
    208     -38.5991      1.00000
    209     -38.5915      1.00000
    210     -38.5913      1.00000
    211     -38.5844      1.00000
    212     -38.5842      1.00000
    213     -38.5560      1.00000
    214     -38.5534      1.00000
    215     -38.5437      1.00000
    216     -38.5421      1.00000
    217     -38.5185      1.00000
    218     -38.5183      1.00000
    219     -37.2209      1.00000
    220     -37.2183      1.00000
    221     -37.1933      1.00000
    222     -37.1918      1.00000
    223     -37.1844      1.00000
    224     -37.1831      1.00000
    225     -37.1398      1.00000
    226     -37.1375      1.00000
    227     -37.0862      1.00000
    228     -37.0853      1.00000
    229     -37.0683      1.00000
    230     -37.0665      1.00000
    231     -37.0610      1.00000
    232     -37.0593      1.00000
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   1586       4.8344      0.00000
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   1588       4.8590      0.00000
   1589       4.8737      0.00000
   1590       4.8764      0.00000
   1591       4.8937      0.00000
   1592       4.9023      0.00000
   1593       4.9082      0.00000
   1594       4.9308      0.00000
   1595       4.9462      0.00000
   1596       4.9463      0.00000
   1597       4.9553      0.00000
   1598       4.9571      0.00000
   1599       4.9706      0.00000
   1600       4.9714      0.00000
   1601       5.0125      0.00000
   1602       5.1937      0.00000
   1603       5.2175      0.00000
   1604       5.2270      0.00000
   1605       5.2386      0.00000
   1606       5.2776      0.00000
   1607       5.2900      0.00000
   1608       5.2978      0.00000
   1609       5.6047      0.00000
   1610       5.6168      0.00000
   1611       5.6262      0.00000
   1612       5.8695      0.00000
   1613       5.9005      0.00000
   1614       5.9070      0.00000
   1615       5.9282      0.00000
   1616       5.9942      0.00000
   1617       6.0073      0.00000
   1618       6.0162      0.00000
   1619       6.0868      0.00000
   1620       6.1080      0.00000
   1621       6.1282      0.00000
   1622       6.1317      0.00000
   1623       6.1639      0.00000
   1624       6.1930      0.00000
   1625       6.2603      0.00000
   1626       6.2679      0.00000
   1627       6.3371      0.00000
   1628       6.3410      0.00000
   1629       6.3855      0.00000
   1630       6.5510      0.00000
   1631       6.5712      0.00000
   1632       6.5791      0.00000
   1633       6.5840      0.00000
   1634       6.5917      0.00000
   1635       6.6054      0.00000
   1636       6.6172      0.00000
   1637       6.6303      0.00000
   1638       6.6342      0.00000
   1639       6.6396      0.00000
   1640       6.6614      0.00000
   1641       6.7712      0.00000
   1642       6.7848      0.00000
   1643       6.7949      0.00000
   1644       6.7966      0.00000
   1645       6.8188      0.00000
   1646       6.8210      0.00000
   1647       6.8401      0.00000
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   1650       6.8948      0.00000
   1651       6.9050      0.00000
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   1653       6.9355      0.00000
   1654       6.9411      0.00000
   1655       6.9526      0.00000
   1656       6.9531      0.00000
   1657       6.9634      0.00000
   1658       6.9896      0.00000
   1659       7.0247      0.00000
   1660       7.0382      0.00000
   1661       7.0422      0.00000
   1662       7.0480      0.00000
   1663       7.0538      0.00000
   1664       7.0552      0.00000
   1665       7.0695      0.00000
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   1669       7.1025      0.00000
   1670       7.1105      0.00000
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   1675       7.2253      0.00000
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   1890       9.3872      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9428      1.00000
      2     -54.9419      1.00000
      3     -49.7730      1.00000
      4     -49.7724      1.00000
      5     -49.7704      1.00000
      6     -49.7688      1.00000
      7     -49.7577      1.00000
      8     -49.7573      1.00000
      9     -49.7108      1.00000
     10     -49.7102      1.00000
     11     -49.7065      1.00000
     12     -49.7052      1.00000
     13     -49.7038      1.00000
     14     -49.7037      1.00000
     15     -49.6972      1.00000
     16     -49.6959      1.00000
     17     -49.6875      1.00000
     18     -49.6871      1.00000
     19     -49.6839      1.00000
     20     -49.6823      1.00000
     21     -49.6700      1.00000
     22     -49.6698      1.00000
     23     -49.6585      1.00000
     24     -49.6581      1.00000
     25     -49.6478      1.00000
     26     -49.6475      1.00000
     27     -49.6405      1.00000
     28     -49.6395      1.00000
     29     -49.6370      1.00000
     30     -49.6366      1.00000
     31     -49.6283      1.00000
     32     -49.6282      1.00000
     33     -49.6282      1.00000
     34     -49.6277      1.00000
     35     -49.6254      1.00000
     36     -49.6253      1.00000
     37     -49.6253      1.00000
     38     -49.6249      1.00000
     39     -49.6234      1.00000
     40     -49.6233      1.00000
     41     -49.6216      1.00000
     42     -49.6199      1.00000
     43     -49.6171      1.00000
     44     -49.6166      1.00000
     45     -49.6165      1.00000
     46     -49.6163      1.00000
     47     -49.6143      1.00000
     48     -49.6139      1.00000
     49     -49.6136      1.00000
     50     -49.6132      1.00000
     51     -49.6103      1.00000
     52     -49.6103      1.00000
     53     -49.6031      1.00000
     54     -49.6028      1.00000
     55     -49.6018      1.00000
     56     -49.6009      1.00000
     57     -49.6009      1.00000
     58     -49.6009      1.00000
     59     -49.6001      1.00000
     60     -49.5996      1.00000
     61     -49.5995      1.00000
     62     -49.5979      1.00000
     63     -49.5966      1.00000
     64     -49.5966      1.00000
     65     -49.5964      1.00000
     66     -49.5961      1.00000
     67     -49.5955      1.00000
     68     -49.5952      1.00000
     69     -49.5951      1.00000
     70     -49.5947      1.00000
     71     -49.5931      1.00000
     72     -49.5929      1.00000
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   1648       6.8518      0.00000
   1649       6.8704      0.00000
   1650       6.8791      0.00000
   1651       6.8923      0.00000
   1652       6.9325      0.00000
   1653       6.9455      0.00000
   1654       6.9683      0.00000
   1655       6.9746      0.00000
   1656       6.9967      0.00000
   1657       6.9974      0.00000
   1658       7.0072      0.00000
   1659       7.0173      0.00000
   1660       7.0326      0.00000
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   1662       7.0432      0.00000
   1663       7.0579      0.00000
   1664       7.0651      0.00000
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   1673       7.1257      0.00000
   1674       7.1321      0.00000
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   1700       7.3950      0.00000
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   1488       4.1462      0.00000
   1489       4.1507      0.00000
   1490       4.1548      0.00000
   1491       4.1549      0.00000
   1492       4.1560      0.00000
   1493       4.1610      0.00000
   1494       4.1655      0.00000
   1495       4.1670      0.00000
   1496       4.1709      0.00000
   1497       4.1731      0.00000
   1498       4.1755      0.00000
   1499       4.1774      0.00000
   1500       4.1805      0.00000
   1501       4.1885      0.00000
   1502       4.1916      0.00000
   1503       4.1957      0.00000
   1504       4.1978      0.00000
   1505       4.2009      0.00000
   1506       4.2103      0.00000
   1507       4.2117      0.00000
   1508       4.2180      0.00000
   1509       4.2188      0.00000
   1510       4.2222      0.00000
   1511       4.2284      0.00000
   1512       4.2322      0.00000
   1513       4.2389      0.00000
   1514       4.2446      0.00000
   1515       4.2477      0.00000
   1516       4.2514      0.00000
   1517       4.2557      0.00000
   1518       4.2626      0.00000
   1519       4.2647      0.00000
   1520       4.2718      0.00000
   1521       4.2732      0.00000
   1522       4.2831      0.00000
   1523       4.2900      0.00000
   1524       4.3024      0.00000
   1525       4.3046      0.00000
   1526       4.3150      0.00000
   1527       4.3236      0.00000
   1528       4.3267      0.00000
   1529       4.3287      0.00000
   1530       4.3363      0.00000
   1531       4.3472      0.00000
   1532       4.3569      0.00000
   1533       4.3580      0.00000
   1534       4.3694      0.00000
   1535       4.3788      0.00000
   1536       4.3897      0.00000
   1537       4.3917      0.00000
   1538       4.3979      0.00000
   1539       4.4023      0.00000
   1540       4.4059      0.00000
   1541       4.4073      0.00000
   1542       4.4152      0.00000
   1543       4.4153      0.00000
   1544       4.4180      0.00000
   1545       4.4206      0.00000
   1546       4.4277      0.00000
   1547       4.4360      0.00000
   1548       4.4371      0.00000
   1549       4.4384      0.00000
   1550       4.4451      0.00000
   1551       4.4481      0.00000
   1552       4.4667      0.00000
   1553       4.5164      0.00000
   1554       4.5285      0.00000
   1555       4.5336      0.00000
   1556       4.5453      0.00000
   1557       4.5457      0.00000
   1558       4.5550      0.00000
   1559       4.5667      0.00000
   1560       4.5713      0.00000
   1561       4.5726      0.00000
   1562       4.5822      0.00000
   1563       4.5941      0.00000
   1564       4.5993      0.00000
   1565       4.6141      0.00000
   1566       4.6156      0.00000
   1567       4.6215      0.00000
   1568       4.6377      0.00000
   1569       4.6451      0.00000
   1570       4.6554      0.00000
   1571       4.6668      0.00000
   1572       4.6694      0.00000
   1573       4.6860      0.00000
   1574       4.6947      0.00000
   1575       4.6964      0.00000
   1576       4.7026      0.00000
   1577       4.7240      0.00000
   1578       4.7253      0.00000
   1579       4.7272      0.00000
   1580       4.7402      0.00000
   1581       4.7449      0.00000
   1582       4.7486      0.00000
   1583       4.7512      0.00000
   1584       4.7696      0.00000
   1585       4.8268      0.00000
   1586       4.8285      0.00000
   1587       4.8523      0.00000
   1588       4.8614      0.00000
   1589       4.8691      0.00000
   1590       4.8874      0.00000
   1591       4.8885      0.00000
   1592       4.8897      0.00000
   1593       4.9061      0.00000
   1594       4.9395      0.00000
   1595       4.9460      0.00000
   1596       4.9532      0.00000
   1597       4.9543      0.00000
   1598       4.9594      0.00000
   1599       4.9671      0.00000
   1600       4.9703      0.00000
   1601       5.0150      0.00000
   1602       5.1968      0.00000
   1603       5.2167      0.00000
   1604       5.2261      0.00000
   1605       5.2397      0.00000
   1606       5.2868      0.00000
   1607       5.2925      0.00000
   1608       5.3186      0.00000
   1609       5.5924      0.00000
   1610       5.5969      0.00000
   1611       5.6394      0.00000
   1612       5.8386      0.00000
   1613       5.8542      0.00000
   1614       5.8806      0.00000
   1615       5.8860      0.00000
   1616       5.9946      0.00000
   1617       6.0324      0.00000
   1618       6.0670      0.00000
   1619       6.1046      0.00000
   1620       6.1163      0.00000
   1621       6.1318      0.00000
   1622       6.1447      0.00000
   1623       6.1803      0.00000
   1624       6.2351      0.00000
   1625       6.2628      0.00000
   1626       6.3320      0.00000
   1627       6.3331      0.00000
   1628       6.3413      0.00000
   1629       6.3826      0.00000
   1630       6.5129      0.00000
   1631       6.5372      0.00000
   1632       6.5781      0.00000
   1633       6.5791      0.00000
   1634       6.5915      0.00000
   1635       6.5936      0.00000
   1636       6.5996      0.00000
   1637       6.6131      0.00000
   1638       6.6352      0.00000
   1639       6.6416      0.00000
   1640       6.6770      0.00000
   1641       6.7385      0.00000
   1642       6.7455      0.00000
   1643       6.7891      0.00000
   1644       6.8148      0.00000
   1645       6.8191      0.00000
   1646       6.8279      0.00000
   1647       6.8465      0.00000
   1648       6.8590      0.00000
   1649       6.8659      0.00000
   1650       6.8799      0.00000
   1651       6.8986      0.00000
   1652       6.9255      0.00000
   1653       6.9626      0.00000
   1654       6.9746      0.00000
   1655       6.9758      0.00000
   1656       6.9865      0.00000
   1657       7.0019      0.00000
   1658       7.0076      0.00000
   1659       7.0148      0.00000
   1660       7.0233      0.00000
   1661       7.0379      0.00000
   1662       7.0386      0.00000
   1663       7.0492      0.00000
   1664       7.0538      0.00000
   1665       7.0713      0.00000
   1666       7.0732      0.00000
   1667       7.0820      0.00000
   1668       7.0922      0.00000
   1669       7.1005      0.00000
   1670       7.1023      0.00000
   1671       7.1072      0.00000
   1672       7.1195      0.00000
   1673       7.1257      0.00000
   1674       7.1307      0.00000
   1675       7.2234      0.00000
   1676       7.2373      0.00000
   1677       7.2514      0.00000
   1678       7.2521      0.00000
   1679       7.2660      0.00000
   1680       7.2764      0.00000
   1681       7.2766      0.00000
   1682       7.2802      0.00000
   1683       7.2875      0.00000
   1684       7.2927      0.00000
   1685       7.3008      0.00000
   1686       7.3067      0.00000
   1687       7.3127      0.00000
   1688       7.3244      0.00000
   1689       7.3248      0.00000
   1690       7.3346      0.00000
   1691       7.3417      0.00000
   1692       7.3566      0.00000
   1693       7.3590      0.00000
   1694       7.3721      0.00000
   1695       7.3739      0.00000
   1696       7.3798      0.00000
   1697       7.3846      0.00000
   1698       7.3876      0.00000
   1699       7.3938      0.00000
   1700       7.3968      0.00000
   1701       7.4060      0.00000
   1702       7.4095      0.00000
   1703       7.4123      0.00000
   1704       7.4224      0.00000
   1705       7.4377      0.00000
   1706       7.4404      0.00000
   1707       7.6008      0.00000
   1708       7.6043      0.00000
   1709       7.6221      0.00000
   1710       7.6352      0.00000
   1711       7.6468      0.00000
   1712       7.6629      0.00000
   1713       7.6738      0.00000
   1714       7.6827      0.00000
   1715       7.6887      0.00000
   1716       7.6941      0.00000
   1717       7.7017      0.00000
   1718       7.7079      0.00000
   1719       7.7153      0.00000
   1720       7.7176      0.00000
   1721       7.7309      0.00000
   1722       7.7360      0.00000
   1723       7.7457      0.00000
   1724       7.7682      0.00000
   1725       7.7722      0.00000
   1726       7.7768      0.00000
   1727       7.7933      0.00000
   1728       7.7970      0.00000
   1729       7.8023      0.00000
   1730       7.8074      0.00000
   1731       7.8085      0.00000
   1732       7.8126      0.00000
   1733       7.8164      0.00000
   1734       7.8241      0.00000
   1735       7.8327      0.00000
   1736       7.8380      0.00000
   1737       7.8411      0.00000
   1738       7.8508      0.00000
   1739       7.8552      0.00000
   1740       7.8657      0.00000
   1741       7.8689      0.00000
   1742       7.8703      0.00000
   1743       7.8852      0.00000
   1744       7.8916      0.00000
   1745       7.8956      0.00000
   1746       7.9033      0.00000
   1747       7.9084      0.00000
   1748       7.9174      0.00000
   1749       7.9225      0.00000
   1750       7.9423      0.00000
   1751       7.9506      0.00000
   1752       7.9590      0.00000
   1753       7.9865      0.00000
   1754       8.0146      0.00000
   1755       8.0816      0.00000
   1756       8.1235      0.00000
   1757       8.1444      0.00000
   1758       8.1507      0.00000
   1759       8.1652      0.00000
   1760       8.1698      0.00000
   1761       8.1858      0.00000
   1762       8.2022      0.00000
   1763       8.2132      0.00000
   1764       8.2189      0.00000
   1765       8.2323      0.00000
   1766       8.2458      0.00000
   1767       8.2535      0.00000
   1768       8.2673      0.00000
   1769       8.2725      0.00000
   1770       8.2779      0.00000
   1771       8.2871      0.00000
   1772       8.2966      0.00000
   1773       8.3055      0.00000
   1774       8.3163      0.00000
   1775       8.3224      0.00000
   1776       8.3300      0.00000
   1777       8.3445      0.00000
   1778       8.3501      0.00000
   1779       8.3568      0.00000
   1780       8.3622      0.00000
   1781       8.3684      0.00000
   1782       8.3824      0.00000
   1783       8.3937      0.00000
   1784       8.3992      0.00000
   1785       8.4035      0.00000
   1786       8.4102      0.00000
   1787       8.4202      0.00000
   1788       8.4241      0.00000
   1789       8.4312      0.00000
   1790       8.4381      0.00000
   1791       8.4477      0.00000
   1792       8.4511      0.00000
   1793       8.4573      0.00000
   1794       8.4641      0.00000
   1795       8.4718      0.00000
   1796       8.4719      0.00000
   1797       8.4849      0.00000
   1798       8.4900      0.00000
   1799       8.4999      0.00000
   1800       8.5062      0.00000
   1801       8.5122      0.00000
   1802       8.5159      0.00000
   1803       8.5205      0.00000
   1804       8.5349      0.00000
   1805       8.5470      0.00000
   1806       8.5525      0.00000
   1807       8.5624      0.00000
   1808       8.5730      0.00000
   1809       8.5806      0.00000
   1810       8.5909      0.00000
   1811       8.5957      0.00000
   1812       8.6080      0.00000
   1813       8.6223      0.00000
   1814       8.6263      0.00000
   1815       8.6393      0.00000
   1816       8.6486      0.00000
   1817       8.6604      0.00000
   1818       8.6684      0.00000
   1819       8.6815      0.00000
   1820       8.6910      0.00000
   1821       8.6989      0.00000
   1822       8.7113      0.00000
   1823       8.7230      0.00000
   1824       8.7290      0.00000
   1825       8.7448      0.00000
   1826       8.7474      0.00000
   1827       8.7529      0.00000
   1828       8.7620      0.00000
   1829       8.7723      0.00000
   1830       8.7833      0.00000
   1831       8.7899      0.00000
   1832       8.8021      0.00000
   1833       8.8187      0.00000
   1834       8.8246      0.00000
   1835       8.8439      0.00000
   1836       8.8622      0.00000
   1837       8.8656      0.00000
   1838       8.8787      0.00000
   1839       8.8828      0.00000
   1840       8.8934      0.00000
   1841       8.8981      0.00000
   1842       8.9120      0.00000
   1843       8.9170      0.00000
   1844       8.9297      0.00000
   1845       8.9349      0.00000
   1846       8.9429      0.00000
   1847       8.9534      0.00000
   1848       8.9701      0.00000
   1849       8.9799      0.00000
   1850       8.9905      0.00000
   1851       8.9983      0.00000
   1852       9.0116      0.00000
   1853       9.0169      0.00000
   1854       9.0335      0.00000
   1855       9.0339      0.00000
   1856       9.0514      0.00000
   1857       9.0573      0.00000
   1858       9.0628      0.00000
   1859       9.0678      0.00000
   1860       9.0845      0.00000
   1861       9.0950      0.00000
   1862       9.1039      0.00000
   1863       9.1130      0.00000
   1864       9.1180      0.00000
   1865       9.1260      0.00000
   1866       9.1399      0.00000
   1867       9.1461      0.00000
   1868       9.1502      0.00000
   1869       9.1606      0.00000
   1870       9.1650      0.00000
   1871       9.1760      0.00000
   1872       9.1864      0.00000
   1873       9.1942      0.00000
   1874       9.1986      0.00000
   1875       9.2113      0.00000
   1876       9.2208      0.00000
   1877       9.2370      0.00000
   1878       9.2447      0.00000
   1879       9.2515      0.00000
   1880       9.2716      0.00000
   1881       9.2747      0.00000
   1882       9.2880      0.00000
   1883       9.2958      0.00000
   1884       9.3110      0.00000
   1885       9.3213      0.00000
   1886       9.3327      0.00000
   1887       9.3464      0.00000
   1888       9.3633      0.00000
   1889       9.3707      0.00000
   1890       9.3899      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.771   0.013   0.011   6.329  -0.005  -0.004   0.001  -0.002
  0.013 -49.771   0.012  -0.005   6.329  -0.005  -0.007   0.018
  0.011   0.012 -49.772  -0.004  -0.005   6.329  -0.006   0.017
  6.329  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.329  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.329   0.001   0.001   4.601   0.000  -0.000
  0.001  -0.007  -0.006  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.556
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.766   0.013   0.010   6.327  -0.005  -0.004   0.001  -0.002
  0.013 -49.765   0.011  -0.005   6.327  -0.005  -0.008   0.020
  0.010   0.011 -49.766  -0.004  -0.005   6.327  -0.007   0.018
  6.327  -0.005  -0.004   4.604   0.001   0.001  -0.000   0.000
 -0.005   6.327  -0.005   0.001   4.605   0.001   0.000  -0.000
 -0.004  -0.005   6.327   0.001   0.001   4.605   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.952  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.009   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.061   0.008   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.009   0.008   0.803   0.012   0.010   0.014   0.002   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.002   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.056   6.281
    2        0.138   6.089   0.056   6.283
    3        0.137   6.088   0.055   6.281
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.056   6.284
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.056   6.284
    9        2.032   5.861   0.258   8.151
   10        2.032   5.860   0.259   8.152
   11        2.032   5.861   0.258   8.151
   12        2.032   5.860   0.259   8.152
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.152
   17        2.033   5.863   0.271   8.167
   18        2.033   5.862   0.269   8.165
   19        2.033   5.863   0.271   8.167
   20        2.033   5.862   0.269   8.165
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.265   8.158
   26        2.033   5.862   0.266   8.161
   27        2.033   5.861   0.264   8.158
   28        2.033   5.862   0.266   8.161
   29        2.033   5.862   0.269   8.164
   30        2.033   5.862   0.267   8.162
   31        2.033   5.862   0.269   8.164
   32        2.033   5.862   0.267   8.162
   33        2.034   5.867   0.278   8.179
   34        2.035   5.867   0.278   8.180
   35        2.034   5.867   0.278   8.179
   36        2.035   5.867   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.036   5.867   0.280   8.182
   39        2.035   5.867   0.280   8.182
   40        2.036   5.867   0.280   8.182
   41        2.038   5.868   0.297   8.202
   42        2.038   5.868   0.296   8.202
   43        2.038   5.868   0.297   8.202
   44        2.038   5.868   0.296   8.202
   45        2.037   5.868   0.297   8.203
   46        2.037   5.868   0.294   8.199
   47        2.037   5.868   0.297   8.203
   48        2.037   5.868   0.295   8.200
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.036   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.036   5.867   0.289   8.193
   57        2.036   5.867   0.288   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.288   8.191
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.292   8.198
   62        2.036   5.867   0.287   8.191
   63        2.037   5.868   0.292   8.198
   64        2.036   5.867   0.288   8.191
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.797  12.526
   67        0.328   6.403   5.796  12.527
   68        0.328   6.401   5.797  12.526
   69        0.328   6.401   5.795  12.524
   70        0.323   6.392   5.814  12.529
   71        0.328   6.401   5.795  12.524
   72        0.322   6.392   5.814  12.529
   73        0.328   6.404   5.795  12.527
   74        0.324   6.396   5.810  12.530
   75        0.328   6.404   5.795  12.527
   76        0.324   6.396   5.810  12.530
   77        0.329   6.404   5.795  12.528
   78        0.329   6.404   5.796  12.528
   79        0.329   6.404   5.795  12.528
   80        0.329   6.404   5.796  12.528
   81        0.326   6.399   5.816  12.541
   82        0.330   6.406   5.799  12.535
   83        0.326   6.398   5.816  12.540
   84        0.330   6.406   5.799  12.535
   85        0.330   6.406   5.800  12.535
   86        0.330   6.405   5.799  12.534
   87        0.330   6.406   5.800  12.535
   88        0.330   6.405   5.799  12.534
   89        0.320   6.388   5.814  12.522
   90        0.327   6.401   5.793  12.521
   91        0.320   6.388   5.814  12.523
   92        0.327   6.401   5.793  12.521
   93        0.327   6.401   5.792  12.520
   94        0.326   6.400   5.792  12.519
   95        0.327   6.401   5.792  12.519
   96        0.326   6.400   5.792  12.519
   97        0.325   6.396   5.793  12.514
   98        0.324   6.394   5.795  12.513
   99        0.325   6.396   5.793  12.514
  100        0.324   6.394   5.795  12.513
  101        0.324   6.393   5.796  12.513
  102        0.324   6.394   5.796  12.513
  103        0.324   6.393   5.796  12.513
  104        0.324   6.394   5.796  12.513
  105        0.327   6.402   5.801  12.530
  106        0.328   6.403   5.796  12.527
  107        0.327   6.402   5.800  12.530
  108        0.328   6.403   5.796  12.527
  109        0.327   6.403   5.803  12.532
  110        0.328   6.403   5.796  12.528
  111        0.327   6.402   5.802  12.532
  112        0.328   6.403   5.796  12.527
  113        0.323   6.391   5.788  12.501
  114        0.320   6.387   5.796  12.503
  115        0.323   6.391   5.788  12.501
  116        0.320   6.387   5.796  12.503
  117        0.323   6.390   5.787  12.500
  118        0.320   6.384   5.794  12.498
  119        0.323   6.390   5.787  12.500
  120        0.319   6.384   5.794  12.498
  121        0.323   6.391   5.790  12.504
  122        0.323   6.390   5.788  12.501
  123        0.323   6.391   5.790  12.504
  124        0.323   6.390   5.788  12.501
  125        0.317   6.380   5.803  12.500
  126        0.323   6.391   5.790  12.504
  127        0.317   6.380   5.803  12.499
  128        0.323   6.391   5.790  12.503
  129        0.353   0.445   0.000   0.798
  130        0.353   0.446   0.000   0.799
  131        0.353   0.445   0.000   0.798
  132        0.353   0.446   0.000   0.799
  133        0.353   0.446   0.000   0.799
  134        0.353   0.445   0.000   0.798
  135        0.353   0.446   0.000   0.799
  136        0.353   0.445   0.000   0.798
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.350   0.438   0.000   0.788
  142        0.350   0.438   0.000   0.789
  143        0.350   0.438   0.000   0.788
  144        0.351   0.438   0.000   0.789
  145        0.352   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.352   0.445   0.000   0.798
  148        0.352   0.445   0.000   0.797
  149        0.352   0.445   0.000   0.798
  150        0.352   0.445   0.000   0.797
  151        0.353   0.445   0.000   0.798
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.446   0.000   0.799
  155        0.353   0.447   0.000   0.800
  156        0.353   0.446   0.000   0.799
  157        0.353   0.447   0.000   0.800
  158        0.353   0.446   0.000   0.799
  159        1.548   3.415   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.415   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.419   0.000   4.967
  165        1.548   3.417   0.000   4.965
  166        1.548   3.419   0.000   4.967
  167        1.553   3.430   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.451   0.000   5.014
  180        1.563   3.454   0.000   5.017
  181        1.564   3.451   0.000   5.014
  182        1.563   3.454   0.000   5.017
  183        1.558   3.518   0.000   5.076
  184        1.558   3.520   0.000   5.078
  185        1.558   3.519   0.000   5.077
  186        1.558   3.520   0.000   5.078
  187        1.558   3.521   0.000   5.079
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.079
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.447   0.000   5.009
  193        1.562   3.448   0.000   5.010
  194        1.562   3.447   0.000   5.009
  195        1.562   3.448   0.000   5.010
  196        1.562   3.446   0.000   5.008
  197        1.562   3.448   0.000   5.010
  198        1.562   3.446   0.000   5.008
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.514   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.514   0.000   5.071
  206        1.557   3.514   0.000   5.071
  207        1.559   3.518   0.000   5.077
  208        1.558   3.521   0.000   5.079
  209        1.559   3.519   0.000   5.077
  210        1.558   3.521   0.000   5.079
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.079
  215        1.570   3.472   0.000   5.042
  216        1.558   3.519   0.000   5.077
  217        1.570   3.472   0.000   5.042
  218        1.558   3.519   0.000   5.077
  219        1.558   3.521   0.000   5.078
  220        1.558   3.520   0.000   5.077
  221        1.558   3.521   0.000   5.078
  222        1.558   3.520   0.000   5.077
  223        1.556   3.514   0.000   5.071
  224        1.556   3.512   0.000   5.069
  225        1.556   3.514   0.000   5.071
  226        1.556   3.512   0.000   5.069
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.510   0.000   5.066
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.074
  232        1.557   3.517   0.000   5.073
  233        1.557   3.518   0.000   5.074
  234        1.557   3.517   0.000   5.073
  235        1.569   3.472   0.000   5.041
  236        1.557   3.515   0.000   5.072
  237        1.569   3.472   0.000   5.041
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.016
  240        1.564   3.452   0.000   5.016
  241        1.564   3.452   0.000   5.016
  242        1.564   3.452   0.000   5.016
  243        1.564   3.452   0.000   5.016
  244        1.564   3.454   0.000   5.018
  245        1.564   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.018
  247        1.558   3.523   0.000   5.081
  248        1.558   3.522   0.000   5.080
  249        1.558   3.523   0.000   5.081
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.082
  252        1.558   3.521   0.000   5.080
  253        1.558   3.523   0.000   5.081
  254        1.558   3.521   0.000   5.080
  255        1.562   3.450   0.000   5.012
  256        1.562   3.449   0.000   5.011
  257        1.562   3.450   0.000   5.012
  258        1.562   3.449   0.000   5.011
  259        1.562   3.451   0.000   5.013
  260        1.562   3.450   0.000   5.012
  261        1.562   3.451   0.000   5.013
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.074
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.077
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.077
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.011
  280        1.558   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.558   3.453   0.000   5.011
  283        1.558   3.454   0.000   5.011
  284        1.557   3.455   0.000   5.012
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.012
  287        1.562   3.441   0.000   5.004
  288        1.562   3.441   0.000   5.003
  289        1.562   3.441   0.000   5.004
  290        1.562   3.441   0.000   5.004
  291        1.562   3.438   0.000   5.000
  292        1.562   3.442   0.000   5.004
  293        1.562   3.438   0.000   5.001
  294        1.562   3.442   0.000   5.004
  295        1.557   3.511   0.000   5.069
  296        1.557   3.512   0.000   5.070
  297        1.557   3.511   0.000   5.069
  298        1.557   3.513   0.000   5.070
  299        1.558   3.512   0.000   5.070
  300        1.558   3.512   0.000   5.070
  301        1.558   3.512   0.000   5.070
  302        1.558   3.512   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.524   0.000   5.081
  308        1.557   3.521   0.000   5.078
  309        1.557   3.524   0.000   5.081
  310        1.557   3.521   0.000   5.078
  311        1.557   3.451   0.000   5.008
  312        1.557   3.452   0.000   5.009
  313        1.557   3.451   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.451   0.000   5.008
  317        1.557   3.451   0.000   5.009
  318        1.557   3.451   0.000   5.008
  319        1.563   3.447   0.000   5.010
  320        1.563   3.443   0.000   5.006
  321        1.563   3.447   0.000   5.010
  322        1.563   3.443   0.000   5.006
  323        1.563   3.442   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.512   0.000   5.070
  328        1.558   3.512   0.000   5.069
  329        1.558   3.512   0.000   5.070
  330        1.558   3.512   0.000   5.069
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.070
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.046
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.079
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.079
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.510   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.510   0.000   5.062
  348        1.552   3.510   0.000   5.063
  349        1.552   3.510   0.000   5.062
  350        1.552   3.510   0.000   5.063
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.064
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.070
  360        1.558   3.511   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.511   0.000   5.069
  363        1.570   3.467   0.000   5.037
  364        1.558   3.511   0.000   5.069
  365        1.570   3.467   0.000   5.037
  366        1.558   3.511   0.000   5.069
  367        2.260   6.286   1.995  10.541
  368        2.260   6.286   1.995  10.542
--------------------------------------------------
tot        475.0911537.650 391.0422403.784
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.023
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.023
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.921
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.921
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.778   3.871
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.777   3.871
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.790   3.884
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.790   3.884
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.831   3.926
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.831   3.926
   81        0.018   0.075   3.782   3.876
   82        0.017   0.077   3.827   3.921
   83        0.018   0.075   3.782   3.876
   84        0.017   0.077   3.826   3.921
   85        0.017   0.077   3.826   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.774   3.865
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.865
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.835   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.828   3.924
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.828   3.924
  105        0.019   0.079   3.828   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.828   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.849   3.953
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.849   3.953
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.935
  121        0.022   0.082   3.846   3.951
  122        0.022   0.082   3.848   3.952
  123        0.022   0.082   3.846   3.951
  124        0.022   0.082   3.848   3.952
  125        0.022   0.079   3.816   3.917
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.346   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.345   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.187
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.342
  193        0.013   0.329   0.000   0.342
  194        0.013   0.329   0.000   0.342
  195        0.013   0.329   0.000   0.343
  196        0.013   0.330   0.000   0.343
  197        0.013   0.329   0.000   0.343
  198        0.013   0.330   0.000   0.343
  199        0.008   0.178   0.000   0.186
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.187
  206        0.007   0.183   0.000   0.190
  207        0.008   0.192   0.000   0.199
  208        0.008   0.181   0.000   0.189
  209        0.007   0.192   0.000   0.199
  210        0.008   0.181   0.000   0.189
  211        0.008   0.183   0.000   0.190
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.190
  214        0.008   0.183   0.000   0.191
  215        0.007   0.108   0.000   0.114
  216        0.008   0.178   0.000   0.186
  217        0.007   0.108   0.000   0.114
  218        0.008   0.178   0.000   0.186
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.171   0.000   0.178
  228        0.007   0.165   0.000   0.172
  229        0.007   0.171   0.000   0.178
  230        0.007   0.165   0.000   0.172
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.174   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.174   0.000   0.182
  239        0.014   0.342   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.343   0.000   0.356
  245        0.013   0.337   0.000   0.350
  246        0.014   0.343   0.000   0.356
  247        0.008   0.176   0.000   0.183
  248        0.008   0.181   0.000   0.189
  249        0.008   0.175   0.000   0.183
  250        0.008   0.181   0.000   0.189
  251        0.007   0.180   0.000   0.188
  252        0.008   0.182   0.000   0.190
  253        0.007   0.180   0.000   0.188
  254        0.008   0.182   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.331   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.172   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.176   0.000   0.183
  272        0.008   0.173   0.000   0.181
  273        0.007   0.176   0.000   0.183
  274        0.008   0.173   0.000   0.181
  275        0.008   0.174   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.174   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.321   0.000   0.335
  280        0.013   0.320   0.000   0.334
  281        0.013   0.321   0.000   0.335
  282        0.013   0.320   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.317   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.318   0.000   0.331
  287        0.013   0.338   0.000   0.350
  288        0.013   0.338   0.000   0.351
  289        0.013   0.338   0.000   0.350
  290        0.013   0.338   0.000   0.351
  291        0.012   0.328   0.000   0.340
  292        0.013   0.337   0.000   0.350
  293        0.012   0.328   0.000   0.340
  294        0.013   0.337   0.000   0.350
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.181   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.183
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.183
  307        0.007   0.169   0.000   0.177
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.176
  310        0.007   0.174   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.328
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.328
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.353
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.354
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.355
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.355
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.186
  333        0.008   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.114
  336        0.007   0.172   0.000   0.179
  337        0.006   0.107   0.000   0.114
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.161   0.000   0.168
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.168
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.182
  352        0.007   0.185   0.000   0.192
  353        0.007   0.175   0.000   0.182
  354        0.007   0.185   0.000   0.192
  355        0.007   0.177   0.000   0.184
  356        0.007   0.178   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.178   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.008   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.008   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.120
  364        0.007   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.120
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.876 246.081 298.344
 
    FORLOC:  cpu time    0.5079: real time    0.5082
    FORNL :  cpu time  918.9203: real time  919.0628
    STRESS:  cpu time  865.6734: real time  866.0544
    FORCOR:  cpu time    1.4648: real time    1.4696
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9064.30062  9064.30062  9064.30062
  Ewald  -56758.71205-56981.25759-56950.81732  -595.97244  -811.71395  -744.08560
  Hartree 41243.00622 41106.70623 40924.38907  -346.63323  -604.21116  -519.24876
  E(xc)  -15306.56088-15307.55001-15305.78153    -0.87438    -0.83128    -0.89498
  Local  -26582.95925-26217.80910-26068.26428   935.27510  1414.35816  1260.50938
  n-local -8762.34331 -8766.64081 -8762.00594     0.13172     2.71354     0.20158
  augment 12432.23663 12425.93355 12431.88325     0.59198    -1.41312    -1.69753
  Kinetic 44670.78427 44676.26539 44665.72388     7.57075     1.00330     5.14802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24776    -0.05172    -0.57225     0.08950    -0.09450    -0.06789
  in kB      -0.06805    -0.01421    -0.15718     0.02458    -0.02596    -0.01865
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5832.95
      direct lattice vectors                 reciprocal lattice vectors
    18.011996006 -0.070090628 -0.101832480     0.055521197  0.000219864  0.000315879
    -0.070389889 17.948502142 -0.120598637     0.000218931  0.055718325  0.000373752
    -0.102182074 -0.120637000 18.044223764     0.000314797  0.000373634  0.055423678

  length of vectors
    18.012420233 17.949045320 18.044916340     0.055522531  0.055720009  0.055425831


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.155E+03 0.575E+02 0.112E+03   -.153E+03 -.576E+02 -.110E+03   -.158E+01 0.103E+00 -.172E+01
   0.158E+03 0.547E+02 0.967E+02   -.156E+03 -.550E+02 -.950E+02   -.177E+01 0.213E+00 -.168E+01
   0.154E+03 0.574E+02 0.112E+03   -.153E+03 -.575E+02 -.110E+03   -.157E+01 0.100E+00 -.172E+01
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 -----------------------------------------------------------------------------------------------
   0.475E+02 0.331E+02 0.358E+02   0.995E-13 0.181E-11 0.495E-12   -.474E+02 -.332E+02 -.357E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34374      1.41030      1.36312         0.004183     -0.001455      0.004280
      1.28418      1.34495     10.38916        -0.002965     -0.003207      0.000499
      1.30844     10.38430      1.30283         0.005783     -0.001543      0.005032
      1.24901     10.31902     10.32872        -0.002798     -0.002648      0.000306
     10.35265      1.36402      1.29123         0.002685      0.000228      0.007176
     10.29235      1.31507     10.34735         0.002124     -0.002841     -0.004901
     10.31726     10.33793      1.23081         0.002144     -0.000571      0.007461
     10.25708     10.28915     10.28689         0.000015     -0.003439     -0.005438
      7.64886      7.68578      1.25968        -0.005001     -0.001635      0.016623
      7.60726      7.61218     10.33248        -0.002406      0.001731     -0.005068
      7.61362     16.65934      1.19962        -0.006007     -0.001405      0.015658
      7.57200     16.58561     10.27221        -0.002910      0.001859     -0.004166
     16.66172      7.64357      1.23437        -0.000707     -0.003769      0.006747
     16.62932      7.57918     10.26609        -0.000415      0.001699     -0.000503
     16.62671     16.61734      1.17423        -0.001704     -0.002381      0.005423
     16.59418     16.55300     10.20574        -0.001261      0.001561      0.000236
      7.69537      1.21438      7.60884         0.003948     -0.016071     -0.009760
      7.68694      1.24483     16.61369         0.000202     -0.002990     -0.004276
      7.66013     10.18815      7.54848         0.005485     -0.016341     -0.008965
      7.65192     10.21864     16.55323        -0.001327     -0.002810     -0.003030
     16.74269      1.26478      7.54506         0.004488     -0.005378     -0.007428
     16.69772      1.20939     16.56845        -0.000596      0.000210     -0.000355
     16.70723     10.23859      7.48477         0.007039     -0.003792     -0.008326
     16.66248     10.18323     16.50800         0.000492      0.001226     -0.000658
      1.36769      7.61043      7.73573         0.001066     -0.001608     -0.006031
      1.30897      7.55042     16.75604         0.007887     -0.000675      0.002084
      1.33238     16.58413      7.67526         0.002113     -0.001915     -0.003986
      1.27378     16.52442     16.69565         0.007235     -0.000881      0.002482
     10.41027      7.66733      7.69957         0.001357      0.003505     -0.006177
     10.32139      7.51532     16.70060         0.003518     -0.001940      0.007158
     10.37490     16.64058      7.63886         0.001683      0.005079     -0.004006
     10.28620     16.48918     16.64023         0.003687     -0.001568      0.004740
      5.66930      5.82987      5.81345        -0.007135      0.012229      0.007453
      5.71914      5.71938     14.84166         0.001653      0.005794      0.008802
      5.63435     14.80405      5.75330        -0.009435      0.008998      0.007522
      5.68399     14.69375     14.78126         0.001568      0.003986      0.009000
     14.79330      5.74202      5.76369        -0.007260     -0.003999      0.003855
     14.73467      5.68590     14.78970        -0.000923     -0.000097      0.005051
     14.75815     14.71631      5.70331        -0.007518     -0.005910      0.004664
     14.69949     14.66008     14.72918        -0.000869      0.000011      0.004837
      3.03470      3.15140      5.79234        -0.000263     -0.003847     -0.005879
      2.98949      3.08832     14.81743        -0.004554      0.000779      0.005277
      2.99946     12.12565      5.73219         0.000291     -0.005650     -0.006050
      2.95416     12.06254     14.75705        -0.003439      0.000509      0.006265
     12.14608      3.06590      5.73498         0.003371      0.002103      0.005206
     12.00377      3.05315     14.77098        -0.000350      0.002086     -0.000854
     12.11090     12.04030      5.67482         0.001268      0.000464      0.000879
     11.96870     12.02744     14.71077        -0.001517      0.002067     -0.002270
      3.12480      5.71230      3.01847         0.002788      0.009818     -0.003356
      3.08962      5.64325     12.05959        -0.003214     -0.001444     -0.004729
      3.08965     14.68657      2.95831         0.002154      0.006041     -0.004160
      3.05447     14.61735     11.99925        -0.003490     -0.003018     -0.004996
     12.16123      5.65669      2.97928        -0.008693     -0.005021      0.000682
     12.10236      5.63576     12.03718        -0.003395     -0.009138     -0.011794
     12.12567     14.63100      2.91911        -0.005996     -0.005767      0.000624
     12.06697     14.60992     11.97671        -0.002190     -0.009934     -0.010365
      5.82199      3.07854      3.19298         0.010808     -0.002230     -0.003579
      5.77468      2.97593     12.25340         0.011849     -0.004541      0.007350
      5.78711     12.05295      3.13287         0.008694     -0.004950     -0.005157
      5.73946     11.95025     12.19295         0.012967     -0.004920      0.007892
     14.85916      3.01222      3.13051        -0.008400      0.000365      0.002305
     14.78958      2.96472     12.17285         0.003995      0.002182      0.000455
     14.82399     11.98645      3.07017        -0.008705     -0.000137      0.003708
     14.75441     11.93897     12.11229         0.004127      0.001845      0.003184
      2.06694      4.33406     17.98620        -0.002772      0.003569     -0.015106
      2.11029      4.39974      8.97130        -0.014146     -0.009124     -0.000832
      2.03162     13.30820     17.92602        -0.001388      0.003475     -0.018786
      2.07525     13.37349      8.91108        -0.014814     -0.007871     -0.001977
     11.07058      4.29690     17.93949         0.006978     -0.010970     -0.009808
     11.16018      4.35826      8.96859        -0.007220      0.001055     -0.013029
     11.03561     13.27091     17.87903         0.007583     -0.013265     -0.008606
     11.12480     13.33209      8.90795        -0.004550     -0.004096     -0.005396
      6.75513      4.48540     -0.02827         0.007242      0.009728      0.005884
      6.66316      4.40989      9.04191         0.021566     -0.005404      0.006734
      6.72005     13.45940     -0.08866         0.007891      0.008983      0.011115
      6.62796     13.38335      8.98130         0.021151     -0.004566      0.009704
     15.75957      4.44590     -0.08381        -0.005518     -0.002668      0.014516
     15.71637      4.37801      8.94496        -0.008544     -0.006248      0.025582
     15.72432     13.41967     -0.14408        -0.003745     -0.002440      0.012335
     15.68106     13.35177      8.88477        -0.009009     -0.005080      0.021979
      8.95487      2.14652      4.32022         0.017280      0.022787      0.004372
      8.89301      2.12193     13.39469         0.005508     -0.001834     -0.004648
      8.91962     11.12111      4.26016         0.017899      0.012009      0.005724
      8.85772     11.09591     13.33407         0.007726     -0.002091     -0.004852
     17.95743      2.14400      4.31830        -0.011616      0.007720     -0.016997
     17.90294      2.07946     13.34237        -0.017056     -0.004675     -0.010978
     17.92206     11.11808      4.25822        -0.012070      0.005449     -0.019102
     17.86763     11.05349     13.28203        -0.017125     -0.003615     -0.013289
      8.94339      6.66291      4.37683         0.004326     -0.006791      0.006717
      8.89513      6.55730     13.45292         0.014790      0.001954      0.007357
      8.90850     15.63733      4.31659         0.001617     -0.017421      0.009167
      8.86010     15.53110     13.39240         0.012475      0.001497      0.008958
     17.95271      6.58769      4.37301        -0.013300      0.000789      0.009272
     17.90196      6.53010     13.39684        -0.002312     -0.001543      0.006105
     17.91756     15.56179      4.31295        -0.013209     -0.002544      0.005035
     17.86691     15.50409     13.33671        -0.003371     -0.002439      0.002991
      4.39903      8.91803      2.14613         0.001744     -0.011226      0.013973
      4.34733      8.83750     11.14991        -0.001667     -0.025851     -0.011542
      4.36344     17.89230      2.08559         0.005914     -0.011464      0.013051
      4.31208     17.81145     11.08960        -0.002264     -0.027451     -0.012181
     13.39965      8.86337      2.09866        -0.018535     -0.009431      0.008517
     13.36010      8.82765     11.09590        -0.008163     -0.012501     -0.011848
     13.36429     17.83751      2.03845        -0.014843     -0.011454      0.005396
     13.32520     17.80170     11.03551        -0.011588     -0.014296     -0.008610
      4.47065      8.92893      6.66924         0.026054      0.013606     -0.010193
      4.43228      8.85735     15.68837         0.017721      0.010366     -0.004352
      4.50565     -0.04558      6.72932         0.027021      0.007953     -0.008241
      4.46743     -0.11683     15.74893         0.015749      0.008654     -0.004869
     13.50368      8.86206      6.61115        -0.021302      0.022172      0.002489
     13.43930      8.81893     15.63610         0.008653      0.008138     -0.002834
     13.46832     17.83619      6.55101        -0.018036      0.025151      0.001896
     13.47451     -0.15539     15.69653         0.008976      0.007663     -0.002817
      4.46094      2.19471      0.00382         0.007709      0.006932      0.007684
      4.38090      2.13671      9.03823         0.008363      0.003055      0.006405
      4.42582     11.16874     -0.05660         0.008356      0.006770      0.009844
      4.34577     11.11076      8.97803         0.009589      0.004309      0.006215
     13.46462      2.14868     -0.04484         0.006070      0.000190      0.005384
     13.41002      2.10190      8.97432        -0.005357      0.021171     -0.016466
     13.42945     11.12262     -0.10521         0.006302      0.000794      0.005102
     13.37455     11.07587      8.91374        -0.007006      0.021868     -0.014534
      2.18116     -0.03678      4.46514        -0.000133      0.001801      0.017489
      2.13932     -0.09762     13.48566         0.000081     -0.005208      0.004796
      2.14605      8.93754      4.40505         0.001199     -0.000095      0.017408
      2.10417      8.87673     13.42521         0.001071     -0.004961      0.005799
     11.10241     17.84552      4.29186        -0.009443     -0.006155      0.024284
     11.14154     -0.12508     13.43747        -0.002185      0.003467      0.000673
     11.13775      8.87161      4.35213        -0.009984     -0.007408      0.023842
     11.10605      8.84932     13.37719        -0.000323      0.006078     -0.000885
      6.69056      8.92492      4.37936         0.004972      0.010038     -0.000529
      6.63304      8.83175     13.40804        -0.001288     -0.001307     -0.004487
      6.72567     -0.04949      4.43943         0.005059      0.011483      0.002997
      6.59783     17.80595     13.34782        -0.000856     -0.000342     -0.005066
     15.70080      8.86071      4.32966         0.001114      0.004839      0.000534
     15.63983      8.80407     13.35347         0.000374      0.005991     -0.002481
     15.66583     17.83505      4.26941        -0.000296      0.004324      0.000606
     15.60486     17.77832     13.29323        -0.000571      0.005491     -0.002432
     -0.00061      4.45042      2.19397         0.003944      0.004841     -0.003530
     -0.05079      4.38598     11.22699         0.005499      0.006214      0.002261
     -0.03586     13.42440      2.13365         0.004955      0.003714     -0.003232
     -0.08595     13.35986     11.16670         0.006258      0.006654      0.002503
      9.00602      4.41599      2.14508         0.004902      0.004601      0.004000
      8.94993      4.35181     11.18042         0.009025      0.005632     -0.000071
      8.97110     13.38967      2.08494         0.005324      0.008356      0.001985
      8.91477     13.32547     11.11985         0.007590      0.006923      0.001413
      8.85404      4.34668     15.70026        -0.003474     -0.001843      0.005271
      8.81888     13.32028     15.63984        -0.004095     -0.000330      0.005654
     17.91247      4.37192      6.62559        -0.002912     -0.004106      0.002090
     17.86166      4.31205     15.64450        -0.004700     -0.007420      0.004082
     17.87719     13.34574      6.56541        -0.001685     -0.004842      0.001263
     17.82638     13.28591     15.58422        -0.004115     -0.006668      0.003601
      4.43971      6.62845      8.91993        -0.003978     -0.002116     -0.010619
      4.38700      6.58712     17.94922        -0.004195      0.001938     -0.007231
      4.40452     15.60203      8.85962        -0.004649     -0.000222     -0.009691
      4.35167     15.56114     17.88892        -0.003095      0.001079     -0.006867
     13.47140      6.60053      8.88720        -0.001789     -0.003050     -0.012683
     13.39347      6.54366     17.89875        -0.005859      0.001665     -0.000842
     13.43618     15.57438      8.82694        -0.002107     -0.001739     -0.013153
     13.35847     15.51731     17.83831        -0.006174      0.004806     -0.000478
      0.16799      0.17974      0.15269        -0.005465     -0.000834      0.003164
      0.11554      0.11515      9.17130        -0.010652      0.000411      0.002807
      0.13237      9.15405      0.09234        -0.002081     -0.000780      0.003883
      0.08018      9.08949      9.11100        -0.008924      0.000802      0.002582
      9.16642      0.14174      0.08723         0.006423      0.001592     -0.005898
      9.10910      0.08690      9.12945         0.003868     -0.007604     -0.004651
      9.13130      9.11587      0.02650         0.004836      0.002893     -0.004411
      9.07388      9.06169      9.06947         0.001923     -0.010147     -0.007000
      4.43251      4.44436      4.46034         0.013041      0.008617      0.002443
      4.39799      4.36566     13.49452         0.001954      0.002887      0.001242
      4.39747     13.41897      4.40037         0.012164      0.004629      0.001005
      4.36282     13.33997     13.43401         0.002078      0.002058      0.002827
     13.48236      4.37815      4.40708        -0.018593     -0.009921      0.008654
     13.40656      4.33751     13.44260        -0.002514      0.003155      0.000555
     13.44690     13.35240      4.34678        -0.016788     -0.007668      0.007584
     13.37134     13.31166     13.38215        -0.002536      0.004446      0.000877
      3.23227      3.22465      8.00178        -0.007024      0.007364     -0.003912
      3.18330      3.14724     17.02717         0.012191     -0.006104      0.003761
      3.19711     12.19836      7.94161        -0.006990      0.007221     -0.005248
      3.14788     12.12114     16.96699         0.013032     -0.006776      0.004192
     12.22907      3.19992      7.94508         0.008738     -0.004095     -0.017194
     12.17871      3.10335     16.98275        -0.000475      0.003722      0.010698
     12.19355     12.17327      7.88376         0.006589      0.002304     -0.003060
     12.14327     12.07661     16.92231        -0.001565      0.007785      0.012091
      5.63296      5.62912      8.06310        -0.010500      0.008094     -0.012404
      5.59249      5.61214     17.09611         0.003335     -0.002051      0.004326
      5.59750     14.60255      8.00286        -0.008317      0.006304     -0.012537
      5.55734     14.58613     17.03602         0.002764     -0.002442      0.002421
     14.65270      5.61643      8.01613        -0.000682      0.001125     -0.001012
     14.58730      5.56239     17.03826         0.001892      0.002885     -0.001247
     14.61735     14.59019      7.95590        -0.000396      0.002987     -0.003153
     14.55200     14.53585     16.97770         0.001574      0.004348     -0.001450
      5.63642      3.31812      0.98706        -0.004849      0.003011      0.009220
      5.55053      3.26061     10.04841        -0.017007     -0.004897      0.019170
      5.60145     12.29196      0.92683        -0.006346      0.001884      0.007353
      5.51536     12.23442      9.98818        -0.016819     -0.004005      0.018086
     14.64039      3.27503      0.92997         0.001307      0.002527      0.010282
     14.58323      3.21870      9.96112         0.004736      0.002329      0.007163
     14.60526     12.24883      0.86984         0.001023      0.003113      0.008013
     14.54831     12.19209      9.90086         0.002126      0.002684      0.003363
      3.24512      5.76906      0.76240        -0.009108      0.004436     -0.001635
      3.19009      5.71389      9.79141        -0.005987      0.005041     -0.004191
      3.20972     14.74323      0.70212        -0.008723      0.002503     -0.001567
      3.15495     14.68759      9.73112        -0.006254      0.004151     -0.003299
     12.24889      5.72923      0.71744        -0.012981     -0.007006     -0.010650
     12.23260      5.66882      9.76942         0.010349      0.013908     -0.008024
     12.21415     14.70273      0.65724        -0.012941     -0.004404     -0.010634
     12.19782     14.64243      9.70919         0.004608      0.009971     -0.011174
      8.05945      3.30711      3.15952        -0.007674      0.014343     -0.019982
      7.99958      3.23722     12.17120         0.008509      0.004962     -0.003730
      8.02458     12.28050      3.09863        -0.011262      0.013548     -0.017346
      7.96454     12.21097     12.11065         0.003720      0.006118     -0.003557
     17.07453      3.25610      3.08860         0.009683     -0.004728      0.002877
     17.01488      3.19702     12.12005         0.001400      0.000362      0.000213
     17.03927     12.22998      3.02809         0.012122     -0.005837      0.004591
     16.97957     12.17099     12.05955         0.003255     -0.000906      0.002099
      7.94007      5.54896      5.61844         0.000239     -0.011250      0.006928
      7.95605      5.48261     14.68177        -0.003773     -0.006754      0.002768
      7.90475     14.52202      5.55768         0.001656     -0.009645      0.007511
      7.92091     14.45638     14.62149        -0.002998     -0.005608      0.001188
     17.02020      5.50950      5.60521        -0.003513      0.001332     -0.006425
     16.96745      5.45402     14.63021        -0.004140     -0.001379      0.001247
     16.98509     14.48334      5.54484        -0.004526      0.000784     -0.004990
     16.93229     14.42788     14.56981        -0.004970     -0.001272      0.001592
      0.89314      5.59008      3.23264        -0.001150      0.003180      0.005240
      0.84679      5.52738     12.26164        -0.003956     -0.000487      0.007283
      0.85798     14.56399      3.17233        -0.003106      0.003373      0.006170
      0.81165     14.50117     12.20143        -0.004997      0.000224      0.007072
      9.90608      5.54149      3.19943         0.011111     -0.001141      0.005114
      9.85225      5.49424     12.20329        -0.001077      0.005059      0.012933
      9.87056     14.51522      3.14002         0.016717     -0.007669     -0.003278
      9.81697     14.46799     12.14277        -0.001467      0.005913      0.012226
      0.78749      3.23877      5.76078        -0.005903     -0.008077     -0.001416
      0.73579      3.17455     14.78420        -0.004892     -0.010968      0.001225
      0.75226     12.21251      5.70069        -0.005530     -0.007839     -0.001363
      0.70050     12.14847     14.72383        -0.003772     -0.010940      0.001897
      9.85907      3.21894      5.65572        -0.001574      0.006872      0.004929
      9.74214      3.14240     14.73473         0.003924     -0.009859     -0.004361
      9.82385     12.19231      5.59660        -0.002010      0.003329     -0.002275
      9.70699     12.11613     14.67429         0.003602     -0.009482     -0.004674
      3.26996      7.90503      3.29159         0.002544     -0.000776     -0.003283
      3.21066      7.84008     12.29912         0.000904     -0.004140     -0.000964
      3.23442     16.87917      3.23076         0.001696     -0.001052     -0.001746
      3.17519     16.81405     12.23892         0.002373     -0.002326     -0.001970
     12.26663      7.84540      3.24066        -0.005108      0.004883      0.008447
     12.20848      7.83155     12.23533        -0.005530     -0.008895      0.008741
     12.23118     16.81999      3.18032        -0.002960     -0.001776      0.005770
     12.17305     16.80563     12.17501        -0.002273     -0.006612      0.005320
      5.75871      8.05523      5.60284         0.000910      0.015684     -0.002052
      5.68190      7.95640     14.61297        -0.002502      0.004276      0.004178
      5.72334     17.02918      5.54211         0.000569      0.017448      0.000106
      5.64667     16.93090     14.55299        -0.000521      0.002305      0.002104
     14.75407      7.97579      5.53185        -0.004075     -0.003697      0.008783
     14.68064      7.92246     14.55013         0.004404     -0.011089     -0.002949
     14.71938     16.95007      5.47203        -0.005501     -0.000273      0.007879
     14.64553     16.89665     14.48985         0.003513     -0.008755     -0.002478
      3.27762      0.94285      5.67430         0.011371     -0.001331      0.012157
      3.24260      0.87897     14.68943         0.010463      0.005072      0.003595
      3.24263      9.91711      5.61393         0.011866     -0.000401      0.012813
      3.20763      9.85326     14.62890         0.010108      0.006148      0.003928
     12.25940      0.85842      5.64726         0.013012      0.007443      0.008149
     12.23599      0.84233     14.65095         0.008894      0.002662      0.004396
     12.22397      9.83320      5.58749         0.011293      0.001053      0.003558
     12.20081      9.81671     14.59065         0.007873      0.002271      0.002913
      5.73168      0.82579      3.25607        -0.007705     -0.008103     -0.004914
      5.69086      0.72003     12.25778        -0.002445      0.001676     -0.007052
      5.69666      9.80017      3.19574        -0.007390     -0.007168     -0.002571
      5.65582      9.69441     12.19748        -0.004105      0.003209     -0.008221
     14.73624      0.76021      3.20563         0.003926     -0.000663     -0.005091
     14.68976      0.70962     12.22039        -0.001694      0.010069     -0.009261
     14.70088      9.73465      3.14574         0.001895     -0.000495     -0.009373
     14.65458      9.68400     12.16011        -0.003728      0.009638     -0.011065
      7.68562      7.74377      3.50285        -0.010078      0.003663     -0.003502
      7.63744      7.64011     12.55888         0.005679     -0.003834     -0.007389
      7.65047     16.71732      3.44316        -0.015885      0.011640     -0.011718
      7.60207     16.61401     12.49875         0.006142     -0.003231     -0.007499
     16.70333      7.67513      3.47129         0.008530      0.007055     -0.007553
     16.64731      7.61662     12.50153        -0.001277     -0.003442     -0.004762
     16.66837     16.64936      3.41110         0.006932      0.007010     -0.007106
     16.61223     16.59075     12.44130        -0.001050     -0.003682     -0.005510
      1.17361      1.17403      3.37549        -0.000838     -0.012030     -0.004762
      1.11754      1.10860     12.39974         0.001806     -0.006934      0.000196
      1.13813     10.14790      3.31547         0.000954     -0.011327     -0.007389
      1.08234     10.08272     12.33926         0.001637     -0.005995      0.000418
     10.15569      1.09706      3.29511         0.012796     -0.001121     -0.009399
     10.11528      1.08033     12.34958         0.000323      0.001901      0.001654
     10.11970     10.07081      3.23389         0.011340     -0.000367      0.003866
     10.07986     10.05414     12.28868        -0.001245      0.002706      0.006515
      1.08768      7.79395      5.49423        -0.005703      0.004273      0.004980
      1.03959      7.73646     14.51427        -0.001823      0.005400      0.008580
      1.05286     16.76784      5.43387        -0.007796      0.003367      0.006138
      1.00444     16.71034     14.45402        -0.001163      0.006502      0.008275
     10.04296      7.75699      5.47179         0.005423      0.002211      0.007004
     10.04572      7.69515     14.46026        -0.005520     -0.004470     -0.000201
     10.00806     16.73043      5.41089         0.010420      0.007673      0.019925
     10.01060     16.66885     14.39959        -0.003368     -0.002216      0.001736
      7.69986      1.16012      5.31106        -0.012294      0.001803     -0.004337
      7.61452      1.09386     14.32113        -0.005490      0.003949     -0.007380
      7.66496     10.13389      5.25123        -0.009725      0.007628     -0.008766
      7.57953     10.06781     14.26085        -0.006547      0.005415     -0.006767
     16.68745      1.11266      5.25131        -0.000129      0.004509     -0.011632
     16.63102      1.05115     14.27729        -0.004079      0.001247     -0.004328
     16.65171     10.08692      5.19105         0.003852      0.005763     -0.011731
     16.59556     10.02545     14.21685        -0.002888      0.001060     -0.003300
      3.61906      7.56981      7.65552         0.013662      0.008820     -0.017804
      3.55049      7.55382     16.71795        -0.003543      0.012044     -0.009680
      3.58398     16.54351      7.59524         0.012977      0.009724     -0.018625
      3.51528     16.52779     16.65768        -0.003631      0.012538     -0.011778
     12.62865      7.55972      7.65500        -0.003723     -0.001017     -0.014654
     12.55975      7.51440     16.66736        -0.005410      0.002285     -0.004850
     12.59326     16.53409      7.59503        -0.002042     -0.002544     -0.013144
     12.52466     16.48809     16.60678        -0.004910      0.002694     -0.003064
      3.35385      1.15090      1.17633        -0.004891     -0.004782      0.000805
      3.28303      1.06024     10.18277         0.001413     -0.009097     -0.001302
      3.31901     10.12462      1.11597        -0.007709     -0.002839      0.000830
      3.24782     10.03420     10.12202        -0.000335     -0.008731     -0.000014
     12.35695      1.10121      1.12086        -0.007820     -0.007511      0.004305
     12.28784      1.03907     10.11654         0.002015     -0.001527      0.000020
     12.32133     10.07535      1.06045        -0.003850     -0.008638      0.004882
     12.25170     10.01289     10.05577         0.011090     -0.001269     -0.001609
      5.48992      1.09395      7.89569        -0.002870     -0.005364     -0.007510
      5.45941      1.03061     16.90481         0.007593      0.006914      0.007009
      5.45502     10.06826      7.83575        -0.005054     -0.006203     -0.009198
      5.42433     10.00451     16.84457         0.006266      0.007762      0.007543
     14.50245      1.08586      7.79765        -0.000800     -0.012456     -0.008482
     14.46543      0.99738     16.84481         0.007478      0.000282      0.011495
     14.46729     10.05988      7.73703        -0.000511     -0.009970     -0.005168
     14.43047      9.97094     16.78489         0.007614      0.002003      0.011375
      5.36828      7.69444      1.08794        -0.002942      0.004207      0.009022
      5.33227      7.62064     10.08463        -0.000676     -0.010697     -0.003280
      5.33287     16.66873      1.02746        -0.000931      0.002549      0.008696
      5.29687     16.59424     10.02449         0.000423     -0.010935     -0.002882
     14.37750      7.64532      1.03818         0.004242     -0.005630     -0.001342
     14.35037      7.60580     10.04985        -0.006651     -0.015474     -0.004150
     14.34237     16.61929      0.97768         0.001886     -0.003572     -0.000112
     14.31497     16.57938      9.98994        -0.003908     -0.014347     -0.005812
      7.73989      3.47408      7.73206         0.004422      0.015706     -0.014487
      7.68507      3.47570     16.71564        -0.009345      0.003261      0.010408
      7.70483     12.44766      7.67202         0.000397      0.013817     -0.012520
      7.64980     12.44946     16.65535        -0.008715      0.004317      0.010108
     16.74650      3.49539      7.63887         0.001678     -0.008121      0.001531
     16.69215      3.44108     16.65945         0.001166     -0.001091      0.001724
     16.71127     12.46928      7.57863         0.001514     -0.008578      0.001599
     16.65699     12.41492     16.59916         0.000964     -0.001189      0.002647
      1.15889      3.46873      1.23289         0.002672      0.010388     -0.008059
      1.10567      3.40417     10.26105        -0.003312      0.004019     -0.004475
      1.12366     12.44275      1.17239         0.002166      0.009070     -0.005885
      1.07060     12.37820     10.20077        -0.003017      0.002933     -0.004047
     10.15597      3.42680      1.18597         0.010482      0.003135     -0.004000
     10.09688      3.36935     10.20099         0.005573     -0.009893      0.006508
     10.12088     12.40084      1.12547         0.010981      0.003766     -0.003552
     10.06135     12.34279     10.14087         0.012008     -0.002962     -0.002362
      7.91409      5.40953      1.15328        -0.004416      0.002754     -0.001187
      7.86477      5.33355     10.15827         0.009839      0.015291      0.022145
      7.87893     14.38328      1.09354        -0.006007      0.002269     -0.004821
      7.82927     14.30709     10.09801         0.009022      0.015510      0.020406
     16.91917      5.36927      1.09242         0.001024      0.003100     -0.003101
     16.87092      5.30412     10.12132         0.005731      0.004738      0.002937
     16.88370     14.34299      1.03210         0.003019      0.005239     -0.001760
     16.83553     14.27761     10.06092         0.008443      0.009919      0.005310
      1.06905      5.34550      7.71223        -0.010472      0.001453     -0.007464
      1.02458      5.28021     16.72968        -0.005865     -0.000558     -0.001861
      1.03408     14.31913      7.65179        -0.010529      0.002089     -0.006604
      0.98929     14.25426     16.66922        -0.004544     -0.002419     -0.000298
     10.06415      5.36827      7.71900         0.003249     -0.003689     -0.018312
     10.02338      5.24730     16.68671         0.007282     -0.007983     -0.002661
     10.02901     14.34168      7.65862         0.001314     -0.000214     -0.018521
      9.98838     14.22089     16.62630         0.005516     -0.005119     -0.004701
      8.90439      4.41471      6.67359        -0.010745     -0.037617      0.010791
      8.86891     13.38826      6.61336        -0.019047     -0.039464      0.013279
 -----------------------------------------------------------------------------------
    total drift:                                0.068057     -0.095909      0.040187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.11263857 eV

  energy  without entropy=    -2609.04308448  energy(sigma->0) =    -2609.07786152
 
 d Force = 0.2575016E-02[ 0.187E-02, 0.328E-02]  d Energy = 0.2613500E-02-0.385E-04
 d Force = 0.2831904E+01[ 0.284E+01, 0.282E+01]  d Ewald  = 0.6355704E+01-0.352E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0648: real time    1.1384


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002613  1 .order   -0.002595   -0.003312   -0.001879
  (g-gl).g = 0.442E-02      g.g   = 0.411E-02  gl.gl    = 0.455E-02
 g(Force)  = 0.402E-02   g(Stress)= 0.848E-04 ortho     =-0.246E-03
 gamma     =   0.97067
 trial     =   0.85567
 opt step  =   1.97787  (harmonic =   1.97787) maximal distance =0.00475600
 next E    = -2609.113853   (d E  =  -0.00383)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4299: real time    0.5003
    FEWALD:  cpu time    0.0300: real time    0.0308
    GENKIN:  cpu time    0.1130: real time    0.1136
    ORTHCH:  cpu time  125.9319: real time  129.3393
    CHARGE:  cpu time   15.2067: real time   15.2530
     LOOP+:  cpu time12001.1495: real time12260.8262


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0274
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  491.4953: real time  502.7445
    CORREC:  cpu time  114.7546: real time  120.3275
    CHARGE:  cpu time   15.0777: real time   15.1424
    --------------------------------------------
      LOOP:  cpu time  623.1453: real time  640.0457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6049318E+00  (-0.3324223E+00)
 number of electron    2882.0000147 magnetization     318.0000061
 augmentation part      857.9391556 magnetization     201.5105037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123277.01647407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.46092527
  PAW double counting   =    309779.62982384  -316188.78680115
  entropy T*S    EENTRO =        -0.06501222
  eigenvalues    EBANDS =    -40484.82621601
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.50766498 eV

  energy without entropy =    -2608.44265276  energy(sigma->0) =    -2608.47515887


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0308: real time    1.0386
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  493.2710: real time  502.8389
    CORREC:  cpu time  119.3009: real time  120.6571
    CHARGE:  cpu time   15.1727: real time   15.1802
    --------------------------------------------
      LOOP:  cpu time  628.8604: real time  639.8321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3400197E+00  (-0.1029035E+00)
 number of electron    2882.0000146 magnetization     318.0000062
 augmentation part      857.9353179 magnetization     201.5091390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123264.38119125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.92757722
  PAW double counting   =    309753.48822035  -316161.05566634
  entropy T*S    EENTRO =        -0.06810785
  eigenvalues    EBANDS =    -40498.86224365
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.84768465 eV

  energy without entropy =    -2608.77957680  energy(sigma->0) =    -2608.81363072


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0418: real time    1.0515
    SETDIJ:  cpu time    0.0660: real time    0.0663
    TRIAL :  cpu time  494.6328: real time  502.9887
    CORREC:  cpu time  110.5682: real time  120.6395
    CHARGE:  cpu time   15.0527: real time   15.1053
    --------------------------------------------
      LOOP:  cpu time  621.3655: real time  639.8967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1021586E+00  (-0.7981936E-01)
 number of electron    2882.0000146 magnetization     318.0000062
 augmentation part      857.9562160 magnetization     201.5098313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123262.53313517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.86028753
  PAW double counting   =    309752.52641055  -316160.11763415
  entropy T*S    EENTRO =        -0.07135051
  eigenvalues    EBANDS =    -40500.71829536
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.94984322 eV

  energy without entropy =    -2608.87849272  energy(sigma->0) =    -2608.91416797


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0388: real time    1.0477
    SETDIJ:  cpu time    0.0680: real time    0.0692
    TRIAL :  cpu time  494.4068: real time  502.2703
    CORREC:  cpu time  114.7706: real time  120.5212
    CHARGE:  cpu time   15.0917: real time   15.1002
    --------------------------------------------
      LOOP:  cpu time  625.3879: real time  639.0599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8044730E-01  (-0.4157131E-01)
 number of electron    2882.0000147 magnetization     318.0000061
 augmentation part      857.9732442 magnetization     201.5113663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123264.93970830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.97051195
  PAW double counting   =    309760.62103934  -316168.82016584
  entropy T*S    EENTRO =        -0.06908912
  eigenvalues    EBANDS =    -40497.89124839
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.03029053 eV

  energy without entropy =    -2608.96120141  energy(sigma->0) =    -2608.99574597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0261
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  489.0876: real time  502.6341
    CORREC:  cpu time  114.7626: real time  120.3759
    CHARGE:  cpu time   15.0547: real time   15.0846
    --------------------------------------------
      LOOP:  cpu time  619.9957: real time  639.2341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4120175E-01  (-0.1626809E-01)
 number of electron    2882.0000146 magnetization     318.0000062
 augmentation part      857.9773812 magnetization     201.5115255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123268.06848768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.10336344
  PAW double counting   =    309766.41701899  -316174.94913443
  entropy T*S    EENTRO =        -0.06891247
  eigenvalues    EBANDS =    -40494.60579471
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.07149227 eV

  energy without entropy =    -2609.00257980  energy(sigma->0) =    -2609.03703604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0246
    SETDIJ:  cpu time    0.0710: real time    0.0705
    TRIAL :  cpu time  494.6168: real time  502.7132
    CORREC:  cpu time  114.8825: real time  120.5374
    CHARGE:  cpu time   15.0667: real time   15.0864
    --------------------------------------------
      LOOP:  cpu time  625.6739: real time  639.5385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1623593E-01  (-0.1313729E-01)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9744033 magnetization     201.5106532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123268.96547318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.15224413
  PAW double counting   =    309767.38365219  -316175.92411929
  entropy T*S    EENTRO =        -0.06992401
  eigenvalues    EBANDS =    -40493.76575081
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08772820 eV

  energy without entropy =    -2609.01780419  energy(sigma->0) =    -2609.05276619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0254
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  490.8154: real time  503.0894
    CORREC:  cpu time  114.5546: real time  120.3759
    CHARGE:  cpu time   15.2257: real time   15.3183
    --------------------------------------------
      LOOP:  cpu time  621.6835: real time  639.9272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1313174E-01  (-0.3479651E-02)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9723935 magnetization     201.5102005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123268.67982960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.15830123
  PAW double counting   =    309765.06091950  -316173.40595390
  entropy T*S    EENTRO =        -0.06993996
  eigenvalues    EBANDS =    -40494.26500438
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10085993 eV

  energy without entropy =    -2609.03091998  energy(sigma->0) =    -2609.06588996


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0280
    SETDIJ:  cpu time    0.0650: real time    0.0659
    TRIAL :  cpu time  496.5505: real time  502.8461
    CORREC:  cpu time  111.0381: real time  121.1060
    CHARGE:  cpu time   15.0827: real time   15.1364
    --------------------------------------------
      LOOP:  cpu time  623.7762: real time  640.2397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3477742E-02  (-0.4103336E-02)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9692393 magnetization     201.5096651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123268.36395048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14394035
  PAW double counting   =    309763.93695714  -316172.22067312
  entropy T*S    EENTRO =        -0.06917898
  eigenvalues    EBANDS =    -40494.63130283
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10433768 eV

  energy without entropy =    -2609.03515870  energy(sigma->0) =    -2609.06974819


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0269
    SETDIJ:  cpu time    0.0660: real time    0.0669
    TRIAL :  cpu time  491.4203: real time  503.1906
    CORREC:  cpu time  114.6416: real time  120.4331
    CHARGE:  cpu time   15.0747: real time   15.0921
    --------------------------------------------
      LOOP:  cpu time  622.2344: real time  639.8518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4106524E-02  (-0.2167766E-02)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9688270 magnetization     201.5096368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123267.88129628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.10356023
  PAW double counting   =    309762.50603813  -316170.75631807
  entropy T*S    EENTRO =        -0.06957550
  eigenvalues    EBANDS =    -40495.11188047
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10844420 eV

  energy without entropy =    -2609.03886870  energy(sigma->0) =    -2609.07365645


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0262
    SETDIJ:  cpu time    0.0650: real time    0.0667
    TRIAL :  cpu time  490.1095: real time  502.5373
    CORREC:  cpu time  119.2889: real time  120.6795
    CHARGE:  cpu time   15.1357: real time   15.1739
    --------------------------------------------
      LOOP:  cpu time  625.6199: real time  639.5276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2167133E-02  (-0.9300129E-03)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9694548 magnetization     201.5098069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123267.70807560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.08618341
  PAW double counting   =    309762.51793569  -316170.80539784
  entropy T*S    EENTRO =        -0.06992911
  eigenvalues    EBANDS =    -40495.23231273
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11061133 eV

  energy without entropy =    -2609.04068223  energy(sigma->0) =    -2609.07564678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0258: real time    1.0318
    SETDIJ:  cpu time    0.0660: real time    0.0660
    TRIAL :  cpu time  492.1522: real time  502.1924
    CORREC:  cpu time  119.3549: real time  120.7267
    CHARGE:  cpu time   14.9847: real time   15.0061
    --------------------------------------------
      LOOP:  cpu time  627.6006: real time  639.0739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9309181E-03  (-0.1023113E-02)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9707774 magnetization     201.5103321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123267.70476823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.08700651
  PAW double counting   =    309762.80594184  -316171.12059564
  entropy T*S    EENTRO =        -0.06959207
  eigenvalues    EBANDS =    -40495.20982886
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11154225 eV

  energy without entropy =    -2609.04195018  energy(sigma->0) =    -2609.07674622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0288: real time    1.0374
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  496.6705: real time  502.4223
    CORREC:  cpu time  119.1639: real time  120.5345
    CHARGE:  cpu time   15.1667: real time   15.1847
    --------------------------------------------
      LOOP:  cpu time  632.0989: real time  639.2960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1023462E-02  (-0.5140286E-03)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9715765 magnetization     201.5105343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123267.89118866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.09966476
  PAW double counting   =    309763.12172903  -316171.45277601
  entropy T*S    EENTRO =        -0.06958057
  eigenvalues    EBANDS =    -40495.02103401
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11256571 eV

  energy without entropy =    -2609.04298514  energy(sigma->0) =    -2609.07777543


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0258
    SETDIJ:  cpu time    0.0660: real time    0.0669
    TRIAL :  cpu time  491.2013: real time  502.7882
    CORREC:  cpu time  114.8285: real time  120.4795
    CHARGE:  cpu time   15.1657: real time   15.2099
    --------------------------------------------
      LOOP:  cpu time  622.2834: real time  639.6156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5145131E-03  (-0.3336261E-03)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9720330 magnetization     201.5104992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123267.94790833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.10812281
  PAW double counting   =    309763.26444304  -316171.59752774
  entropy T*S    EENTRO =        -0.06984798
  eigenvalues    EBANDS =    -40494.97126068
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11308023 eV

  energy without entropy =    -2609.04323225  energy(sigma->0) =    -2609.07815624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0138: real time    1.0244
    SETDIJ:  cpu time    0.0660: real time    0.0662
    TRIAL :  cpu time  496.6565: real time  502.7638
    CORREC:  cpu time  114.8695: real time  120.4947
    CHARGE:  cpu time   15.0417: real time   15.0917
    --------------------------------------------
      LOOP:  cpu time  627.6656: real time  639.4909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3332782E-03  (-0.1792714E-03)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9720385 magnetization     201.5104251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123267.92446345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.11202323
  PAW double counting   =    309763.35211081  -316171.68248017
  entropy T*S    EENTRO =        -0.06968233
  eigenvalues    EBANDS =    -40495.00138718
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11341350 eV

  energy without entropy =    -2609.04373118  energy(sigma->0) =    -2609.07857234


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0279
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  491.8342: real time  502.8226
    CORREC:  cpu time  110.2442: real time  120.2953
    CHARGE:  cpu time   15.2057: real time   15.2235
    --------------------------------------------
      LOOP:  cpu time  618.3810: real time  639.4890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1792596E-03  (-0.1147749E-03)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9719215 magnetization     201.5103006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123267.94624001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.11136562
  PAW double counting   =    309763.31841027  -316171.64357069
  entropy T*S    EENTRO =        -0.06964708
  eigenvalues    EBANDS =    -40494.98450686
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11359276 eV

  energy without entropy =    -2609.04394569  energy(sigma->0) =    -2609.07876922


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0232
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  492.5041: real time  502.3683
    CORREC:  cpu time  119.0579: real time  120.3718
    CHARGE:  cpu time   15.1687: real time   15.2345
    --------------------------------------------
      LOOP:  cpu time  627.8416: real time  639.1143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147415E-03  (-0.6600577E-04)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9716557 magnetization     201.5101671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123267.93609866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.10885863
  PAW double counting   =    309763.27518097  -316171.59890219
  entropy T*S    EENTRO =        -0.06974212
  eigenvalues    EBANDS =    -40494.99373040
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11370751 eV

  energy without entropy =    -2609.04396539  energy(sigma->0) =    -2609.07883645


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0283
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  495.3467: real time  502.7681
    CORREC:  cpu time  110.7832: real time  120.8188
    EDDIAG:  cpu time   90.8702: real time   92.0493
    CHARGE:  cpu time   15.1837: real time   15.2131
    --------------------------------------------
      LOOP:  cpu time  713.2846: real time  732.0288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6607460E-04  (-0.4026314E-04)
 number of electron    2882.0000147 magnetization     318.0000062
 augmentation part      857.9714242 magnetization     201.5100838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9065.06157508
  Ewald energy   TEWEN  =   -170695.65119542
  -Hartree energ DENC   =   -123267.89646894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.10497606
  PAW double counting   =    309763.16586332  -316171.49070157
  entropy T*S    EENTRO =        -0.06973411
  eigenvalues    EBANDS =    -40495.02833156
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11377358 eV

  energy without entropy =    -2609.04403947  energy(sigma->0) =    -2609.07890652


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.7162


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6821       2 -43.6557       3 -43.6846       4 -43.6559       5 -43.6968
       6 -43.7357       7 -43.6931       8 -43.7307       9 -45.9999      10 -46.0396
      11 -46.0011      12 -46.0398      13 -45.9444      14 -45.9244      15 -45.9464
      16 -45.9263      17 -46.0731      18 -45.8514      19 -46.0741      20 -45.8503
      21 -45.8498      22 -45.8307      23 -45.8484      24 -45.8301      25 -45.9041
      26 -45.8623      27 -45.9047      28 -45.8619      29 -46.0483      30 -45.8627
      31 -46.0468      32 -45.8657      33 -45.9058      34 -45.6724      35 -45.9020
      36 -45.6733      37 -45.6613      38 -45.6380      39 -45.6626      40 -45.6387
      41 -45.5659      42 -45.5307      43 -45.5670      44 -45.5321      45 -45.7242
      46 -45.5567      47 -45.7185      48 -45.5576      49 -45.6169      50 -45.6222
      51 -45.6164      52 -45.6214      53 -45.6649      54 -45.6403      55 -45.6678
      56 -45.6394      57 -45.6853      58 -45.6188      59 -45.6862      60 -45.6191
      61 -45.5623      62 -45.5891      63 -45.5619      64 -45.5885      65 -82.4157
      66 -82.3934      67 -82.4161      68 -82.3937      69 -82.4263      70 -82.4520
      71 -82.4267      72 -82.4638      73 -82.3935      74 -82.4877      75 -82.3931
      76 -82.4905      77 -82.3512      78 -82.3458      79 -82.3519      80 -82.3466
      81 -82.4717      82 -82.3949      83 -82.4683      84 -82.3958      85 -82.3694
      86 -82.3515      87 -82.3692      88 -82.3524      89 -82.3943      90 -82.3993
      91 -82.4038      92 -82.4000      93 -82.3739      94 -82.3601      95 -82.3750
      96 -82.3601      97 -82.3919      98 -82.3585      99 -82.3933     100 -82.3587
     101 -82.3042     102 -82.3278     103 -82.3071     104 -82.3238     105 -82.3989
     106 -82.3617     107 -82.3991     108 -82.3624     109 -82.3195     110 -82.3472
     111 -82.3206     112 -82.3469     113 -82.3773     114 -82.3086     115 -82.3756
     116 -82.3084     117 -82.3513     118 -82.2920     119 -82.3514     120 -82.3018
     121 -82.3638     122 -82.3478     123 -82.3615     124 -82.3480     125 -82.2412
     126 -82.3471     127 -82.2354     128 -82.3497     129 -76.4725     130 -76.3767
     131 -76.4710     132 -76.3779     133 -76.3471     134 -76.3446     135 -76.3492
     136 -76.3441     137 -76.4232     138 -76.4151     139 -76.4245     140 -76.4148
     141 -76.5067     142 -76.5174     143 -76.5064     144 -76.5190     145 -76.3786
     146 -76.3789     147 -76.3556     148 -76.3509     149 -76.3553     150 -76.3516
     151 -76.4464     152 -76.3785     153 -76.4465     154 -76.3784     155 -76.3928
     156 -76.3590     157 -76.3931     158 -76.3609     159 -71.2515     160 -71.2563
     161 -71.2520     162 -71.2564     163 -71.2918     164 -71.4225     165 -71.2908
     166 -71.4231     167 -71.2952     168 -71.2034     169 -71.2950     170 -71.2037
     171 -71.2594     172 -71.1993     173 -71.2597     174 -71.1999     175 -72.3817
     176 -72.3849     177 -72.3818     178 -72.3848     179 -72.4448     180 -72.3747
     181 -72.4470     182 -72.3752     183 -72.4570     184 -72.3237     185 -72.4582
     186 -72.3237     187 -72.3045     188 -72.2940     189 -72.3055     190 -72.2954
     191 -72.3763     192 -72.4419     193 -72.3754     194 -72.4434     195 -72.3407
     196 -72.3357     197 -72.3404     198 -72.3377     199 -72.3581     200 -72.3596
     201 -72.3592     202 -72.3606     203 -72.3555     204 -72.4528     205 -72.3573
     206 -72.4530     207 -72.4217     208 -72.3115     209 -72.4218     210 -72.3139
     211 -72.2732     212 -72.2550     213 -72.2733     214 -72.2557     215 -73.0431
     216 -72.2867     217 -73.0425     218 -72.2867     219 -72.2683     220 -72.2560
     221 -72.2693     222 -72.2564     223 -72.2816     224 -72.2629     225 -72.2817
     226 -72.2626     227 -72.3882     228 -72.3241     229 -72.3931     230 -72.3261
     231 -72.3186     232 -72.3001     233 -72.3188     234 -72.3010     235 -73.0745
     236 -72.3366     237 -73.0750     238 -72.3372     239 -72.3811     240 -72.3442
     241 -72.3817     242 -72.3441     243 -72.3305     244 -72.3477     245 -72.3356
     246 -72.3474     247 -72.4052     248 -72.3085     249 -72.4041     250 -72.3091
     251 -72.3063     252 -72.2900     253 -72.3083     254 -72.2894     255 -72.4076
     256 -72.3656     257 -72.4076     258 -72.3657     259 -72.4006     260 -72.3646
     261 -72.3971     262 -72.3649     263 -72.3730     264 -72.3327     265 -72.3741
     266 -72.3327     267 -72.3166     268 -72.2995     269 -72.3143     270 -72.3003
     271 -72.4253     272 -72.3396     273 -72.4283     274 -72.3401     275 -72.2909
     276 -72.2817     277 -72.2923     278 -72.2811     279 -72.3961     280 -72.3773
     281 -72.3956     282 -72.3777     283 -72.4884     284 -72.4157     285 -72.4823
     286 -72.4169     287 -72.3488     288 -72.3248     289 -72.3498     290 -72.3249
     291 -72.4142     292 -72.3554     293 -72.4217     294 -72.3561     295 -72.4688
     296 -72.3323     297 -72.4685     298 -72.3318     299 -72.3021     300 -72.2797
     301 -72.3015     302 -72.2808     303 -72.4147     304 -72.3331     305 -72.4145
     306 -72.3334     307 -72.3678     308 -72.3227     309 -72.3694     310 -72.3235
     311 -72.4091     312 -72.4030     313 -72.4091     314 -72.4032     315 -72.3763
     316 -72.3963     317 -72.3733     318 -72.3980     319 -72.4181     320 -72.3554
     321 -72.4191     322 -72.3549     323 -72.3481     324 -72.3313     325 -72.3491
     326 -72.3312     327 -72.3056     328 -72.3158     329 -72.3053     330 -72.3163
     331 -72.2528     332 -72.2759     333 -72.2538     334 -72.2764     335 -73.0885
     336 -72.3179     337 -73.0966     338 -72.3173     339 -72.2867     340 -72.2811
     341 -72.2865     342 -72.2816     343 -72.3977     344 -72.3870     345 -72.3987
     346 -72.3874     347 -72.4287     348 -72.5336     349 -72.4280     350 -72.5350
     351 -72.2943     352 -72.4141     353 -72.2941     354 -72.4161     355 -72.2400
     356 -72.2380     357 -72.2421     358 -72.2388     359 -72.2905     360 -72.2892
     361 -72.2909     362 -72.2900     363 -73.0463     364 -72.3033     365 -73.0452
     366 -72.3045     367 -79.0458     368 -79.0471
 
 
 
 E-fermi :   2.8585     XC(G=0):  -8.9789     alpha+bet : -9.3157


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0508      1.00000
      2     -55.0495      1.00000
      3     -54.2076      1.00000
      4     -54.2054      1.00000
      5     -54.1929      1.00000
      6     -54.1815      1.00000
      7     -54.1793      1.00000
      8     -54.1756      1.00000
      9     -54.1712      1.00000
     10     -54.1683      1.00000
     11     -54.1586      1.00000
     12     -54.1573      1.00000
     13     -54.1569      1.00000
     14     -54.1552      1.00000
     15     -54.1500      1.00000
     16     -54.1496      1.00000
     17     -54.1424      1.00000
     18     -54.1352      1.00000
     19     -54.1341      1.00000
     20     -54.1332      1.00000
     21     -54.1328      1.00000
     22     -54.1327      1.00000
     23     -54.1320      1.00000
     24     -54.1313      1.00000
     25     -54.1250      1.00000
     26     -54.1240      1.00000
     27     -54.1234      1.00000
     28     -54.1230      1.00000
     29     -54.1227      1.00000
     30     -54.1222      1.00000
     31     -54.1219      1.00000
     32     -54.1199      1.00000
     33     -54.1197      1.00000
     34     -54.1139      1.00000
     35     -54.1132      1.00000
     36     -54.1128      1.00000
     37     -54.1128      1.00000
     38     -54.1121      1.00000
     39     -54.1113      1.00000
     40     -54.1112      1.00000
     41     -54.1107      1.00000
     42     -54.1105      1.00000
     43     -54.1103      1.00000
     44     -54.1093      1.00000
     45     -54.1050      1.00000
     46     -54.1048      1.00000
     47     -54.1048      1.00000
     48     -54.1043      1.00000
     49     -54.0959      1.00000
     50     -54.0953      1.00000
     51     -54.0945      1.00000
     52     -54.0940      1.00000
     53     -54.0940      1.00000
     54     -54.0935      1.00000
     55     -54.0933      1.00000
     56     -54.0925      1.00000
     57     -54.0906      1.00000
     58     -54.0906      1.00000
     59     -54.0904      1.00000
     60     -54.0897      1.00000
     61     -54.0895      1.00000
     62     -54.0895      1.00000
     63     -54.0892      1.00000
     64     -54.0874      1.00000
     65     -54.0866      1.00000
     66     -54.0865      1.00000
     67     -54.0859      1.00000
     68     -54.0859      1.00000
     69     -54.0856      1.00000
     70     -54.0855      1.00000
     71     -54.0855      1.00000
     72     -54.0841      1.00000
     73     -54.0831      1.00000
     74     -54.0824      1.00000
     75     -54.0809      1.00000
     76     -54.0800      1.00000
     77     -54.0800      1.00000
     78     -54.0795      1.00000
     79     -54.0749      1.00000
     80     -54.0748      1.00000
     81     -54.0728      1.00000
     82     -54.0724      1.00000
     83     -54.0720      1.00000
     84     -54.0714      1.00000
     85     -54.0710      1.00000
     86     -54.0704      1.00000
     87     -54.0702      1.00000
     88     -54.0701      1.00000
     89     -54.0692      1.00000
     90     -54.0687      1.00000
     91     -54.0682      1.00000
     92     -54.0667      1.00000
     93     -54.0640      1.00000
     94     -54.0629      1.00000
     95     -54.0626      1.00000
     96     -54.0623      1.00000
     97     -54.0602      1.00000
     98     -54.0594      1.00000
     99     -54.0585      1.00000
    100     -54.0576      1.00000
    101     -54.0569      1.00000
    102     -54.0566      1.00000
    103     -54.0554      1.00000
    104     -54.0547      1.00000
    105     -54.0535      1.00000
    106     -54.0528      1.00000
    107     -54.0525      1.00000
    108     -54.0524      1.00000
    109     -54.0517      1.00000
    110     -54.0516      1.00000
    111     -54.0516      1.00000
    112     -54.0514      1.00000
    113     -54.0512      1.00000
    114     -54.0509      1.00000
    115     -54.0508      1.00000
    116     -54.0505      1.00000
    117     -54.0504      1.00000
    118     -54.0469      1.00000
    119     -54.0466      1.00000
    120     -54.0460      1.00000
    121     -54.0459      1.00000
    122     -54.0459      1.00000
    123     -54.0459      1.00000
    124     -54.0438      1.00000
    125     -54.0438      1.00000
    126     -54.0432      1.00000
    127     -54.0427      1.00000
    128     -54.0414      1.00000
    129     -54.0403      1.00000
    130     -54.0399      1.00000
    131     -54.0380      1.00000
    132     -54.0369      1.00000
    133     -54.0366      1.00000
    134     -54.0366      1.00000
    135     -54.0358      1.00000
    136     -54.0333      1.00000
    137     -54.0333      1.00000
    138     -54.0329      1.00000
    139     -54.0318      1.00000
    140     -54.0294      1.00000
    141     -54.0293      1.00000
    142     -54.0292      1.00000
    143     -54.0275      1.00000
    144     -54.0273      1.00000
    145     -54.0272      1.00000
    146     -54.0246      1.00000
    147     -54.0246      1.00000
    148     -54.0203      1.00000
    149     -54.0203      1.00000
    150     -54.0197      1.00000
    151     -54.0196      1.00000
    152     -54.0177      1.00000
    153     -54.0167      1.00000
    154     -54.0159      1.00000
    155     -54.0138      1.00000
    156     -54.0138      1.00000
    157     -54.0130      1.00000
    158     -54.0125      1.00000
    159     -54.0118      1.00000
    160     -54.0117      1.00000
    161     -54.0095      1.00000
    162     -54.0086      1.00000
    163     -54.0014      1.00000
    164     -54.0014      1.00000
    165     -53.9987      1.00000
    166     -53.9986      1.00000
    167     -53.9927      1.00000
    168     -53.9924      1.00000
    169     -53.9897      1.00000
    170     -53.9889      1.00000
    171     -53.9881      1.00000
    172     -53.9881      1.00000
    173     -53.9877      1.00000
    174     -53.9861      1.00000
    175     -53.9834      1.00000
    176     -53.9834      1.00000
    177     -53.9827      1.00000
    178     -53.9824      1.00000
    179     -53.9816      1.00000
    180     -53.9804      1.00000
    181     -53.9766      1.00000
    182     -53.9754      1.00000
    183     -53.9737      1.00000
    184     -53.9736      1.00000
    185     -53.9714      1.00000
    186     -53.9672      1.00000
    187     -53.9671      1.00000
    188     -53.9643      1.00000
    189     -53.9512      1.00000
    190     -53.9418      1.00000
    191     -53.9254      1.00000
    192     -53.9193      1.00000
    193     -53.8390      1.00000
    194     -53.8327      1.00000
    195     -38.6764      1.00000
    196     -38.6715      1.00000
    197     -38.6715      1.00000
    198     -38.6665      1.00000
    199     -38.6411      1.00000
    200     -38.6374      1.00000
    201     -38.6329      1.00000
    202     -38.6293      1.00000
    203     -38.6283      1.00000
    204     -38.6258      1.00000
    205     -38.6226      1.00000
    206     -38.6201      1.00000
    207     -38.6084      1.00000
    208     -38.6035      1.00000
    209     -38.5996      1.00000
    210     -38.5995      1.00000
    211     -38.5927      1.00000
    212     -38.5926      1.00000
    213     -38.5649      1.00000
    214     -38.5612      1.00000
    215     -38.5518      1.00000
    216     -38.5493      1.00000
    217     -38.5242      1.00000
    218     -38.5240      1.00000
    219     -37.2423      1.00000
    220     -37.2413      1.00000
    221     -37.2126      1.00000
    222     -37.2113      1.00000
    223     -37.1940      1.00000
    224     -37.1938      1.00000
    225     -37.1542      1.00000
    226     -37.1530      1.00000
    227     -37.0993      1.00000
    228     -37.0974      1.00000
    229     -37.0811      1.00000
    230     -37.0794      1.00000
    231     -37.0784      1.00000
    232     -37.0749      1.00000
    233     -37.0656      1.00000
    234     -37.0650      1.00000
    235     -37.0300      1.00000
    236     -37.0272      1.00000
    237     -37.0253      1.00000
    238     -37.0249      1.00000
    239     -37.0168      1.00000
    240     -37.0157      1.00000
    241     -37.0136      1.00000
    242     -37.0123      1.00000
    243     -36.9952      1.00000
    244     -36.9947      1.00000
    245     -36.9188      1.00000
    246     -36.9137      1.00000
    247     -36.8701      1.00000
    248     -36.8693      1.00000
    249     -36.8516      1.00000
    250     -36.8488      1.00000
    251     -36.8478      1.00000
    252     -36.8470      1.00000
    253     -36.8383      1.00000
    254     -36.8370      1.00000
    255     -36.8265      1.00000
    256     -36.8258      1.00000
    257     -36.8141      1.00000
    258     -36.8135      1.00000
    259     -36.8074      1.00000
    260     -36.8070      1.00000
    261     -36.8048      1.00000
    262     -36.8044      1.00000
    263     -36.8019      1.00000
    264     -36.8019      1.00000
    265     -36.7728      1.00000
    266     -36.7724      1.00000
    267     -36.7618      1.00000
    268     -36.7608      1.00000
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   1411       0.8150      1.00000
   1412       0.8163      1.00000
   1413       0.8331      1.00000
   1414       0.8461      1.00000
   1415       0.8583      1.00000
   1416       0.8616      1.00000
   1417       0.8688      1.00000
   1418       0.8829      1.00000
   1419       0.8840      1.00000
   1420       0.8967      1.00000
   1421       0.9016      1.00000
   1422       0.9086      1.00000
   1423       0.9127      1.00000
   1424       0.9193      1.00000
   1425       0.9296      1.00000
   1426       0.9304      1.00000
   1427       0.9444      1.00000
   1428       0.9449      1.00000
   1429       0.9555      1.00000
   1430       0.9569      1.00000
   1431       0.9625      1.00000
   1432       0.9756      1.00000
   1433       0.9762      1.00000
   1434       0.9818      1.00000
   1435       1.0014      1.00000
   1436       1.0086      1.00000
   1437       1.0157      1.00000
   1438       1.0191      1.00000
   1439       1.0300      1.00000
   1440       1.0347      1.00000
   1441       1.0416      1.00000
   1442       1.0516      1.00000
   1443       1.0662      1.00000
   1444       1.0735      1.00000
   1445       1.0769      1.00000
   1446       1.0891      1.00000
   1447       1.1111      1.00000
   1448       1.1145      1.00000
   1449       1.1207      1.00000
   1450       1.1311      1.00000
   1451       1.1409      1.00000
   1452       1.1577      1.00000
   1453       1.1706      1.00000
   1454       1.1870      1.00000
   1455       1.1933      1.00000
   1456       1.1957      1.00000
   1457       1.2115      1.00000
   1458       1.2124      1.00000
   1459       1.2223      1.00000
   1460       1.2375      1.00000
   1461       1.2433      1.00000
   1462       1.2449      1.00000
   1463       1.2601      1.00000
   1464       1.2638      1.00000
   1465       1.2654      1.00000
   1466       1.2771      1.00000
   1467       1.2807      1.00000
   1468       1.2877      1.00000
   1469       1.2935      1.00000
   1470       1.2986      1.00000
   1471       1.3092      1.00000
   1472       1.3104      1.00000
   1473       1.3165      1.00000
   1474       1.3232      1.00000
   1475       1.3270      1.00000
   1476       1.3318      1.00000
   1477       1.3376      1.00000
   1478       1.3396      1.00000
   1479       1.3502      1.00000
   1480       1.3600      1.00000
   1481       1.3644      1.00000
   1482       1.3652      1.00000
   1483       1.3722      1.00000
   1484       1.3753      1.00000
   1485       1.3816      1.00000
   1486       1.3840      1.00000
   1487       1.3938      1.00000
   1488       1.3970      1.00000
   1489       1.4024      1.00000
   1490       1.4040      1.00000
   1491       1.4096      1.00000
   1492       1.4155      1.00000
   1493       1.4227      1.00000
   1494       1.4289      1.00000
   1495       1.4312      1.00000
   1496       1.4354      1.00000
   1497       1.4370      1.00000
   1498       1.4378      1.00000
   1499       1.4470      1.00000
   1500       1.4494      1.00000
   1501       1.4569      1.00000
   1502       1.4573      1.00000
   1503       1.4639      1.00000
   1504       1.4658      1.00000
   1505       1.4664      1.00000
   1506       1.4727      1.00000
   1507       1.4777      1.00000
   1508       1.4877      1.00000
   1509       1.4905      1.00000
   1510       1.4950      1.00000
   1511       1.4957      1.00000
   1512       1.4984      1.00000
   1513       1.5015      1.00000
   1514       1.5039      1.00000
   1515       1.5079      1.00000
   1516       1.5149      1.00000
   1517       1.5179      1.00000
   1518       1.5182      1.00000
   1519       1.5278      1.00000
   1520       1.5282      1.00000
   1521       1.5315      1.00000
   1522       1.5355      1.00000
   1523       1.5405      1.00000
   1524       1.5470      1.00000
   1525       1.5501      1.00000
   1526       1.5510      1.00000
   1527       1.5571      1.00000
   1528       1.5631      1.00000
   1529       1.5681      1.00000
   1530       1.5767      1.00000
   1531       1.5774      1.00000
   1532       1.5851      1.00000
   1533       1.5898      1.00000
   1534       1.5940      1.00000
   1535       1.5969      1.00000
   1536       1.6011      1.00000
   1537       1.6063      1.00000
   1538       1.6149      1.00000
   1539       1.6196      1.00000
   1540       1.6213      1.00000
   1541       1.6272      1.00000
   1542       1.6355      1.00000
   1543       1.6425      1.00000
   1544       1.6434      1.00000
   1545       1.6514      1.00000
   1546       1.6549      1.00000
   1547       1.6593      1.00000
   1548       1.6684      1.00000
   1549       1.6782      1.00000
   1550       1.6888      1.00000
   1551       1.6927      1.00000
   1552       1.6939      1.00000
   1553       1.7317      1.00000
   1554       1.7467      1.00000
   1555       1.7491      1.00000
   1556       1.7563      1.00000
   1557       1.7744      1.00000
   1558       1.7855      1.00000
   1559       1.7860      1.00000
   1560       1.7987      1.00000
   1561       1.8153      1.00000
   1562       1.8257      1.00000
   1563       1.8316      1.00000
   1564       1.8459      1.00000
   1565       1.8528      1.00000
   1566       1.8600      1.00000
   1567       1.8711      1.00000
   1568       1.8767      1.00000
   1569       1.8981      1.00000
   1570       1.9009      1.00000
   1571       1.9020      1.00000
   1572       1.9067      1.00000
   1573       1.9191      1.00000
   1574       1.9239      1.00000
   1575       1.9283      1.00000
   1576       1.9299      1.00000
   1577       1.9580      1.00000
   1578       1.9643      1.00000
   1579       1.9761      1.00000
   1580       1.9937      1.00000
   1581       2.0065      1.00000
   1582       2.0084      1.00000
   1583       2.0130      1.00000
   1584       2.0226      1.00000
   1585       2.0899      1.00000
   1586       2.0911      1.00000
   1587       2.1045      1.00000
   1588       2.1092      1.00000
   1589       2.1279      1.00000
   1590       2.1338      1.00000
   1591       2.1568      1.00000
   1592       2.1583      1.00000
   1593       2.1729      1.00000
   1594       2.1778      1.00000
   1595       2.1788      1.00000
   1596       2.1850      1.00000
   1597       2.1918      1.00000
   1598       2.1936      1.00000
   1599       2.1958      1.00000
   1600       2.1991      1.00000
   1601       4.5125      0.00000
   1602       4.8502      0.00000
   1603       4.8609      0.00000
   1604       4.9125      0.00000
   1605       4.9153      0.00000
   1606       4.9255      0.00000
   1607       4.9666      0.00000
   1608       4.9674      0.00000
   1609       5.2968      0.00000
   1610       5.3075      0.00000
   1611       5.3142      0.00000
   1612       5.5977      0.00000
   1613       5.6311      0.00000
   1614       5.6346      0.00000
   1615       5.6588      0.00000
   1616       5.7646      0.00000
   1617       5.7898      0.00000
   1618       5.7903      0.00000
   1619       5.8577      0.00000
   1620       5.8713      0.00000
   1621       5.8815      0.00000
   1622       5.8879      0.00000
   1623       5.9045      0.00000
   1624       5.9426      0.00000
   1625       5.9647      0.00000
   1626       6.0169      0.00000
   1627       6.0259      0.00000
   1628       6.0668      0.00000
   1629       6.0942      0.00000
   1630       6.2642      0.00000
   1631       6.3256      0.00000
   1632       6.3301      0.00000
   1633       6.3831      0.00000
   1634       6.3907      0.00000
   1635       6.4040      0.00000
   1636       6.4092      0.00000
   1637       6.4236      0.00000
   1638       6.4350      0.00000
   1639       6.4366      0.00000
   1640       6.4425      0.00000
   1641       6.5735      0.00000
   1642       6.5922      0.00000
   1643       6.5957      0.00000
   1644       6.6235      0.00000
   1645       6.6413      0.00000
   1646       6.6505      0.00000
   1647       6.6570      0.00000
   1648       6.6888      0.00000
   1649       6.7069      0.00000
   1650       6.7217      0.00000
   1651       6.7367      0.00000
   1652       6.7492      0.00000
   1653       6.7830      0.00000
   1654       6.7850      0.00000
   1655       6.7918      0.00000
   1656       6.8143      0.00000
   1657       6.8315      0.00000
   1658       6.8536      0.00000
   1659       6.8778      0.00000
   1660       6.8825      0.00000
   1661       6.8912      0.00000
   1662       6.9090      0.00000
   1663       6.9143      0.00000
   1664       6.9256      0.00000
   1665       6.9370      0.00000
   1666       6.9455      0.00000
   1667       6.9500      0.00000
   1668       6.9562      0.00000
   1669       6.9665      0.00000
   1670       6.9680      0.00000
   1671       6.9833      0.00000
   1672       6.9871      0.00000
   1673       6.9943      0.00000
   1674       7.0098      0.00000
   1675       7.0475      0.00000
   1676       7.0581      0.00000
   1677       7.0960      0.00000
   1678       7.0975      0.00000
   1679       7.1139      0.00000
   1680       7.1264      0.00000
   1681       7.1274      0.00000
   1682       7.1350      0.00000
   1683       7.1474      0.00000
   1684       7.1515      0.00000
   1685       7.1574      0.00000
   1686       7.1701      0.00000
   1687       7.1785      0.00000
   1688       7.1894      0.00000
   1689       7.1909      0.00000
   1690       7.1940      0.00000
   1691       7.2026      0.00000
   1692       7.2091      0.00000
   1693       7.2162      0.00000
   1694       7.2280      0.00000
   1695       7.2290      0.00000
   1696       7.2368      0.00000
   1697       7.2393      0.00000
   1698       7.2462      0.00000
   1699       7.2467      0.00000
   1700       7.2549      0.00000
   1701       7.2585      0.00000
   1702       7.2686      0.00000
   1703       7.2715      0.00000
   1704       7.2783      0.00000
   1705       7.2820      0.00000
   1706       7.2891      0.00000
   1707       7.4238      0.00000
   1708       7.4313      0.00000
   1709       7.4518      0.00000
   1710       7.4603      0.00000
   1711       7.4740      0.00000
   1712       7.4796      0.00000
   1713       7.4949      0.00000
   1714       7.4961      0.00000
   1715       7.4975      0.00000
   1716       7.5062      0.00000
   1717       7.5128      0.00000
   1718       7.5223      0.00000
   1719       7.5240      0.00000
   1720       7.5400      0.00000
   1721       7.5545      0.00000
   1722       7.5663      0.00000
   1723       7.5681      0.00000
   1724       7.5748      0.00000
   1725       7.5843      0.00000
   1726       7.5889      0.00000
   1727       7.5954      0.00000
   1728       7.5990      0.00000
   1729       7.6098      0.00000
   1730       7.6131      0.00000
   1731       7.6238      0.00000
   1732       7.6259      0.00000
   1733       7.6488      0.00000
   1734       7.6506      0.00000
   1735       7.6591      0.00000
   1736       7.6685      0.00000
   1737       7.6757      0.00000
   1738       7.6793      0.00000
   1739       7.6876      0.00000
   1740       7.6911      0.00000
   1741       7.6990      0.00000
   1742       7.7043      0.00000
   1743       7.7119      0.00000
   1744       7.7225      0.00000
   1745       7.7436      0.00000
   1746       7.7512      0.00000
   1747       7.7667      0.00000
   1748       7.7913      0.00000
   1749       7.7939      0.00000
   1750       7.7991      0.00000
   1751       7.8061      0.00000
   1752       7.8083      0.00000
   1753       7.8335      0.00000
   1754       7.8426      0.00000
   1755       7.8916      0.00000
   1756       7.9060      0.00000
   1757       7.9225      0.00000
   1758       7.9456      0.00000
   1759       7.9803      0.00000
   1760       7.9865      0.00000
   1761       8.0068      0.00000
   1762       8.0097      0.00000
   1763       8.0276      0.00000
   1764       8.0307      0.00000
   1765       8.0375      0.00000
   1766       8.0537      0.00000
   1767       8.0578      0.00000
   1768       8.0643      0.00000
   1769       8.0665      0.00000
   1770       8.0731      0.00000
   1771       8.0818      0.00000
   1772       8.0865      0.00000
   1773       8.1088      0.00000
   1774       8.1184      0.00000
   1775       8.1337      0.00000
   1776       8.1421      0.00000
   1777       8.1492      0.00000
   1778       8.1556      0.00000
   1779       8.1589      0.00000
   1780       8.1705      0.00000
   1781       8.1769      0.00000
   1782       8.1836      0.00000
   1783       8.1937      0.00000
   1784       8.2063      0.00000
   1785       8.2164      0.00000
   1786       8.2234      0.00000
   1787       8.2324      0.00000
   1788       8.2442      0.00000
   1789       8.2494      0.00000
   1790       8.2547      0.00000
   1791       8.2602      0.00000
   1792       8.2695      0.00000
   1793       8.2723      0.00000
   1794       8.2826      0.00000
   1795       8.2951      0.00000
   1796       8.3053      0.00000
   1797       8.3076      0.00000
   1798       8.3163      0.00000
   1799       8.3187      0.00000
   1800       8.3241      0.00000
   1801       8.3274      0.00000
   1802       8.3379      0.00000
   1803       8.3455      0.00000
   1804       8.3490      0.00000
   1805       8.3524      0.00000
   1806       8.3645      0.00000
   1807       8.3770      0.00000
   1808       8.3854      0.00000
   1809       8.3977      0.00000
   1810       8.4004      0.00000
   1811       8.4080      0.00000
   1812       8.4184      0.00000
   1813       8.4259      0.00000
   1814       8.4374      0.00000
   1815       8.4449      0.00000
   1816       8.4510      0.00000
   1817       8.4579      0.00000
   1818       8.4651      0.00000
   1819       8.4733      0.00000
   1820       8.4779      0.00000
   1821       8.4933      0.00000
   1822       8.5006      0.00000
   1823       8.5174      0.00000
   1824       8.5270      0.00000
   1825       8.5372      0.00000
   1826       8.5534      0.00000
   1827       8.5596      0.00000
   1828       8.5704      0.00000
   1829       8.5810      0.00000
   1830       8.5945      0.00000
   1831       8.6026      0.00000
   1832       8.6203      0.00000
   1833       8.6468      0.00000
   1834       8.6634      0.00000
   1835       8.6743      0.00000
   1836       8.6797      0.00000
   1837       8.6882      0.00000
   1838       8.6973      0.00000
   1839       8.7077      0.00000
   1840       8.7136      0.00000
   1841       8.7270      0.00000
   1842       8.7354      0.00000
   1843       8.7431      0.00000
   1844       8.7516      0.00000
   1845       8.7601      0.00000
   1846       8.7750      0.00000
   1847       8.7826      0.00000
   1848       8.7843      0.00000
   1849       8.7990      0.00000
   1850       8.8161      0.00000
   1851       8.8256      0.00000
   1852       8.8381      0.00000
   1853       8.8454      0.00000
   1854       8.8608      0.00000
   1855       8.8680      0.00000
   1856       8.8758      0.00000
   1857       8.8899      0.00000
   1858       8.9069      0.00000
   1859       8.9140      0.00000
   1860       8.9252      0.00000
   1861       8.9400      0.00000
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   1863       8.9652      0.00000
   1864       8.9703      0.00000
   1865       8.9768      0.00000
   1866       8.9827      0.00000
   1867       8.9942      0.00000
   1868       9.0043      0.00000
   1869       9.0139      0.00000
   1870       9.0243      0.00000
   1871       9.0305      0.00000
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   1873       9.0495      0.00000
   1874       9.0565      0.00000
   1875       9.0737      0.00000
   1876       9.0826      0.00000
   1877       9.0912      0.00000
   1878       9.1014      0.00000
   1879       9.1050      0.00000
   1880       9.1246      0.00000
   1881       9.1327      0.00000
   1882       9.1380      0.00000
   1883       9.1595      0.00000
   1884       9.1799      0.00000
   1885       9.1864      0.00000
   1886       9.1976      0.00000
   1887       9.2109      0.00000
   1888       9.2340      0.00000
   1889       9.2440      0.00000
   1890       9.2645      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0508      1.00000
      2     -55.0495      1.00000
      3     -54.2076      1.00000
      4     -54.2054      1.00000
      5     -54.1929      1.00000
      6     -54.1815      1.00000
      7     -54.1793      1.00000
      8     -54.1756      1.00000
      9     -54.1712      1.00000
     10     -54.1683      1.00000
     11     -54.1586      1.00000
     12     -54.1573      1.00000
     13     -54.1569      1.00000
     14     -54.1552      1.00000
     15     -54.1500      1.00000
     16     -54.1496      1.00000
     17     -54.1424      1.00000
     18     -54.1352      1.00000
     19     -54.1341      1.00000
     20     -54.1332      1.00000
     21     -54.1328      1.00000
     22     -54.1327      1.00000
     23     -54.1320      1.00000
     24     -54.1313      1.00000
     25     -54.1250      1.00000
     26     -54.1240      1.00000
     27     -54.1234      1.00000
     28     -54.1230      1.00000
     29     -54.1227      1.00000
     30     -54.1222      1.00000
     31     -54.1219      1.00000
     32     -54.1199      1.00000
     33     -54.1197      1.00000
     34     -54.1139      1.00000
     35     -54.1132      1.00000
     36     -54.1128      1.00000
     37     -54.1128      1.00000
     38     -54.1121      1.00000
     39     -54.1113      1.00000
     40     -54.1112      1.00000
     41     -54.1107      1.00000
     42     -54.1105      1.00000
     43     -54.1103      1.00000
     44     -54.1093      1.00000
     45     -54.1050      1.00000
     46     -54.1048      1.00000
     47     -54.1048      1.00000
     48     -54.1043      1.00000
     49     -54.0958      1.00000
     50     -54.0953      1.00000
     51     -54.0945      1.00000
     52     -54.0940      1.00000
     53     -54.0940      1.00000
     54     -54.0935      1.00000
     55     -54.0933      1.00000
     56     -54.0925      1.00000
     57     -54.0906      1.00000
     58     -54.0906      1.00000
     59     -54.0904      1.00000
     60     -54.0897      1.00000
     61     -54.0895      1.00000
     62     -54.0895      1.00000
     63     -54.0892      1.00000
     64     -54.0874      1.00000
     65     -54.0866      1.00000
     66     -54.0865      1.00000
     67     -54.0859      1.00000
     68     -54.0859      1.00000
     69     -54.0856      1.00000
     70     -54.0855      1.00000
     71     -54.0855      1.00000
     72     -54.0841      1.00000
     73     -54.0831      1.00000
     74     -54.0824      1.00000
     75     -54.0809      1.00000
     76     -54.0800      1.00000
     77     -54.0800      1.00000
     78     -54.0795      1.00000
     79     -54.0749      1.00000
     80     -54.0748      1.00000
     81     -54.0728      1.00000
     82     -54.0724      1.00000
     83     -54.0720      1.00000
     84     -54.0714      1.00000
     85     -54.0710      1.00000
     86     -54.0704      1.00000
     87     -54.0702      1.00000
     88     -54.0701      1.00000
     89     -54.0692      1.00000
     90     -54.0687      1.00000
     91     -54.0682      1.00000
     92     -54.0667      1.00000
     93     -54.0640      1.00000
     94     -54.0629      1.00000
     95     -54.0626      1.00000
     96     -54.0623      1.00000
     97     -54.0602      1.00000
     98     -54.0594      1.00000
     99     -54.0585      1.00000
    100     -54.0576      1.00000
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   1660       6.8867      0.00000
   1661       6.8947      0.00000
   1662       6.8997      0.00000
   1663       6.9050      0.00000
   1664       6.9321      0.00000
   1665       6.9375      0.00000
   1666       6.9391      0.00000
   1667       6.9441      0.00000
   1668       6.9544      0.00000
   1669       6.9600      0.00000
   1670       6.9717      0.00000
   1671       6.9785      0.00000
   1672       6.9872      0.00000
   1673       6.9902      0.00000
   1674       6.9969      0.00000
   1675       7.0206      0.00000
   1676       7.0464      0.00000
   1677       7.0889      0.00000
   1678       7.1023      0.00000
   1679       7.1171      0.00000
   1680       7.1260      0.00000
   1681       7.1375      0.00000
   1682       7.1427      0.00000
   1683       7.1526      0.00000
   1684       7.1541      0.00000
   1685       7.1660      0.00000
   1686       7.1717      0.00000
   1687       7.1771      0.00000
   1688       7.1808      0.00000
   1689       7.1845      0.00000
   1690       7.2019      0.00000
   1691       7.2066      0.00000
   1692       7.2162      0.00000
   1693       7.2215      0.00000
   1694       7.2283      0.00000
   1695       7.2299      0.00000
   1696       7.2395      0.00000
   1697       7.2431      0.00000
   1698       7.2491      0.00000
   1699       7.2515      0.00000
   1700       7.2601      0.00000
   1701       7.2656      0.00000
   1702       7.2662      0.00000
   1703       7.2715      0.00000
   1704       7.2766      0.00000
   1705       7.2785      0.00000
   1706       7.2899      0.00000
   1707       7.4298      0.00000
   1708       7.4373      0.00000
   1709       7.4397      0.00000
   1710       7.4532      0.00000
   1711       7.4799      0.00000
   1712       7.4805      0.00000
   1713       7.4863      0.00000
   1714       7.4916      0.00000
   1715       7.5024      0.00000
   1716       7.5114      0.00000
   1717       7.5170      0.00000
   1718       7.5199      0.00000
   1719       7.5262      0.00000
   1720       7.5382      0.00000
   1721       7.5420      0.00000
   1722       7.5441      0.00000
   1723       7.5577      0.00000
   1724       7.5759      0.00000
   1725       7.5768      0.00000
   1726       7.5899      0.00000
   1727       7.5911      0.00000
   1728       7.6095      0.00000
   1729       7.6112      0.00000
   1730       7.6221      0.00000
   1731       7.6324      0.00000
   1732       7.6359      0.00000
   1733       7.6473      0.00000
   1734       7.6509      0.00000
   1735       7.6576      0.00000
   1736       7.6679      0.00000
   1737       7.6711      0.00000
   1738       7.6751      0.00000
   1739       7.6807      0.00000
   1740       7.6864      0.00000
   1741       7.6956      0.00000
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   1743       7.7202      0.00000
   1744       7.7256      0.00000
   1745       7.7368      0.00000
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   1747       7.7506      0.00000
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   1492       1.4178      1.00000
   1493       1.4194      1.00000
   1494       1.4257      1.00000
   1495       1.4275      1.00000
   1496       1.4318      1.00000
   1497       1.4370      1.00000
   1498       1.4448      1.00000
   1499       1.4480      1.00000
   1500       1.4494      1.00000
   1501       1.4530      1.00000
   1502       1.4610      1.00000
   1503       1.4614      1.00000
   1504       1.4652      1.00000
   1505       1.4675      1.00000
   1506       1.4757      1.00000
   1507       1.4768      1.00000
   1508       1.4799      1.00000
   1509       1.4820      1.00000
   1510       1.4890      1.00000
   1511       1.4899      1.00000
   1512       1.5004      1.00000
   1513       1.5022      1.00000
   1514       1.5095      1.00000
   1515       1.5119      1.00000
   1516       1.5170      1.00000
   1517       1.5176      1.00000
   1518       1.5207      1.00000
   1519       1.5303      1.00000
   1520       1.5319      1.00000
   1521       1.5342      1.00000
   1522       1.5350      1.00000
   1523       1.5415      1.00000
   1524       1.5425      1.00000
   1525       1.5466      1.00000
   1526       1.5574      1.00000
   1527       1.5634      1.00000
   1528       1.5668      1.00000
   1529       1.5692      1.00000
   1530       1.5746      1.00000
   1531       1.5819      1.00000
   1532       1.5835      1.00000
   1533       1.5883      1.00000
   1534       1.5899      1.00000
   1535       1.5985      1.00000
   1536       1.5998      1.00000
   1537       1.6093      1.00000
   1538       1.6100      1.00000
   1539       1.6189      1.00000
   1540       1.6209      1.00000
   1541       1.6267      1.00000
   1542       1.6349      1.00000
   1543       1.6353      1.00000
   1544       1.6445      1.00000
   1545       1.6544      1.00000
   1546       1.6590      1.00000
   1547       1.6599      1.00000
   1548       1.6675      1.00000
   1549       1.6829      1.00000
   1550       1.6858      1.00000
   1551       1.6916      1.00000
   1552       1.6956      1.00000
   1553       1.7326      1.00000
   1554       1.7380      1.00000
   1555       1.7486      1.00000
   1556       1.7594      1.00000
   1557       1.7757      1.00000
   1558       1.7845      1.00000
   1559       1.7859      1.00000
   1560       1.7964      1.00000
   1561       1.8145      1.00000
   1562       1.8244      1.00000
   1563       1.8380      1.00000
   1564       1.8494      1.00000
   1565       1.8540      1.00000
   1566       1.8636      1.00000
   1567       1.8639      1.00000
   1568       1.8765      1.00000
   1569       1.8883      1.00000
   1570       1.8921      1.00000
   1571       1.9043      1.00000
   1572       1.9096      1.00000
   1573       1.9208      1.00000
   1574       1.9215      1.00000
   1575       1.9302      1.00000
   1576       1.9380      1.00000
   1577       1.9689      1.00000
   1578       1.9703      1.00000
   1579       1.9765      1.00000
   1580       1.9855      1.00000
   1581       1.9998      1.00000
   1582       2.0112      1.00000
   1583       2.0161      1.00000
   1584       2.0180      1.00000
   1585       2.0789      1.00000
   1586       2.0956      1.00000
   1587       2.1064      1.00000
   1588       2.1128      1.00000
   1589       2.1298      1.00000
   1590       2.1422      1.00000
   1591       2.1435      1.00000
   1592       2.1583      1.00000
   1593       2.1726      1.00000
   1594       2.1799      1.00000
   1595       2.1804      1.00000
   1596       2.1866      1.00000
   1597       2.1894      1.00000
   1598       2.1952      1.00000
   1599       2.1962      1.00000
   1600       2.1972      1.00000
   1601       4.5040      0.00000
   1602       4.8510      0.00000
   1603       4.8612      0.00000
   1604       4.9186      0.00000
   1605       4.9186      0.00000
   1606       4.9448      0.00000
   1607       4.9681      0.00000
   1608       4.9723      0.00000
   1609       5.2842      0.00000
   1610       5.2897      0.00000
   1611       5.3293      0.00000
   1612       5.5697      0.00000
   1613       5.5912      0.00000
   1614       5.6138      0.00000
   1615       5.6191      0.00000
   1616       5.7652      0.00000
   1617       5.8002      0.00000
   1618       5.8321      0.00000
   1619       5.8546      0.00000
   1620       5.8716      0.00000
   1621       5.8743      0.00000
   1622       5.9020      0.00000
   1623       5.9229      0.00000
   1624       5.9507      0.00000
   1625       6.0299      0.00000
   1626       6.0316      0.00000
   1627       6.0521      0.00000
   1628       6.0718      0.00000
   1629       6.1571      0.00000
   1630       6.2638      0.00000
   1631       6.3048      0.00000
   1632       6.3198      0.00000
   1633       6.3513      0.00000
   1634       6.3630      0.00000
   1635       6.3736      0.00000
   1636       6.3758      0.00000
   1637       6.4049      0.00000
   1638       6.4257      0.00000
   1639       6.4436      0.00000
   1640       6.4552      0.00000
   1641       6.5390      0.00000
   1642       6.5453      0.00000
   1643       6.5925      0.00000
   1644       6.6406      0.00000
   1645       6.6556      0.00000
   1646       6.6627      0.00000
   1647       6.6719      0.00000
   1648       6.6856      0.00000
   1649       6.6871      0.00000
   1650       6.7109      0.00000
   1651       6.7112      0.00000
   1652       6.7415      0.00000
   1653       6.8209      0.00000
   1654       6.8257      0.00000
   1655       6.8322      0.00000
   1656       6.8458      0.00000
   1657       6.8503      0.00000
   1658       6.8624      0.00000
   1659       6.8726      0.00000
   1660       6.8791      0.00000
   1661       6.8822      0.00000
   1662       6.8960      0.00000
   1663       6.9017      0.00000
   1664       6.9240      0.00000
   1665       6.9366      0.00000
   1666       6.9456      0.00000
   1667       6.9484      0.00000
   1668       6.9573      0.00000
   1669       6.9694      0.00000
   1670       6.9734      0.00000
   1671       6.9779      0.00000
   1672       6.9799      0.00000
   1673       6.9913      0.00000
   1674       6.9954      0.00000
   1675       7.0182      0.00000
   1676       7.0526      0.00000
   1677       7.0844      0.00000
   1678       7.0886      0.00000
   1679       7.1295      0.00000
   1680       7.1302      0.00000
   1681       7.1373      0.00000
   1682       7.1477      0.00000
   1683       7.1565      0.00000
   1684       7.1608      0.00000
   1685       7.1657      0.00000
   1686       7.1680      0.00000
   1687       7.1733      0.00000
   1688       7.1904      0.00000
   1689       7.1912      0.00000
   1690       7.2036      0.00000
   1691       7.2062      0.00000
   1692       7.2167      0.00000
   1693       7.2208      0.00000
   1694       7.2234      0.00000
   1695       7.2284      0.00000
   1696       7.2386      0.00000
   1697       7.2416      0.00000
   1698       7.2474      0.00000
   1699       7.2507      0.00000
   1700       7.2560      0.00000
   1701       7.2609      0.00000
   1702       7.2662      0.00000
   1703       7.2703      0.00000
   1704       7.2793      0.00000
   1705       7.2822      0.00000
   1706       7.2940      0.00000
   1707       7.4112      0.00000
   1708       7.4162      0.00000
   1709       7.4398      0.00000
   1710       7.4527      0.00000
   1711       7.4694      0.00000
   1712       7.4880      0.00000
   1713       7.4946      0.00000
   1714       7.4955      0.00000
   1715       7.5017      0.00000
   1716       7.5065      0.00000
   1717       7.5189      0.00000
   1718       7.5279      0.00000
   1719       7.5307      0.00000
   1720       7.5376      0.00000
   1721       7.5428      0.00000
   1722       7.5457      0.00000
   1723       7.5592      0.00000
   1724       7.5793      0.00000
   1725       7.5846      0.00000
   1726       7.5928      0.00000
   1727       7.6025      0.00000
   1728       7.6032      0.00000
   1729       7.6208      0.00000
   1730       7.6227      0.00000
   1731       7.6299      0.00000
   1732       7.6421      0.00000
   1733       7.6438      0.00000
   1734       7.6482      0.00000
   1735       7.6639      0.00000
   1736       7.6660      0.00000
   1737       7.6710      0.00000
   1738       7.6783      0.00000
   1739       7.6852      0.00000
   1740       7.6924      0.00000
   1741       7.7020      0.00000
   1742       7.7075      0.00000
   1743       7.7188      0.00000
   1744       7.7220      0.00000
   1745       7.7282      0.00000
   1746       7.7348      0.00000
   1747       7.7365      0.00000
   1748       7.7511      0.00000
   1749       7.7711      0.00000
   1750       7.7913      0.00000
   1751       7.7934      0.00000
   1752       7.8069      0.00000
   1753       7.8143      0.00000
   1754       7.8827      0.00000
   1755       7.9306      0.00000
   1756       7.9330      0.00000
   1757       7.9631      0.00000
   1758       7.9734      0.00000
   1759       7.9834      0.00000
   1760       7.9868      0.00000
   1761       8.0052      0.00000
   1762       8.0120      0.00000
   1763       8.0183      0.00000
   1764       8.0314      0.00000
   1765       8.0436      0.00000
   1766       8.0547      0.00000
   1767       8.0602      0.00000
   1768       8.0733      0.00000
   1769       8.0824      0.00000
   1770       8.0964      0.00000
   1771       8.1001      0.00000
   1772       8.1085      0.00000
   1773       8.1120      0.00000
   1774       8.1232      0.00000
   1775       8.1338      0.00000
   1776       8.1432      0.00000
   1777       8.1463      0.00000
   1778       8.1554      0.00000
   1779       8.1597      0.00000
   1780       8.1653      0.00000
   1781       8.1725      0.00000
   1782       8.1804      0.00000
   1783       8.1917      0.00000
   1784       8.1972      0.00000
   1785       8.2023      0.00000
   1786       8.2049      0.00000
   1787       8.2136      0.00000
   1788       8.2241      0.00000
   1789       8.2280      0.00000
   1790       8.2341      0.00000
   1791       8.2452      0.00000
   1792       8.2521      0.00000
   1793       8.2568      0.00000
   1794       8.2688      0.00000
   1795       8.2768      0.00000
   1796       8.2845      0.00000
   1797       8.2951      0.00000
   1798       8.3003      0.00000
   1799       8.3036      0.00000
   1800       8.3126      0.00000
   1801       8.3213      0.00000
   1802       8.3278      0.00000
   1803       8.3362      0.00000
   1804       8.3431      0.00000
   1805       8.3532      0.00000
   1806       8.3642      0.00000
   1807       8.3705      0.00000
   1808       8.3791      0.00000
   1809       8.3905      0.00000
   1810       8.3993      0.00000
   1811       8.4014      0.00000
   1812       8.4133      0.00000
   1813       8.4255      0.00000
   1814       8.4378      0.00000
   1815       8.4483      0.00000
   1816       8.4643      0.00000
   1817       8.4783      0.00000
   1818       8.4867      0.00000
   1819       8.4916      0.00000
   1820       8.5057      0.00000
   1821       8.5184      0.00000
   1822       8.5311      0.00000
   1823       8.5435      0.00000
   1824       8.5530      0.00000
   1825       8.5674      0.00000
   1826       8.5788      0.00000
   1827       8.6010      0.00000
   1828       8.6037      0.00000
   1829       8.6164      0.00000
   1830       8.6213      0.00000
   1831       8.6270      0.00000
   1832       8.6411      0.00000
   1833       8.6525      0.00000
   1834       8.6615      0.00000
   1835       8.6703      0.00000
   1836       8.6804      0.00000
   1837       8.6902      0.00000
   1838       8.6948      0.00000
   1839       8.7039      0.00000
   1840       8.7151      0.00000
   1841       8.7215      0.00000
   1842       8.7322      0.00000
   1843       8.7384      0.00000
   1844       8.7472      0.00000
   1845       8.7688      0.00000
   1846       8.7804      0.00000
   1847       8.7839      0.00000
   1848       8.7904      0.00000
   1849       8.8025      0.00000
   1850       8.8209      0.00000
   1851       8.8279      0.00000
   1852       8.8401      0.00000
   1853       8.8439      0.00000
   1854       8.8582      0.00000
   1855       8.8685      0.00000
   1856       8.8730      0.00000
   1857       8.8894      0.00000
   1858       8.8971      0.00000
   1859       8.9094      0.00000
   1860       8.9240      0.00000
   1861       8.9332      0.00000
   1862       8.9468      0.00000
   1863       8.9545      0.00000
   1864       8.9651      0.00000
   1865       8.9709      0.00000
   1866       8.9846      0.00000
   1867       8.9921      0.00000
   1868       8.9957      0.00000
   1869       9.0124      0.00000
   1870       9.0250      0.00000
   1871       9.0369      0.00000
   1872       9.0399      0.00000
   1873       9.0558      0.00000
   1874       9.0691      0.00000
   1875       9.0768      0.00000
   1876       9.0858      0.00000
   1877       9.0978      0.00000
   1878       9.1095      0.00000
   1879       9.1202      0.00000
   1880       9.1322      0.00000
   1881       9.1387      0.00000
   1882       9.1575      0.00000
   1883       9.1642      0.00000
   1884       9.1753      0.00000
   1885       9.1889      0.00000
   1886       9.1993      0.00000
   1887       9.2094      0.00000
   1888       9.2244      0.00000
   1889       9.2352      0.00000
   1890       9.2646      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9417      1.00000
      2     -54.9402      1.00000
      3     -49.7778      1.00000
      4     -49.7749      1.00000
      5     -49.7651      1.00000
      6     -49.7629      1.00000
      7     -49.7594      1.00000
      8     -49.7540      1.00000
      9     -49.7160      1.00000
     10     -49.7131      1.00000
     11     -49.7127      1.00000
     12     -49.7091      1.00000
     13     -49.7060      1.00000
     14     -49.7033      1.00000
     15     -49.6921      1.00000
     16     -49.6919      1.00000
     17     -49.6889      1.00000
     18     -49.6809      1.00000
     19     -49.6788      1.00000
     20     -49.6748      1.00000
     21     -49.6715      1.00000
     22     -49.6675      1.00000
     23     -49.6573      1.00000
     24     -49.6570      1.00000
     25     -49.6478      1.00000
     26     -49.6474      1.00000
     27     -49.6467      1.00000
     28     -49.6378      1.00000
     29     -49.6359      1.00000
     30     -49.6349      1.00000
     31     -49.6284      1.00000
     32     -49.6283      1.00000
     33     -49.6283      1.00000
     34     -49.6281      1.00000
     35     -49.6271      1.00000
     36     -49.6267      1.00000
     37     -49.6248      1.00000
     38     -49.6243      1.00000
     39     -49.6238      1.00000
     40     -49.6231      1.00000
     41     -49.6212      1.00000
     42     -49.6198      1.00000
     43     -49.6168      1.00000
     44     -49.6165      1.00000
     45     -49.6165      1.00000
     46     -49.6164      1.00000
     47     -49.6162      1.00000
     48     -49.6158      1.00000
     49     -49.6121      1.00000
     50     -49.6119      1.00000
     51     -49.6084      1.00000
     52     -49.6077      1.00000
     53     -49.6034      1.00000
     54     -49.6032      1.00000
     55     -49.6030      1.00000
     56     -49.6010      1.00000
     57     -49.6009      1.00000
     58     -49.6006      1.00000
     59     -49.5999      1.00000
     60     -49.5995      1.00000
     61     -49.5992      1.00000
     62     -49.5985      1.00000
     63     -49.5977      1.00000
     64     -49.5976      1.00000
     65     -49.5970      1.00000
     66     -49.5959      1.00000
     67     -49.5958      1.00000
     68     -49.5958      1.00000
     69     -49.5944      1.00000
     70     -49.5940      1.00000
     71     -49.5937      1.00000
     72     -49.5929      1.00000
     73     -49.5864      1.00000
     74     -49.5857      1.00000
     75     -49.5856      1.00000
     76     -49.5848      1.00000
     77     -49.5842      1.00000
     78     -49.5842      1.00000
     79     -49.5835      1.00000
     80     -49.5831      1.00000
     81     -49.5828      1.00000
     82     -49.5827      1.00000
     83     -49.5814      1.00000
     84     -49.5803      1.00000
     85     -49.5799      1.00000
     86     -49.5793      1.00000
     87     -49.5790      1.00000
     88     -49.5784      1.00000
     89     -49.5784      1.00000
     90     -49.5780      1.00000
     91     -49.5773      1.00000
     92     -49.5772      1.00000
     93     -49.5768      1.00000
     94     -49.5767      1.00000
     95     -49.5751      1.00000
     96     -49.5747      1.00000
     97     -49.5746      1.00000
     98     -49.5739      1.00000
     99     -49.5704      1.00000
    100     -49.5702      1.00000
    101     -49.5699      1.00000
    102     -49.5691      1.00000
    103     -49.5690      1.00000
    104     -49.5689      1.00000
    105     -49.5685      1.00000
    106     -49.5685      1.00000
    107     -49.5681      1.00000
    108     -49.5663      1.00000
    109     -49.5657      1.00000
    110     -49.5649      1.00000
    111     -49.5646      1.00000
    112     -49.5634      1.00000
    113     -49.5633      1.00000
    114     -49.5632      1.00000
    115     -49.5621      1.00000
    116     -49.5617      1.00000
    117     -49.5608      1.00000
    118     -49.5605      1.00000
    119     -49.5583      1.00000
    120     -49.5564      1.00000
    121     -49.5556      1.00000
    122     -49.5549      1.00000
    123     -49.5534      1.00000
    124     -49.5528      1.00000
    125     -49.5525      1.00000
    126     -49.5522      1.00000
    127     -49.5511      1.00000
    128     -49.5505      1.00000
    129     -49.5498      1.00000
    130     -49.5496      1.00000
    131     -49.5486      1.00000
    132     -49.5485      1.00000
    133     -49.5473      1.00000
    134     -49.5470      1.00000
    135     -49.5466      1.00000
    136     -49.5463      1.00000
    137     -49.5458      1.00000
    138     -49.5456      1.00000
    139     -49.5444      1.00000
    140     -49.5428      1.00000
    141     -49.5425      1.00000
    142     -49.5425      1.00000
    143     -49.5424      1.00000
    144     -49.5406      1.00000
    145     -49.5396      1.00000
    146     -49.5395      1.00000
    147     -49.5394      1.00000
    148     -49.5377      1.00000
    149     -49.5376      1.00000
    150     -49.5376      1.00000
    151     -49.5375      1.00000
    152     -49.5373      1.00000
    153     -49.5356      1.00000
    154     -49.5351      1.00000
    155     -49.5328      1.00000
    156     -49.5317      1.00000
    157     -49.5316      1.00000
    158     -49.5303      1.00000
    159     -49.5302      1.00000
    160     -49.5302      1.00000
    161     -49.5292      1.00000
    162     -49.5288      1.00000
    163     -49.5286      1.00000
    164     -49.5272      1.00000
    165     -49.5268      1.00000
    166     -49.5266      1.00000
    167     -49.5265      1.00000
    168     -49.5250      1.00000
    169     -49.5245      1.00000
    170     -49.5245      1.00000
    171     -49.5227      1.00000
    172     -49.5208      1.00000
    173     -49.5205      1.00000
    174     -49.5197      1.00000
    175     -49.5195      1.00000
    176     -49.5180      1.00000
    177     -49.5154      1.00000
    178     -49.5152      1.00000
    179     -49.5127      1.00000
    180     -49.5116      1.00000
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   1598       4.9568      0.00000
   1599       4.9702      0.00000
   1600       4.9711      0.00000
   1601       5.0125      0.00000
   1602       5.1954      0.00000
   1603       5.2194      0.00000
   1604       5.2288      0.00000
   1605       5.2406      0.00000
   1606       5.2788      0.00000
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   1611       5.6274      0.00000
   1612       5.8703      0.00000
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   1617       6.0080      0.00000
   1618       6.0172      0.00000
   1619       6.0878      0.00000
   1620       6.1079      0.00000
   1621       6.1276      0.00000
   1622       6.1328      0.00000
   1623       6.1621      0.00000
   1624       6.1893      0.00000
   1625       6.2532      0.00000
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   1627       6.3382      0.00000
   1628       6.3416      0.00000
   1629       6.3836      0.00000
   1630       6.5515      0.00000
   1631       6.5715      0.00000
   1632       6.5794      0.00000
   1633       6.5843      0.00000
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   1662       7.0488      0.00000
   1663       7.0545      0.00000
   1664       7.0559      0.00000
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   1711       7.6413      0.00000
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   1713       7.6666      0.00000
   1714       7.6754      0.00000
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   1740       7.8592      0.00000
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   1823       8.7006      0.00000
   1824       8.7107      0.00000
   1825       8.7215      0.00000
   1826       8.7259      0.00000
   1827       8.7365      0.00000
   1828       8.7477      0.00000
   1829       8.7650      0.00000
   1830       8.7694      0.00000
   1831       8.7859      0.00000
   1832       8.7990      0.00000
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   1845       8.9274      0.00000
   1846       8.9454      0.00000
   1847       8.9594      0.00000
   1848       8.9630      0.00000
   1849       8.9774      0.00000
   1850       8.9801      0.00000
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   1852       9.0005      0.00000
   1853       9.0098      0.00000
   1854       9.0158      0.00000
   1855       9.0276      0.00000
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   1857       9.0448      0.00000
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   1859       9.0628      0.00000
   1860       9.0761      0.00000
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   1889       9.3721      0.00000
   1890       9.3824      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9417      1.00000
      2     -54.9402      1.00000
      3     -49.7778      1.00000
      4     -49.7749      1.00000
      5     -49.7651      1.00000
      6     -49.7629      1.00000
      7     -49.7594      1.00000
      8     -49.7540      1.00000
      9     -49.7160      1.00000
     10     -49.7131      1.00000
     11     -49.7127      1.00000
     12     -49.7091      1.00000
     13     -49.7060      1.00000
     14     -49.7033      1.00000
     15     -49.6921      1.00000
     16     -49.6919      1.00000
     17     -49.6889      1.00000
     18     -49.6809      1.00000
     19     -49.6788      1.00000
     20     -49.6748      1.00000
     21     -49.6715      1.00000
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   1597       4.9531      0.00000
   1598       4.9581      0.00000
   1599       4.9649      0.00000
   1600       4.9661      0.00000
   1601       4.9812      0.00000
   1602       5.2013      0.00000
   1603       5.2128      0.00000
   1604       5.2311      0.00000
   1605       5.2420      0.00000
   1606       5.2862      0.00000
   1607       5.2979      0.00000
   1608       5.3153      0.00000
   1609       5.5856      0.00000
   1610       5.6070      0.00000
   1611       5.6344      0.00000
   1612       5.8518      0.00000
   1613       5.8583      0.00000
   1614       5.8759      0.00000
   1615       5.8901      0.00000
   1616       5.9911      0.00000
   1617       6.0343      0.00000
   1618       6.0782      0.00000
   1619       6.1081      0.00000
   1620       6.1097      0.00000
   1621       6.1267      0.00000
   1622       6.1537      0.00000
   1623       6.1852      0.00000
   1624       6.2288      0.00000
   1625       6.2618      0.00000
   1626       6.3180      0.00000
   1627       6.3254      0.00000
   1628       6.3379      0.00000
   1629       6.3745      0.00000
   1630       6.5209      0.00000
   1631       6.5400      0.00000
   1632       6.5737      0.00000
   1633       6.5838      0.00000
   1634       6.5866      0.00000
   1635       6.6013      0.00000
   1636       6.6071      0.00000
   1637       6.6273      0.00000
   1638       6.6418      0.00000
   1639       6.6425      0.00000
   1640       6.6788      0.00000
   1641       6.7237      0.00000
   1642       6.7618      0.00000
   1643       6.7801      0.00000
   1644       6.8162      0.00000
   1645       6.8196      0.00000
   1646       6.8317      0.00000
   1647       6.8421      0.00000
   1648       6.8525      0.00000
   1649       6.8708      0.00000
   1650       6.8795      0.00000
   1651       6.8926      0.00000
   1652       6.9331      0.00000
   1653       6.9456      0.00000
   1654       6.9685      0.00000
   1655       6.9747      0.00000
   1656       6.9973      0.00000
   1657       6.9980      0.00000
   1658       7.0077      0.00000
   1659       7.0181      0.00000
   1660       7.0336      0.00000
   1661       7.0341      0.00000
   1662       7.0433      0.00000
   1663       7.0579      0.00000
   1664       7.0649      0.00000
   1665       7.0711      0.00000
   1666       7.0725      0.00000
   1667       7.0842      0.00000
   1668       7.0863      0.00000
   1669       7.0911      0.00000
   1670       7.1067      0.00000
   1671       7.1133      0.00000
   1672       7.1216      0.00000
   1673       7.1265      0.00000
   1674       7.1328      0.00000
   1675       7.2193      0.00000
   1676       7.2409      0.00000
   1677       7.2534      0.00000
   1678       7.2539      0.00000
   1679       7.2657      0.00000
   1680       7.2762      0.00000
   1681       7.2805      0.00000
   1682       7.2868      0.00000
   1683       7.2874      0.00000
   1684       7.2948      0.00000
   1685       7.3020      0.00000
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   1688       7.3171      0.00000
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   1691       7.3430      0.00000
   1692       7.3464      0.00000
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   1694       7.3707      0.00000
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   1696       7.3812      0.00000
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   1699       7.3921      0.00000
   1700       7.3955      0.00000
   1701       7.4079      0.00000
   1702       7.4118      0.00000
   1703       7.4129      0.00000
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   1705       7.4379      0.00000
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   1708       7.6137      0.00000
   1709       7.6246      0.00000
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   1711       7.6454      0.00000
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   1713       7.6731      0.00000
   1714       7.6767      0.00000
   1715       7.6904      0.00000
   1716       7.6926      0.00000
   1717       7.6976      0.00000
   1718       7.7074      0.00000
   1719       7.7100      0.00000
   1720       7.7230      0.00000
   1721       7.7264      0.00000
   1722       7.7312      0.00000
   1723       7.7455      0.00000
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   1726       7.7781      0.00000
   1727       7.7830      0.00000
   1728       7.7906      0.00000
   1729       7.7956      0.00000
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   1731       7.8091      0.00000
   1732       7.8137      0.00000
   1733       7.8239      0.00000
   1734       7.8262      0.00000
   1735       7.8310      0.00000
   1736       7.8367      0.00000
   1737       7.8376      0.00000
   1738       7.8500      0.00000
   1739       7.8524      0.00000
   1740       7.8647      0.00000
   1741       7.8711      0.00000
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   1744       7.8896      0.00000
   1745       7.8966      0.00000
   1746       7.9039      0.00000
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   1749       7.9248      0.00000
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   1753       7.9806      0.00000
   1754       8.0068      0.00000
   1755       8.0894      0.00000
   1756       8.1068      0.00000
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   1758       8.1538      0.00000
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   1762       8.2081      0.00000
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   1770       8.2711      0.00000
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   1773       8.3100      0.00000
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   1796       8.4828      0.00000
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   1799       8.5022      0.00000
   1800       8.5088      0.00000
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   1824       8.7255      0.00000
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   1827       8.7539      0.00000
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   1831       8.7906      0.00000
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 k-point     4 :      -0.2500   -0.2500    0.2500
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     21     -49.6715      1.00000
     22     -49.6675      1.00000
     23     -49.6573      1.00000
     24     -49.6570      1.00000
     25     -49.6478      1.00000
     26     -49.6474      1.00000
     27     -49.6467      1.00000
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     30     -49.6349      1.00000
     31     -49.6284      1.00000
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   1437       3.8158      0.00000
   1438       3.8202      0.00000
   1439       3.8290      0.00000
   1440       3.8378      0.00000
   1441       3.8448      0.00000
   1442       3.8524      0.00000
   1443       3.8576      0.00000
   1444       3.8580      0.00000
   1445       3.8692      0.00000
   1446       3.8772      0.00000
   1447       3.8859      0.00000
   1448       3.8973      0.00000
   1449       3.9028      0.00000
   1450       3.9060      0.00000
   1451       3.9140      0.00000
   1452       3.9392      0.00000
   1453       3.9625      0.00000
   1454       3.9730      0.00000
   1455       3.9867      0.00000
   1456       3.9874      0.00000
   1457       3.9923      0.00000
   1458       4.0001      0.00000
   1459       4.0030      0.00000
   1460       4.0069      0.00000
   1461       4.0096      0.00000
   1462       4.0165      0.00000
   1463       4.0238      0.00000
   1464       4.0286      0.00000
   1465       4.0337      0.00000
   1466       4.0400      0.00000
   1467       4.0514      0.00000
   1468       4.0580      0.00000
   1469       4.0718      0.00000
   1470       4.0779      0.00000
   1471       4.0832      0.00000
   1472       4.0840      0.00000
   1473       4.0920      0.00000
   1474       4.0926      0.00000
   1475       4.1021      0.00000
   1476       4.1050      0.00000
   1477       4.1121      0.00000
   1478       4.1140      0.00000
   1479       4.1200      0.00000
   1480       4.1221      0.00000
   1481       4.1265      0.00000
   1482       4.1274      0.00000
   1483       4.1304      0.00000
   1484       4.1371      0.00000
   1485       4.1382      0.00000
   1486       4.1414      0.00000
   1487       4.1429      0.00000
   1488       4.1466      0.00000
   1489       4.1518      0.00000
   1490       4.1556      0.00000
   1491       4.1559      0.00000
   1492       4.1575      0.00000
   1493       4.1619      0.00000
   1494       4.1665      0.00000
   1495       4.1676      0.00000
   1496       4.1716      0.00000
   1497       4.1744      0.00000
   1498       4.1765      0.00000
   1499       4.1777      0.00000
   1500       4.1809      0.00000
   1501       4.1895      0.00000
   1502       4.1926      0.00000
   1503       4.1969      0.00000
   1504       4.1981      0.00000
   1505       4.2013      0.00000
   1506       4.2116      0.00000
   1507       4.2130      0.00000
   1508       4.2187      0.00000
   1509       4.2193      0.00000
   1510       4.2224      0.00000
   1511       4.2293      0.00000
   1512       4.2319      0.00000
   1513       4.2393      0.00000
   1514       4.2448      0.00000
   1515       4.2481      0.00000
   1516       4.2530      0.00000
   1517       4.2559      0.00000
   1518       4.2635      0.00000
   1519       4.2653      0.00000
   1520       4.2725      0.00000
   1521       4.2737      0.00000
   1522       4.2837      0.00000
   1523       4.2915      0.00000
   1524       4.3039      0.00000
   1525       4.3059      0.00000
   1526       4.3161      0.00000
   1527       4.3243      0.00000
   1528       4.3273      0.00000
   1529       4.3295      0.00000
   1530       4.3376      0.00000
   1531       4.3474      0.00000
   1532       4.3575      0.00000
   1533       4.3586      0.00000
   1534       4.3694      0.00000
   1535       4.3801      0.00000
   1536       4.3894      0.00000
   1537       4.3919      0.00000
   1538       4.3994      0.00000
   1539       4.4025      0.00000
   1540       4.4055      0.00000
   1541       4.4079      0.00000
   1542       4.4160      0.00000
   1543       4.4166      0.00000
   1544       4.4187      0.00000
   1545       4.4207      0.00000
   1546       4.4281      0.00000
   1547       4.4367      0.00000
   1548       4.4380      0.00000
   1549       4.4383      0.00000
   1550       4.4478      0.00000
   1551       4.4490      0.00000
   1552       4.4673      0.00000
   1553       4.5172      0.00000
   1554       4.5294      0.00000
   1555       4.5347      0.00000
   1556       4.5457      0.00000
   1557       4.5461      0.00000
   1558       4.5555      0.00000
   1559       4.5684      0.00000
   1560       4.5723      0.00000
   1561       4.5733      0.00000
   1562       4.5833      0.00000
   1563       4.5955      0.00000
   1564       4.6002      0.00000
   1565       4.6142      0.00000
   1566       4.6154      0.00000
   1567       4.6217      0.00000
   1568       4.6381      0.00000
   1569       4.6457      0.00000
   1570       4.6561      0.00000
   1571       4.6672      0.00000
   1572       4.6695      0.00000
   1573       4.6864      0.00000
   1574       4.6954      0.00000
   1575       4.6962      0.00000
   1576       4.7032      0.00000
   1577       4.7267      0.00000
   1578       4.7267      0.00000
   1579       4.7283      0.00000
   1580       4.7408      0.00000
   1581       4.7451      0.00000
   1582       4.7487      0.00000
   1583       4.7513      0.00000
   1584       4.7699      0.00000
   1585       4.8269      0.00000
   1586       4.8286      0.00000
   1587       4.8520      0.00000
   1588       4.8607      0.00000
   1589       4.8694      0.00000
   1590       4.8889      0.00000
   1591       4.8890      0.00000
   1592       4.8893      0.00000
   1593       4.9059      0.00000
   1594       4.9405      0.00000
   1595       4.9460      0.00000
   1596       4.9543      0.00000
   1597       4.9543      0.00000
   1598       4.9588      0.00000
   1599       4.9666      0.00000
   1600       4.9697      0.00000
   1601       5.0151      0.00000
   1602       5.1986      0.00000
   1603       5.2187      0.00000
   1604       5.2282      0.00000
   1605       5.2418      0.00000
   1606       5.2877      0.00000
   1607       5.2937      0.00000
   1608       5.3200      0.00000
   1609       5.5931      0.00000
   1610       5.5980      0.00000
   1611       5.6404      0.00000
   1612       5.8391      0.00000
   1613       5.8550      0.00000
   1614       5.8818      0.00000
   1615       5.8869      0.00000
   1616       5.9956      0.00000
   1617       6.0313      0.00000
   1618       6.0675      0.00000
   1619       6.1058      0.00000
   1620       6.1170      0.00000
   1621       6.1319      0.00000
   1622       6.1443      0.00000
   1623       6.1764      0.00000
   1624       6.2355      0.00000
   1625       6.2564      0.00000
   1626       6.3300      0.00000
   1627       6.3337      0.00000
   1628       6.3421      0.00000
   1629       6.3810      0.00000
   1630       6.5135      0.00000
   1631       6.5375      0.00000
   1632       6.5787      0.00000
   1633       6.5795      0.00000
   1634       6.5924      0.00000
   1635       6.5944      0.00000
   1636       6.6002      0.00000
   1637       6.6137      0.00000
   1638       6.6362      0.00000
   1639       6.6415      0.00000
   1640       6.6776      0.00000
   1641       6.7385      0.00000
   1642       6.7459      0.00000
   1643       6.7894      0.00000
   1644       6.8149      0.00000
   1645       6.8194      0.00000
   1646       6.8286      0.00000
   1647       6.8470      0.00000
   1648       6.8596      0.00000
   1649       6.8665      0.00000
   1650       6.8800      0.00000
   1651       6.8989      0.00000
   1652       6.9263      0.00000
   1653       6.9635      0.00000
   1654       6.9743      0.00000
   1655       6.9761      0.00000
   1656       6.9872      0.00000
   1657       7.0026      0.00000
   1658       7.0078      0.00000
   1659       7.0153      0.00000
   1660       7.0240      0.00000
   1661       7.0386      0.00000
   1662       7.0389      0.00000
   1663       7.0500      0.00000
   1664       7.0539      0.00000
   1665       7.0720      0.00000
   1666       7.0737      0.00000
   1667       7.0826      0.00000
   1668       7.0929      0.00000
   1669       7.1010      0.00000
   1670       7.1030      0.00000
   1671       7.1079      0.00000
   1672       7.1205      0.00000
   1673       7.1265      0.00000
   1674       7.1315      0.00000
   1675       7.2241      0.00000
   1676       7.2374      0.00000
   1677       7.2519      0.00000
   1678       7.2521      0.00000
   1679       7.2653      0.00000
   1680       7.2767      0.00000
   1681       7.2775      0.00000
   1682       7.2807      0.00000
   1683       7.2867      0.00000
   1684       7.2925      0.00000
   1685       7.3012      0.00000
   1686       7.3061      0.00000
   1687       7.3129      0.00000
   1688       7.3248      0.00000
   1689       7.3254      0.00000
   1690       7.3336      0.00000
   1691       7.3419      0.00000
   1692       7.3572      0.00000
   1693       7.3593      0.00000
   1694       7.3727      0.00000
   1695       7.3741      0.00000
   1696       7.3803      0.00000
   1697       7.3851      0.00000
   1698       7.3877      0.00000
   1699       7.3941      0.00000
   1700       7.3970      0.00000
   1701       7.4062      0.00000
   1702       7.4100      0.00000
   1703       7.4127      0.00000
   1704       7.4228      0.00000
   1705       7.4381      0.00000
   1706       7.4408      0.00000
   1707       7.6009      0.00000
   1708       7.6032      0.00000
   1709       7.6212      0.00000
   1710       7.6350      0.00000
   1711       7.6460      0.00000
   1712       7.6623      0.00000
   1713       7.6725      0.00000
   1714       7.6823      0.00000
   1715       7.6879      0.00000
   1716       7.6932      0.00000
   1717       7.7014      0.00000
   1718       7.7072      0.00000
   1719       7.7149      0.00000
   1720       7.7171      0.00000
   1721       7.7301      0.00000
   1722       7.7350      0.00000
   1723       7.7451      0.00000
   1724       7.7675      0.00000
   1725       7.7720      0.00000
   1726       7.7762      0.00000
   1727       7.7920      0.00000
   1728       7.7966      0.00000
   1729       7.8013      0.00000
   1730       7.8062      0.00000
   1731       7.8076      0.00000
   1732       7.8112      0.00000
   1733       7.8153      0.00000
   1734       7.8236      0.00000
   1735       7.8313      0.00000
   1736       7.8369      0.00000
   1737       7.8407      0.00000
   1738       7.8504      0.00000
   1739       7.8541      0.00000
   1740       7.8654      0.00000
   1741       7.8683      0.00000
   1742       7.8694      0.00000
   1743       7.8844      0.00000
   1744       7.8906      0.00000
   1745       7.8944      0.00000
   1746       7.9030      0.00000
   1747       7.9076      0.00000
   1748       7.9164      0.00000
   1749       7.9217      0.00000
   1750       7.9417      0.00000
   1751       7.9495      0.00000
   1752       7.9576      0.00000
   1753       7.9856      0.00000
   1754       8.0141      0.00000
   1755       8.0807      0.00000
   1756       8.1212      0.00000
   1757       8.1421      0.00000
   1758       8.1491      0.00000
   1759       8.1635      0.00000
   1760       8.1687      0.00000
   1761       8.1845      0.00000
   1762       8.2003      0.00000
   1763       8.2118      0.00000
   1764       8.2165      0.00000
   1765       8.2303      0.00000
   1766       8.2439      0.00000
   1767       8.2520      0.00000
   1768       8.2656      0.00000
   1769       8.2707      0.00000
   1770       8.2754      0.00000
   1771       8.2849      0.00000
   1772       8.2945      0.00000
   1773       8.3038      0.00000
   1774       8.3134      0.00000
   1775       8.3207      0.00000
   1776       8.3280      0.00000
   1777       8.3427      0.00000
   1778       8.3478      0.00000
   1779       8.3552      0.00000
   1780       8.3596      0.00000
   1781       8.3662      0.00000
   1782       8.3804      0.00000
   1783       8.3907      0.00000
   1784       8.3967      0.00000
   1785       8.4016      0.00000
   1786       8.4082      0.00000
   1787       8.4173      0.00000
   1788       8.4204      0.00000
   1789       8.4284      0.00000
   1790       8.4352      0.00000
   1791       8.4445      0.00000
   1792       8.4481      0.00000
   1793       8.4539      0.00000
   1794       8.4609      0.00000
   1795       8.4680      0.00000
   1796       8.4695      0.00000
   1797       8.4811      0.00000
   1798       8.4862      0.00000
   1799       8.4960      0.00000
   1800       8.5021      0.00000
   1801       8.5085      0.00000
   1802       8.5124      0.00000
   1803       8.5160      0.00000
   1804       8.5302      0.00000
   1805       8.5427      0.00000
   1806       8.5495      0.00000
   1807       8.5587      0.00000
   1808       8.5687      0.00000
   1809       8.5772      0.00000
   1810       8.5865      0.00000
   1811       8.5901      0.00000
   1812       8.6024      0.00000
   1813       8.6176      0.00000
   1814       8.6217      0.00000
   1815       8.6337      0.00000
   1816       8.6430      0.00000
   1817       8.6553      0.00000
   1818       8.6640      0.00000
   1819       8.6764      0.00000
   1820       8.6856      0.00000
   1821       8.6938      0.00000
   1822       8.7064      0.00000
   1823       8.7164      0.00000
   1824       8.7239      0.00000
   1825       8.7393      0.00000
   1826       8.7428      0.00000
   1827       8.7486      0.00000
   1828       8.7572      0.00000
   1829       8.7672      0.00000
   1830       8.7795      0.00000
   1831       8.7859      0.00000
   1832       8.7966      0.00000
   1833       8.8134      0.00000
   1834       8.8193      0.00000
   1835       8.8385      0.00000
   1836       8.8557      0.00000
   1837       8.8609      0.00000
   1838       8.8730      0.00000
   1839       8.8776      0.00000
   1840       8.8882      0.00000
   1841       8.8936      0.00000
   1842       8.9067      0.00000
   1843       8.9121      0.00000
   1844       8.9240      0.00000
   1845       8.9295      0.00000
   1846       8.9369      0.00000
   1847       8.9481      0.00000
   1848       8.9647      0.00000
   1849       8.9735      0.00000
   1850       8.9853      0.00000
   1851       8.9920      0.00000
   1852       9.0056      0.00000
   1853       9.0092      0.00000
   1854       9.0276      0.00000
   1855       9.0294      0.00000
   1856       9.0460      0.00000
   1857       9.0517      0.00000
   1858       9.0581      0.00000
   1859       9.0621      0.00000
   1860       9.0790      0.00000
   1861       9.0905      0.00000
   1862       9.0979      0.00000
   1863       9.1068      0.00000
   1864       9.1123      0.00000
   1865       9.1203      0.00000
   1866       9.1341      0.00000
   1867       9.1407      0.00000
   1868       9.1460      0.00000
   1869       9.1550      0.00000
   1870       9.1604      0.00000
   1871       9.1704      0.00000
   1872       9.1809      0.00000
   1873       9.1892      0.00000
   1874       9.1933      0.00000
   1875       9.2055      0.00000
   1876       9.2151      0.00000
   1877       9.2318      0.00000
   1878       9.2388      0.00000
   1879       9.2463      0.00000
   1880       9.2658      0.00000
   1881       9.2694      0.00000
   1882       9.2824      0.00000
   1883       9.2908      0.00000
   1884       9.3056      0.00000
   1885       9.3161      0.00000
   1886       9.3289      0.00000
   1887       9.3411      0.00000
   1888       9.3581      0.00000
   1889       9.3663      0.00000
   1890       9.3851      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.771   0.013   0.011   6.329  -0.005  -0.004   0.001  -0.002
  0.013 -49.771   0.012  -0.005   6.329  -0.005  -0.007   0.018
  0.011   0.012 -49.772  -0.004  -0.005   6.329  -0.007   0.017
  6.329  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.329  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.329   0.001   0.001   4.601   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.556
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.766   0.013   0.010   6.327  -0.005  -0.004   0.001  -0.002
  0.013 -49.765   0.011  -0.005   6.327  -0.005  -0.008   0.020
  0.010   0.011 -49.766  -0.004  -0.005   6.327  -0.007   0.018
  6.327  -0.005  -0.004   4.605   0.001   0.001  -0.000   0.000
 -0.005   6.327  -0.005   0.001   4.605   0.001   0.000  -0.000
 -0.004  -0.005   6.327   0.001   0.001   4.605   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.952  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.009   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.061   0.008   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.009   0.008   0.803   0.012   0.010   0.014   0.002   0.012   0.002
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.002   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.002   0.000  -0.001   0.000  -0.001  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.056   6.281
    2        0.138   6.089   0.056   6.283
    3        0.137   6.088   0.055   6.281
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.056   6.284
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.057   6.284
    9        2.032   5.860   0.258   8.150
   10        2.032   5.860   0.260   8.152
   11        2.032   5.860   0.258   8.150
   12        2.032   5.860   0.260   8.152
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.152
   17        2.033   5.863   0.271   8.167
   18        2.033   5.862   0.269   8.165
   19        2.033   5.863   0.271   8.167
   20        2.033   5.862   0.269   8.165
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.264   8.158
   26        2.033   5.862   0.266   8.161
   27        2.033   5.861   0.264   8.158
   28        2.033   5.862   0.266   8.161
   29        2.033   5.862   0.268   8.163
   30        2.033   5.862   0.267   8.163
   31        2.033   5.862   0.268   8.164
   32        2.033   5.862   0.267   8.162
   33        2.034   5.866   0.277   8.178
   34        2.035   5.867   0.278   8.180
   35        2.034   5.867   0.277   8.178
   36        2.035   5.866   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.035   5.867   0.280   8.182
   39        2.036   5.867   0.280   8.182
   40        2.035   5.867   0.280   8.182
   41        2.038   5.868   0.297   8.203
   42        2.038   5.868   0.296   8.202
   43        2.038   5.868   0.297   8.203
   44        2.038   5.868   0.296   8.202
   45        2.037   5.868   0.297   8.202
   46        2.037   5.868   0.295   8.200
   47        2.037   5.868   0.297   8.203
   48        2.037   5.868   0.295   8.200
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.036   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.036   5.867   0.289   8.193
   57        2.036   5.867   0.287   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.287   8.191
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.293   8.198
   62        2.036   5.867   0.287   8.191
   63        2.037   5.868   0.293   8.198
   64        2.036   5.867   0.288   8.191
   65        0.328   6.402   5.796  12.526
   66        0.328   6.401   5.798  12.526
   67        0.328   6.402   5.796  12.526
   68        0.328   6.401   5.798  12.527
   69        0.328   6.401   5.795  12.524
   70        0.323   6.393   5.815  12.531
   71        0.328   6.401   5.795  12.524
   72        0.323   6.393   5.814  12.530
   73        0.328   6.403   5.794  12.526
   74        0.324   6.396   5.810  12.530
   75        0.328   6.403   5.794  12.526
   76        0.324   6.396   5.810  12.530
   77        0.329   6.404   5.795  12.528
   78        0.329   6.404   5.796  12.529
   79        0.329   6.404   5.795  12.528
   80        0.329   6.404   5.796  12.529
   81        0.326   6.399   5.816  12.541
   82        0.330   6.406   5.800  12.535
   83        0.326   6.399   5.816  12.540
   84        0.330   6.406   5.800  12.535
   85        0.330   6.406   5.800  12.535
   86        0.330   6.405   5.799  12.534
   87        0.330   6.406   5.800  12.535
   88        0.330   6.405   5.799  12.534
   89        0.320   6.389   5.814  12.523
   90        0.327   6.401   5.793  12.520
   91        0.320   6.389   5.814  12.523
   92        0.327   6.401   5.793  12.520
   93        0.326   6.400   5.792  12.519
   94        0.326   6.400   5.792  12.519
   95        0.326   6.400   5.792  12.519
   96        0.326   6.400   5.792  12.519
   97        0.325   6.396   5.793  12.514
   98        0.324   6.394   5.795  12.513
   99        0.325   6.396   5.793  12.513
  100        0.324   6.394   5.795  12.513
  101        0.324   6.393   5.796  12.514
  102        0.324   6.394   5.796  12.514
  103        0.324   6.394   5.796  12.514
  104        0.324   6.394   5.796  12.514
  105        0.327   6.402   5.800  12.529
  106        0.328   6.403   5.796  12.527
  107        0.327   6.402   5.800  12.529
  108        0.328   6.403   5.796  12.527
  109        0.328   6.403   5.803  12.533
  110        0.328   6.404   5.797  12.528
  111        0.328   6.403   5.803  12.533
  112        0.328   6.404   5.797  12.528
  113        0.323   6.391   5.787  12.501
  114        0.320   6.386   5.796  12.503
  115        0.323   6.391   5.788  12.501
  116        0.320   6.387   5.796  12.503
  117        0.323   6.390   5.787  12.500
  118        0.319   6.384   5.794  12.498
  119        0.323   6.390   5.787  12.500
  120        0.319   6.384   5.794  12.497
  121        0.323   6.391   5.790  12.504
  122        0.323   6.390   5.788  12.501
  123        0.323   6.392   5.790  12.505
  124        0.323   6.390   5.788  12.501
  125        0.317   6.381   5.803  12.501
  126        0.323   6.390   5.790  12.503
  127        0.317   6.380   5.803  12.499
  128        0.323   6.390   5.790  12.503
  129        0.353   0.445   0.000   0.798
  130        0.353   0.446   0.000   0.799
  131        0.353   0.445   0.000   0.798
  132        0.353   0.446   0.000   0.799
  133        0.353   0.446   0.000   0.800
  134        0.353   0.445   0.000   0.798
  135        0.353   0.446   0.000   0.799
  136        0.353   0.445   0.000   0.798
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.350   0.438   0.000   0.788
  142        0.350   0.438   0.000   0.789
  143        0.350   0.438   0.000   0.789
  144        0.350   0.438   0.000   0.789
  145        0.352   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.353   0.445   0.000   0.798
  148        0.352   0.445   0.000   0.797
  149        0.353   0.445   0.000   0.798
  150        0.352   0.445   0.000   0.797
  151        0.353   0.445   0.000   0.798
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.799
  154        0.353   0.446   0.000   0.799
  155        0.353   0.446   0.000   0.800
  156        0.353   0.446   0.000   0.799
  157        0.353   0.447   0.000   0.800
  158        0.353   0.446   0.000   0.799
  159        1.548   3.414   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.414   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.419   0.000   4.967
  165        1.548   3.417   0.000   4.965
  166        1.548   3.419   0.000   4.967
  167        1.553   3.430   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.017
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.017
  179        1.564   3.451   0.000   5.015
  180        1.563   3.454   0.000   5.017
  181        1.564   3.451   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.519   0.000   5.077
  184        1.558   3.520   0.000   5.078
  185        1.558   3.519   0.000   5.077
  186        1.558   3.520   0.000   5.078
  187        1.558   3.521   0.000   5.079
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.079
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.447   0.000   5.009
  193        1.562   3.448   0.000   5.010
  194        1.562   3.447   0.000   5.009
  195        1.562   3.448   0.000   5.010
  196        1.562   3.446   0.000   5.008
  197        1.562   3.448   0.000   5.010
  198        1.562   3.446   0.000   5.008
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.514   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.514   0.000   5.071
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.077
  208        1.558   3.521   0.000   5.079
  209        1.559   3.519   0.000   5.077
  210        1.558   3.521   0.000   5.079
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.080
  215        1.570   3.472   0.000   5.042
  216        1.558   3.519   0.000   5.077
  217        1.570   3.471   0.000   5.042
  218        1.558   3.519   0.000   5.076
  219        1.558   3.521   0.000   5.078
  220        1.558   3.519   0.000   5.077
  221        1.558   3.521   0.000   5.078
  222        1.558   3.519   0.000   5.077
  223        1.556   3.514   0.000   5.071
  224        1.556   3.512   0.000   5.069
  225        1.556   3.514   0.000   5.070
  226        1.556   3.512   0.000   5.068
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.511   0.000   5.067
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.074
  232        1.557   3.516   0.000   5.073
  233        1.557   3.518   0.000   5.074
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.041
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.041
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.016
  240        1.564   3.452   0.000   5.016
  241        1.564   3.452   0.000   5.016
  242        1.564   3.452   0.000   5.016
  243        1.564   3.452   0.000   5.015
  244        1.564   3.454   0.000   5.018
  245        1.564   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.018
  247        1.558   3.523   0.000   5.081
  248        1.558   3.522   0.000   5.081
  249        1.558   3.523   0.000   5.081
  250        1.558   3.522   0.000   5.081
  251        1.558   3.523   0.000   5.082
  252        1.558   3.522   0.000   5.080
  253        1.558   3.523   0.000   5.081
  254        1.558   3.522   0.000   5.080
  255        1.562   3.450   0.000   5.012
  256        1.562   3.449   0.000   5.011
  257        1.562   3.450   0.000   5.012
  258        1.562   3.449   0.000   5.011
  259        1.562   3.452   0.000   5.014
  260        1.562   3.450   0.000   5.012
  261        1.562   3.451   0.000   5.013
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.074
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.077
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.077
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.011
  280        1.558   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.558   3.453   0.000   5.011
  283        1.558   3.454   0.000   5.012
  284        1.557   3.455   0.000   5.012
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.013
  287        1.562   3.441   0.000   5.004
  288        1.562   3.441   0.000   5.003
  289        1.562   3.441   0.000   5.004
  290        1.562   3.441   0.000   5.003
  291        1.562   3.438   0.000   5.000
  292        1.562   3.441   0.000   5.003
  293        1.562   3.438   0.000   5.001
  294        1.562   3.441   0.000   5.003
  295        1.558   3.511   0.000   5.069
  296        1.557   3.512   0.000   5.070
  297        1.558   3.511   0.000   5.069
  298        1.557   3.512   0.000   5.070
  299        1.558   3.512   0.000   5.070
  300        1.558   3.513   0.000   5.070
  301        1.558   3.512   0.000   5.070
  302        1.558   3.513   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.524   0.000   5.081
  308        1.557   3.521   0.000   5.078
  309        1.557   3.524   0.000   5.081
  310        1.557   3.521   0.000   5.078
  311        1.557   3.451   0.000   5.008
  312        1.557   3.452   0.000   5.009
  313        1.557   3.451   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.451   0.000   5.008
  317        1.557   3.452   0.000   5.009
  318        1.557   3.451   0.000   5.008
  319        1.563   3.447   0.000   5.010
  320        1.563   3.443   0.000   5.006
  321        1.563   3.447   0.000   5.010
  322        1.563   3.443   0.000   5.006
  323        1.563   3.442   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.442   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.512   0.000   5.070
  328        1.558   3.512   0.000   5.069
  329        1.558   3.512   0.000   5.070
  330        1.558   3.512   0.000   5.069
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.070
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.047
  338        1.557   3.521   0.000   5.078
  339        1.557   3.522   0.000   5.079
  340        1.557   3.521   0.000   5.078
  341        1.557   3.522   0.000   5.079
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.510   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.509   0.000   5.061
  348        1.552   3.511   0.000   5.063
  349        1.552   3.509   0.000   5.061
  350        1.552   3.511   0.000   5.063
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.064
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.070
  360        1.558   3.511   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.511   0.000   5.069
  363        1.570   3.467   0.000   5.037
  364        1.558   3.511   0.000   5.069
  365        1.570   3.467   0.000   5.037
  366        1.558   3.511   0.000   5.069
  367        2.260   6.286   1.995  10.541
  368        2.260   6.286   1.995  10.542
--------------------------------------------------
tot        475.0921537.653 391.0432403.788
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.018   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.022
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.022
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.777   3.871
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.778   3.872
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.789   3.884
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.831   3.926
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.831   3.926
   81        0.018   0.075   3.782   3.876
   82        0.017   0.077   3.826   3.921
   83        0.018   0.075   3.782   3.876
   84        0.017   0.077   3.826   3.921
   85        0.017   0.077   3.826   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.774   3.865
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.865
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.836   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.828   3.924
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.828   3.924
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.828   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.836   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.836   3.935
  113        0.022   0.082   3.849   3.953
  114        0.022   0.081   3.832   3.936
  115        0.022   0.082   3.849   3.953
  116        0.022   0.081   3.832   3.935
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.832   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.935
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.848   3.952
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.848   3.952
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.845   3.949
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.845   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.346   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.346   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.187
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.187
  190        0.008   0.179   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.342
  193        0.013   0.329   0.000   0.342
  194        0.013   0.329   0.000   0.342
  195        0.013   0.329   0.000   0.343
  196        0.013   0.330   0.000   0.343
  197        0.013   0.329   0.000   0.343
  198        0.013   0.330   0.000   0.343
  199        0.008   0.178   0.000   0.186
  200        0.008   0.177   0.000   0.184
  201        0.008   0.178   0.000   0.185
  202        0.008   0.177   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.008   0.191   0.000   0.199
  208        0.008   0.182   0.000   0.189
  209        0.007   0.192   0.000   0.199
  210        0.008   0.182   0.000   0.189
  211        0.008   0.183   0.000   0.190
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.190
  214        0.008   0.183   0.000   0.191
  215        0.007   0.108   0.000   0.114
  216        0.008   0.178   0.000   0.186
  217        0.007   0.108   0.000   0.114
  218        0.008   0.178   0.000   0.186
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.171   0.000   0.178
  228        0.007   0.166   0.000   0.173
  229        0.007   0.171   0.000   0.178
  230        0.007   0.166   0.000   0.173
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.174   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.174   0.000   0.182
  239        0.014   0.342   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.342   0.000   0.356
  245        0.013   0.337   0.000   0.350
  246        0.014   0.342   0.000   0.356
  247        0.008   0.176   0.000   0.183
  248        0.008   0.181   0.000   0.189
  249        0.008   0.176   0.000   0.183
  250        0.008   0.181   0.000   0.189
  251        0.007   0.180   0.000   0.188
  252        0.008   0.182   0.000   0.190
  253        0.007   0.180   0.000   0.188
  254        0.008   0.182   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.331   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.176   0.000   0.183
  272        0.008   0.173   0.000   0.181
  273        0.007   0.176   0.000   0.183
  274        0.008   0.173   0.000   0.181
  275        0.008   0.174   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.174   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.320   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.320   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.317   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.318   0.000   0.331
  287        0.013   0.338   0.000   0.350
  288        0.013   0.338   0.000   0.351
  289        0.013   0.337   0.000   0.350
  290        0.013   0.338   0.000   0.351
  291        0.012   0.328   0.000   0.340
  292        0.013   0.337   0.000   0.350
  293        0.012   0.328   0.000   0.340
  294        0.013   0.337   0.000   0.350
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.181   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.181   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.183
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.183
  307        0.007   0.169   0.000   0.177
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.177
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.328
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.328
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.353
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.353
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.354
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.354
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.186
  333        0.008   0.180   0.000   0.188
  334        0.007   0.179   0.000   0.186
  335        0.006   0.107   0.000   0.113
  336        0.007   0.172   0.000   0.179
  337        0.006   0.107   0.000   0.113
  338        0.007   0.172   0.000   0.179
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.161   0.000   0.168
  344        0.007   0.160   0.000   0.167
  345        0.007   0.161   0.000   0.168
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.192
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.192
  355        0.007   0.177   0.000   0.184
  356        0.007   0.177   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.177   0.000   0.185
  359        0.007   0.180   0.000   0.188
  360        0.008   0.183   0.000   0.190
  361        0.007   0.180   0.000   0.188
  362        0.008   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.121
  364        0.007   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.121
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.124
  368        0.006   0.010   0.108   0.124
--------------------------------------------------
tot          3.387  48.876 246.080 298.343
 
    FORLOC:  cpu time    0.5059: real time    0.5066
    FORNL :  cpu time  919.2243: real time  918.6245
    STRESS:  cpu time  865.8254: real time  865.5523
    FORCOR:  cpu time    1.4628: real time    1.4680
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9065.06158  9065.06158  9065.06158
  Ewald  -56758.61086-56977.49387-56963.05524  -596.53167  -808.40080  -758.73771
  Hartree 41242.99752 41108.99921 40915.86604  -347.16471  -601.32918  -527.78355
  E(xc)  -15306.56949-15307.54559-15305.80782    -0.87459    -0.82860    -0.90733
  Local  -26583.85191-26224.66854-26048.29245   936.33410  1408.17101  1283.50021
  n-local -8762.23023 -8766.65988 -8761.88468     0.10096     2.72823     0.15331
  augment 12432.25396 12425.96860 12431.83347     0.57945    -1.42817    -1.75800
  Kinetic 44670.82237 44676.48711 44665.59871     7.60082     0.90673     5.05227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12705     0.14862    -0.68041     0.04436    -0.18078    -0.48079
  in kB      -0.03490     0.04083    -0.18691     0.01218    -0.04966    -0.13207
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5832.46
      direct lattice vectors                 reciprocal lattice vectors
    18.011771966 -0.068882926 -0.101528650     0.055521848  0.000216151  0.000314929
    -0.069189264 17.947215667 -0.120006815     0.000215197  0.055722266  0.000371908
    -0.101882294 -0.120039157 18.044206031     0.000313834  0.000371809  0.055423697

  length of vectors
    18.012189824 17.947750248 18.044892925     0.055523162  0.055723922  0.055425833


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.155E+03 0.577E+02 0.112E+03   -.153E+03 -.578E+02 -.111E+03   -.158E+01 0.884E-01 -.172E+01
   0.158E+03 0.548E+02 0.965E+02   -.156E+03 -.551E+02 -.949E+02   -.179E+01 0.216E+00 -.168E+01
   0.154E+03 0.576E+02 0.112E+03   -.153E+03 -.577E+02 -.110E+03   -.157E+01 0.870E-01 -.171E+01
   0.158E+03 0.548E+02 0.965E+02   -.157E+03 -.550E+02 -.948E+02   -.179E+01 0.217E+00 -.168E+01
   0.139E+03 0.552E+02 0.127E+03   -.138E+03 -.556E+02 -.125E+03   -.166E+01 0.349E+00 -.180E+01
   0.138E+03 0.625E+02 0.736E+02   -.136E+03 -.625E+02 -.716E+02   -.197E+01 0.543E-03 -.196E+01
   0.139E+03 0.552E+02 0.126E+03   -.137E+03 -.556E+02 -.125E+03   -.166E+01 0.356E+00 -.182E+01
   0.138E+03 0.625E+02 0.735E+02   -.136E+03 -.626E+02 -.715E+02   -.197E+01 -.278E-03 -.195E+01
   -.822E+02 -.650E+02 0.154E+03   0.810E+02 0.635E+02 -.151E+03   0.115E+01 0.153E+01 -.222E+01
   -.803E+02 -.728E+02 0.905E+02   0.789E+02 0.712E+02 -.882E+02   0.135E+01 0.162E+01 -.231E+01
   -.821E+02 -.652E+02 0.154E+03   0.809E+02 0.637E+02 -.151E+03   0.115E+01 0.153E+01 -.221E+01
   -.803E+02 -.734E+02 0.905E+02   0.790E+02 0.718E+02 -.882E+02   0.135E+01 0.162E+01 -.231E+01
   -.933E+02 -.672E+02 0.136E+03   0.921E+02 0.655E+02 -.134E+03   0.117E+01 0.167E+01 -.227E+01
   -.931E+02 -.659E+02 0.118E+03   0.918E+02 0.643E+02 -.116E+03   0.127E+01 0.159E+01 -.220E+01
   -.932E+02 -.673E+02 0.136E+03   0.921E+02 0.657E+02 -.134E+03   0.117E+01 0.167E+01 -.227E+01
   -.931E+02 -.660E+02 0.119E+03   0.919E+02 0.644E+02 -.116E+03   0.127E+01 0.159E+01 -.220E+01
   -.107E+03 0.161E+03 -.942E+02   0.105E+03 -.159E+03 0.939E+02   0.209E+01 -.172E+01 0.380E+00
   -.129E+03 0.123E+03 -.677E+02   0.127E+03 -.121E+03 0.671E+02   0.210E+01 -.211E+01 0.635E+00
   -.107E+03 0.161E+03 -.941E+02   0.105E+03 -.160E+03 0.937E+02   0.209E+01 -.171E+01 0.382E+00
   -.129E+03 0.122E+03 -.678E+02   0.127E+03 -.120E+03 0.671E+02   0.210E+01 -.211E+01 0.634E+00
   -.139E+03 0.127E+03 -.803E+02   0.137E+03 -.124E+03 0.796E+02   0.204E+01 -.222E+01 0.741E+00
   -.134E+03 0.125E+03 -.742E+02   0.132E+03 -.122E+03 0.735E+02   0.211E+01 -.214E+01 0.720E+00
   -.139E+03 0.126E+03 -.803E+02   0.137E+03 -.124E+03 0.795E+02   0.205E+01 -.222E+01 0.740E+00
   -.134E+03 0.124E+03 -.742E+02   0.132E+03 -.122E+03 0.735E+02   0.211E+01 -.214E+01 0.715E+00
   0.167E+03 -.479E+02 -.137E+03   -.166E+03 0.465E+02 0.135E+03   -.138E+01 0.140E+01 0.210E+01
   0.160E+03 -.447E+02 -.130E+03   -.159E+03 0.434E+02 0.128E+03   -.163E+01 0.127E+01 0.205E+01
   0.167E+03 -.481E+02 -.137E+03   -.166E+03 0.468E+02 0.135E+03   -.138E+01 0.140E+01 0.210E+01
   0.160E+03 -.448E+02 -.130E+03   -.159E+03 0.435E+02 0.128E+03   -.162E+01 0.126E+01 0.205E+01
   0.120E+03 -.671E+02 -.156E+03   -.118E+03 0.662E+02 0.154E+03   -.148E+01 0.900E+00 0.189E+01
   0.149E+03 -.425E+02 -.125E+03   -.147E+03 0.412E+02 0.123E+03   -.161E+01 0.129E+01 0.205E+01
   0.120E+03 -.676E+02 -.156E+03   -.118E+03 0.666E+02 0.155E+03   -.148E+01 0.907E+00 0.188E+01
   0.149E+03 -.428E+02 -.125E+03   -.148E+03 0.415E+02 0.123E+03   -.162E+01 0.130E+01 0.206E+01
   0.113E+03 0.797E+02 0.108E+03   -.112E+03 -.787E+02 -.107E+03   -.103E+01 -.967E+00 -.779E+00
   0.676E+02 0.930E+02 0.827E+02   -.660E+02 -.919E+02 -.817E+02   -.151E+01 -.118E+01 -.960E+00
   0.113E+03 0.794E+02 0.108E+03   -.112E+03 -.784E+02 -.107E+03   -.104E+01 -.967E+00 -.773E+00
   0.675E+02 0.929E+02 0.826E+02   -.660E+02 -.917E+02 -.816E+02   -.151E+01 -.118E+01 -.960E+00
   0.400E+02 0.912E+02 0.931E+02   -.383E+02 -.900E+02 -.921E+02   -.169E+01 -.121E+01 -.977E+00
   0.528E+02 0.928E+02 0.844E+02   -.514E+02 -.916E+02 -.834E+02   -.149E+01 -.115E+01 -.991E+00
   0.398E+02 0.911E+02 0.930E+02   -.382E+02 -.899E+02 -.920E+02   -.169E+01 -.121E+01 -.978E+00
   0.528E+02 0.926E+02 0.843E+02   -.513E+02 -.914E+02 -.833E+02   -.149E+01 -.115E+01 -.990E+00
   -.608E+02 -.178E+03 0.126E+03   0.599E+02 0.176E+03 -.124E+03   0.868E+00 0.182E+01 -.187E+01
   -.743E+02 -.182E+03 0.115E+03   0.736E+02 0.181E+03 -.114E+03   0.669E+00 0.178E+01 -.178E+01
   -.607E+02 -.178E+03 0.127E+03   0.598E+02 0.176E+03 -.125E+03   0.868E+00 0.182E+01 -.187E+01
   -.744E+02 -.183E+03 0.115E+03   0.737E+02 0.181E+03 -.113E+03   0.671E+00 0.179E+01 -.178E+01
   -.148E+03 -.164E+03 0.143E+03   0.148E+03 0.163E+03 -.141E+03   0.294E+00 0.160E+01 -.168E+01
   -.914E+02 -.184E+03 0.116E+03   0.907E+02 0.182E+03 -.114E+03   0.665E+00 0.183E+01 -.181E+01
   -.148E+03 -.164E+03 0.144E+03   0.148E+03 0.163E+03 -.142E+03   0.293E+00 0.160E+01 -.170E+01
   -.914E+02 -.184E+03 0.116E+03   0.907E+02 0.182E+03 -.114E+03   0.665E+00 0.183E+01 -.181E+01
   -.856E+02 0.136E+03 -.633E+02   0.842E+02 -.134E+03 0.627E+02   0.147E+01 -.221E+01 0.553E+00
   -.921E+02 0.138E+03 -.954E+02   0.907E+02 -.136E+03 0.949E+02   0.143E+01 -.224E+01 0.508E+00
   -.856E+02 0.136E+03 -.632E+02   0.841E+02 -.134E+03 0.626E+02   0.147E+01 -.222E+01 0.550E+00
   -.920E+02 0.138E+03 -.955E+02   0.906E+02 -.136E+03 0.949E+02   0.143E+01 -.224E+01 0.506E+00
   -.130E+03 0.138E+03 -.543E+02   0.129E+03 -.135E+03 0.538E+02   0.130E+01 -.240E+01 0.580E+00
   -.118E+03 0.139E+03 -.105E+03   0.117E+03 -.136E+03 0.105E+03   0.125E+01 -.211E+01 0.608E+00
   -.130E+03 0.138E+03 -.541E+02   0.129E+03 -.135E+03 0.535E+02   0.129E+01 -.239E+01 0.579E+00
   -.118E+03 0.138E+03 -.105E+03   0.117E+03 -.136E+03 0.105E+03   0.125E+01 -.211E+01 0.614E+00
   0.775E+02 -.126E+03 -.115E+03   -.763E+02 0.125E+03 0.112E+03   -.119E+01 0.815E+00 0.216E+01
   0.624E+02 -.126E+03 -.166E+03   -.612E+02 0.125E+03 0.163E+03   -.120E+01 0.523E+00 0.218E+01
   0.777E+02 -.126E+03 -.114E+03   -.765E+02 0.125E+03 0.112E+03   -.120E+01 0.815E+00 0.216E+01
   0.625E+02 -.126E+03 -.166E+03   -.613E+02 0.125E+03 0.164E+03   -.119E+01 0.525E+00 0.218E+01
   0.352E+02 -.127E+03 -.129E+03   -.339E+02 0.126E+03 0.127E+03   -.137E+01 0.673E+00 0.210E+01
   0.411E+02 -.131E+03 -.156E+03   -.398E+02 0.130E+03 0.154E+03   -.134E+01 0.741E+00 0.209E+01
   0.353E+02 -.127E+03 -.129E+03   -.340E+02 0.126E+03 0.127E+03   -.137E+01 0.679E+00 0.210E+01
   0.412E+02 -.131E+03 -.156E+03   -.399E+02 0.130E+03 0.154E+03   -.134E+01 0.742E+00 0.210E+01
   0.135E+03 -.894E+02 0.143E+01   -.134E+03 0.901E+02 -.267E+01   -.921E+00 -.672E+00 0.124E+01
   0.153E+03 -.880E+02 -.246E+02   -.152E+03 0.886E+02 0.233E+02   -.959E+00 -.650E+00 0.127E+01
   0.135E+03 -.895E+02 0.141E+01   -.134E+03 0.901E+02 -.266E+01   -.920E+00 -.667E+00 0.124E+01
   0.153E+03 -.883E+02 -.246E+02   -.152E+03 0.889E+02 0.233E+02   -.957E+00 -.650E+00 0.127E+01
   0.112E+03 -.900E+02 0.119E+02   -.111E+03 0.907E+02 -.132E+02   -.111E+01 -.697E+00 0.129E+01
   0.292E+02 -.101E+03 -.104E+03   -.266E+02 0.101E+03 0.104E+03   -.260E+01 0.517E+00 -.179E+00
   0.112E+03 -.903E+02 0.119E+02   -.111E+03 0.910E+02 -.132E+02   -.111E+01 -.691E+00 0.129E+01
   0.289E+02 -.102E+03 -.104E+03   -.263E+02 0.101E+03 0.104E+03   -.259E+01 0.504E+00 -.169E+00
   -.815E+02 -.884E+02 0.101E+02   0.818E+02 0.895E+02 -.108E+02   -.225E+00 -.105E+01 0.684E+00
   -.813E+01 -.825E+02 -.104E+03   0.694E+01 0.844E+02 0.105E+03   0.122E+01 -.198E+01 -.126E+01
   -.816E+02 -.886E+02 0.103E+02   0.818E+02 0.897E+02 -.109E+02   -.222E+00 -.105E+01 0.684E+00
   -.797E+01 -.829E+02 -.104E+03   0.676E+01 0.849E+02 0.105E+03   0.123E+01 -.198E+01 -.127E+01
   -.992E+02 -.890E+02 -.355E+01   0.995E+02 0.901E+02 0.290E+01   -.303E+00 -.111E+01 0.681E+00
   -.114E+03 -.865E+02 -.282E+02   0.114E+03 0.877E+02 0.275E+02   -.308E+00 -.122E+01 0.677E+00
   -.991E+02 -.893E+02 -.346E+01   0.994E+02 0.904E+02 0.280E+01   -.306E+00 -.110E+01 0.679E+00
   -.114E+03 -.869E+02 -.280E+02   0.114E+03 0.881E+02 0.273E+02   -.318E+00 -.122E+01 0.672E+00
   0.760E+02 -.229E+02 0.940E+02   -.779E+02 0.224E+02 -.957E+02   0.188E+01 0.503E+00 0.170E+01
   0.804E+02 -.818E+02 -.251E+02   -.815E+02 0.826E+02 0.253E+02   0.117E+01 -.810E+00 -.117E+00
   0.755E+02 -.226E+02 0.942E+02   -.774E+02 0.221E+02 -.959E+02   0.188E+01 0.519E+00 0.171E+01
   0.804E+02 -.820E+02 -.255E+02   -.815E+02 0.828E+02 0.256E+02   0.117E+01 -.812E+00 -.115E+00
   0.885E+02 -.828E+02 0.106E+02   -.897E+02 0.837E+02 -.105E+02   0.124E+01 -.882E+00 -.113E+00
   0.870E+02 -.831E+02 -.826E+01   -.882E+02 0.840E+02 0.837E+01   0.126E+01 -.893E+00 -.116E+00
   0.884E+02 -.829E+02 0.107E+02   -.896E+02 0.838E+02 -.107E+02   0.124E+01 -.877E+00 -.113E+00
   0.869E+02 -.832E+02 -.831E+01   -.881E+02 0.841E+02 0.842E+01   0.127E+01 -.894E+00 -.118E+00
   0.951E+02 0.529E+02 0.977E+02   -.948E+02 -.512E+02 -.983E+02   -.313E+00 -.174E+01 0.656E+00
   0.811E+02 0.108E+03 -.325E+02   -.821E+02 -.108E+03 0.332E+02   0.991E+00 -.187E+00 -.719E+00
   0.955E+02 0.531E+02 0.975E+02   -.952E+02 -.513E+02 -.982E+02   -.314E+00 -.173E+01 0.652E+00
   0.813E+02 0.108E+03 -.325E+02   -.822E+02 -.108E+03 0.333E+02   0.987E+00 -.191E+00 -.721E+00
   0.891E+02 0.109E+03 0.291E+01   -.901E+02 -.109E+03 -.233E+01   0.972E+00 -.550E-01 -.580E+00
   0.880E+02 0.110E+03 -.161E+02   -.889E+02 -.110E+03 0.168E+02   0.954E+00 -.776E-01 -.657E+00
   0.892E+02 0.109E+03 0.289E+01   -.902E+02 -.109E+03 -.231E+01   0.968E+00 -.546E-01 -.580E+00
   0.881E+02 0.110E+03 -.160E+02   -.890E+02 -.110E+03 0.166E+02   0.951E+00 -.784E-01 -.660E+00
   -.678E+02 0.915E+02 0.364E+02   0.685E+02 -.929E+02 -.358E+02   -.737E+00 0.130E+01 -.644E+00
   -.682E+02 0.943E+02 -.690E+01   0.689E+02 -.955E+02 0.794E+01   -.760E+00 0.121E+01 -.106E+01
   -.679E+02 0.914E+02 0.365E+02   0.686E+02 -.927E+02 -.359E+02   -.739E+00 0.131E+01 -.650E+00
   -.683E+02 0.941E+02 -.668E+01   0.690E+02 -.954E+02 0.773E+01   -.760E+00 0.120E+01 -.106E+01
   -.109E+03 0.883E+02 0.361E+02   0.110E+03 -.896E+02 -.354E+02   -.103E+01 0.129E+01 -.734E+00
   -.114E+03 0.887E+02 -.962E+01   0.115E+03 -.901E+02 0.107E+02   -.919E+00 0.137E+01 -.107E+01
   -.109E+03 0.885E+02 0.365E+02   0.110E+03 -.898E+02 -.357E+02   -.103E+01 0.128E+01 -.733E+00
   -.114E+03 0.887E+02 -.962E+01   0.115E+03 -.900E+02 0.107E+02   -.920E+00 0.136E+01 -.106E+01
   -.528E+02 0.710E+02 0.141E+02   0.536E+02 -.717E+02 -.141E+02   -.840E+00 0.721E+00 -.216E-02
   -.900E+02 0.807E+02 0.142E+02   0.909E+02 -.816E+02 -.141E+02   -.859E+00 0.927E+00 -.503E-01
   -.529E+02 0.708E+02 0.139E+02   0.537E+02 -.715E+02 -.139E+02   -.840E+00 0.716E+00 -.661E-02
   -.900E+02 0.806E+02 0.142E+02   0.909E+02 -.815E+02 -.142E+02   -.862E+00 0.928E+00 -.469E-01
   -.152E+03 0.877E+02 0.183E+02   0.153E+03 -.884E+02 -.182E+02   -.862E+00 0.675E+00 -.853E-01
   -.116E+03 0.822E+02 0.151E+02   0.117E+03 -.831E+02 -.150E+02   -.933E+00 0.886E+00 -.881E-01
   -.152E+03 0.875E+02 0.178E+02   0.153E+03 -.881E+02 -.177E+02   -.860E+00 0.668E+00 -.798E-01
   -.116E+03 0.822E+02 0.148E+02   0.117E+03 -.831E+02 -.147E+02   -.934E+00 0.881E+00 -.817E-01
   -.205E+02 -.146E+02 0.107E+02   0.206E+02 0.156E+02 -.113E+02   -.128E+00 -.957E+00 0.634E+00
   0.751E+01 -.110E+02 -.300E+02   -.773E+01 0.117E+02 0.293E+02   0.213E+00 -.708E+00 0.666E+00
   -.204E+02 -.149E+02 0.107E+02   0.205E+02 0.159E+02 -.113E+02   -.130E+00 -.952E+00 0.633E+00
   0.771E+01 -.112E+02 -.300E+02   -.793E+01 0.119E+02 0.294E+02   0.215E+00 -.704E+00 0.666E+00
   -.502E+02 -.141E+02 0.673E+01   0.504E+02 0.150E+02 -.726E+01   -.196E+00 -.963E+00 0.536E+00
   -.748E+02 -.689E+01 -.278E+02   0.753E+02 0.758E+01 0.274E+02   -.588E+00 -.675E+00 0.352E+00
   -.503E+02 -.143E+02 0.667E+01   0.505E+02 0.153E+02 -.720E+01   -.189E+00 -.957E+00 0.532E+00
   -.748E+02 -.718E+01 -.281E+02   0.754E+02 0.787E+01 0.277E+02   -.588E+00 -.672E+00 0.360E+00
   0.655E+02 0.256E+02 0.903E+01   -.645E+02 -.262E+02 -.876E+01   -.961E+00 0.586E+00 -.255E+00
   0.509E+02 0.248E+02 -.174E+02   -.499E+02 -.254E+02 0.177E+02   -.964E+00 0.620E+00 -.241E+00
   0.655E+02 0.257E+02 0.914E+01   -.645E+02 -.263E+02 -.887E+01   -.960E+00 0.588E+00 -.253E+00
   0.509E+02 0.249E+02 -.176E+02   -.499E+02 -.255E+02 0.178E+02   -.959E+00 0.620E+00 -.242E+00
   -.281E+01 0.247E+02 0.289E+02   0.448E+01 -.253E+02 -.288E+02   -.169E+01 0.606E+00 -.133E+00
   0.328E+02 0.228E+02 -.265E+02   -.316E+02 -.235E+02 0.267E+02   -.122E+01 0.630E+00 -.192E+00
   -.276E+01 0.249E+02 0.292E+02   0.442E+01 -.255E+02 -.291E+02   -.168E+01 0.615E+00 -.140E+00
   0.324E+02 0.231E+02 -.266E+02   -.312E+02 -.237E+02 0.268E+02   -.121E+01 0.630E+00 -.195E+00
   0.573E+01 0.795E+01 0.704E+01   -.579E+01 -.801E+01 -.679E+01   0.810E-01 0.650E-01 -.298E+00
   -.236E+01 0.859E+01 -.542E+01   0.240E+01 -.862E+01 0.573E+01   -.251E-01 0.456E-01 -.379E+00
   0.581E+01 0.782E+01 0.701E+01   -.587E+01 -.789E+01 -.676E+01   0.673E-01 0.839E-01 -.298E+00
   -.243E+01 0.855E+01 -.538E+01   0.246E+01 -.858E+01 0.569E+01   -.194E-01 0.514E-01 -.379E+00
   -.750E+01 0.780E+01 0.237E+01   0.756E+01 -.785E+01 -.204E+01   -.606E-01 0.563E-01 -.365E+00
   -.499E+01 0.846E+01 -.272E+01   0.512E+01 -.846E+01 0.307E+01   -.148E+00 0.168E-01 -.415E+00
   -.749E+01 0.777E+01 0.234E+01   0.756E+01 -.781E+01 -.201E+01   -.633E-01 0.538E-01 -.359E+00
   -.502E+01 0.842E+01 -.274E+01   0.515E+01 -.843E+01 0.309E+01   -.146E+00 0.175E-01 -.408E+00
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 -----------------------------------------------------------------------------------------------
   0.472E+02 0.326E+02 0.356E+02   0.693E-12 0.192E-12 0.623E-12   -.471E+02 -.327E+02 -.355E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34354      1.41054      1.36309         0.005481     -0.003783      0.006247
      1.28403      1.34529     10.38878        -0.000357     -0.006416      0.000758
      1.30897     10.38391      1.30317         0.006370     -0.003788      0.006471
      1.24948     10.31872     10.32864        -0.000622     -0.005342      0.000491
     10.35288      1.36488      1.29125         0.002537     -0.001279      0.008822
     10.29246      1.31608     10.34750         0.002886     -0.006641     -0.006583
     10.31803     10.33830      1.23089         0.002676     -0.001705      0.011032
     10.25759     10.28962     10.28733         0.002330     -0.008108     -0.005690
      7.64929      7.68616      1.25993        -0.007278     -0.001536      0.021418
      7.60723      7.61292     10.33208        -0.000864      0.002555     -0.000558
      7.61485     16.65926      1.20035        -0.010280     -0.000860      0.019541
      7.57260     16.58568     10.27217        -0.000402      0.007309     -0.001422
     16.66151      7.64416      1.23454        -0.000247     -0.000948      0.013473
     16.62884      7.58004     10.26610         0.000395      0.004318     -0.000511
     16.62688     16.61743      1.17470         0.000156      0.001143      0.012232
     16.59418     16.55327     10.20605        -0.000427      0.005903      0.000698
      7.69644      1.21345      7.60807         0.004577     -0.011066     -0.007556
      7.68872      1.24560     16.61253        -0.000546     -0.006511     -0.005091
      7.66180     10.18670      7.54813         0.005137     -0.014087     -0.008066
      7.65419     10.21883     16.55231        -0.001989     -0.005178     -0.003957
     16.74269      1.26525      7.54472         0.005676     -0.005493     -0.008322
     16.69775      1.21072     16.56745         0.001877     -0.002390      0.001430
     16.70788     10.23847      7.48472         0.010145     -0.004169     -0.010087
     16.66318     10.18397     16.50724         0.003104     -0.001788      0.002503
      1.36920      7.60930      7.73752        -0.001599      0.000845     -0.008511
      1.31034      7.54954     16.75694         0.007366      0.004277      0.000692
      1.33459     16.58239      7.67740        -0.001047      0.001953     -0.007052
      1.27567     16.52291     16.69684         0.007501      0.005443      0.001461
     10.41164      7.66764      7.70143         0.004190     -0.006783     -0.009225
     10.32194      7.51497     16.70186         0.006120      0.000862      0.007183
     10.37694     16.64050      7.64092         0.002385     -0.001377     -0.004922
     10.28739     16.48832     16.64177         0.005601      0.001784      0.004486
      5.66723      5.83129      5.81420         0.006228      0.013078      0.014261
      5.71955      5.72021     14.84126         0.000526      0.005742      0.008974
      5.63313     14.80480      5.75434         0.001113      0.012577      0.012044
      5.68505     14.69406     14.78121         0.000062      0.003926      0.009838
     14.79264      5.74308      5.76414        -0.010837     -0.007209      0.006280
     14.73458      5.68717     14.79019        -0.004669     -0.003040      0.004658
     14.75804     14.71703      5.70399        -0.009376     -0.009443      0.007026
     14.69991     14.66082     14.72990        -0.003841     -0.001219      0.004781
      3.03490      3.15167      5.79334        -0.003831      0.000763     -0.009943
      2.98928      3.08927     14.81717        -0.002229      0.001596      0.005281
      3.00028     12.12541      5.73346        -0.003930     -0.000645     -0.010473
      2.95454     12.06290     14.75719        -0.000289      0.001596      0.006055
     12.14607      3.06582      5.73551         0.000459      0.012135      0.012396
     12.00328      3.05426     14.77148         0.002401      0.002726     -0.005345
     12.11155     12.04014      5.67552        -0.002799      0.006887      0.004970
     11.96881     12.02820     14.71151         0.000682      0.001640     -0.004816
      3.12547      5.71213      3.01779         0.002130      0.010665      0.001432
      3.09050      5.64267     12.05829        -0.001047     -0.001587     -0.006830
      3.09093     14.68576      2.95795         0.001638      0.007662      0.000750
      3.05599     14.61624     11.99823        -0.002067     -0.002966     -0.006573
     12.16131      5.65614      2.97872        -0.002678     -0.004190      0.001759
     12.10293      5.63643     12.03693        -0.007560     -0.017053     -0.018044
     12.12632     14.63001      2.91902         0.000766     -0.005503      0.000565
     12.06818     14.61003     11.97672        -0.005366     -0.014234     -0.014567
      5.82311      3.07891      3.19500         0.005945     -0.004175     -0.009988
      5.77554      2.97591     12.25558         0.016233     -0.005690     -0.000853
      5.78868     12.05279      3.13502         0.004230     -0.005576     -0.011949
      5.74100     11.94977     12.19544         0.015456     -0.007125      0.001642
     14.85990      3.01242      3.13187        -0.013706      0.002206      0.007593
     14.79054      2.96565     12.17380        -0.002998      0.001736     -0.003124
     14.82536     11.98643      3.07184        -0.015108     -0.000683      0.008175
     14.75600     11.93950     12.11361        -0.001423      0.001297      0.001016
      2.06755      4.33456     17.98567        -0.000945      0.006781     -0.011064
      2.10929      4.39914      8.97141        -0.009424     -0.005205     -0.009023
      2.03284     13.30825     17.92573         0.000758      0.006862     -0.013408
      2.07480     13.37245      8.91148        -0.010481     -0.004740     -0.010712
     11.07190      4.29721     17.93916         0.003757     -0.006689     -0.013930
     11.16033      4.35749      8.96835        -0.010484      0.008518     -0.014748
     11.03756     13.27092     17.87902         0.002638     -0.007451     -0.011794
     11.12541     13.33088      8.90821        -0.008456      0.010298     -0.013994
      6.75558      4.48537     -0.02777         0.000252      0.017220      0.006055
      6.66414      4.40962      9.04411         0.023227     -0.001565      0.002949
      6.72117     13.45900     -0.08766         0.002229      0.017917      0.009450
      6.62964     13.38253      8.98368         0.018067      0.005886      0.009789
     15.75920      4.44638     -0.08277         0.000386     -0.003980      0.020784
     15.71724      4.37952      8.94533        -0.003933     -0.009702      0.029045
     15.72472     13.41975     -0.14279        -0.000327     -0.003965      0.019263
     15.68257     13.35289      8.88535        -0.004221     -0.006976      0.025748
      8.95596      2.14712      4.32010         0.004433      0.033649      0.000578
      8.89407      2.12236     13.39443         0.004729     -0.004601     -0.004942
      8.92098     11.12145      4.26055         0.010280      0.026964     -0.004024
      8.85940     11.09587     13.33391         0.005189     -0.006860     -0.000431
     17.95693      2.14565      4.31892        -0.001843      0.013557     -0.018778
     17.90332      2.07991     13.34226        -0.007241     -0.004702     -0.001155
     17.92215     11.11911      4.25911        -0.000881      0.012988     -0.019545
     17.86852     11.05339     13.28218        -0.005608     -0.003244     -0.003751
      8.94445      6.66247      4.37781        -0.005615      0.007301      0.009890
      8.89602      6.55801     13.45302         0.008683      0.011299      0.023767
      8.91067     15.63665      4.31783        -0.016515     -0.003157      0.011408
      8.86166     15.53122     13.39279         0.005147      0.011978      0.025430
     17.95282      6.58778      4.37482        -0.017016      0.000989      0.001345
     17.90200      6.53134     13.39738         0.005804      0.000905      0.011568
     17.91822     15.56124      4.31499        -0.016277     -0.000835     -0.000442
     17.86759     15.50473     13.33752         0.004657      0.001552      0.008016
      4.39890      8.91771      2.14659         0.000259     -0.015363      0.017443
      4.34759      8.83736     11.14924        -0.008787     -0.024794     -0.011494
      4.36405     17.89124      2.08628         0.004758     -0.014312      0.017218
      4.31300     17.81062     11.08906        -0.009565     -0.026645     -0.010870
     13.39941      8.86324      2.09963        -0.022648     -0.014937      0.007914
     13.35993      8.82846     11.09576        -0.010185     -0.018129     -0.016540
     13.36438     17.83673      2.03992        -0.018243     -0.016617      0.004547
     13.32556     17.80180     11.03562        -0.012108     -0.016983     -0.013739
      4.47169      8.93031      6.67021         0.020664      0.017345     -0.002883
      4.43422      8.85864     15.68813         0.010414      0.011927     -0.006156
      4.50607     -0.04381      6.73003         0.025132      0.014469     -0.004227
      4.46875     -0.11495     15.74843         0.009606      0.011834     -0.006549
     13.50395      8.86300      6.61112         0.003037      0.020934      0.001768
     13.44012      8.82005     15.63625         0.007516      0.014461     -0.000228
     13.46894     17.83659      6.55099         0.005339      0.020114      0.006979
     13.47467     -0.15362     15.69650         0.007875      0.014197     -0.000785
      4.46205      2.19495      0.00401         0.001298      0.012167      0.010217
      4.38213      2.13734      9.03883        -0.003873      0.010485      0.010836
      4.42753     11.16845     -0.05610         0.002912      0.014075      0.011835
      4.34765     11.11089      8.97900        -0.006120      0.012900      0.011208
     13.46546      2.14890     -0.04342         0.008652      0.003503      0.004107
     13.41134      2.10304      8.97516         0.006708      0.018754     -0.019631
     13.43096     11.12247     -0.10376         0.008337      0.003949      0.005938
     13.37646     11.07652      8.91499         0.005907      0.021131     -0.020456
      2.18049     -0.03678      4.46595         0.000545      0.007569      0.022529
      2.13978     -0.09775     13.48535         0.003660     -0.005576      0.007812
      2.14609      8.93683      4.40619        -0.000965      0.007177      0.023019
      2.10522      8.87593     13.42522         0.004770     -0.005635      0.008508
     11.10316     17.84527      4.29354        -0.005673     -0.015045      0.020454
     11.14221     -0.12450     13.43759        -0.003838      0.001894      0.007196
     11.13832      8.87217      4.35354        -0.008122     -0.016463      0.019937
     11.10719      8.84950     13.37752        -0.001598     -0.000372      0.008282
      6.69118      8.92601      4.38035         0.014845     -0.005412     -0.011442
      6.63341      8.83208     13.40801         0.012320      0.008356     -0.027650
      6.72603     -0.04804      4.44022         0.004011      0.004157     -0.009656
      6.59882     17.80555     13.34806         0.013167      0.011492     -0.027362
     15.70095      8.86142      4.32982         0.002916      0.004351      0.007385
     15.63992      8.80506     13.35376        -0.002018      0.008794     -0.018751
     15.66641     17.83513      4.26976         0.005191      0.002515      0.011113
     15.60545     17.77868     13.29369        -0.000288      0.008448     -0.014465
     -0.00005      4.45045      2.19395         0.005632      0.000721      0.001977
     -0.04994      4.38582     11.22821         0.006923      0.012277     -0.005343
     -0.03472     13.42385      2.13378         0.008610      0.000187      0.007155
     -0.08455     13.35905     11.16819         0.009034      0.014852     -0.005367
      9.00669      4.41669      2.14582         0.017520      0.010477     -0.009546
      8.95092      4.35220     11.17968         0.010270      0.012981      0.016427
      8.97281     13.39021      2.08613         0.005582      0.006375     -0.016964
      8.91619     13.32537     11.11958         0.012287      0.013897      0.012670
      8.85390      4.34671     15.70093         0.007731      0.009381     -0.002110
      8.81938     13.31973     15.64078         0.005698      0.012292      0.000058
     17.91191      4.37237      6.62653         0.000038      0.001179     -0.011991
     17.86118      4.31278     15.64503         0.001663     -0.002262     -0.005176
     17.87730     13.34563      6.56658        -0.001764      0.000834     -0.009660
     17.82653     13.28610     15.58497         0.001209     -0.002411     -0.004147
      4.44015      6.62812      8.91960        -0.009456     -0.001954     -0.001250
      4.38754      6.58786     17.94903        -0.005923      0.001985     -0.003349
      4.40562     15.60095      8.85966        -0.011185      0.003603     -0.004225
      4.35269     15.56115     17.88906         0.002072      0.005714     -0.002231
     13.47131      6.60067      8.88757        -0.007688      0.004584     -0.022643
     13.39419      6.54502     17.89851        -0.022330      0.002359      0.013046
     13.43684     15.57423      8.82722        -0.014342     -0.000622     -0.013083
     13.35999     15.51812     17.83849        -0.030288      0.005681      0.012184
      0.16740      0.17960      0.15282        -0.003544     -0.000481      0.001750
      0.11560      0.11525      9.17103        -0.012819      0.000470      0.005301
      0.13245      9.15325      0.09278         0.000213     -0.000143      0.002403
      0.08083      9.08898      9.11101        -0.010480     -0.000379      0.005247
      9.16685      0.14240      0.08765         0.004418      0.002837     -0.006535
      9.10936      0.08758      9.12970         0.006368     -0.004509     -0.004034
      9.13228      9.11607      0.02699         0.002271      0.002192     -0.003706
      9.07476      9.06199      9.07030         0.002904     -0.011983     -0.009933
      4.43259      4.44511      4.46142         0.015436      0.007719      0.000559
      4.39852      4.36600     13.49386         0.001663      0.004312      0.005468
      4.39830     13.41937      4.40178         0.012921      0.001244     -0.001808
      4.36396     13.33983     13.43367         0.001529      0.003255      0.007496
     13.48210      4.37810      4.40776        -0.020290     -0.009657      0.010508
     13.40637      4.33821     13.44299         0.000225      0.005637     -0.001761
     13.44702     13.35217      4.34797        -0.015647     -0.007724      0.005825
     13.37171     13.31193     13.38268         0.000749      0.006978      0.001057
      3.23199      3.22482      8.00209         0.001668      0.001519      0.005207
      3.18455      3.14850     17.02707         0.015450     -0.010955      0.002644
      3.19747     12.19805      7.94217         0.001082      0.001747      0.004203
      3.14981     12.12188     16.96733         0.014314     -0.010392      0.001102
     12.22997      3.20047      7.94604         0.012970     -0.008440     -0.026558
     12.18032      3.10367     16.98295        -0.001511      0.005023      0.010729
     12.19487     12.17349      7.88457         0.014817     -0.005290     -0.006156
     12.14521     12.07659     16.92283         0.000431      0.006748      0.011237
      5.63310      5.62791      8.06445        -0.000683      0.003682     -0.021090
      5.59248      5.61283     17.09596         0.016716     -0.012836      0.005802
      5.59826     14.60101      8.00424         0.003047     -0.001794     -0.017766
      5.55806     14.58639     17.03619         0.014967     -0.013718      0.003580
     14.65287      5.61693      8.01695        -0.001064     -0.000231     -0.004505
     14.58702      5.56262     17.03930         0.007260      0.005488     -0.013938
     14.61790     14.59007      7.95686         0.002635      0.003290     -0.007423
     14.55217     14.53555     16.97900         0.009513      0.005637     -0.014310
      5.63482      3.32035      0.98836         0.001008      0.002325      0.012282
      5.54996      3.26235     10.04999        -0.018434     -0.009209      0.026821
      5.60042     12.29370      0.92825        -0.000354      0.000879      0.012311
      5.51536     12.23561      9.99015        -0.016088     -0.006247      0.025137
     14.63967      3.27697      0.93197         0.000444     -0.000986      0.004862
     14.58343      3.22172      9.96181        -0.002699     -0.008351      0.009511
     14.60527     12.25031      0.87218        -0.000628     -0.000742      0.000363
     14.54937     12.19490      9.90209        -0.008092     -0.011190      0.003407
      3.24387      5.77103      0.76209        -0.014179     -0.002956     -0.008567
      3.18835      5.71488      9.78979        -0.001817      0.008141     -0.001317
      3.20910     14.74474      0.70209        -0.016809     -0.006905     -0.007052
      3.15385     14.68799      9.72974        -0.002520      0.008631      0.001274
     12.24764      5.73075      0.71703        -0.005606     -0.004006     -0.016821
     12.23016      5.67046      9.76805         0.018829      0.016772     -0.001049
     12.21339     14.70384      0.65742        -0.002317     -0.000316     -0.019789
     12.19595     14.64369      9.70850         0.018430      0.016350     -0.008763
      8.06006      3.30782      3.15842        -0.008948      0.002782     -0.005044
      8.00080      3.23746     12.17103         0.008634      0.010858     -0.012597
      8.02544     12.28113      3.09776        -0.007403     -0.001437     -0.000524
      7.96637     12.21057     12.11072         0.001980      0.013356     -0.012200
     17.07401      3.25708      3.08835         0.021382     -0.001151      0.000079
     17.01556      3.19770     12.12092        -0.002529      0.008284     -0.008467
     17.03937     12.23041      3.02827         0.024652     -0.000461     -0.000574
     16.98086     12.17112     12.06068        -0.000685      0.006149     -0.004853
      7.94098      5.54888      5.61726        -0.022469     -0.019719      0.024016
      7.95623      5.48270     14.68191         0.000369     -0.005387     -0.000404
      7.90603     14.52191      5.55654        -0.016817     -0.026336      0.028645
      7.92169     14.45588     14.62191         0.001881     -0.003178     -0.003076
     17.01875      5.50829      5.60446         0.002175      0.001881      0.001386
     16.96708      5.45490     14.62998        -0.001981     -0.008416      0.007252
     16.98420     14.48157      5.54452         0.001391      0.003416      0.000356
     16.93251     14.42818     14.56987        -0.003323     -0.007924      0.007680
      0.89418      5.58898      3.23362        -0.007760      0.009026      0.008199
      0.84805      5.52695     12.26309        -0.008931     -0.003368      0.003892
      0.85968     14.56245      3.17365        -0.011648      0.006090      0.006080
      0.81348     14.50016     12.20312        -0.009625     -0.002074      0.004438
      9.90668      5.54249      3.20057         0.013975     -0.015807     -0.007406
      9.85210      5.49463     12.20488         0.011594     -0.007953     -0.004160
      9.87165     14.51560      3.14138         0.026703     -0.017434     -0.012436
      9.81744     14.46792     12.14452         0.010198     -0.006464     -0.002281
      0.78792      3.23864      5.76165        -0.010894     -0.015785     -0.007937
      0.73599      3.17318     14.78551        -0.015256     -0.011374     -0.005391
      0.75325     12.21191      5.70198        -0.009161     -0.018944     -0.011865
      0.70133     12.14654     14.72543        -0.014975     -0.011606     -0.004792
      9.85754      3.21873      5.65712         0.018360      0.003630      0.003451
      9.74193      3.14152     14.73625         0.002214     -0.007935     -0.006816
      9.82320     12.19192      5.59844         0.010515     -0.004187     -0.006977
      9.70725     12.11471     14.67605         0.003681     -0.008263     -0.007404
      3.27140      7.90513      3.29461         0.006520     -0.011511     -0.013979
      3.21191      7.83932     12.29942        -0.001013     -0.003743     -0.000469
      3.23650     16.87841      3.23396         0.003646     -0.006123     -0.010319
      3.17700     16.81264     12.23957         0.001978      0.000270     -0.003035
     12.26694      7.84479      3.24188        -0.010717      0.010198      0.014459
     12.20963      7.83120     12.23580        -0.009011     -0.003149      0.010809
     12.23182     16.81905      3.18196        -0.005511     -0.002160      0.009069
     12.17482     16.80475     12.17558        -0.006175     -0.000225      0.008885
      5.76115      8.05688      5.60559         0.002394      0.013809     -0.006853
      5.68342      7.95746     14.61262        -0.010897     -0.006994      0.014938
      5.72660     17.03007      5.54503        -0.004118      0.017102      0.000100
      5.64889     16.93131     14.55298        -0.009872     -0.007666      0.012889
     14.75548      7.97609      5.53252        -0.010902      0.004475      0.012899
     14.68136      7.92372     14.55061         0.007548     -0.016254     -0.006505
     14.72119     16.94984      5.47298        -0.010877      0.009044      0.011902
     14.64679     16.89742     14.49070         0.007327     -0.014738     -0.007560
      3.27787      0.94376      5.67393         0.017731     -0.007358      0.020184
      3.24386      0.88035     14.68777         0.014057     -0.000909      0.007611
      3.24340      9.91735      5.61381         0.019353     -0.004206      0.022003
      3.20955      9.85402     14.62749         0.012925      0.000580      0.007947
     12.25891      0.85884      5.64800         0.010803      0.021590      0.008751
     12.23726      0.84388     14.65034         0.004070      0.002259     -0.002616
     12.22430      9.83353      5.58881         0.006916      0.006543     -0.000763
     12.20269      9.81771     14.59026         0.004058      0.002402     -0.002013
      5.73198      0.82545      3.25538        -0.008266     -0.001254     -0.000462
      5.69108      0.72017     12.25574         0.002108      0.001066      0.001850
      5.69735      9.79926      3.19543        -0.006314      0.000521      0.001017
      5.65664      9.69399     12.19576         0.000787      0.002494      0.001062
     14.73515      0.76036      3.20577         0.004954      0.008848     -0.006302
     14.68947      0.71060     12.21871         0.004527      0.008617     -0.000306
     14.70051      9.73437      3.14605         0.003499      0.006337     -0.008779
     14.65483      9.68446     12.15871         0.005933      0.006579      0.001942
      7.68759      7.74489      3.50395        -0.019694      0.006013     -0.005428
      7.63876      7.64106     12.55835         0.004650     -0.003530     -0.000901
      7.65285     16.71816      3.44471        -0.015420      0.004068     -0.018719
      7.60394     16.61429     12.49841         0.006331     -0.002536      0.001427
     16.70378      7.67604      3.47241         0.018043     -0.001710     -0.014657
     16.64840      7.61809     12.50191        -0.010019     -0.000169     -0.008558
     16.66943     16.64971      3.41253         0.015847     -0.001384     -0.014779
     16.61394     16.59165     12.44193        -0.009663     -0.000461     -0.009085
      1.17439      1.17465      3.37607        -0.006533     -0.010278     -0.006930
      1.11862      1.10888     12.39942        -0.000821     -0.007626     -0.001560
      1.13955     10.14778      3.31645        -0.005607     -0.007939     -0.011532
      1.08404     10.08235     12.33928        -0.001957     -0.006125     -0.000977
     10.15686      1.09838      3.29610         0.014544      0.000468     -0.024954
     10.11673      1.08132     12.34934         0.000187      0.000234      0.004800
     10.12128     10.07195      3.23507         0.015253     -0.003725     -0.005633
     10.08184     10.05455     12.28884        -0.002290      0.001030      0.007234
      1.08662      7.79476      5.49509        -0.007767     -0.003571      0.016667
      1.03879      7.73796     14.51515        -0.000402      0.001638      0.006293
      1.05242     16.76790      5.43513        -0.008998     -0.002041      0.015417
      1.00425     16.71117     14.45528         0.000523      0.003514      0.004860
     10.04144      7.75875      5.47253         0.015792      0.002802      0.021199
     10.04480      7.69768     14.46254        -0.003233     -0.006689     -0.020441
     10.00743     16.73164      5.41188         0.018430      0.008224      0.038130
     10.01041     16.67077     14.40212        -0.002421     -0.004949     -0.017805
      7.69966      1.16224      5.31037        -0.013622      0.008757      0.001667
      7.61347      1.09610     14.32035        -0.007148      0.000602     -0.014832
      7.66523     10.13583      5.25092        -0.015865      0.007021     -0.004107
      7.57904     10.06938     14.26029        -0.005967      0.004713     -0.013603
     16.68573      1.11561      5.25044        -0.003688     -0.000227     -0.007511
     16.62956      1.05381     14.27648        -0.008074     -0.002095     -0.004468
     16.65065     10.08936      5.19046        -0.000133     -0.000533     -0.007677
     16.59468     10.02753     14.21625        -0.006394     -0.001899     -0.001393
      3.62027      7.56890      7.65423         0.020676      0.014050     -0.019981
      3.55220      7.55463     16.71739        -0.007486      0.018559     -0.017638
      3.58582     16.54190      7.59409         0.019842      0.013607     -0.016758
      3.51764     16.52798     16.65748        -0.009103      0.019830     -0.020112
     12.63048      7.56028      7.65334        -0.014086     -0.018662      0.005078
     12.56057      7.51548     16.66673        -0.004344     -0.002304     -0.001906
     12.59539     16.53379      7.59375        -0.007166     -0.009455     -0.000080
     12.52597     16.48858     16.60646        -0.001633     -0.003743      0.001998
      3.35389      1.15093      1.17569        -0.005778     -0.005843      0.001214
      3.28217      1.05965     10.18115         0.010224     -0.007120     -0.002396
      3.31993     10.12401      1.11552        -0.013677     -0.003750      0.002686
      3.24754     10.03307     10.12067         0.008413     -0.008153      0.000028
     12.35700      1.10133      1.12075        -0.013891     -0.006017      0.005527
     12.28780      1.04031     10.11549         0.001747     -0.002894      0.002035
     12.32200     10.07492      1.06049        -0.007893     -0.007747      0.006006
     12.25197     10.01340     10.05515         0.013405     -0.003142     -0.001494
      5.49138      1.09473      7.89746        -0.006697     -0.009671     -0.013333
      5.46080      1.03127     16.90579         0.011039      0.005952      0.001590
      5.45692     10.06850      7.83790        -0.003822     -0.011716     -0.016645
      5.42603     10.00463     16.84587         0.013729      0.005567      0.000933
     14.50333      1.08587      7.79779        -0.013172     -0.001091      0.002890
     14.46579      0.99770     16.84636         0.012541      0.001835      0.008532
     14.46918     10.05932      7.73731        -0.016302      0.002610      0.009630
     14.43157      9.97059     16.78677         0.010833      0.003613      0.007984
      5.36790      7.69350      1.08900         0.003395      0.004013      0.008867
      5.33241      7.61981     10.08540        -0.003502     -0.018243     -0.014350
      5.33348     16.66707      1.02883        -0.000143      0.002849      0.007000
      5.29776     16.59269     10.02550        -0.004460     -0.016383     -0.012767
     14.37714      7.64489      1.03967         0.006138     -0.009081     -0.009732
     14.35031      7.60634     10.04966        -0.011877     -0.017968     -0.000231
     14.34243     16.61836      0.97961         0.006296     -0.007311     -0.008641
     14.31533     16.57919      9.99016        -0.006281     -0.013464     -0.002618
      7.74180      3.47349      7.73426        -0.013335      0.011664     -0.005582
      7.68562      3.47589     16.71636        -0.015140      0.003759      0.015165
      7.70769     12.44704      7.67423        -0.033443     -0.009025      0.007581
      7.65099     12.44926     16.65642        -0.014894      0.002960      0.015216
     16.74711      3.49573      7.63978        -0.007114     -0.011070      0.011209
     16.69206      3.44232     16.66025        -0.002902     -0.001985      0.003877
     16.71243     12.46913      7.57991        -0.004514     -0.011576      0.009118
     16.65746     12.41559     16.60032        -0.001114     -0.001535      0.002720
      1.15987      3.46863      1.23324         0.000625      0.014872     -0.011949
      1.10705      3.40423     10.26224        -0.013826      0.004254      0.000481
      1.12523     12.44211      1.17301         0.000526      0.013014     -0.009903
      1.07259     12.37774     10.20227        -0.013194      0.002045      0.000852
     10.15711      3.42743      1.18648         0.008840      0.007108     -0.001917
     10.09818      3.36944     10.20115         0.000219     -0.005896      0.011859
     10.12261     12.40114      1.12628         0.010838      0.006019     -0.002201
     10.06320     12.34199     10.14132         0.000503      0.004220      0.007599
      7.91599      5.40983      1.15250        -0.011098      0.006962     -0.002401
      7.86643      5.33550     10.15843         0.009101      0.002356      0.019631
      7.88138     14.38321      1.09314        -0.009533      0.005288     -0.004842
      7.83167     14.30875     10.09832         0.007277     -0.001321      0.020066
     16.92008      5.37056      1.09231        -0.001832      0.000508     -0.006357
     16.87220      5.30543     10.12161         0.008725      0.000105      0.009367
     16.88524     14.34377      1.03237        -0.000572      0.004056     -0.005904
     16.83743     14.27833     10.06157         0.011425      0.007553      0.011336
      1.06912      5.34533      7.71123        -0.011142      0.000602     -0.000529
      1.02557      5.28013     16.72835        -0.011191     -0.004257     -0.002100
      1.03475     14.31839      7.65108        -0.011236      0.002849      0.000182
      0.99085     14.25361     16.66825        -0.010896     -0.005617     -0.001867
     10.06417      5.36780      7.72040        -0.006376     -0.007828     -0.033441
     10.02461      5.24796     16.68596         0.002663     -0.021531     -0.004225
     10.02974     14.34175      7.66003        -0.021542     -0.023196     -0.039978
      9.99016     14.22113     16.62580         0.001715     -0.019051     -0.006385
      8.90330      4.41427      6.67429         0.006448     -0.013273      0.026462
      8.86750     13.38683      6.61447         0.030645      0.021618      0.018051
 -----------------------------------------------------------------------------------
    total drift:                                0.094275     -0.126293      0.059030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.11377358 eV

  energy  without entropy=    -2609.04403947  energy(sigma->0) =    -2609.07890652
 
 d Force = 0.1236594E-02[ 0.194E-04, 0.245E-02]  d Energy = 0.1135015E-02 0.102E-03
 d Force = 0.3751606E+01[ 0.377E+01, 0.373E+01]  d Ewald  = 0.8373364E+01-0.462E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0638: real time    1.1379


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time  105.3540: real time  312.5776
    FEWALD:  cpu time    0.0290: real time    0.0303
    GENKIN:  cpu time    0.1130: real time    0.1136
    ORTHCH:  cpu time  127.0857: real time  129.1130
    CHARGE:  cpu time   15.0897: real time   15.1243
     LOOP+:  cpu time12743.0338: real time13210.7251


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0228: real time    1.0310
    SETDIJ:  cpu time    0.0660: real time    0.0672
    TRIAL :  cpu time  492.9851: real time  502.7099
    CORREC:  cpu time  114.9435: real time  120.6565
    CHARGE:  cpu time   15.2077: real time   15.2343
    --------------------------------------------
      LOOP:  cpu time  624.9560: real time  640.4358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3407395E+00  (-0.1774049E+00)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9333238 magnetization     201.5121837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123271.76506150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.60492128
  PAW double counting   =    309788.03904858  -316197.45987291
  entropy T*S    EENTRO =        -0.06673664
  eigenvalues    EBANDS =    -40481.03253466
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.77296800 eV

  energy without entropy =    -2608.70623136  energy(sigma->0) =    -2608.73959968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0328: real time    1.0407
    SETDIJ:  cpu time    0.0670: real time    0.0666
    TRIAL :  cpu time  492.4541: real time  501.0547
    CORREC:  cpu time  114.9525: real time  120.7279
    CHARGE:  cpu time   15.1267: real time   15.1521
    --------------------------------------------
      LOOP:  cpu time  623.6642: real time  638.0929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1792860E+00  (-0.6130614E-01)
 number of electron    2882.0000138 magnetization     318.0000061
 augmentation part      857.9252394 magnetization     201.5108437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123255.82825477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.96608059
  PAW double counting   =    309756.04121044  -316163.36357338
  entropy T*S    EENTRO =        -0.06893332
  eigenvalues    EBANDS =    -40498.61124553
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.95225398 eV

  energy without entropy =    -2608.88332066  energy(sigma->0) =    -2608.91778732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0259
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  488.5777: real time  500.9342
    CORREC:  cpu time  114.7466: real time  120.3539
    CHARGE:  cpu time   15.1597: real time   15.1839
    --------------------------------------------
      LOOP:  cpu time  619.5898: real time  637.6296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6067421E-01  (-0.5480789E-01)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9530038 magnetization     201.5121629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123253.17706002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.86149512
  PAW double counting   =    309754.73922621  -316162.03797815
  entropy T*S    EENTRO =        -0.07058755
  eigenvalues    EBANDS =    -40501.23994333
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.01292819 eV

  energy without entropy =    -2608.94234064  energy(sigma->0) =    -2608.97763441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0258: real time    1.0349
    SETDIJ:  cpu time    0.0650: real time    0.0659
    TRIAL :  cpu time  495.7886: real time  502.4868
    CORREC:  cpu time  114.7935: real time  120.4145
    CHARGE:  cpu time   15.2027: real time   15.2274
    --------------------------------------------
      LOOP:  cpu time  626.8897: real time  639.2764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5480686E-01  (-0.2252282E-01)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9714959 magnetization     201.5133733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123256.62676085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.99237971
  PAW double counting   =    309768.16105632  -316176.37118502
  entropy T*S    EENTRO =        -0.06894149
  eigenvalues    EBANDS =    -40497.06290298
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.06773505 eV

  energy without entropy =    -2608.99879357  energy(sigma->0) =    -2609.03326431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0258: real time    1.0335
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  491.0923: real time  500.8228
    CORREC:  cpu time  114.9575: real time  120.5992
    CHARGE:  cpu time   15.1507: real time   15.2076
    --------------------------------------------
      LOOP:  cpu time  622.3024: real time  637.7776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2239363E-01  (-0.1019350E-01)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9761896 magnetization     201.5132153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123260.04791899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13703563
  PAW double counting   =    309776.22499141  -316184.81850574
  entropy T*S    EENTRO =        -0.06883253
  eigenvalues    EBANDS =    -40493.42705483
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09012868 eV

  energy without entropy =    -2609.02129615  energy(sigma->0) =    -2609.05571242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0286
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  489.5176: real time  501.4506
    CORREC:  cpu time  119.2009: real time  120.4382
    CHARGE:  cpu time   15.1837: real time   15.1912
    --------------------------------------------
      LOOP:  cpu time  625.0040: real time  638.2192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016060E-01  (-0.7776851E-02)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9747182 magnetization     201.5119690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123261.28183092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.20500872
  PAW double counting   =    309777.70396766  -316186.26314845
  entropy T*S    EENTRO =        -0.06980670
  eigenvalues    EBANDS =    -40492.30571907
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10028928 eV

  energy without entropy =    -2609.03048259  energy(sigma->0) =    -2609.06538593


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0228: real time    1.0292
    SETDIJ:  cpu time    0.0650: real time    0.0659
    TRIAL :  cpu time  492.8591: real time  502.6291
    CORREC:  cpu time  113.3038: real time  120.3453
    CHARGE:  cpu time   15.2417: real time   15.2496
    --------------------------------------------
      LOOP:  cpu time  622.4934: real time  639.3603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7784893E-02  (-0.3755491E-02)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9686736 magnetization     201.5101967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123261.34140425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.22939618
  PAW double counting   =    309775.84823129  -316184.20475506
  entropy T*S    EENTRO =        -0.06918328
  eigenvalues    EBANDS =    -40492.48000094
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10807418 eV

  energy without entropy =    -2609.03889090  energy(sigma->0) =    -2609.07348254


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0267
    SETDIJ:  cpu time    0.0660: real time    0.0669
    TRIAL :  cpu time  488.6407: real time  501.0692
    CORREC:  cpu time  110.5622: real time  120.5640
    CHARGE:  cpu time   15.1817: real time   15.1921
    --------------------------------------------
      LOOP:  cpu time  615.4894: real time  637.9649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3763418E-02  (-0.1591572E-02)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9673198 magnetization     201.5097487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123260.39813420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16965744
  PAW double counting   =    309771.52813162  -316179.72763874
  entropy T*S    EENTRO =        -0.06919964
  eigenvalues    EBANDS =    -40493.52493575
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11183759 eV

  energy without entropy =    -2609.04263796  energy(sigma->0) =    -2609.07723777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0258: real time    1.0333
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  493.8959: real time  501.0332
    CORREC:  cpu time  113.1298: real time  120.5435
    CHARGE:  cpu time   15.2047: real time   15.2413
    --------------------------------------------
      LOOP:  cpu time  623.3372: real time  637.9637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1588412E-02  (-0.1056427E-02)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9681507 magnetization     201.5097302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123260.14475198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14304047
  PAW double counting   =    309770.36569847  -316178.56559656
  entropy T*S    EENTRO =        -0.06974499
  eigenvalues    EBANDS =    -40493.75288209
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11342601 eV

  energy without entropy =    -2609.04368101  energy(sigma->0) =    -2609.07855351


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0270
    SETDIJ:  cpu time    0.0670: real time    0.0667
    TRIAL :  cpu time  492.6571: real time  500.8387
    CORREC:  cpu time  110.4202: real time  120.4587
    CHARGE:  cpu time   15.1327: real time   15.1836
    --------------------------------------------
      LOOP:  cpu time  619.3208: real time  637.6292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055376E-02  (-0.8949975E-03)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9704228 magnetization     201.5103467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123260.10364421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13451782
  PAW double counting   =    309770.44885980  -316178.70612368
  entropy T*S    EENTRO =        -0.06938734
  eigenvalues    EBANDS =    -40493.72861144
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11448138 eV

  energy without entropy =    -2609.04509404  energy(sigma->0) =    -2609.07978771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0255
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  490.3285: real time  501.2450
    CORREC:  cpu time  119.3829: real time  120.6573
    CHARGE:  cpu time   15.1167: real time   15.1546
    --------------------------------------------
      LOOP:  cpu time  625.9228: real time  638.2007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8960997E-03  (-0.4143577E-03)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9714897 magnetization     201.5106553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123260.38119546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14632755
  PAW double counting   =    309771.00718511  -316179.32789067
  entropy T*S    EENTRO =        -0.06943689
  eigenvalues    EBANDS =    -40493.40068199
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11537748 eV

  energy without entropy =    -2609.04594059  energy(sigma->0) =    -2609.08065904


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0288: real time    1.0352
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  491.7432: real time  501.4520
    CORREC:  cpu time  115.1525: real time  120.8566
    CHARGE:  cpu time   15.1897: real time   15.1987
    --------------------------------------------
      LOOP:  cpu time  623.1823: real time  638.6581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4143096E-03  (-0.2747977E-03)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9718204 magnetization     201.5107963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123260.43074352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.15667776
  PAW double counting   =    309771.15864603  -316179.49040155
  entropy T*S    EENTRO =        -0.06959998
  eigenvalues    EBANDS =    -40493.35079893
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11579179 eV

  energy without entropy =    -2609.04619181  energy(sigma->0) =    -2609.08099180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0348: real time    1.0427
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  490.1435: real time  501.8596
    CORREC:  cpu time  119.4598: real time  120.7307
    CHARGE:  cpu time   15.1207: real time   15.1322
    --------------------------------------------
      LOOP:  cpu time  625.8289: real time  638.8779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2747775E-03  (-0.1549124E-03)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9717182 magnetization     201.5108060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123260.37781605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16412317
  PAW double counting   =    309771.06360516  -316179.37912247
  entropy T*S    EENTRO =        -0.06951498
  eigenvalues    EBANDS =    -40493.42752171
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11606657 eV

  energy without entropy =    -2609.04655159  energy(sigma->0) =    -2609.08130908


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0138: real time    1.0241
    SETDIJ:  cpu time    0.0660: real time    0.0663
    TRIAL :  cpu time  490.8944: real time  501.8596
    CORREC:  cpu time  119.3789: real time  120.6387
    CHARGE:  cpu time   15.2067: real time   15.2153
    --------------------------------------------
      LOOP:  cpu time  626.5627: real time  638.8513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549167E-03  (-0.7295001E-04)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9716075 magnetization     201.5107458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123260.36902876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16579982
  PAW double counting   =    309770.98417434  -316179.28342466
  entropy T*S    EENTRO =        -0.06946768
  eigenvalues    EBANDS =    -40493.45449257
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11622149 eV

  energy without entropy =    -2609.04675381  energy(sigma->0) =    -2609.08148765


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0270
    SETDIJ:  cpu time    0.0660: real time    0.0660
    TRIAL :  cpu time  492.0932: real time  501.8621
    CORREC:  cpu time  115.2775: real time  120.7689
    EDDIAG:  cpu time   90.7402: real time   92.2093
    CHARGE:  cpu time   15.1627: real time   15.2018
    --------------------------------------------
      LOOP:  cpu time  714.3624: real time  731.1934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7290172E-04  (-0.5304952E-04)
 number of electron    2882.0000139 magnetization     318.0000061
 augmentation part      857.9714433 magnetization     201.5105914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9066.04018773
  Ewald energy   TEWEN  =   -170705.82017398
  -Hartree energ DENC   =   -123260.37981345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16459362
  PAW double counting   =    309771.00580247  -316179.30168683
  entropy T*S    EENTRO =        -0.06952991
  eigenvalues    EBANDS =    -40493.44598783
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11629439 eV

  energy without entropy =    -2609.04676448  energy(sigma->0) =    -2609.08152943


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.6709


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6816       2 -43.6551       3 -43.6831       4 -43.6545       5 -43.6932
       6 -43.7361       7 -43.6916       8 -43.7294       9 -46.0001      10 -46.0373
      11 -45.9999      12 -46.0374      13 -45.9412      14 -45.9231      15 -45.9429
      16 -45.9247      17 -46.0740      18 -45.8499      19 -46.0725      20 -45.8487
      21 -45.8495      22 -45.8285      23 -45.8469      24 -45.8273      25 -45.9040
      26 -45.8609      27 -45.9046      28 -45.8609      29 -46.0492      30 -45.8619
      31 -46.0460      32 -45.8643      33 -45.9027      34 -45.6708      35 -45.8990
      36 -45.6711      37 -45.6617      38 -45.6343      39 -45.6615      40 -45.6349
      41 -45.5657      42 -45.5301      43 -45.5663      44 -45.5309      45 -45.7220
      46 -45.5567      47 -45.7160      48 -45.5569      49 -45.6169      50 -45.6204
      51 -45.6164      52 -45.6197      53 -45.6662      54 -45.6399      55 -45.6664
      56 -45.6382      57 -45.6841      58 -45.6151      59 -45.6839      60 -45.6142
      61 -45.5627      62 -45.5884      63 -45.5630      64 -45.5865      65 -82.4172
      66 -82.3928      67 -82.4169      68 -82.3926      69 -82.4245      70 -82.4653
      71 -82.4243      72 -82.4596      73 -82.3929      74 -82.4830      75 -82.3928
      76 -82.4821      77 -82.3502      78 -82.3478      79 -82.3502      80 -82.3463
      81 -82.4712      82 -82.3945      83 -82.4685      84 -82.3938      85 -82.3696
      86 -82.3502      87 -82.3690      88 -82.3500      89 -82.3963      90 -82.3991
      91 -82.4008      92 -82.3999      93 -82.3754      94 -82.3597      95 -82.3760
      96 -82.3599      97 -82.3934      98 -82.3558      99 -82.3952     100 -82.3562
     101 -82.3031     102 -82.3250     103 -82.3056     104 -82.3271     105 -82.3962
     106 -82.3603     107 -82.3968     108 -82.3610     109 -82.3185     110 -82.3462
     111 -82.3215     112 -82.3471     113 -82.3792     114 -82.3052     115 -82.3774
     116 -82.3046     117 -82.3522     118 -82.3017     119 -82.3514     120 -82.2990
     121 -82.3684     122 -82.3472     123 -82.3663     124 -82.3470     125 -82.2403
     126 -82.3493     127 -82.2366     128 -82.3482     129 -76.4692     130 -76.3760
     131 -76.4684     132 -76.3770     133 -76.3479     134 -76.3419     135 -76.3490
     136 -76.3427     137 -76.4241     138 -76.4137     139 -76.4245     140 -76.4130
     141 -76.5068     142 -76.5160     143 -76.5060     144 -76.5157     145 -76.3794
     146 -76.3793     147 -76.3560     148 -76.3497     149 -76.3552     150 -76.3500
     151 -76.4434     152 -76.3815     153 -76.4439     154 -76.3817     155 -76.3897
     156 -76.3571     157 -76.3897     158 -76.3585     159 -71.2488     160 -71.2560
     161 -71.2487     162 -71.2556     163 -71.2899     164 -71.4239     165 -71.2894
     166 -71.4233     167 -71.2931     168 -71.2009     169 -71.2926     170 -71.2006
     171 -71.2600     172 -71.1979     173 -71.2598     174 -71.1980     175 -72.3806
     176 -72.3856     177 -72.3802     178 -72.3853     179 -72.4493     180 -72.3755
     181 -72.4453     182 -72.3757     183 -72.4524     184 -72.3238     185 -72.4526
     186 -72.3236     187 -72.3044     188 -72.2904     189 -72.3041     190 -72.2912
     191 -72.3752     192 -72.4392     193 -72.3748     194 -72.4392     195 -72.3416
     196 -72.3393     197 -72.3409     198 -72.3373     199 -72.3597     200 -72.3584
     201 -72.3607     202 -72.3592     203 -72.3558     204 -72.4539     205 -72.3567
     206 -72.4510     207 -72.4216     208 -72.3096     209 -72.4204     210 -72.3101
     211 -72.2759     212 -72.2543     213 -72.2757     214 -72.2544     215 -73.0393
     216 -72.2858     217 -73.0388     218 -72.2858     219 -72.2701     220 -72.2541
     221 -72.2703     222 -72.2543     223 -72.2812     224 -72.2625     225 -72.2813
     226 -72.2623     227 -72.3896     228 -72.3234     229 -72.3924     230 -72.3242
     231 -72.3192     232 -72.2992     233 -72.3188     234 -72.2990     235 -73.0760
     236 -72.3375     237 -73.0735     238 -72.3370     239 -72.3828     240 -72.3436
     241 -72.3829     242 -72.3434     243 -72.3315     244 -72.3464     245 -72.3345
     246 -72.3480     247 -72.4034     248 -72.3078     249 -72.4037     250 -72.3079
     251 -72.3059     252 -72.2872     253 -72.3078     254 -72.2879     255 -72.4083
     256 -72.3644     257 -72.4083     258 -72.3643     259 -72.4019     260 -72.3658
     261 -72.3983     262 -72.3645     263 -72.3731     264 -72.3303     265 -72.3732
     266 -72.3300     267 -72.3155     268 -72.2987     269 -72.3136     270 -72.2970
     271 -72.4243     272 -72.3381     273 -72.4259     274 -72.3388     275 -72.2909
     276 -72.2791     277 -72.2919     278 -72.2794     279 -72.3970     280 -72.3761
     281 -72.3964     282 -72.3758     283 -72.4863     284 -72.4168     285 -72.4818
     286 -72.4165     287 -72.3498     288 -72.3247     289 -72.3500     290 -72.3248
     291 -72.4154     292 -72.3561     293 -72.4203     294 -72.3575     295 -72.4675
     296 -72.3325     297 -72.4662     298 -72.3313     299 -72.3023     300 -72.2798
     301 -72.3017     302 -72.2797     303 -72.4124     304 -72.3316     305 -72.4130
     306 -72.3321     307 -72.3671     308 -72.3211     309 -72.3684     310 -72.3223
     311 -72.4085     312 -72.4011     313 -72.4082     314 -72.4008     315 -72.3751
     316 -72.3980     317 -72.3726     318 -72.3954     319 -72.4167     320 -72.3544
     321 -72.4168     322 -72.3540     323 -72.3505     324 -72.3323     325 -72.3483
     326 -72.3314     327 -72.3058     328 -72.3154     329 -72.3059     330 -72.3161
     331 -72.2512     332 -72.2745     333 -72.2523     334 -72.2760     335 -73.0902
     336 -72.3170     337 -73.0920     338 -72.3162     339 -72.2866     340 -72.2785
     341 -72.2853     342 -72.2785     343 -72.3975     344 -72.3882     345 -72.3974
     346 -72.3880     347 -72.4276     348 -72.5368     349 -72.4268     350 -72.5339
     351 -72.2943     352 -72.4145     353 -72.2948     354 -72.4144     355 -72.2401
     356 -72.2387     357 -72.2413     358 -72.2385     359 -72.2914     360 -72.2901
     361 -72.2918     362 -72.2908     363 -73.0502     364 -72.3038     365 -73.0459
     366 -72.3044     367 -79.0428     368 -79.0415
 
 
 
 E-fermi :   2.8585     XC(G=0):  -8.9795     alpha+bet : -9.3167


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0469      1.00000
      2     -55.0456      1.00000
      3     -54.1995      1.00000
      4     -54.1982      1.00000
      5     -54.1943      1.00000
      6     -54.1883      1.00000
      7     -54.1785      1.00000
      8     -54.1758      1.00000
      9     -54.1641      1.00000
     10     -54.1633      1.00000
     11     -54.1583      1.00000
     12     -54.1553      1.00000
     13     -54.1551      1.00000
     14     -54.1549      1.00000
     15     -54.1512      1.00000
     16     -54.1510      1.00000
     17     -54.1391      1.00000
     18     -54.1344      1.00000
     19     -54.1337      1.00000
     20     -54.1330      1.00000
     21     -54.1330      1.00000
     22     -54.1328      1.00000
     23     -54.1321      1.00000
     24     -54.1313      1.00000
     25     -54.1265      1.00000
     26     -54.1261      1.00000
     27     -54.1244      1.00000
     28     -54.1215      1.00000
     29     -54.1213      1.00000
     30     -54.1212      1.00000
     31     -54.1212      1.00000
     32     -54.1211      1.00000
     33     -54.1178      1.00000
     34     -54.1172      1.00000
     35     -54.1162      1.00000
     36     -54.1147      1.00000
     37     -54.1129      1.00000
     38     -54.1127      1.00000
     39     -54.1123      1.00000
     40     -54.1122      1.00000
     41     -54.1117      1.00000
     42     -54.1111      1.00000
     43     -54.1107      1.00000
     44     -54.1101      1.00000
     45     -54.1042      1.00000
     46     -54.1040      1.00000
     47     -54.1030      1.00000
     48     -54.1024      1.00000
     49     -54.0940      1.00000
     50     -54.0939      1.00000
     51     -54.0937      1.00000
     52     -54.0936      1.00000
     53     -54.0936      1.00000
     54     -54.0921      1.00000
     55     -54.0916      1.00000
     56     -54.0910      1.00000
     57     -54.0908      1.00000
     58     -54.0904      1.00000
     59     -54.0902      1.00000
     60     -54.0897      1.00000
     61     -54.0883      1.00000
     62     -54.0882      1.00000
     63     -54.0882      1.00000
     64     -54.0879      1.00000
     65     -54.0877      1.00000
     66     -54.0873      1.00000
     67     -54.0871      1.00000
     68     -54.0865      1.00000
     69     -54.0855      1.00000
     70     -54.0850      1.00000
     71     -54.0847      1.00000
     72     -54.0846      1.00000
     73     -54.0816      1.00000
     74     -54.0809      1.00000
     75     -54.0796      1.00000
     76     -54.0789      1.00000
     77     -54.0780      1.00000
     78     -54.0779      1.00000
     79     -54.0748      1.00000
     80     -54.0746      1.00000
     81     -54.0722      1.00000
     82     -54.0718      1.00000
     83     -54.0716      1.00000
     84     -54.0715      1.00000
     85     -54.0714      1.00000
     86     -54.0714      1.00000
     87     -54.0707      1.00000
     88     -54.0697      1.00000
     89     -54.0697      1.00000
     90     -54.0687      1.00000
     91     -54.0679      1.00000
     92     -54.0669      1.00000
     93     -54.0662      1.00000
     94     -54.0647      1.00000
     95     -54.0637      1.00000
     96     -54.0618      1.00000
     97     -54.0613      1.00000
     98     -54.0612      1.00000
     99     -54.0604      1.00000
    100     -54.0585      1.00000
    101     -54.0569      1.00000
    102     -54.0568      1.00000
    103     -54.0557      1.00000
    104     -54.0552      1.00000
    105     -54.0545      1.00000
    106     -54.0537      1.00000
    107     -54.0529      1.00000
    108     -54.0527      1.00000
    109     -54.0524      1.00000
    110     -54.0524      1.00000
    111     -54.0519      1.00000
    112     -54.0517      1.00000
    113     -54.0513      1.00000
    114     -54.0503      1.00000
    115     -54.0492      1.00000
    116     -54.0491      1.00000
    117     -54.0489      1.00000
    118     -54.0467      1.00000
    119     -54.0461      1.00000
    120     -54.0459      1.00000
    121     -54.0457      1.00000
    122     -54.0457      1.00000
    123     -54.0456      1.00000
    124     -54.0447      1.00000
    125     -54.0444      1.00000
    126     -54.0437      1.00000
    127     -54.0436      1.00000
    128     -54.0435      1.00000
    129     -54.0427      1.00000
    130     -54.0423      1.00000
    131     -54.0393      1.00000
    132     -54.0362      1.00000
    133     -54.0353      1.00000
    134     -54.0344      1.00000
    135     -54.0342      1.00000
    136     -54.0326      1.00000
    137     -54.0325      1.00000
    138     -54.0325      1.00000
    139     -54.0314      1.00000
    140     -54.0301      1.00000
    141     -54.0280      1.00000
    142     -54.0274      1.00000
    143     -54.0271      1.00000
    144     -54.0265      1.00000
    145     -54.0258      1.00000
    146     -54.0247      1.00000
    147     -54.0236      1.00000
    148     -54.0233      1.00000
    149     -54.0211      1.00000
    150     -54.0203      1.00000
    151     -54.0192      1.00000
    152     -54.0185      1.00000
    153     -54.0179      1.00000
    154     -54.0172      1.00000
    155     -54.0158      1.00000
    156     -54.0127      1.00000
    157     -54.0122      1.00000
    158     -54.0115      1.00000
    159     -54.0093      1.00000
    160     -54.0090      1.00000
    161     -54.0075      1.00000
    162     -54.0074      1.00000
    163     -54.0010      1.00000
    164     -54.0009      1.00000
    165     -53.9987      1.00000
    166     -53.9976      1.00000
    167     -53.9926      1.00000
    168     -53.9921      1.00000
    169     -53.9892      1.00000
    170     -53.9884      1.00000
    171     -53.9878      1.00000
    172     -53.9878      1.00000
    173     -53.9849      1.00000
    174     -53.9847      1.00000
    175     -53.9843      1.00000
    176     -53.9838      1.00000
    177     -53.9829      1.00000
    178     -53.9824      1.00000
    179     -53.9822      1.00000
    180     -53.9799      1.00000
    181     -53.9750      1.00000
    182     -53.9730      1.00000
    183     -53.9725      1.00000
    184     -53.9698      1.00000
    185     -53.9692      1.00000
    186     -53.9690      1.00000
    187     -53.9657      1.00000
    188     -53.9631      1.00000
    189     -53.9517      1.00000
    190     -53.9485      1.00000
    191     -53.9242      1.00000
    192     -53.9204      1.00000
    193     -53.8376      1.00000
    194     -53.8340      1.00000
    195     -38.6768      1.00000
    196     -38.6719      1.00000
    197     -38.6701      1.00000
    198     -38.6651      1.00000
    199     -38.6375      1.00000
    200     -38.6359      1.00000
    201     -38.6293      1.00000
    202     -38.6278      1.00000
    203     -38.6267      1.00000
    204     -38.6253      1.00000
    205     -38.6211      1.00000
    206     -38.6196      1.00000
    207     -38.6087      1.00000
    208     -38.6021      1.00000
    209     -38.5989      1.00000
    210     -38.5982      1.00000
    211     -38.5920      1.00000
    212     -38.5914      1.00000
    213     -38.5612      1.00000
    214     -38.5597      1.00000
    215     -38.5503      1.00000
    216     -38.5488      1.00000
    217     -38.5234      1.00000
    218     -38.5228      1.00000
    219     -37.2421      1.00000
    220     -37.2407      1.00000
    221     -37.2134      1.00000
    222     -37.2106      1.00000
    223     -37.1917      1.00000
    224     -37.1916      1.00000
    225     -37.1532      1.00000
    226     -37.1530      1.00000
    227     -37.0960      1.00000
    228     -37.0944      1.00000
    229     -37.0796      1.00000
    230     -37.0781      1.00000
    231     -37.0753      1.00000
    232     -37.0719      1.00000
    233     -37.0655      1.00000
    234     -37.0649      1.00000
    235     -37.0287      1.00000
    236     -37.0264      1.00000
    237     -37.0239      1.00000
    238     -37.0238      1.00000
    239     -37.0153      1.00000
    240     -37.0141      1.00000
    241     -37.0134      1.00000
    242     -37.0109      1.00000
    243     -36.9930      1.00000
    244     -36.9919      1.00000
    245     -36.9170      1.00000
    246     -36.9114      1.00000
    247     -36.8681      1.00000
    248     -36.8679      1.00000
    249     -36.8503      1.00000
    250     -36.8500      1.00000
    251     -36.8457      1.00000
    252     -36.8454      1.00000
    253     -36.8374      1.00000
    254     -36.8373      1.00000
    255     -36.8260      1.00000
    256     -36.8246      1.00000
    257     -36.8106      1.00000
    258     -36.8100      1.00000
    259     -36.8053      1.00000
    260     -36.8048      1.00000
    261     -36.8046      1.00000
    262     -36.8044      1.00000
    263     -36.7986      1.00000
    264     -36.7979      1.00000
    265     -36.7723      1.00000
    266     -36.7704      1.00000
    267     -36.7612      1.00000
    268     -36.7606      1.00000
    269     -36.7517      1.00000
    270     -36.7515      1.00000
    271     -36.7493      1.00000
    272     -36.7491      1.00000
    273     -36.7251      1.00000
    274     -36.7244      1.00000
    275     -31.4357      1.00000
    276     -31.4345      1.00000
    277     -31.4340      1.00000
    278     -31.4325      1.00000
    279     -31.3987      1.00000
    280     -31.3973      1.00000
    281     -18.5426      1.00000
    282     -18.5418      1.00000
    283     -18.5111      1.00000
    284     -18.5110      1.00000
    285     -18.4864      1.00000
    286     -18.4846      1.00000
    287     -18.4638      1.00000
    288     -18.4633      1.00000
    289     -18.4545      1.00000
    290     -18.4530      1.00000
    291     -18.4322      1.00000
    292     -18.4313      1.00000
    293     -18.4229      1.00000
    294     -18.4227      1.00000
    295     -18.4111      1.00000
    296     -18.4107      1.00000
    297     -18.3791      1.00000
    298     -18.3784      1.00000
    299     -18.3715      1.00000
    300     -18.3708      1.00000
    301     -18.3690      1.00000
    302     -18.3675      1.00000
    303     -18.3633      1.00000
    304     -18.3611      1.00000
    305     -18.3536      1.00000
    306     -18.3531      1.00000
    307     -18.3423      1.00000
    308     -18.3406      1.00000
    309     -18.3343      1.00000
    310     -18.3324      1.00000
    311     -18.3303      1.00000
    312     -18.3301      1.00000
    313     -18.3217      1.00000
    314     -18.3214      1.00000
    315     -18.3202      1.00000
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   1459       1.2224      1.00000
   1460       1.2376      1.00000
   1461       1.2433      1.00000
   1462       1.2452      1.00000
   1463       1.2608      1.00000
   1464       1.2644      1.00000
   1465       1.2660      1.00000
   1466       1.2778      1.00000
   1467       1.2809      1.00000
   1468       1.2883      1.00000
   1469       1.2941      1.00000
   1470       1.2994      1.00000
   1471       1.3098      1.00000
   1472       1.3107      1.00000
   1473       1.3167      1.00000
   1474       1.3237      1.00000
   1475       1.3270      1.00000
   1476       1.3322      1.00000
   1477       1.3377      1.00000
   1478       1.3401      1.00000
   1479       1.3508      1.00000
   1480       1.3607      1.00000
   1481       1.3645      1.00000
   1482       1.3656      1.00000
   1483       1.3726      1.00000
   1484       1.3758      1.00000
   1485       1.3821      1.00000
   1486       1.3842      1.00000
   1487       1.3942      1.00000
   1488       1.3975      1.00000
   1489       1.4030      1.00000
   1490       1.4045      1.00000
   1491       1.4102      1.00000
   1492       1.4159      1.00000
   1493       1.4232      1.00000
   1494       1.4299      1.00000
   1495       1.4316      1.00000
   1496       1.4362      1.00000
   1497       1.4375      1.00000
   1498       1.4378      1.00000
   1499       1.4475      1.00000
   1500       1.4502      1.00000
   1501       1.4574      1.00000
   1502       1.4577      1.00000
   1503       1.4643      1.00000
   1504       1.4665      1.00000
   1505       1.4669      1.00000
   1506       1.4735      1.00000
   1507       1.4781      1.00000
   1508       1.4884      1.00000
   1509       1.4911      1.00000
   1510       1.4955      1.00000
   1511       1.4960      1.00000
   1512       1.4990      1.00000
   1513       1.5025      1.00000
   1514       1.5046      1.00000
   1515       1.5084      1.00000
   1516       1.5154      1.00000
   1517       1.5184      1.00000
   1518       1.5188      1.00000
   1519       1.5288      1.00000
   1520       1.5290      1.00000
   1521       1.5319      1.00000
   1522       1.5361      1.00000
   1523       1.5411      1.00000
   1524       1.5475      1.00000
   1525       1.5504      1.00000
   1526       1.5516      1.00000
   1527       1.5576      1.00000
   1528       1.5636      1.00000
   1529       1.5689      1.00000
   1530       1.5775      1.00000
   1531       1.5783      1.00000
   1532       1.5858      1.00000
   1533       1.5903      1.00000
   1534       1.5945      1.00000
   1535       1.5976      1.00000
   1536       1.6017      1.00000
   1537       1.6069      1.00000
   1538       1.6153      1.00000
   1539       1.6200      1.00000
   1540       1.6221      1.00000
   1541       1.6277      1.00000
   1542       1.6360      1.00000
   1543       1.6425      1.00000
   1544       1.6438      1.00000
   1545       1.6521      1.00000
   1546       1.6551      1.00000
   1547       1.6602      1.00000
   1548       1.6692      1.00000
   1549       1.6786      1.00000
   1550       1.6898      1.00000
   1551       1.6924      1.00000
   1552       1.6941      1.00000
   1553       1.7323      1.00000
   1554       1.7472      1.00000
   1555       1.7493      1.00000
   1556       1.7566      1.00000
   1557       1.7751      1.00000
   1558       1.7859      1.00000
   1559       1.7862      1.00000
   1560       1.7987      1.00000
   1561       1.8152      1.00000
   1562       1.8245      1.00000
   1563       1.8322      1.00000
   1564       1.8464      1.00000
   1565       1.8537      1.00000
   1566       1.8609      1.00000
   1567       1.8715      1.00000
   1568       1.8774      1.00000
   1569       1.8985      1.00000
   1570       1.9007      1.00000
   1571       1.9018      1.00000
   1572       1.9073      1.00000
   1573       1.9192      1.00000
   1574       1.9238      1.00000
   1575       1.9282      1.00000
   1576       1.9299      1.00000
   1577       1.9582      1.00000
   1578       1.9646      1.00000
   1579       1.9764      1.00000
   1580       1.9937      1.00000
   1581       2.0074      1.00000
   1582       2.0091      1.00000
   1583       2.0133      1.00000
   1584       2.0232      1.00000
   1585       2.0903      1.00000
   1586       2.0918      1.00000
   1587       2.1046      1.00000
   1588       2.1094      1.00000
   1589       2.1279      1.00000
   1590       2.1341      1.00000
   1591       2.1567      1.00000
   1592       2.1586      1.00000
   1593       2.1720      1.00000
   1594       2.1767      1.00000
   1595       2.1783      1.00000
   1596       2.1851      1.00000
   1597       2.1919      1.00000
   1598       2.1935      1.00000
   1599       2.1956      1.00000
   1600       2.1987      1.00000
   1601       4.5134      0.00000
   1602       4.8538      0.00000
   1603       4.8652      0.00000
   1604       4.9146      0.00000
   1605       4.9176      0.00000
   1606       4.9269      0.00000
   1607       4.9695      0.00000
   1608       4.9711      0.00000
   1609       5.2978      0.00000
   1610       5.3087      0.00000
   1611       5.3154      0.00000
   1612       5.5990      0.00000
   1613       5.6323      0.00000
   1614       5.6357      0.00000
   1615       5.6601      0.00000
   1616       5.7663      0.00000
   1617       5.7915      0.00000
   1618       5.7921      0.00000
   1619       5.8608      0.00000
   1620       5.8735      0.00000
   1621       5.8838      0.00000
   1622       5.8913      0.00000
   1623       5.9086      0.00000
   1624       5.9459      0.00000
   1625       5.9666      0.00000
   1626       6.0187      0.00000
   1627       6.0273      0.00000
   1628       6.0680      0.00000
   1629       6.0956      0.00000
   1630       6.2650      0.00000
   1631       6.3267      0.00000
   1632       6.3310      0.00000
   1633       6.3844      0.00000
   1634       6.3919      0.00000
   1635       6.4056      0.00000
   1636       6.4104      0.00000
   1637       6.4248      0.00000
   1638       6.4363      0.00000
   1639       6.4382      0.00000
   1640       6.4437      0.00000
   1641       6.5747      0.00000
   1642       6.5932      0.00000
   1643       6.5967      0.00000
   1644       6.6246      0.00000
   1645       6.6427      0.00000
   1646       6.6516      0.00000
   1647       6.6586      0.00000
   1648       6.6897      0.00000
   1649       6.7081      0.00000
   1650       6.7230      0.00000
   1651       6.7377      0.00000
   1652       6.7504      0.00000
   1653       6.7842      0.00000
   1654       6.7862      0.00000
   1655       6.7930      0.00000
   1656       6.8153      0.00000
   1657       6.8327      0.00000
   1658       6.8549      0.00000
   1659       6.8789      0.00000
   1660       6.8836      0.00000
   1661       6.8923      0.00000
   1662       6.9103      0.00000
   1663       6.9154      0.00000
   1664       6.9269      0.00000
   1665       6.9383      0.00000
   1666       6.9466      0.00000
   1667       6.9510      0.00000
   1668       6.9574      0.00000
   1669       6.9676      0.00000
   1670       6.9694      0.00000
   1671       6.9847      0.00000
   1672       6.9887      0.00000
   1673       6.9956      0.00000
   1674       7.0110      0.00000
   1675       7.0481      0.00000
   1676       7.0596      0.00000
   1677       7.0965      0.00000
   1678       7.0987      0.00000
   1679       7.1148      0.00000
   1680       7.1272      0.00000
   1681       7.1285      0.00000
   1682       7.1364      0.00000
   1683       7.1483      0.00000
   1684       7.1524      0.00000
   1685       7.1585      0.00000
   1686       7.1711      0.00000
   1687       7.1795      0.00000
   1688       7.1900      0.00000
   1689       7.1922      0.00000
   1690       7.1951      0.00000
   1691       7.2039      0.00000
   1692       7.2098      0.00000
   1693       7.2177      0.00000
   1694       7.2292      0.00000
   1695       7.2300      0.00000
   1696       7.2377      0.00000
   1697       7.2402      0.00000
   1698       7.2473      0.00000
   1699       7.2480      0.00000
   1700       7.2567      0.00000
   1701       7.2599      0.00000
   1702       7.2700      0.00000
   1703       7.2734      0.00000
   1704       7.2801      0.00000
   1705       7.2842      0.00000
   1706       7.2908      0.00000
   1707       7.4243      0.00000
   1708       7.4321      0.00000
   1709       7.4526      0.00000
   1710       7.4612      0.00000
   1711       7.4748      0.00000
   1712       7.4804      0.00000
   1713       7.4956      0.00000
   1714       7.4968      0.00000
   1715       7.4978      0.00000
   1716       7.5068      0.00000
   1717       7.5142      0.00000
   1718       7.5235      0.00000
   1719       7.5247      0.00000
   1720       7.5408      0.00000
   1721       7.5549      0.00000
   1722       7.5667      0.00000
   1723       7.5685      0.00000
   1724       7.5756      0.00000
   1725       7.5848      0.00000
   1726       7.5895      0.00000
   1727       7.5961      0.00000
   1728       7.5994      0.00000
   1729       7.6106      0.00000
   1730       7.6135      0.00000
   1731       7.6241      0.00000
   1732       7.6262      0.00000
   1733       7.6493      0.00000
   1734       7.6509      0.00000
   1735       7.6597      0.00000
   1736       7.6688      0.00000
   1737       7.6766      0.00000
   1738       7.6793      0.00000
   1739       7.6882      0.00000
   1740       7.6916      0.00000
   1741       7.7002      0.00000
   1742       7.7051      0.00000
   1743       7.7125      0.00000
   1744       7.7235      0.00000
   1745       7.7439      0.00000
   1746       7.7516      0.00000
   1747       7.7670      0.00000
   1748       7.7915      0.00000
   1749       7.7942      0.00000
   1750       7.7997      0.00000
   1751       7.8067      0.00000
   1752       7.8087      0.00000
   1753       7.8342      0.00000
   1754       7.8431      0.00000
   1755       7.8911      0.00000
   1756       7.9063      0.00000
   1757       7.9226      0.00000
   1758       7.9450      0.00000
   1759       7.9795      0.00000
   1760       7.9854      0.00000
   1761       8.0064      0.00000
   1762       8.0085      0.00000
   1763       8.0271      0.00000
   1764       8.0302      0.00000
   1765       8.0373      0.00000
   1766       8.0532      0.00000
   1767       8.0573      0.00000
   1768       8.0634      0.00000
   1769       8.0654      0.00000
   1770       8.0722      0.00000
   1771       8.0811      0.00000
   1772       8.0851      0.00000
   1773       8.1081      0.00000
   1774       8.1170      0.00000
   1775       8.1333      0.00000
   1776       8.1421      0.00000
   1777       8.1487      0.00000
   1778       8.1543      0.00000
   1779       8.1584      0.00000
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   1781       8.1758      0.00000
   1782       8.1826      0.00000
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   1784       8.2052      0.00000
   1785       8.2146      0.00000
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   1788       8.2429      0.00000
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   1790       8.2528      0.00000
   1791       8.2583      0.00000
   1792       8.2678      0.00000
   1793       8.2710      0.00000
   1794       8.2804      0.00000
   1795       8.2933      0.00000
   1796       8.3037      0.00000
   1797       8.3059      0.00000
   1798       8.3134      0.00000
   1799       8.3160      0.00000
   1800       8.3232      0.00000
   1801       8.3257      0.00000
   1802       8.3359      0.00000
   1803       8.3433      0.00000
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   1805       8.3503      0.00000
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   1811       8.4050      0.00000
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   1813       8.4219      0.00000
   1814       8.4334      0.00000
   1815       8.4432      0.00000
   1816       8.4483      0.00000
   1817       8.4541      0.00000
   1818       8.4615      0.00000
   1819       8.4698      0.00000
   1820       8.4751      0.00000
   1821       8.4877      0.00000
   1822       8.4968      0.00000
   1823       8.5137      0.00000
   1824       8.5227      0.00000
   1825       8.5331      0.00000
   1826       8.5484      0.00000
   1827       8.5553      0.00000
   1828       8.5653      0.00000
   1829       8.5765      0.00000
   1830       8.5881      0.00000
   1831       8.5962      0.00000
   1832       8.6148      0.00000
   1833       8.6436      0.00000
   1834       8.6601      0.00000
   1835       8.6704      0.00000
   1836       8.6768      0.00000
   1837       8.6855      0.00000
   1838       8.6929      0.00000
   1839       8.7037      0.00000
   1840       8.7102      0.00000
   1841       8.7233      0.00000
   1842       8.7314      0.00000
   1843       8.7395      0.00000
   1844       8.7461      0.00000
   1845       8.7566      0.00000
   1846       8.7709      0.00000
   1847       8.7777      0.00000
   1848       8.7801      0.00000
   1849       8.7932      0.00000
   1850       8.8112      0.00000
   1851       8.8211      0.00000
   1852       8.8332      0.00000
   1853       8.8408      0.00000
   1854       8.8548      0.00000
   1855       8.8619      0.00000
   1856       8.8708      0.00000
   1857       8.8852      0.00000
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   1859       8.9083      0.00000
   1860       8.9201      0.00000
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   1870       9.0190      0.00000
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   1886       9.1931      0.00000
   1887       9.2062      0.00000
   1888       9.2295      0.00000
   1889       9.2386      0.00000
   1890       9.2597      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0469      1.00000
      2     -55.0456      1.00000
      3     -54.1995      1.00000
      4     -54.1982      1.00000
      5     -54.1943      1.00000
      6     -54.1883      1.00000
      7     -54.1785      1.00000
      8     -54.1758      1.00000
      9     -54.1641      1.00000
     10     -54.1633      1.00000
     11     -54.1583      1.00000
     12     -54.1553      1.00000
     13     -54.1551      1.00000
     14     -54.1549      1.00000
     15     -54.1512      1.00000
     16     -54.1510      1.00000
     17     -54.1391      1.00000
     18     -54.1344      1.00000
     19     -54.1337      1.00000
     20     -54.1330      1.00000
     21     -54.1330      1.00000
     22     -54.1328      1.00000
     23     -54.1321      1.00000
     24     -54.1313      1.00000
     25     -54.1265      1.00000
     26     -54.1261      1.00000
     27     -54.1244      1.00000
     28     -54.1215      1.00000
     29     -54.1213      1.00000
     30     -54.1212      1.00000
     31     -54.1212      1.00000
     32     -54.1211      1.00000
     33     -54.1178      1.00000
     34     -54.1172      1.00000
     35     -54.1162      1.00000
     36     -54.1147      1.00000
     37     -54.1129      1.00000
     38     -54.1127      1.00000
     39     -54.1123      1.00000
     40     -54.1122      1.00000
     41     -54.1117      1.00000
     42     -54.1111      1.00000
     43     -54.1107      1.00000
     44     -54.1101      1.00000
     45     -54.1042      1.00000
     46     -54.1040      1.00000
     47     -54.1030      1.00000
     48     -54.1024      1.00000
     49     -54.0940      1.00000
     50     -54.0939      1.00000
     51     -54.0937      1.00000
     52     -54.0936      1.00000
     53     -54.0936      1.00000
     54     -54.0921      1.00000
     55     -54.0916      1.00000
     56     -54.0910      1.00000
     57     -54.0908      1.00000
     58     -54.0904      1.00000
     59     -54.0902      1.00000
     60     -54.0897      1.00000
     61     -54.0883      1.00000
     62     -54.0882      1.00000
     63     -54.0882      1.00000
     64     -54.0879      1.00000
     65     -54.0877      1.00000
     66     -54.0873      1.00000
     67     -54.0871      1.00000
     68     -54.0865      1.00000
     69     -54.0855      1.00000
     70     -54.0850      1.00000
     71     -54.0847      1.00000
     72     -54.0846      1.00000
     73     -54.0816      1.00000
     74     -54.0809      1.00000
     75     -54.0796      1.00000
     76     -54.0789      1.00000
     77     -54.0780      1.00000
     78     -54.0779      1.00000
     79     -54.0748      1.00000
     80     -54.0746      1.00000
     81     -54.0722      1.00000
     82     -54.0718      1.00000
     83     -54.0716      1.00000
     84     -54.0715      1.00000
     85     -54.0714      1.00000
     86     -54.0713      1.00000
     87     -54.0707      1.00000
     88     -54.0697      1.00000
     89     -54.0697      1.00000
     90     -54.0687      1.00000
     91     -54.0679      1.00000
     92     -54.0669      1.00000
     93     -54.0662      1.00000
     94     -54.0647      1.00000
     95     -54.0637      1.00000
     96     -54.0618      1.00000
     97     -54.0613      1.00000
     98     -54.0612      1.00000
     99     -54.0604      1.00000
    100     -54.0585      1.00000
    101     -54.0569      1.00000
    102     -54.0568      1.00000
    103     -54.0557      1.00000
    104     -54.0552      1.00000
    105     -54.0545      1.00000
    106     -54.0537      1.00000
    107     -54.0529      1.00000
    108     -54.0527      1.00000
    109     -54.0524      1.00000
    110     -54.0524      1.00000
    111     -54.0519      1.00000
    112     -54.0517      1.00000
    113     -54.0513      1.00000
    114     -54.0503      1.00000
    115     -54.0492      1.00000
    116     -54.0491      1.00000
    117     -54.0489      1.00000
    118     -54.0467      1.00000
    119     -54.0461      1.00000
    120     -54.0459      1.00000
    121     -54.0457      1.00000
    122     -54.0457      1.00000
    123     -54.0456      1.00000
    124     -54.0447      1.00000
    125     -54.0444      1.00000
    126     -54.0437      1.00000
    127     -54.0436      1.00000
    128     -54.0435      1.00000
    129     -54.0427      1.00000
    130     -54.0423      1.00000
    131     -54.0393      1.00000
    132     -54.0362      1.00000
    133     -54.0353      1.00000
    134     -54.0344      1.00000
    135     -54.0342      1.00000
    136     -54.0326      1.00000
    137     -54.0325      1.00000
    138     -54.0325      1.00000
    139     -54.0314      1.00000
    140     -54.0301      1.00000
    141     -54.0280      1.00000
    142     -54.0274      1.00000
    143     -54.0271      1.00000
    144     -54.0265      1.00000
    145     -54.0258      1.00000
    146     -54.0247      1.00000
    147     -54.0236      1.00000
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   1706       7.2916      0.00000
   1707       7.4306      0.00000
   1708       7.4379      0.00000
   1709       7.4403      0.00000
   1710       7.4540      0.00000
   1711       7.4808      0.00000
   1712       7.4813      0.00000
   1713       7.4870      0.00000
   1714       7.4924      0.00000
   1715       7.5030      0.00000
   1716       7.5124      0.00000
   1717       7.5175      0.00000
   1718       7.5206      0.00000
   1719       7.5273      0.00000
   1720       7.5387      0.00000
   1721       7.5429      0.00000
   1722       7.5447      0.00000
   1723       7.5577      0.00000
   1724       7.5765      0.00000
   1725       7.5775      0.00000
   1726       7.5904      0.00000
   1727       7.5918      0.00000
   1728       7.6102      0.00000
   1729       7.6116      0.00000
   1730       7.6227      0.00000
   1731       7.6333      0.00000
   1732       7.6362      0.00000
   1733       7.6479      0.00000
   1734       7.6514      0.00000
   1735       7.6575      0.00000
   1736       7.6684      0.00000
   1737       7.6715      0.00000
   1738       7.6754      0.00000
   1739       7.6812      0.00000
   1740       7.6870      0.00000
   1741       7.6964      0.00000
   1742       7.7172      0.00000
   1743       7.7209      0.00000
   1744       7.7261      0.00000
   1745       7.7375      0.00000
   1746       7.7391      0.00000
   1747       7.7513      0.00000
   1748       7.7531      0.00000
   1749       7.7646      0.00000
   1750       7.7888      0.00000
   1751       7.8079      0.00000
   1752       7.8117      0.00000
   1753       7.8231      0.00000
   1754       7.8724      0.00000
   1755       7.9220      0.00000
   1756       7.9316      0.00000
   1757       7.9529      0.00000
   1758       7.9588      0.00000
   1759       7.9863      0.00000
   1760       7.9906      0.00000
   1761       8.0118      0.00000
   1762       8.0167      0.00000
   1763       8.0233      0.00000
   1764       8.0321      0.00000
   1765       8.0430      0.00000
   1766       8.0557      0.00000
   1767       8.0579      0.00000
   1768       8.0716      0.00000
   1769       8.0823      0.00000
   1770       8.0839      0.00000
   1771       8.0973      0.00000
   1772       8.1047      0.00000
   1773       8.1159      0.00000
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   1775       8.1314      0.00000
   1776       8.1344      0.00000
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   1779       8.1579      0.00000
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   1791       8.2500      0.00000
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   1793       8.2610      0.00000
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   1890       9.2488      0.00000

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   1538       1.6107      1.00000
   1539       1.6195      1.00000
   1540       1.6214      1.00000
   1541       1.6268      1.00000
   1542       1.6355      1.00000
   1543       1.6360      1.00000
   1544       1.6449      1.00000
   1545       1.6553      1.00000
   1546       1.6592      1.00000
   1547       1.6605      1.00000
   1548       1.6683      1.00000
   1549       1.6834      1.00000
   1550       1.6866      1.00000
   1551       1.6917      1.00000
   1552       1.6956      1.00000
   1553       1.7331      1.00000
   1554       1.7384      1.00000
   1555       1.7488      1.00000
   1556       1.7597      1.00000
   1557       1.7766      1.00000
   1558       1.7852      1.00000
   1559       1.7859      1.00000
   1560       1.7963      1.00000
   1561       1.8144      1.00000
   1562       1.8237      1.00000
   1563       1.8382      1.00000
   1564       1.8497      1.00000
   1565       1.8551      1.00000
   1566       1.8643      1.00000
   1567       1.8647      1.00000
   1568       1.8773      1.00000
   1569       1.8884      1.00000
   1570       1.8922      1.00000
   1571       1.9043      1.00000
   1572       1.9095      1.00000
   1573       1.9209      1.00000
   1574       1.9218      1.00000
   1575       1.9302      1.00000
   1576       1.9380      1.00000
   1577       1.9692      1.00000
   1578       1.9705      1.00000
   1579       1.9768      1.00000
   1580       1.9856      1.00000
   1581       2.0005      1.00000
   1582       2.0119      1.00000
   1583       2.0167      1.00000
   1584       2.0184      1.00000
   1585       2.0793      1.00000
   1586       2.0962      1.00000
   1587       2.1067      1.00000
   1588       2.1130      1.00000
   1589       2.1300      1.00000
   1590       2.1423      1.00000
   1591       2.1433      1.00000
   1592       2.1585      1.00000
   1593       2.1715      1.00000
   1594       2.1788      1.00000
   1595       2.1803      1.00000
   1596       2.1871      1.00000
   1597       2.1891      1.00000
   1598       2.1948      1.00000
   1599       2.1958      1.00000
   1600       2.1974      1.00000
   1601       4.5050      0.00000
   1602       4.8546      0.00000
   1603       4.8655      0.00000
   1604       4.9207      0.00000
   1605       4.9215      0.00000
   1606       4.9462      0.00000
   1607       4.9713      0.00000
   1608       4.9752      0.00000
   1609       5.2854      0.00000
   1610       5.2909      0.00000
   1611       5.3302      0.00000
   1612       5.5711      0.00000
   1613       5.5925      0.00000
   1614       5.6147      0.00000
   1615       5.6201      0.00000
   1616       5.7672      0.00000
   1617       5.8024      0.00000
   1618       5.8343      0.00000
   1619       5.8574      0.00000
   1620       5.8758      0.00000
   1621       5.8770      0.00000
   1622       5.9047      0.00000
   1623       5.9255      0.00000
   1624       5.9528      0.00000
   1625       6.0321      0.00000
   1626       6.0331      0.00000
   1627       6.0536      0.00000
   1628       6.0731      0.00000
   1629       6.1584      0.00000
   1630       6.2648      0.00000
   1631       6.3060      0.00000
   1632       6.3211      0.00000
   1633       6.3525      0.00000
   1634       6.3643      0.00000
   1635       6.3748      0.00000
   1636       6.3773      0.00000
   1637       6.4061      0.00000
   1638       6.4269      0.00000
   1639       6.4447      0.00000
   1640       6.4564      0.00000
   1641       6.5402      0.00000
   1642       6.5464      0.00000
   1643       6.5936      0.00000
   1644       6.6418      0.00000
   1645       6.6568      0.00000
   1646       6.6639      0.00000
   1647       6.6728      0.00000
   1648       6.6869      0.00000
   1649       6.6886      0.00000
   1650       6.7122      0.00000
   1651       6.7123      0.00000
   1652       6.7427      0.00000
   1653       6.8222      0.00000
   1654       6.8269      0.00000
   1655       6.8334      0.00000
   1656       6.8469      0.00000
   1657       6.8516      0.00000
   1658       6.8634      0.00000
   1659       6.8736      0.00000
   1660       6.8801      0.00000
   1661       6.8833      0.00000
   1662       6.8972      0.00000
   1663       6.9030      0.00000
   1664       6.9252      0.00000
   1665       6.9376      0.00000
   1666       6.9466      0.00000
   1667       6.9497      0.00000
   1668       6.9587      0.00000
   1669       6.9706      0.00000
   1670       6.9746      0.00000
   1671       6.9794      0.00000
   1672       6.9814      0.00000
   1673       6.9926      0.00000
   1674       6.9966      0.00000
   1675       7.0192      0.00000
   1676       7.0536      0.00000
   1677       7.0854      0.00000
   1678       7.0894      0.00000
   1679       7.1305      0.00000
   1680       7.1312      0.00000
   1681       7.1385      0.00000
   1682       7.1485      0.00000
   1683       7.1573      0.00000
   1684       7.1614      0.00000
   1685       7.1668      0.00000
   1686       7.1690      0.00000
   1687       7.1748      0.00000
   1688       7.1912      0.00000
   1689       7.1922      0.00000
   1690       7.2046      0.00000
   1691       7.2069      0.00000
   1692       7.2175      0.00000
   1693       7.2217      0.00000
   1694       7.2245      0.00000
   1695       7.2299      0.00000
   1696       7.2399      0.00000
   1697       7.2428      0.00000
   1698       7.2488      0.00000
   1699       7.2522      0.00000
   1700       7.2572      0.00000
   1701       7.2624      0.00000
   1702       7.2675      0.00000
   1703       7.2722      0.00000
   1704       7.2810      0.00000
   1705       7.2842      0.00000
   1706       7.2956      0.00000
   1707       7.4119      0.00000
   1708       7.4171      0.00000
   1709       7.4406      0.00000
   1710       7.4535      0.00000
   1711       7.4703      0.00000
   1712       7.4888      0.00000
   1713       7.4952      0.00000
   1714       7.4963      0.00000
   1715       7.5023      0.00000
   1716       7.5077      0.00000
   1717       7.5197      0.00000
   1718       7.5287      0.00000
   1719       7.5310      0.00000
   1720       7.5380      0.00000
   1721       7.5438      0.00000
   1722       7.5464      0.00000
   1723       7.5597      0.00000
   1724       7.5798      0.00000
   1725       7.5854      0.00000
   1726       7.5936      0.00000
   1727       7.6032      0.00000
   1728       7.6037      0.00000
   1729       7.6211      0.00000
   1730       7.6231      0.00000
   1731       7.6305      0.00000
   1732       7.6425      0.00000
   1733       7.6443      0.00000
   1734       7.6488      0.00000
   1735       7.6646      0.00000
   1736       7.6665      0.00000
   1737       7.6714      0.00000
   1738       7.6792      0.00000
   1739       7.6858      0.00000
   1740       7.6930      0.00000
   1741       7.7025      0.00000
   1742       7.7082      0.00000
   1743       7.7195      0.00000
   1744       7.7223      0.00000
   1745       7.7290      0.00000
   1746       7.7353      0.00000
   1747       7.7373      0.00000
   1748       7.7517      0.00000
   1749       7.7719      0.00000
   1750       7.7917      0.00000
   1751       7.7936      0.00000
   1752       7.8074      0.00000
   1753       7.8149      0.00000
   1754       7.8833      0.00000
   1755       7.9301      0.00000
   1756       7.9327      0.00000
   1757       7.9626      0.00000
   1758       7.9731      0.00000
   1759       7.9831      0.00000
   1760       7.9864      0.00000
   1761       8.0047      0.00000
   1762       8.0108      0.00000
   1763       8.0183      0.00000
   1764       8.0304      0.00000
   1765       8.0433      0.00000
   1766       8.0542      0.00000
   1767       8.0597      0.00000
   1768       8.0720      0.00000
   1769       8.0806      0.00000
   1770       8.0958      0.00000
   1771       8.0993      0.00000
   1772       8.1075      0.00000
   1773       8.1116      0.00000
   1774       8.1218      0.00000
   1775       8.1326      0.00000
   1776       8.1414      0.00000
   1777       8.1442      0.00000
   1778       8.1545      0.00000
   1779       8.1585      0.00000
   1780       8.1642      0.00000
   1781       8.1709      0.00000
   1782       8.1791      0.00000
   1783       8.1909      0.00000
   1784       8.1961      0.00000
   1785       8.2013      0.00000
   1786       8.2031      0.00000
   1787       8.2124      0.00000
   1788       8.2223      0.00000
   1789       8.2260      0.00000
   1790       8.2316      0.00000
   1791       8.2437      0.00000
   1792       8.2512      0.00000
   1793       8.2558      0.00000
   1794       8.2676      0.00000
   1795       8.2756      0.00000
   1796       8.2828      0.00000
   1797       8.2940      0.00000
   1798       8.2990      0.00000
   1799       8.3021      0.00000
   1800       8.3103      0.00000
   1801       8.3194      0.00000
   1802       8.3253      0.00000
   1803       8.3338      0.00000
   1804       8.3409      0.00000
   1805       8.3508      0.00000
   1806       8.3618      0.00000
   1807       8.3681      0.00000
   1808       8.3768      0.00000
   1809       8.3877      0.00000
   1810       8.3964      0.00000
   1811       8.3982      0.00000
   1812       8.4096      0.00000
   1813       8.4227      0.00000
   1814       8.4350      0.00000
   1815       8.4453      0.00000
   1816       8.4617      0.00000
   1817       8.4751      0.00000
   1818       8.4841      0.00000
   1819       8.4876      0.00000
   1820       8.5013      0.00000
   1821       8.5144      0.00000
   1822       8.5269      0.00000
   1823       8.5385      0.00000
   1824       8.5471      0.00000
   1825       8.5623      0.00000
   1826       8.5749      0.00000
   1827       8.5973      0.00000
   1828       8.6012      0.00000
   1829       8.6138      0.00000
   1830       8.6165      0.00000
   1831       8.6231      0.00000
   1832       8.6379      0.00000
   1833       8.6490      0.00000
   1834       8.6572      0.00000
   1835       8.6666      0.00000
   1836       8.6771      0.00000
   1837       8.6852      0.00000
   1838       8.6909      0.00000
   1839       8.6993      0.00000
   1840       8.7102      0.00000
   1841       8.7146      0.00000
   1842       8.7269      0.00000
   1843       8.7330      0.00000
   1844       8.7430      0.00000
   1845       8.7627      0.00000
   1846       8.7749      0.00000
   1847       8.7788      0.00000
   1848       8.7849      0.00000
   1849       8.7966      0.00000
   1850       8.8161      0.00000
   1851       8.8216      0.00000
   1852       8.8346      0.00000
   1853       8.8386      0.00000
   1854       8.8529      0.00000
   1855       8.8642      0.00000
   1856       8.8684      0.00000
   1857       8.8830      0.00000
   1858       8.8916      0.00000
   1859       8.9043      0.00000
   1860       8.9177      0.00000
   1861       8.9278      0.00000
   1862       8.9422      0.00000
   1863       8.9479      0.00000
   1864       8.9585      0.00000
   1865       8.9680      0.00000
   1866       8.9796      0.00000
   1867       8.9859      0.00000
   1868       8.9903      0.00000
   1869       9.0079      0.00000
   1870       9.0201      0.00000
   1871       9.0317      0.00000
   1872       9.0338      0.00000
   1873       9.0514      0.00000
   1874       9.0634      0.00000
   1875       9.0721      0.00000
   1876       9.0802      0.00000
   1877       9.0923      0.00000
   1878       9.1047      0.00000
   1879       9.1148      0.00000
   1880       9.1276      0.00000
   1881       9.1347      0.00000
   1882       9.1530      0.00000
   1883       9.1593      0.00000
   1884       9.1696      0.00000
   1885       9.1833      0.00000
   1886       9.1935      0.00000
   1887       9.2059      0.00000
   1888       9.2192      0.00000
   1889       9.2298      0.00000
   1890       9.2596      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9377      1.00000
      2     -54.9366      1.00000
      3     -49.7702      1.00000
      4     -49.7694      1.00000
      5     -49.7669      1.00000
      6     -49.7622      1.00000
      7     -49.7613      1.00000
      8     -49.7593      1.00000
      9     -49.7095      1.00000
     10     -49.7090      1.00000
     11     -49.7089      1.00000
     12     -49.7082      1.00000
     13     -49.7062      1.00000
     14     -49.7048      1.00000
     15     -49.6939      1.00000
     16     -49.6885      1.00000
     17     -49.6845      1.00000
     18     -49.6839      1.00000
     19     -49.6805      1.00000
     20     -49.6749      1.00000
     21     -49.6742      1.00000
     22     -49.6716      1.00000
     23     -49.6552      1.00000
     24     -49.6549      1.00000
     25     -49.6487      1.00000
     26     -49.6485      1.00000
     27     -49.6442      1.00000
     28     -49.6398      1.00000
     29     -49.6345      1.00000
     30     -49.6338      1.00000
     31     -49.6277      1.00000
     32     -49.6275      1.00000
     33     -49.6262      1.00000
     34     -49.6256      1.00000
     35     -49.6250      1.00000
     36     -49.6249      1.00000
     37     -49.6244      1.00000
     38     -49.6242      1.00000
     39     -49.6238      1.00000
     40     -49.6230      1.00000
     41     -49.6230      1.00000
     42     -49.6212      1.00000
     43     -49.6177      1.00000
     44     -49.6174      1.00000
     45     -49.6143      1.00000
     46     -49.6142      1.00000
     47     -49.6141      1.00000
     48     -49.6137      1.00000
     49     -49.6123      1.00000
     50     -49.6116      1.00000
     51     -49.6084      1.00000
     52     -49.6076      1.00000
     53     -49.6045      1.00000
     54     -49.6043      1.00000
     55     -49.6022      1.00000
     56     -49.6015      1.00000
     57     -49.6008      1.00000
     58     -49.6005      1.00000
     59     -49.6000      1.00000
     60     -49.5999      1.00000
     61     -49.5991      1.00000
     62     -49.5985      1.00000
     63     -49.5978      1.00000
     64     -49.5977      1.00000
     65     -49.5970      1.00000
     66     -49.5968      1.00000
     67     -49.5961      1.00000
     68     -49.5958      1.00000
     69     -49.5934      1.00000
     70     -49.5931      1.00000
     71     -49.5916      1.00000
     72     -49.5913      1.00000
     73     -49.5877      1.00000
     74     -49.5861      1.00000
     75     -49.5847      1.00000
     76     -49.5840      1.00000
     77     -49.5839      1.00000
     78     -49.5838      1.00000
     79     -49.5838      1.00000
     80     -49.5833      1.00000
     81     -49.5821      1.00000
     82     -49.5820      1.00000
     83     -49.5819      1.00000
     84     -49.5813      1.00000
     85     -49.5812      1.00000
     86     -49.5802      1.00000
     87     -49.5791      1.00000
     88     -49.5781      1.00000
     89     -49.5778      1.00000
     90     -49.5773      1.00000
     91     -49.5771      1.00000
     92     -49.5762      1.00000
     93     -49.5762      1.00000
     94     -49.5755      1.00000
     95     -49.5755      1.00000
     96     -49.5754      1.00000
     97     -49.5746      1.00000
     98     -49.5744      1.00000
     99     -49.5710      1.00000
    100     -49.5703      1.00000
    101     -49.5701      1.00000
    102     -49.5691      1.00000
    103     -49.5684      1.00000
    104     -49.5682      1.00000
    105     -49.5673      1.00000
    106     -49.5668      1.00000
    107     -49.5664      1.00000
    108     -49.5658      1.00000
    109     -49.5658      1.00000
    110     -49.5658      1.00000
    111     -49.5649      1.00000
    112     -49.5643      1.00000
    113     -49.5625      1.00000
    114     -49.5623      1.00000
    115     -49.5621      1.00000
    116     -49.5615      1.00000
    117     -49.5613      1.00000
    118     -49.5608      1.00000
    119     -49.5598      1.00000
    120     -49.5596      1.00000
    121     -49.5539      1.00000
    122     -49.5538      1.00000
    123     -49.5538      1.00000
    124     -49.5530      1.00000
    125     -49.5530      1.00000
    126     -49.5517      1.00000
    127     -49.5515      1.00000
    128     -49.5514      1.00000
    129     -49.5513      1.00000
    130     -49.5502      1.00000
    131     -49.5500      1.00000
    132     -49.5490      1.00000
    133     -49.5483      1.00000
    134     -49.5480      1.00000
    135     -49.5477      1.00000
    136     -49.5470      1.00000
    137     -49.5467      1.00000
    138     -49.5462      1.00000
    139     -49.5458      1.00000
    140     -49.5451      1.00000
    141     -49.5416      1.00000
    142     -49.5412      1.00000
    143     -49.5411      1.00000
    144     -49.5403      1.00000
    145     -49.5393      1.00000
    146     -49.5386      1.00000
    147     -49.5385      1.00000
    148     -49.5379      1.00000
    149     -49.5375      1.00000
    150     -49.5363      1.00000
    151     -49.5357      1.00000
    152     -49.5354      1.00000
    153     -49.5340      1.00000
    154     -49.5339      1.00000
    155     -49.5326      1.00000
    156     -49.5312      1.00000
    157     -49.5308      1.00000
    158     -49.5307      1.00000
    159     -49.5296      1.00000
    160     -49.5279      1.00000
    161     -49.5277      1.00000
    162     -49.5272      1.00000
    163     -49.5269      1.00000
    164     -49.5268      1.00000
    165     -49.5266      1.00000
    166     -49.5262      1.00000
    167     -49.5249      1.00000
    168     -49.5245      1.00000
    169     -49.5239      1.00000
    170     -49.5232      1.00000
    171     -49.5227      1.00000
    172     -49.5224      1.00000
    173     -49.5207      1.00000
    174     -49.5201      1.00000
    175     -49.5198      1.00000
    176     -49.5188      1.00000
    177     -49.5166      1.00000
    178     -49.5139      1.00000
    179     -49.5138      1.00000
    180     -49.5115      1.00000
    181     -49.5051      1.00000
    182     -49.5029      1.00000
    183     -49.4969      1.00000
    184     -49.4963      1.00000
    185     -49.4930      1.00000
    186     -49.4917      1.00000
    187     -49.4905      1.00000
    188     -49.4878      1.00000
    189     -49.4822      1.00000
    190     -49.4805      1.00000
    191     -49.4794      1.00000
    192     -49.4766      1.00000
    193     -49.4228      1.00000
    194     -49.4192      1.00000
    195     -38.6673      1.00000
    196     -38.6613      1.00000
    197     -38.6606      1.00000
    198     -38.6546      1.00000
    199     -38.6280      1.00000
    200     -38.6264      1.00000
    201     -38.6195      1.00000
    202     -38.6180      1.00000
    203     -38.6168      1.00000
    204     -38.6154      1.00000
    205     -38.6111      1.00000
    206     -38.6096      1.00000
    207     -38.6013      1.00000
    208     -38.5946      1.00000
    209     -38.5891      1.00000
    210     -38.5885      1.00000
    211     -38.5820      1.00000
    212     -38.5814      1.00000
    213     -38.5540      1.00000
    214     -38.5525      1.00000
    215     -38.5428      1.00000
    216     -38.5413      1.00000
    217     -38.5160      1.00000
    218     -38.5153      1.00000
    219     -37.2224      1.00000
    220     -37.2210      1.00000
    221     -37.1952      1.00000
    222     -37.1923      1.00000
    223     -37.1779      1.00000
    224     -37.1778      1.00000
    225     -37.1399      1.00000
    226     -37.1398      1.00000
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   1586       4.8354      0.00000
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   1589       4.8744      0.00000
   1590       4.8769      0.00000
   1591       4.8939      0.00000
   1592       4.9025      0.00000
   1593       4.9089      0.00000
   1594       4.9314      0.00000
   1595       4.9452      0.00000
   1596       4.9468      0.00000
   1597       4.9544      0.00000
   1598       4.9570      0.00000
   1599       4.9704      0.00000
   1600       4.9712      0.00000
   1601       5.0127      0.00000
   1602       5.1983      0.00000
   1603       5.2230      0.00000
   1604       5.2322      0.00000
   1605       5.2446      0.00000
   1606       5.2801      0.00000
   1607       5.2923      0.00000
   1608       5.3010      0.00000
   1609       5.6068      0.00000
   1610       5.6190      0.00000
   1611       5.6287      0.00000
   1612       5.8716      0.00000
   1613       5.9025      0.00000
   1614       5.9093      0.00000
   1615       5.9305      0.00000
   1616       5.9964      0.00000
   1617       6.0098      0.00000
   1618       6.0187      0.00000
   1619       6.0899      0.00000
   1620       6.1098      0.00000
   1621       6.1319      0.00000
   1622       6.1354      0.00000
   1623       6.1635      0.00000
   1624       6.1907      0.00000
   1625       6.2529      0.00000
   1626       6.2706      0.00000
   1627       6.3392      0.00000
   1628       6.3427      0.00000
   1629       6.3836      0.00000
   1630       6.5526      0.00000
   1631       6.5728      0.00000
   1632       6.5806      0.00000
   1633       6.5856      0.00000
   1634       6.5933      0.00000
   1635       6.6073      0.00000
   1636       6.6191      0.00000
   1637       6.6310      0.00000
   1638       6.6360      0.00000
   1639       6.6410      0.00000
   1640       6.6625      0.00000
   1641       6.7724      0.00000
   1642       6.7864      0.00000
   1643       6.7961      0.00000
   1644       6.7980      0.00000
   1645       6.8206      0.00000
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   1649       6.8850      0.00000
   1650       6.8952      0.00000
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   1653       6.9373      0.00000
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   1656       6.9545      0.00000
   1657       6.9656      0.00000
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   1659       7.0266      0.00000
   1660       7.0395      0.00000
   1661       7.0440      0.00000
   1662       7.0500      0.00000
   1663       7.0557      0.00000
   1664       7.0571      0.00000
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   1667       7.0772      0.00000
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   1670       7.1120      0.00000
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   1889       9.3678      0.00000
   1890       9.3783      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9377      1.00000
      2     -54.9366      1.00000
      3     -49.7702      1.00000
      4     -49.7694      1.00000
      5     -49.7669      1.00000
      6     -49.7622      1.00000
      7     -49.7613      1.00000
      8     -49.7593      1.00000
      9     -49.7095      1.00000
     10     -49.7090      1.00000
     11     -49.7089      1.00000
     12     -49.7082      1.00000
     13     -49.7062      1.00000
     14     -49.7048      1.00000
     15     -49.6939      1.00000
     16     -49.6885      1.00000
     17     -49.6845      1.00000
     18     -49.6839      1.00000
     19     -49.6805      1.00000
     20     -49.6749      1.00000
     21     -49.6742      1.00000
     22     -49.6716      1.00000
     23     -49.6552      1.00000
     24     -49.6549      1.00000
     25     -49.6487      1.00000
     26     -49.6485      1.00000
     27     -49.6442      1.00000
     28     -49.6398      1.00000
     29     -49.6345      1.00000
     30     -49.6338      1.00000
     31     -49.6277      1.00000
     32     -49.6275      1.00000
     33     -49.6262      1.00000
     34     -49.6256      1.00000
     35     -49.6250      1.00000
     36     -49.6249      1.00000
     37     -49.6244      1.00000
     38     -49.6242      1.00000
     39     -49.6238      1.00000
     40     -49.6230      1.00000
     41     -49.6230      1.00000
     42     -49.6212      1.00000
     43     -49.6177      1.00000
     44     -49.6174      1.00000
     45     -49.6143      1.00000
     46     -49.6142      1.00000
     47     -49.6141      1.00000
     48     -49.6137      1.00000
     49     -49.6123      1.00000
     50     -49.6116      1.00000
     51     -49.6084      1.00000
     52     -49.6076      1.00000
     53     -49.6045      1.00000
     54     -49.6043      1.00000
     55     -49.6022      1.00000
     56     -49.6015      1.00000
     57     -49.6008      1.00000
     58     -49.6005      1.00000
     59     -49.6000      1.00000
     60     -49.5999      1.00000
     61     -49.5991      1.00000
     62     -49.5985      1.00000
     63     -49.5978      1.00000
     64     -49.5977      1.00000
     65     -49.5970      1.00000
     66     -49.5968      1.00000
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   1643       6.7806      0.00000
   1644       6.8176      0.00000
   1645       6.8210      0.00000
   1646       6.8326      0.00000
   1647       6.8431      0.00000
   1648       6.8532      0.00000
   1649       6.8720      0.00000
   1650       6.8807      0.00000
   1651       6.8937      0.00000
   1652       6.9339      0.00000
   1653       6.9464      0.00000
   1654       6.9700      0.00000
   1655       6.9756      0.00000
   1656       6.9981      0.00000
   1657       6.9993      0.00000
   1658       7.0086      0.00000
   1659       7.0191      0.00000
   1660       7.0345      0.00000
   1661       7.0348      0.00000
   1662       7.0444      0.00000
   1663       7.0588      0.00000
   1664       7.0660      0.00000
   1665       7.0724      0.00000
   1666       7.0739      0.00000
   1667       7.0854      0.00000
   1668       7.0872      0.00000
   1669       7.0920      0.00000
   1670       7.1083      0.00000
   1671       7.1146      0.00000
   1672       7.1228      0.00000
   1673       7.1278      0.00000
   1674       7.1342      0.00000
   1675       7.2206      0.00000
   1676       7.2421      0.00000
   1677       7.2540      0.00000
   1678       7.2559      0.00000
   1679       7.2664      0.00000
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   1682       7.2874      0.00000
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   1699       7.3936      0.00000
   1700       7.3974      0.00000
   1701       7.4090      0.00000
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   1708       7.6133      0.00000
   1709       7.6247      0.00000
   1710       7.6309      0.00000
   1711       7.6458      0.00000
   1712       7.6618      0.00000
   1713       7.6735      0.00000
   1714       7.6769      0.00000
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   1716       7.6929      0.00000
   1717       7.6980      0.00000
   1718       7.7082      0.00000
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   1726       7.7784      0.00000
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   1735       7.8310      0.00000
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   1483       4.1310      0.00000
   1484       4.1373      0.00000
   1485       4.1387      0.00000
   1486       4.1418      0.00000
   1487       4.1433      0.00000
   1488       4.1473      0.00000
   1489       4.1520      0.00000
   1490       4.1561      0.00000
   1491       4.1563      0.00000
   1492       4.1582      0.00000
   1493       4.1627      0.00000
   1494       4.1672      0.00000
   1495       4.1682      0.00000
   1496       4.1721      0.00000
   1497       4.1753      0.00000
   1498       4.1774      0.00000
   1499       4.1781      0.00000
   1500       4.1815      0.00000
   1501       4.1903      0.00000
   1502       4.1932      0.00000
   1503       4.1975      0.00000
   1504       4.1989      0.00000
   1505       4.2018      0.00000
   1506       4.2125      0.00000
   1507       4.2133      0.00000
   1508       4.2188      0.00000
   1509       4.2202      0.00000
   1510       4.2231      0.00000
   1511       4.2300      0.00000
   1512       4.2327      0.00000
   1513       4.2399      0.00000
   1514       4.2454      0.00000
   1515       4.2487      0.00000
   1516       4.2535      0.00000
   1517       4.2564      0.00000
   1518       4.2640      0.00000
   1519       4.2662      0.00000
   1520       4.2732      0.00000
   1521       4.2747      0.00000
   1522       4.2842      0.00000
   1523       4.2919      0.00000
   1524       4.3043      0.00000
   1525       4.3067      0.00000
   1526       4.3166      0.00000
   1527       4.3252      0.00000
   1528       4.3281      0.00000
   1529       4.3304      0.00000
   1530       4.3380      0.00000
   1531       4.3483      0.00000
   1532       4.3578      0.00000
   1533       4.3594      0.00000
   1534       4.3705      0.00000
   1535       4.3805      0.00000
   1536       4.3896      0.00000
   1537       4.3925      0.00000
   1538       4.4001      0.00000
   1539       4.4030      0.00000
   1540       4.4060      0.00000
   1541       4.4084      0.00000
   1542       4.4164      0.00000
   1543       4.4171      0.00000
   1544       4.4195      0.00000
   1545       4.4209      0.00000
   1546       4.4288      0.00000
   1547       4.4376      0.00000
   1548       4.4381      0.00000
   1549       4.4385      0.00000
   1550       4.4478      0.00000
   1551       4.4497      0.00000
   1552       4.4681      0.00000
   1553       4.5172      0.00000
   1554       4.5294      0.00000
   1555       4.5344      0.00000
   1556       4.5459      0.00000
   1557       4.5464      0.00000
   1558       4.5559      0.00000
   1559       4.5679      0.00000
   1560       4.5722      0.00000
   1561       4.5739      0.00000
   1562       4.5834      0.00000
   1563       4.5953      0.00000
   1564       4.6003      0.00000
   1565       4.6150      0.00000
   1566       4.6167      0.00000
   1567       4.6225      0.00000
   1568       4.6389      0.00000
   1569       4.6457      0.00000
   1570       4.6561      0.00000
   1571       4.6671      0.00000
   1572       4.6697      0.00000
   1573       4.6864      0.00000
   1574       4.6952      0.00000
   1575       4.6966      0.00000
   1576       4.7031      0.00000
   1577       4.7265      0.00000
   1578       4.7276      0.00000
   1579       4.7281      0.00000
   1580       4.7411      0.00000
   1581       4.7464      0.00000
   1582       4.7492      0.00000
   1583       4.7522      0.00000
   1584       4.7706      0.00000
   1585       4.8279      0.00000
   1586       4.8289      0.00000
   1587       4.8522      0.00000
   1588       4.8615      0.00000
   1589       4.8697      0.00000
   1590       4.8878      0.00000
   1591       4.8882      0.00000
   1592       4.8909      0.00000
   1593       4.9064      0.00000
   1594       4.9402      0.00000
   1595       4.9461      0.00000
   1596       4.9532      0.00000
   1597       4.9538      0.00000
   1598       4.9591      0.00000
   1599       4.9666      0.00000
   1600       4.9700      0.00000
   1601       5.0151      0.00000
   1602       5.2016      0.00000
   1603       5.2224      0.00000
   1604       5.2319      0.00000
   1605       5.2459      0.00000
   1606       5.2892      0.00000
   1607       5.2948      0.00000
   1608       5.3215      0.00000
   1609       5.5943      0.00000
   1610       5.5993      0.00000
   1611       5.6414      0.00000
   1612       5.8406      0.00000
   1613       5.8564      0.00000
   1614       5.8827      0.00000
   1615       5.8880      0.00000
   1616       5.9972      0.00000
   1617       6.0328      0.00000
   1618       6.0693      0.00000
   1619       6.1076      0.00000
   1620       6.1202      0.00000
   1621       6.1350      0.00000
   1622       6.1464      0.00000
   1623       6.1774      0.00000
   1624       6.2372      0.00000
   1625       6.2558      0.00000
   1626       6.3311      0.00000
   1627       6.3349      0.00000
   1628       6.3434      0.00000
   1629       6.3810      0.00000
   1630       6.5148      0.00000
   1631       6.5387      0.00000
   1632       6.5800      0.00000
   1633       6.5807      0.00000
   1634       6.5937      0.00000
   1635       6.5955      0.00000
   1636       6.6014      0.00000
   1637       6.6147      0.00000
   1638       6.6372      0.00000
   1639       6.6422      0.00000
   1640       6.6788      0.00000
   1641       6.7392      0.00000
   1642       6.7469      0.00000
   1643       6.7906      0.00000
   1644       6.8160      0.00000
   1645       6.8204      0.00000
   1646       6.8298      0.00000
   1647       6.8484      0.00000
   1648       6.8609      0.00000
   1649       6.8674      0.00000
   1650       6.8809      0.00000
   1651       6.8999      0.00000
   1652       6.9274      0.00000
   1653       6.9646      0.00000
   1654       6.9750      0.00000
   1655       6.9773      0.00000
   1656       6.9883      0.00000
   1657       7.0036      0.00000
   1658       7.0085      0.00000
   1659       7.0162      0.00000
   1660       7.0249      0.00000
   1661       7.0396      0.00000
   1662       7.0400      0.00000
   1663       7.0513      0.00000
   1664       7.0550      0.00000
   1665       7.0731      0.00000
   1666       7.0746      0.00000
   1667       7.0840      0.00000
   1668       7.0941      0.00000
   1669       7.1024      0.00000
   1670       7.1044      0.00000
   1671       7.1090      0.00000
   1672       7.1217      0.00000
   1673       7.1277      0.00000
   1674       7.1329      0.00000
   1675       7.2256      0.00000
   1676       7.2383      0.00000
   1677       7.2531      0.00000
   1678       7.2532      0.00000
   1679       7.2660      0.00000
   1680       7.2781      0.00000
   1681       7.2782      0.00000
   1682       7.2815      0.00000
   1683       7.2873      0.00000
   1684       7.2935      0.00000
   1685       7.3024      0.00000
   1686       7.3064      0.00000
   1687       7.3137      0.00000
   1688       7.3254      0.00000
   1689       7.3258      0.00000
   1690       7.3332      0.00000
   1691       7.3426      0.00000
   1692       7.3587      0.00000
   1693       7.3604      0.00000
   1694       7.3741      0.00000
   1695       7.3750      0.00000
   1696       7.3813      0.00000
   1697       7.3867      0.00000
   1698       7.3886      0.00000
   1699       7.3951      0.00000
   1700       7.3982      0.00000
   1701       7.4074      0.00000
   1702       7.4113      0.00000
   1703       7.4138      0.00000
   1704       7.4242      0.00000
   1705       7.4394      0.00000
   1706       7.4421      0.00000
   1707       7.6010      0.00000
   1708       7.6031      0.00000
   1709       7.6213      0.00000
   1710       7.6351      0.00000
   1711       7.6463      0.00000
   1712       7.6627      0.00000
   1713       7.6726      0.00000
   1714       7.6826      0.00000
   1715       7.6883      0.00000
   1716       7.6934      0.00000
   1717       7.7020      0.00000
   1718       7.7076      0.00000
   1719       7.7151      0.00000
   1720       7.7170      0.00000
   1721       7.7299      0.00000
   1722       7.7354      0.00000
   1723       7.7459      0.00000
   1724       7.7673      0.00000
   1725       7.7723      0.00000
   1726       7.7766      0.00000
   1727       7.7921      0.00000
   1728       7.7969      0.00000
   1729       7.8008      0.00000
   1730       7.8062      0.00000
   1731       7.8074      0.00000
   1732       7.8113      0.00000
   1733       7.8155      0.00000
   1734       7.8234      0.00000
   1735       7.8307      0.00000
   1736       7.8368      0.00000
   1737       7.8404      0.00000
   1738       7.8508      0.00000
   1739       7.8539      0.00000
   1740       7.8654      0.00000
   1741       7.8684      0.00000
   1742       7.8693      0.00000
   1743       7.8843      0.00000
   1744       7.8906      0.00000
   1745       7.8944      0.00000
   1746       7.9036      0.00000
   1747       7.9076      0.00000
   1748       7.9163      0.00000
   1749       7.9223      0.00000
   1750       7.9420      0.00000
   1751       7.9489      0.00000
   1752       7.9571      0.00000
   1753       7.9858      0.00000
   1754       8.0145      0.00000
   1755       8.0805      0.00000
   1756       8.1199      0.00000
   1757       8.1410      0.00000
   1758       8.1483      0.00000
   1759       8.1626      0.00000
   1760       8.1680      0.00000
   1761       8.1834      0.00000
   1762       8.1989      0.00000
   1763       8.2109      0.00000
   1764       8.2150      0.00000
   1765       8.2292      0.00000
   1766       8.2427      0.00000
   1767       8.2510      0.00000
   1768       8.2644      0.00000
   1769       8.2694      0.00000
   1770       8.2734      0.00000
   1771       8.2836      0.00000
   1772       8.2931      0.00000
   1773       8.3027      0.00000
   1774       8.3112      0.00000
   1775       8.3197      0.00000
   1776       8.3266      0.00000
   1777       8.3414      0.00000
   1778       8.3466      0.00000
   1779       8.3541      0.00000
   1780       8.3581      0.00000
   1781       8.3646      0.00000
   1782       8.3792      0.00000
   1783       8.3887      0.00000
   1784       8.3953      0.00000
   1785       8.4001      0.00000
   1786       8.4069      0.00000
   1787       8.4147      0.00000
   1788       8.4184      0.00000
   1789       8.4266      0.00000
   1790       8.4333      0.00000
   1791       8.4425      0.00000
   1792       8.4455      0.00000
   1793       8.4518      0.00000
   1794       8.4589      0.00000
   1795       8.4654      0.00000
   1796       8.4679      0.00000
   1797       8.4784      0.00000
   1798       8.4834      0.00000
   1799       8.4930      0.00000
   1800       8.4990      0.00000
   1801       8.5054      0.00000
   1802       8.5099      0.00000
   1803       8.5126      0.00000
   1804       8.5264      0.00000
   1805       8.5399      0.00000
   1806       8.5471      0.00000
   1807       8.5561      0.00000
   1808       8.5653      0.00000
   1809       8.5747      0.00000
   1810       8.5824      0.00000
   1811       8.5860      0.00000
   1812       8.5975      0.00000
   1813       8.6133      0.00000
   1814       8.6182      0.00000
   1815       8.6292      0.00000
   1816       8.6383      0.00000
   1817       8.6508      0.00000
   1818       8.6604      0.00000
   1819       8.6723      0.00000
   1820       8.6811      0.00000
   1821       8.6896      0.00000
   1822       8.7024      0.00000
   1823       8.7106      0.00000
   1824       8.7196      0.00000
   1825       8.7345      0.00000
   1826       8.7386      0.00000
   1827       8.7452      0.00000
   1828       8.7528      0.00000
   1829       8.7632      0.00000
   1830       8.7765      0.00000
   1831       8.7825      0.00000
   1832       8.7923      0.00000
   1833       8.8088      0.00000
   1834       8.8149      0.00000
   1835       8.8339      0.00000
   1836       8.8503      0.00000
   1837       8.8570      0.00000
   1838       8.8683      0.00000
   1839       8.8732      0.00000
   1840       8.8839      0.00000
   1841       8.8900      0.00000
   1842       8.9021      0.00000
   1843       8.9083      0.00000
   1844       8.9190      0.00000
   1845       8.9251      0.00000
   1846       8.9321      0.00000
   1847       8.9437      0.00000
   1848       8.9600      0.00000
   1849       8.9679      0.00000
   1850       8.9809      0.00000
   1851       8.9870      0.00000
   1852       9.0004      0.00000
   1853       9.0026      0.00000
   1854       9.0227      0.00000
   1855       9.0257      0.00000
   1856       9.0409      0.00000
   1857       9.0473      0.00000
   1858       9.0543      0.00000
   1859       9.0573      0.00000
   1860       9.0744      0.00000
   1861       9.0862      0.00000
   1862       9.0932      0.00000
   1863       9.1013      0.00000
   1864       9.1081      0.00000
   1865       9.1157      0.00000
   1866       9.1292      0.00000
   1867       9.1358      0.00000
   1868       9.1428      0.00000
   1869       9.1496      0.00000
   1870       9.1564      0.00000
   1871       9.1656      0.00000
   1872       9.1764      0.00000
   1873       9.1852      0.00000
   1874       9.1892      0.00000
   1875       9.2002      0.00000
   1876       9.2101      0.00000
   1877       9.2273      0.00000
   1878       9.2337      0.00000
   1879       9.2418      0.00000
   1880       9.2606      0.00000
   1881       9.2648      0.00000
   1882       9.2777      0.00000
   1883       9.2868      0.00000
   1884       9.3012      0.00000
   1885       9.3113      0.00000
   1886       9.3258      0.00000
   1887       9.3366      0.00000
   1888       9.3531      0.00000
   1889       9.3623      0.00000
   1890       9.3813      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.771   0.013   0.011   6.329  -0.005  -0.004   0.001  -0.002
  0.013 -49.771   0.012  -0.005   6.329  -0.005  -0.007   0.018
  0.011   0.012 -49.772  -0.004  -0.005   6.329  -0.007   0.017
  6.329  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.329  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.329   0.001   0.001   4.601   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.556
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.766   0.013   0.010   6.327  -0.005  -0.004   0.001  -0.002
  0.013 -49.765   0.011  -0.005   6.327  -0.005  -0.008   0.020
  0.010   0.011 -49.766  -0.004  -0.005   6.327  -0.007   0.018
  6.327  -0.005  -0.004   4.605   0.001   0.001  -0.000   0.000
 -0.005   6.327  -0.005   0.001   4.605   0.001   0.000  -0.000
 -0.004  -0.005   6.327   0.001   0.001   4.605   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.952  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.009   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.061   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.009   0.009   0.803   0.012   0.010   0.014   0.002   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.002   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.281
    2        0.138   6.089   0.056   6.283
    3        0.137   6.088   0.055   6.281
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.056   6.284
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.057   6.284
    9        2.032   5.860   0.258   8.150
   10        2.032   5.861   0.260   8.153
   11        2.032   5.861   0.258   8.150
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.152
   17        2.033   5.863   0.271   8.167
   18        2.033   5.862   0.269   8.165
   19        2.033   5.863   0.271   8.167
   20        2.033   5.862   0.269   8.165
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.264   8.158
   26        2.033   5.862   0.266   8.161
   27        2.033   5.861   0.264   8.158
   28        2.033   5.862   0.266   8.161
   29        2.033   5.862   0.268   8.163
   30        2.033   5.862   0.267   8.163
   31        2.033   5.862   0.268   8.164
   32        2.033   5.862   0.267   8.162
   33        2.034   5.866   0.277   8.178
   34        2.035   5.867   0.278   8.180
   35        2.034   5.867   0.277   8.178
   36        2.035   5.867   0.278   8.180
   37        2.036   5.867   0.280   8.182
   38        2.036   5.867   0.280   8.182
   39        2.036   5.867   0.280   8.183
   40        2.036   5.867   0.280   8.182
   41        2.038   5.868   0.297   8.203
   42        2.038   5.868   0.296   8.202
   43        2.038   5.868   0.297   8.203
   44        2.038   5.868   0.296   8.202
   45        2.037   5.868   0.297   8.203
   46        2.037   5.868   0.295   8.200
   47        2.037   5.869   0.298   8.203
   48        2.037   5.868   0.295   8.200
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.036   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.036   5.867   0.289   8.193
   57        2.036   5.867   0.287   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.287   8.191
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.293   8.198
   62        2.036   5.867   0.287   8.191
   63        2.037   5.868   0.292   8.198
   64        2.036   5.867   0.288   8.191
   65        0.328   6.402   5.796  12.526
   66        0.328   6.401   5.798  12.526
   67        0.328   6.403   5.796  12.527
   68        0.328   6.401   5.798  12.527
   69        0.328   6.402   5.796  12.525
   70        0.323   6.393   5.815  12.531
   71        0.328   6.402   5.796  12.525
   72        0.323   6.392   5.815  12.530
   73        0.328   6.403   5.794  12.526
   74        0.324   6.395   5.810  12.529
   75        0.328   6.403   5.794  12.526
   76        0.324   6.395   5.810  12.529
   77        0.329   6.404   5.795  12.528
   78        0.329   6.404   5.796  12.529
   79        0.329   6.404   5.795  12.528
   80        0.329   6.404   5.796  12.529
   81        0.326   6.399   5.816  12.540
   82        0.330   6.406   5.800  12.535
   83        0.326   6.398   5.816  12.540
   84        0.330   6.406   5.800  12.535
   85        0.330   6.406   5.800  12.535
   86        0.330   6.406   5.799  12.535
   87        0.330   6.406   5.800  12.535
   88        0.330   6.406   5.799  12.535
   89        0.320   6.388   5.814  12.522
   90        0.327   6.401   5.793  12.520
   91        0.320   6.388   5.814  12.522
   92        0.327   6.401   5.793  12.520
   93        0.326   6.400   5.792  12.519
   94        0.326   6.400   5.792  12.518
   95        0.326   6.400   5.792  12.519
   96        0.326   6.400   5.792  12.518
   97        0.325   6.396   5.793  12.514
   98        0.324   6.394   5.795  12.513
   99        0.325   6.396   5.793  12.514
  100        0.324   6.394   5.795  12.513
  101        0.324   6.393   5.796  12.514
  102        0.324   6.394   5.796  12.514
  103        0.324   6.394   5.796  12.514
  104        0.324   6.394   5.796  12.514
  105        0.328   6.402   5.801  12.531
  106        0.328   6.403   5.796  12.527
  107        0.327   6.402   5.801  12.530
  108        0.328   6.403   5.796  12.527
  109        0.328   6.403   5.803  12.534
  110        0.328   6.403   5.796  12.528
  111        0.328   6.403   5.803  12.534
  112        0.328   6.403   5.796  12.528
  113        0.323   6.391   5.787  12.501
  114        0.320   6.386   5.796  12.502
  115        0.323   6.391   5.787  12.501
  116        0.320   6.386   5.796  12.503
  117        0.323   6.390   5.787  12.500
  118        0.319   6.384   5.794  12.498
  119        0.323   6.390   5.787  12.500
  120        0.319   6.384   5.794  12.497
  121        0.323   6.391   5.789  12.504
  122        0.323   6.390   5.788  12.501
  123        0.323   6.391   5.790  12.504
  124        0.323   6.390   5.788  12.501
  125        0.317   6.381   5.803  12.501
  126        0.323   6.390   5.790  12.503
  127        0.317   6.380   5.803  12.499
  128        0.323   6.390   5.790  12.503
  129        0.353   0.445   0.000   0.798
  130        0.353   0.446   0.000   0.799
  131        0.353   0.446   0.000   0.799
  132        0.353   0.446   0.000   0.799
  133        0.353   0.446   0.000   0.799
  134        0.353   0.445   0.000   0.798
  135        0.353   0.446   0.000   0.799
  136        0.353   0.445   0.000   0.798
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.350   0.438   0.000   0.788
  142        0.350   0.438   0.000   0.789
  143        0.350   0.438   0.000   0.789
  144        0.350   0.438   0.000   0.789
  145        0.352   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.353   0.445   0.000   0.798
  148        0.352   0.445   0.000   0.797
  149        0.353   0.445   0.000   0.798
  150        0.352   0.445   0.000   0.797
  151        0.353   0.445   0.000   0.799
  152        0.353   0.446   0.000   0.799
  153        0.353   0.446   0.000   0.799
  154        0.353   0.446   0.000   0.799
  155        0.353   0.447   0.000   0.800
  156        0.353   0.446   0.000   0.799
  157        0.353   0.447   0.000   0.800
  158        0.353   0.446   0.000   0.799
  159        1.548   3.414   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.414   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.419   0.000   4.967
  165        1.548   3.417   0.000   4.965
  166        1.548   3.419   0.000   4.968
  167        1.553   3.430   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.429   0.000   4.982
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.451   0.000   5.015
  180        1.563   3.454   0.000   5.017
  181        1.564   3.451   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.518   0.000   5.076
  184        1.558   3.520   0.000   5.078
  185        1.558   3.518   0.000   5.076
  186        1.558   3.520   0.000   5.078
  187        1.558   3.521   0.000   5.079
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.447   0.000   5.009
  193        1.562   3.448   0.000   5.010
  194        1.562   3.447   0.000   5.009
  195        1.562   3.449   0.000   5.011
  196        1.562   3.447   0.000   5.008
  197        1.562   3.448   0.000   5.010
  198        1.562   3.446   0.000   5.008
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.514   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.514   0.000   5.071
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.077
  208        1.558   3.521   0.000   5.079
  209        1.559   3.519   0.000   5.077
  210        1.558   3.521   0.000   5.079
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.080
  215        1.570   3.471   0.000   5.042
  216        1.558   3.519   0.000   5.076
  217        1.570   3.471   0.000   5.042
  218        1.558   3.519   0.000   5.076
  219        1.558   3.521   0.000   5.078
  220        1.558   3.519   0.000   5.077
  221        1.558   3.521   0.000   5.078
  222        1.558   3.519   0.000   5.077
  223        1.556   3.514   0.000   5.070
  224        1.556   3.512   0.000   5.069
  225        1.556   3.514   0.000   5.070
  226        1.556   3.512   0.000   5.069
  227        1.556   3.510   0.000   5.067
  228        1.556   3.513   0.000   5.069
  229        1.556   3.511   0.000   5.067
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.074
  232        1.557   3.516   0.000   5.073
  233        1.557   3.518   0.000   5.075
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.016
  240        1.564   3.452   0.000   5.016
  241        1.564   3.452   0.000   5.016
  242        1.564   3.452   0.000   5.016
  243        1.564   3.452   0.000   5.016
  244        1.564   3.454   0.000   5.017
  245        1.564   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.018
  247        1.558   3.523   0.000   5.081
  248        1.558   3.522   0.000   5.081
  249        1.558   3.523   0.000   5.081
  250        1.558   3.522   0.000   5.081
  251        1.558   3.523   0.000   5.081
  252        1.558   3.522   0.000   5.080
  253        1.558   3.523   0.000   5.081
  254        1.558   3.522   0.000   5.080
  255        1.562   3.450   0.000   5.012
  256        1.562   3.449   0.000   5.011
  257        1.562   3.450   0.000   5.013
  258        1.562   3.449   0.000   5.011
  259        1.562   3.452   0.000   5.014
  260        1.562   3.450   0.000   5.012
  261        1.562   3.452   0.000   5.014
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.074
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.077
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.077
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.011
  280        1.558   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.558   3.453   0.000   5.011
  283        1.558   3.454   0.000   5.012
  284        1.557   3.455   0.000   5.013
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.013
  287        1.562   3.441   0.000   5.004
  288        1.562   3.441   0.000   5.003
  289        1.562   3.441   0.000   5.003
  290        1.562   3.441   0.000   5.003
  291        1.562   3.438   0.000   5.000
  292        1.562   3.441   0.000   5.003
  293        1.562   3.438   0.000   5.001
  294        1.562   3.441   0.000   5.003
  295        1.558   3.512   0.000   5.069
  296        1.557   3.512   0.000   5.070
  297        1.558   3.511   0.000   5.069
  298        1.557   3.512   0.000   5.070
  299        1.558   3.513   0.000   5.070
  300        1.558   3.513   0.000   5.070
  301        1.558   3.513   0.000   5.070
  302        1.558   3.513   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.524   0.000   5.082
  308        1.557   3.521   0.000   5.078
  309        1.557   3.524   0.000   5.082
  310        1.557   3.521   0.000   5.078
  311        1.557   3.451   0.000   5.008
  312        1.557   3.452   0.000   5.009
  313        1.557   3.451   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.451   0.000   5.008
  317        1.557   3.452   0.000   5.009
  318        1.557   3.451   0.000   5.008
  319        1.563   3.447   0.000   5.010
  320        1.563   3.443   0.000   5.006
  321        1.563   3.447   0.000   5.010
  322        1.563   3.443   0.000   5.006
  323        1.563   3.443   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.442   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.512   0.000   5.070
  328        1.558   3.512   0.000   5.070
  329        1.558   3.512   0.000   5.070
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.047
  338        1.557   3.521   0.000   5.078
  339        1.557   3.522   0.000   5.079
  340        1.557   3.521   0.000   5.078
  341        1.557   3.522   0.000   5.079
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.510   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.509   0.000   5.061
  348        1.552   3.511   0.000   5.063
  349        1.552   3.509   0.000   5.061
  350        1.552   3.511   0.000   5.063
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.064
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.070
  360        1.558   3.512   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.512   0.000   5.069
  363        1.570   3.467   0.000   5.037
  364        1.558   3.511   0.000   5.069
  365        1.570   3.467   0.000   5.037
  366        1.558   3.511   0.000   5.069
  367        2.260   6.286   1.996  10.543
  368        2.260   6.286   1.996  10.543
--------------------------------------------------
tot        475.0931537.661 391.0472403.801
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.022
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.022
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.777   3.871
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.777   3.871
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.789   3.883
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.831   3.926
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.831   3.926
   81        0.018   0.075   3.782   3.876
   82        0.017   0.077   3.826   3.921
   83        0.018   0.075   3.782   3.876
   84        0.017   0.077   3.826   3.921
   85        0.017   0.077   3.826   3.921
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.921
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.774   3.865
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.865
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.836   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.836   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.828   3.924
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.828   3.924
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.828   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.836   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.836   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.849   3.954
  116        0.022   0.081   3.832   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.832   3.935
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.848   3.952
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.848   3.952
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.845   3.950
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.845   3.949
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.346   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.346   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.187
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.187
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.342
  193        0.013   0.329   0.000   0.342
  194        0.013   0.329   0.000   0.342
  195        0.013   0.329   0.000   0.342
  196        0.013   0.329   0.000   0.343
  197        0.013   0.329   0.000   0.343
  198        0.013   0.329   0.000   0.343
  199        0.008   0.178   0.000   0.186
  200        0.008   0.177   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.191   0.000   0.199
  208        0.008   0.182   0.000   0.189
  209        0.007   0.192   0.000   0.199
  210        0.008   0.182   0.000   0.189
  211        0.008   0.183   0.000   0.190
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.190
  214        0.008   0.183   0.000   0.191
  215        0.007   0.108   0.000   0.115
  216        0.008   0.178   0.000   0.185
  217        0.007   0.108   0.000   0.115
  218        0.008   0.178   0.000   0.185
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.171   0.000   0.177
  228        0.007   0.166   0.000   0.173
  229        0.007   0.171   0.000   0.177
  230        0.007   0.166   0.000   0.173
  231        0.007   0.173   0.000   0.180
  232        0.007   0.173   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.174   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.174   0.000   0.182
  239        0.014   0.342   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.342   0.000   0.356
  245        0.013   0.337   0.000   0.350
  246        0.014   0.342   0.000   0.356
  247        0.008   0.176   0.000   0.184
  248        0.008   0.181   0.000   0.189
  249        0.008   0.176   0.000   0.184
  250        0.008   0.181   0.000   0.189
  251        0.007   0.180   0.000   0.188
  252        0.008   0.182   0.000   0.190
  253        0.007   0.180   0.000   0.188
  254        0.008   0.182   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.331   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.176   0.000   0.183
  272        0.008   0.173   0.000   0.181
  273        0.007   0.176   0.000   0.183
  274        0.008   0.173   0.000   0.181
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.174   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.320   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.320   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.317   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.318   0.000   0.331
  287        0.013   0.337   0.000   0.350
  288        0.013   0.338   0.000   0.351
  289        0.013   0.337   0.000   0.350
  290        0.013   0.338   0.000   0.351
  291        0.012   0.328   0.000   0.340
  292        0.013   0.337   0.000   0.350
  293        0.012   0.328   0.000   0.340
  294        0.013   0.337   0.000   0.350
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.181   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.181   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.183
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.183
  307        0.007   0.169   0.000   0.177
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.177
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.328
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.328
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.353
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.353
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.354
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.354
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.186
  333        0.008   0.180   0.000   0.188
  334        0.007   0.179   0.000   0.186
  335        0.006   0.107   0.000   0.113
  336        0.007   0.172   0.000   0.180
  337        0.006   0.107   0.000   0.113
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.168
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.168
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.184
  356        0.007   0.177   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.177   0.000   0.185
  359        0.007   0.180   0.000   0.188
  360        0.008   0.183   0.000   0.190
  361        0.007   0.180   0.000   0.188
  362        0.008   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.121
  364        0.007   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.121
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.124
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.876 246.080 298.344
 
    FORLOC:  cpu time    0.5059: real time    0.5055
    FORNL :  cpu time  919.3652: real time  918.7778
    STRESS:  cpu time  866.3573: real time  865.8360
    FORCOR:  cpu time    1.4618: real time    1.4682
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9066.04019  9066.04019  9066.04019
  Ewald  -56760.44907-56982.60280-56966.27668  -592.73636  -802.13349  -751.34903
  Hartree 41241.78189 41105.51108 40913.10231  -344.91619  -597.02814  -523.42147
  E(xc)  -15306.62487-15307.60444-15305.86243    -0.87155    -0.82708    -0.90977
  Local  -26581.66020-26216.95141-26043.28980   930.32367  1397.69761  1271.89868
  n-local -8762.20751 -8766.63784 -8761.93797     0.07265     2.77777     0.27812
  augment 12432.18769 12425.91399 12431.85935     0.59103    -1.42125    -1.76914
  Kinetic 44671.05851 44676.68083 44666.10679     7.64775     0.87177     5.10935
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12663     0.34958    -0.25823     0.11099    -0.06282    -0.16325
  in kB       0.03479     0.09604    -0.07094     0.03049    -0.01726    -0.04485
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5831.83
      direct lattice vectors                 reciprocal lattice vectors
    18.011444031 -0.068044660 -0.102041513     0.055522857  0.000213577  0.000316543
    -0.068350945 17.946615083 -0.119886560     0.000212623  0.055724106  0.000371589
    -0.102405124 -0.119927818 18.043188562     0.000315417  0.000371462  0.055426836

  length of vectors
    18.011861609 17.947145667 18.043877714     0.055524170  0.055725751  0.055428978


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.577E+02 0.112E+03   -.153E+03 -.578E+02 -.111E+03   -.159E+01 0.974E-01 -.172E+01
   0.158E+03 0.548E+02 0.965E+02   -.156E+03 -.550E+02 -.948E+02   -.179E+01 0.227E+00 -.168E+01
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   0.256E+02 -.350E+02 0.332E+01   -.256E+02 0.350E+02 -.322E+01   0.806E-01 -.418E-02 -.968E-01
   0.256E+02 -.353E+02 0.330E+01   -.256E+02 0.353E+02 -.319E+01   0.673E-01 -.343E-02 -.971E-01
 -----------------------------------------------------------------------------------------------
   0.472E+02 0.336E+02 0.354E+02   0.941E-12 0.198E-11 -.191E-12   -.472E+02 -.336E+02 -.353E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34352      1.41059      1.36311         0.002255     -0.001671      0.001114
      1.28350      1.34518     10.38790        -0.001787     -0.004179      0.000601
      1.30947     10.38367      1.30330         0.002634     -0.001889      0.000611
      1.24938     10.31834     10.32782        -0.001346     -0.003794      0.000310
     10.35295      1.36543      1.29103        -0.000963      0.000359     -0.000437
     10.29211      1.31643     10.34640         0.004012     -0.005209     -0.002502
     10.31848     10.33864      1.23065         0.001202     -0.001526      0.005566
     10.25752     10.28968     10.28631         0.006661     -0.004679     -0.004111
      7.64924      7.68646      1.26025        -0.003758      0.003764      0.016555
      7.60672      7.61345     10.33080         0.000911      0.005322      0.002360
      7.61526     16.65940      1.20079        -0.007166      0.002633      0.010639
      7.57254     16.58602     10.27098         0.001609      0.002712      0.001405
     16.66117      7.64464      1.23420         0.000612      0.004398      0.008498
     16.62798      7.58072     10.26475        -0.001715      0.007220      0.000129
     16.62684     16.61777      1.17440         0.002867      0.002800      0.007429
     16.59365     16.55373     10.20478        -0.000081      0.003892      0.001003
      7.69689      1.21245      7.60661         0.000238     -0.002512     -0.004661
      7.68911      1.24570     16.61038        -0.002568     -0.004595     -0.000302
      7.66268     10.18539      7.54679         0.003015     -0.001423     -0.006946
      7.65487     10.21870     16.55021        -0.002996     -0.003596      0.001305
     16.74239      1.26535      7.54314         0.006315     -0.005868     -0.008234
     16.69700      1.21133     16.56525         0.005809     -0.002241      0.003965
     16.70817     10.23835      7.48315         0.006002     -0.003779     -0.008312
     16.66294     10.18432     16.50509         0.005597     -0.002217      0.005397
      1.36983      7.60858      7.73781        -0.000521      0.005166     -0.010175
      1.31079      7.54896     16.75643         0.003573      0.008756      0.002969
      1.33570     16.58142      7.67782        -0.001312      0.002409     -0.008892
      1.27650     16.52207     16.69642         0.003974      0.007168      0.003226
     10.41225      7.66765      7.70139         0.002056     -0.004290     -0.009511
     10.32173      7.51466     16.70142         0.006171      0.004032      0.005899
     10.37796     16.64054      7.64099         0.000650     -0.011168     -0.000064
     10.28761     16.48782     16.64130         0.004790      0.001676      0.003924
      5.66583      5.83260      5.81447         0.010054      0.010797      0.006313
      5.71920      5.72078     14.84013        -0.002419      0.003896      0.007730
      5.63214     14.80577      5.75460         0.005070      0.004124      0.007035
      5.68513     14.69435     14.78020        -0.002993     -0.000919      0.007448
     14.79152      5.74358      5.76363        -0.008953     -0.002369      0.004003
     14.73366      5.68780     14.78916        -0.004776     -0.001965      0.003472
     14.75735     14.71736      5.70351        -0.007959     -0.011366      0.006384
     14.69938     14.66128     14.72887        -0.003614     -0.004894      0.003832
      3.03467      3.15183      5.79319        -0.004473      0.003792     -0.013709
      2.98847      3.08975     14.81617        -0.001446      0.002924      0.003224
      3.00047     12.12530      5.73333        -0.003315     -0.000457     -0.012512
      2.95420     12.06312     14.75633         0.000095      0.000753      0.003291
     12.14573      3.06613      5.73537        -0.002877      0.015195      0.001856
     12.00235      3.05491     14.77029         0.005699      0.003975     -0.003734
     12.11157     12.04035      5.67515        -0.007018      0.002869      0.005108
     11.96824     12.02870     14.71036         0.003833     -0.001825     -0.005007
      3.12583      5.71238      3.01702         0.000963      0.007091      0.002931
      3.09055      5.64215     12.05637        -0.000555     -0.002181     -0.000904
      3.09171     14.68562      2.95723        -0.000293      0.001955      0.002200
      3.05644     14.61545     11.99638        -0.001034     -0.007277     -0.000809
     12.16105      5.65573      2.97768         0.001109      0.005154      0.002041
     12.10248      5.63626     12.03498        -0.004099     -0.012545     -0.012758
     12.12657     14.62939      2.91812         0.005332     -0.004817     -0.000662
     12.06824     14.60971     11.97492        -0.004789     -0.018752     -0.014690
      5.82382      3.07903      3.19554        -0.002413     -0.000570     -0.009536
      5.77604      2.97559     12.25598         0.013138     -0.000691      0.003985
      5.78968     12.05264      3.13545        -0.002082     -0.006433     -0.008900
      5.74196     11.94924     12.19599         0.012028     -0.004441      0.002769
     14.85968      3.01267      3.13216        -0.008909      0.002410      0.005767
     14.79043      2.96621     12.17301        -0.004350      0.002508      0.001515
     14.82554     11.98655      3.07223        -0.010472     -0.005386      0.006901
     14.75637     11.93990     12.11304        -0.006180     -0.002915     -0.000645
      2.06719      4.33487     17.98384         0.000715      0.005324     -0.008011
      2.10800      4.39852      8.97055        -0.002859      0.007018     -0.013771
      2.03296     13.30840     17.92386         0.001568     -0.001573     -0.008407
      2.07386     13.37168      8.91063        -0.001515     -0.000125     -0.014923
     11.07204      4.29704     17.93703        -0.006109     -0.000327     -0.009062
     11.15965      4.35723      8.96674        -0.003606      0.023548     -0.010741
     11.03812     13.27064     17.87702        -0.007209     -0.007123     -0.007810
     11.12512     13.33049      8.90681        -0.001967      0.017809     -0.012457
      6.75581      4.48595     -0.02760        -0.005736      0.017228      0.010931
      6.66505      4.40934      9.04477         0.013762      0.012524     -0.006708
      6.72194     13.45948     -0.08720        -0.006068      0.010530      0.009693
      6.63089     13.38224      8.98453         0.009655      0.010588     -0.000546
     15.75883      4.44669     -0.08216         0.004253      0.002040      0.013227
     15.71717      4.38017      8.94526        -0.005801     -0.009157      0.028758
     15.72486     13.41991     -0.14219         0.002363     -0.003093      0.012242
     15.68294     13.35348      8.88519        -0.008596     -0.013850      0.027539
      8.95654      2.14852      4.31941        -0.005687      0.038478     -0.004234
      8.89427      2.12235     13.39298        -0.002891     -0.000708     -0.004190
      8.92194     11.12260      4.25992         0.003791      0.023104     -0.006959
      8.86004     11.09560     13.33253        -0.003309     -0.004891      0.000392
     17.95620      2.14715      4.31777         0.005916      0.005570     -0.023436
     17.90264      2.07995     13.34066        -0.009874      0.001218      0.002767
     17.92187     11.12030      4.25797         0.008824      0.002331     -0.023976
     17.86825     11.05323     13.28054        -0.006130     -0.000726      0.001888
      8.94471      6.66246      4.37803        -0.014769      0.020056      0.007496
      8.89626      6.55871     13.45261         0.003398      0.009994      0.029709
      8.91135     15.63627      4.31815        -0.031850      0.000166      0.007695
      8.86225     15.53169     13.39249        -0.000821      0.006447      0.030258
     17.95204      6.58796      4.37497        -0.016573      0.008360     -0.011420
     17.90151      6.53211     13.39652         0.003863      0.003544      0.017404
     17.91784     15.56106      4.31510        -0.015907      0.003161     -0.011554
     17.86751     15.50525     13.33659         0.001814      0.000387      0.015117
      4.39873      8.91714      2.14698         0.000127     -0.011140      0.016013
      4.34702      8.83647     11.14753        -0.005015     -0.026306     -0.003335
      4.36451     17.89033      2.08669         0.001052     -0.012744      0.015331
      4.31288     17.80935     11.08733        -0.006043     -0.031125      0.001154
     13.39837      8.86284      2.09971        -0.019602     -0.017924      0.005265
     13.35896      8.82842     11.09389        -0.005336     -0.020781     -0.013497
     13.36373     17.83596      2.04008        -0.009557     -0.019609     -0.001464
     13.32491     17.80145     11.03385        -0.004694     -0.022734     -0.008997
      4.47270      8.93174      6.67006         0.023060      0.005887     -0.008943
      4.43514      8.85971     15.68660         0.005146      0.011184      0.004512
      4.50679     -0.04233      6.72980         0.024745      0.004856     -0.009904
      4.46921     -0.11361     15.74685         0.006410      0.009883      0.002203
     13.50385      8.86430      6.61012         0.008593      0.013647      0.009714
     13.44014      8.82112     15.63481         0.012510      0.009329      0.003418
     13.46917     17.83762      6.55002         0.016545      0.007714      0.017379
     13.47424     -0.15225     15.69504         0.013728      0.007274      0.001902
      4.46275      2.19553      0.00423        -0.003498      0.010755      0.018576
      4.38240      2.13796      9.03883        -0.014345      0.012901      0.010079
      4.42871     11.16884     -0.05577        -0.003127      0.008618      0.020581
      4.34830     11.11138      8.97913        -0.014893      0.012757      0.009360
     13.46613      2.14923     -0.04295         0.002838      0.005523      0.000638
     13.41190      2.10427      8.97404         0.001195      0.017956     -0.022025
     13.43208     11.12267     -0.10335         0.001997      0.000330      0.006107
     13.37741     11.07762      8.91397        -0.001586      0.017671     -0.024230
      2.17989     -0.03661      4.46682         0.005305      0.008729      0.019456
      2.13962     -0.09820     13.48455         0.003598      0.000054      0.016292
      2.14592      8.93665      4.40715         0.004616      0.011365      0.019199
      2.10552      8.87517     13.42451         0.004983      0.001976      0.015890
     11.10325     17.84484      4.29429        -0.003109     -0.015080      0.015533
     11.14187     -0.12423     13.43669        -0.004802      0.003885      0.009451
     11.13818      8.87211      4.35423        -0.013522     -0.018825      0.015332
     11.10726      8.84955     13.37666         0.000123      0.000430      0.010773
      6.69182      8.92661      4.38000         0.008834     -0.004269     -0.010379
      6.63345      8.83247     13.40601         0.006444      0.000298     -0.019131
      6.72614     -0.04704      4.43993         0.000447      0.000315     -0.011864
      6.59931     17.80569     13.34611         0.006216      0.000586     -0.018428
     15.70084      8.86211      4.32914         0.000629     -0.004177      0.003157
     15.63926      8.80593     13.35188        -0.005031      0.000762     -0.017016
     15.66668     17.83547      4.26920         0.003868     -0.005880      0.005596
     15.60519     17.77924     13.29192        -0.002949     -0.000108     -0.014568
      0.00040      4.45051      2.19381         0.006389      0.003900     -0.000104
     -0.04962      4.38598     11.22813         0.002586      0.006812     -0.002408
     -0.03378     13.42365      2.13377         0.007924      0.002890      0.001899
     -0.08377     13.35898     11.16816         0.003191      0.007322     -0.002818
      9.00749      4.41751      2.14546         0.012371      0.006842     -0.017259
      8.95134      4.35276     11.17865         0.010493      0.009082      0.020459
      8.97394     13.39091      2.08571         0.002491     -0.002179     -0.020548
      8.91698     13.32576     11.11862         0.013273      0.007446      0.015208
      8.85334      4.34687     15.70000         0.001895     -0.002506     -0.003564
      8.81921     13.31971     15.63996         0.000905     -0.001580     -0.003340
     17.91112      4.37271      6.62563        -0.005752     -0.005543     -0.011767
     17.86013      4.31305     15.64356        -0.003025     -0.005577     -0.006712
     17.87692     13.34573      6.56576        -0.006975     -0.006375     -0.010912
     17.82590     13.28614     15.58355        -0.003507     -0.007039     -0.006104
      4.43978      6.62780      8.91858        -0.008830     -0.005531     -0.010289
      4.38697      6.58823     17.94752        -0.003424      0.004791     -0.005621
      4.40565     15.60044      8.85866        -0.008287     -0.004912     -0.012268
      4.35270     15.56127     17.88767        -0.000348      0.006433     -0.006473
     13.47056      6.60090      8.88599        -0.002277      0.006133     -0.020713
     13.39315      6.54582     17.89712        -0.012831     -0.003941      0.004010
     13.43640     15.57423      8.82574        -0.007225     -0.002411     -0.013748
     13.35925     15.51878     17.83720        -0.016485     -0.004318      0.003343
      0.16691      0.17950      0.15294        -0.000863     -0.000744      0.001129
      0.11488      0.11519      9.17049        -0.010887     -0.001160      0.004169
      0.13254      9.15284      0.09298         0.001874     -0.000315      0.002015
      0.08059      9.08862      9.11052        -0.009697     -0.000608      0.003943
      9.16716      0.14295      0.08736         0.002005      0.000603     -0.006487
      9.10926      0.08777      9.12886         0.005339     -0.005009     -0.004479
      9.13292      9.11641      0.02669         0.001255      0.000135     -0.002228
      9.07499      9.06183      9.06953         0.004423     -0.008768     -0.010525
      4.43291      4.44582      4.46163         0.011571      0.004856     -0.002557
      4.39834      4.36621     13.49261         0.000629      0.004112      0.008225
      4.39905     13.41978      4.40201         0.009454     -0.003365     -0.004008
      4.36420     13.33981     13.43256         0.000518      0.001271      0.009202
     13.48101      4.37782      4.40767        -0.014439     -0.003494      0.005677
     13.40560      4.33873     13.44183         0.000776      0.005063     -0.001717
     13.44637     13.35193      4.34793        -0.010011     -0.008025      0.003165
     13.37135     13.31233     13.38157         0.000727      0.002975     -0.000493
      3.23153      3.22490      8.00183         0.001248      0.001068      0.003552
      3.18513      3.14876     17.02596         0.011176     -0.005471      0.001905
      3.19743     12.19795      7.94191         0.002054     -0.000919      0.004978
      3.15082     12.12195     16.96633         0.011535     -0.007262      0.000539
     12.23051      3.20053      7.94487         0.008924     -0.003273     -0.025282
     12.18052      3.10386     16.98191         0.003322     -0.000316      0.004045
     12.19576     12.17354      7.88380         0.009190     -0.002442     -0.004942
     12.14571     12.07672     16.92189         0.006015     -0.002083      0.004744
      5.63281      5.62723      8.06392         0.005577     -0.003964     -0.011167
      5.59227      5.61271     17.09477         0.006975     -0.003303      0.007152
      5.59852     14.60005      8.00370         0.007920     -0.010399     -0.006391
      5.55829     14.58608     17.03501         0.006676     -0.007745      0.006265
     14.65249      5.61725      8.01623         0.004315     -0.002775     -0.004981
     14.58626      5.56281     17.03793         0.002060      0.008404     -0.005321
     14.61792     14.59021      7.95600         0.004984     -0.004484     -0.004479
     14.55180     14.53550     16.97764         0.003243      0.007308     -0.004965
      5.63375      3.32190      0.98923         0.003127      0.004291      0.009462
      5.54860      3.26309     10.05097        -0.009079     -0.000463      0.021375
      5.59970     12.29500      0.92907         0.003072      0.002020      0.010374
      5.51446     12.23621      9.99120        -0.007557      0.000161      0.018066
     14.63904      3.27826      0.93272        -0.001098     -0.002916      0.006846
     14.58294      3.22334      9.96135        -0.003663     -0.009414      0.012586
     14.60510     12.25143      0.87287        -0.003041     -0.006020      0.003307
     14.54930     12.19642      9.90166        -0.012805     -0.016405      0.003802
      3.24261      5.77227      0.76137        -0.010037      0.000304     -0.013140
      3.18678      5.71569      9.78795        -0.005452      0.006188     -0.001706
      3.20819     14.74568      0.70147        -0.009814     -0.003337     -0.012975
      3.15270     14.68855      9.72801        -0.005436      0.003785     -0.000736
     12.24653      5.73170      0.71564        -0.004485     -0.000027     -0.009571
     12.22867      5.67198      9.76603         0.012718      0.011846      0.000070
     12.21273     14.70476      0.65620        -0.003416     -0.002331     -0.013527
     12.19485     14.64506      9.70656         0.007142      0.001319     -0.009613
      8.05998      3.30838      3.15702        -0.001184      0.002411     -0.000849
      8.00129      3.23782     12.16949         0.005955      0.006308     -0.008894
      8.02561     12.28162      3.09652         0.002635     -0.005156      0.003623
      7.96707     12.21072     12.10921         0.003888      0.007501     -0.010457
     17.07404      3.25772      3.08730         0.014238      0.005910     -0.006827
     17.01528      3.19831     12.11981        -0.001665      0.010121     -0.010020
     17.03994     12.23084      3.02733         0.014651      0.004054     -0.006716
     16.98104     12.17143     12.05972        -0.001382      0.009122     -0.010538
      7.94059      5.54825      5.61652        -0.019205     -0.019501      0.024728
      7.95571      5.48247     14.68077         0.002751      0.000101     -0.002766
      7.90609     14.52116      5.55583        -0.020023     -0.027335      0.029873
      7.92163     14.45546     14.62073         0.003191     -0.001429     -0.004203
     17.01751      5.50762      5.60296        -0.000966      0.001932      0.002574
     16.96605      5.45512     14.62847         0.000489     -0.006027      0.004947
     16.98333     14.48070      5.54314        -0.001120     -0.000272      0.002323
     16.93185     14.42816     14.56843        -0.000191     -0.007050      0.004364
      0.89449      5.58858      3.23419        -0.009179      0.009875      0.008706
      0.84812      5.52646     12.26333        -0.004038      0.000294      0.005788
      0.86034     14.56179      3.17425        -0.010609      0.005234      0.007001
      0.81392     14.49944     12.20339        -0.003627     -0.000974      0.005798
      9.90727      5.54271      3.20042         0.010600     -0.009247     -0.003779
      9.85179      5.49455     12.20461         0.017345     -0.002182     -0.000341
      9.87298     14.51548      3.14108         0.019892     -0.015389     -0.007587
      9.81753     14.46770     12.14428         0.017064     -0.005377     -0.001279
      0.78764      3.23803      5.76157        -0.010084     -0.013216     -0.007624
      0.73506      3.17178     14.78527        -0.014423     -0.009624     -0.004762
      0.75342     12.21103      5.70192        -0.009240     -0.017399     -0.010002
      0.70086     12.14488     14.72528        -0.014405     -0.010981     -0.004918
      9.85681      3.21869      5.65737         0.023278      0.000592      0.000998
      9.74118      3.14057     14.73576        -0.000505     -0.002514     -0.001130
      9.82282     12.19164      5.59852         0.015069     -0.005448     -0.003288
      9.70688     12.11351     14.67556         0.001361     -0.003401     -0.001369
      3.27238      7.90490      3.29568        -0.001637     -0.007690     -0.007373
      3.21219      7.83865     12.29867        -0.001851     -0.003964     -0.000251
      3.23784     16.87790      3.23512        -0.002454     -0.005389     -0.006234
      3.17776     16.81179     12.23884         0.000079     -0.004368     -0.001995
     12.26659      7.84480      3.24232        -0.013663      0.005216      0.016509
     12.20950      7.83084     12.23514        -0.008065      0.003652      0.009190
     12.23186     16.81859      3.18238        -0.006930     -0.009373      0.010998
     12.17522     16.80425     12.17480        -0.007984     -0.002247      0.009965
      5.76253      8.05838      5.60648         0.008067      0.011287     -0.012439
      5.68345      7.95783     14.61168         0.001427     -0.002335      0.002426
      5.72834     17.03130      5.54611         0.004780      0.010265     -0.008252
      5.64943     16.93135     14.55207         0.001233     -0.004141      0.001445
     14.75570      7.97649      5.53233        -0.008283      0.010935      0.007176
     14.68134      7.92396     14.54921         0.004872     -0.006143     -0.007207
     14.72171     16.95015      5.47280        -0.005735      0.008090      0.006232
     14.64716     16.89750     14.48938         0.005607     -0.008197     -0.007832
      3.27830      0.94406      5.67384         0.010253     -0.002620      0.013000
      3.24448      0.88101     14.68597         0.009678      0.000302      0.003596
      3.24426      9.91743      5.61380         0.010551     -0.000247      0.013643
      3.21059      9.85444     14.62573         0.009059      0.000824      0.003698
     12.25857      0.85974      5.64793         0.003302      0.023106      0.001947
     12.23749      0.84478     14.64855         0.001802      0.003777     -0.004019
     12.22440      9.83402      5.58868        -0.000386      0.009294     -0.005343
     12.20335      9.81837     14.58849         0.001161      0.003732     -0.005206
      5.73174      0.82517      3.25451        -0.004990      0.004875      0.002023
      5.69074      0.72014     12.25357        -0.001521     -0.002526     -0.002028
      5.69745      9.79878      3.19471        -0.003863      0.004515      0.002128
      5.65668      9.69375     12.19364        -0.002425     -0.001607     -0.003109
     14.73433      0.76074      3.20489         0.004580      0.006600     -0.007326
     14.68879      0.71137     12.21635         0.000994      0.004319     -0.001066
     14.70014      9.73451      3.14507         0.001638      0.003218     -0.007734
     14.65458      9.68495     12.15646        -0.001250      0.003323     -0.002937
      7.68807      7.74586      3.50387        -0.006871     -0.002687     -0.004027
      7.63919      7.64149     12.55686         0.005388     -0.002797      0.001978
      7.65374     16.71900      3.44438        -0.005771     -0.005503     -0.012183
      7.60482     16.61444     12.49699         0.006391     -0.004237      0.003403
     16.70432      7.67668      3.47170         0.009509      0.003715     -0.008546
     16.64816      7.61899     12.50042        -0.008203     -0.000031     -0.006937
     16.67034     16.65010      3.41190         0.009077      0.000806     -0.009403
     16.61413     16.59228     12.44046        -0.008104     -0.002091     -0.006322
      1.17454      1.17471      3.37598        -0.006813     -0.008710     -0.002985
      1.11879      1.10867     12.39842        -0.001577     -0.008865      0.000360
      1.14018     10.14754      3.31634        -0.005060     -0.008598     -0.004714
      1.08460     10.08187     12.33837        -0.001708     -0.008340      0.000230
     10.15781      1.09924      3.29537         0.006564      0.003003     -0.014483
     10.11708      1.08182     12.34823         0.001195     -0.001832      0.002364
     10.12256     10.07267      3.23492         0.012960     -0.005268      0.001305
     10.08248     10.05483     12.28793         0.001983     -0.001151      0.001826
      1.08551      7.79519      5.49567        -0.007394     -0.002155      0.015380
      1.03771      7.73885     14.51493         0.000227      0.001649      0.004733
      1.05170     16.76800      5.43581        -0.008989     -0.003431      0.014153
      1.00362     16.71180     14.45512         0.000127      0.001093      0.003533
     10.04066      7.76001      5.47283         0.013610      0.003909      0.020069
     10.04346      7.69902     14.46206         0.002732     -0.001394     -0.015995
     10.00733     16.73283      5.41271         0.009448      0.001280      0.036589
     10.00961     16.67187     14.40175         0.001385     -0.003859     -0.012985
      7.69882      1.16382      5.30935        -0.003000      0.017042     -0.001266
      7.61194      1.09738     14.31827        -0.003562      0.003581     -0.013835
      7.66467     10.13736      5.24985        -0.002967      0.014040     -0.007146
      7.57794     10.07046     14.25827        -0.003012      0.005583     -0.013848
     16.68413      1.11749      5.24869         0.000613      0.003228     -0.004426
     16.62764      1.05531     14.27436        -0.006666     -0.001124     -0.000876
     16.64961     10.09102      5.18875         0.000134      0.000415     -0.004395
     16.59323     10.02877     14.21422        -0.006236     -0.001615      0.000131
      3.62136      7.56873      7.65212         0.016770      0.010857     -0.016101
      3.55240      7.55557     16.71531        -0.002041      0.012429     -0.009753
      3.58732     16.54138      7.59203         0.015187      0.006563     -0.012492
      3.51824     16.52867     16.65543        -0.003405      0.010023     -0.010051
     12.63081      7.56009      7.65138        -0.015946     -0.008341     -0.001890
     12.56020      7.51599     16.66473        -0.002496      0.002135     -0.001938
     12.59616     16.53344      7.59176        -0.011434     -0.010217     -0.002227
     12.52602     16.48878     16.60465        -0.001204      0.000251     -0.001274
      3.35366      1.15078      1.17510         0.001758     -0.007077      0.001866
      3.28150      1.05894     10.17933         0.006843     -0.006987     -0.002815
      3.32006     10.12362      1.11497        -0.003268     -0.005162      0.003307
      3.24722     10.03209     10.11896         0.008674     -0.006220     -0.002063
     12.35644      1.10126      1.12027        -0.008305     -0.004494      0.001236
     12.28729      1.04093     10.11381         0.000038     -0.001044     -0.000993
     12.32205     10.07456      1.06000        -0.003680     -0.007231      0.003727
     12.25206     10.01365     10.05350         0.012687      0.003030     -0.006568
      5.49175      1.09486      7.89751         0.002416     -0.002409     -0.006745
      5.46130      1.03166     16.90529         0.010137      0.006777      0.003129
      5.45770     10.06833      7.83797         0.002427     -0.001087     -0.007073
      5.42685     10.00476     16.84542         0.012724      0.006760      0.003438
     14.50304      1.08579      7.79694        -0.004149      0.005394      0.007747
     14.46558      0.99778     16.84608         0.012651      0.001952      0.007566
     14.46947     10.05910      7.73662        -0.015098      0.009841      0.014926
     14.43183      9.97039     16.78654         0.008813      0.003685      0.007846
      5.36770      7.69312      1.08955         0.002326      0.000286      0.002210
      5.33197      7.61869     10.08456        -0.000250     -0.015033     -0.011276
      5.33383     16.66631      1.02940        -0.000521     -0.002192      0.001115
      5.29780     16.59127     10.02473        -0.000109     -0.018174     -0.011448
     14.37692      7.64447      1.03959        -0.000037     -0.001828     -0.002324
     14.34939      7.60614     10.04828        -0.009479     -0.011698      0.001789
     14.34253     16.61779      0.97970         0.003284     -0.005236     -0.005253
     14.31489     16.57877      9.98885        -0.004123     -0.015110     -0.001852
      7.74224      3.47343      7.73470        -0.022812     -0.005921      0.005457
      7.68479      3.47595     16.71598        -0.005791      0.006442      0.007153
      7.70817     12.44644      7.67495        -0.029514     -0.012818      0.010474
      7.65061     12.44916     16.65613        -0.006563      0.004038      0.008796
     16.74683      3.49560      7.63956        -0.004646     -0.004317      0.009637
     16.69109      3.44291     16.65923        -0.003288     -0.001260      0.005960
     16.71260     12.46879      7.57972        -0.004615     -0.007199      0.009337
     16.65694     12.41594     16.59937        -0.001806     -0.002340      0.004535
      1.16047      3.46904      1.23295         0.001044      0.013867     -0.011551
      1.10710      3.40428     10.26235        -0.012560      0.001161     -0.000233
      1.12624     12.44223      1.17280         0.002195      0.011707     -0.010984
      1.07309     12.37752     10.20246        -0.011854     -0.001607     -0.001231
     10.15796      3.42811      1.18623         0.007751      0.008508     -0.001110
     10.09852      3.36924     10.20059        -0.003629     -0.000528      0.010673
     10.12395     12.40168      1.12608         0.009030      0.003536     -0.001078
     10.06393     12.34165     10.14068         0.000759      0.009778      0.003154
      7.91676      5.41031      1.15147        -0.004472      0.011399      0.004248
      7.86730      5.33676     10.15817         0.005581     -0.000860      0.012751
      7.88259     14.38352      1.09214        -0.003673      0.008517      0.001342
      7.83299     14.30982     10.09803         0.005233     -0.007190      0.012214
     16.92040      5.37151      1.09123         0.001012     -0.000665      0.000239
     16.87272      5.30624     10.12076         0.005612      0.004349      0.006880
     16.88604     14.34462      1.03141         0.002389     -0.000872      0.000199
     16.83846     14.27911     10.06088         0.005862      0.005696      0.006318
      1.06853      5.34520      7.71003        -0.008477      0.001746      0.001349
      1.02521      5.27976     16.72638        -0.006861     -0.001731     -0.000674
      1.03458     14.31806      7.64995        -0.008968      0.000755      0.002098
      0.99090     14.25295     16.66639        -0.007070     -0.003584     -0.001485
     10.06360      5.36724      7.71936        -0.002416      0.005378     -0.028920
     10.02473      5.24759     16.68394         0.004046     -0.015530     -0.003181
     10.02920     14.34119      7.65868        -0.003698     -0.013155     -0.021188
      9.99065     14.22067     16.62374         0.004419     -0.016905     -0.003867
      8.90246      4.41358      6.67475         0.014047      0.006042      0.006058
      8.86723     13.38668      6.61481         0.040323      0.014285      0.007871
 -----------------------------------------------------------------------------------
    total drift:                                0.066657      0.026811      0.130196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.11629439 eV

  energy  without entropy=    -2609.04676448  energy(sigma->0) =    -2609.08152943
 
 d Force = 0.2834619E-02[ 0.226E-02, 0.341E-02]  d Energy = 0.2520808E-02 0.314E-03
 d Force = 0.4044807E+01[ 0.406E+01, 0.403E+01]  d Ewald  = 0.1016898E+02-0.612E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0808: real time    1.1548


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002521  1 .order   -0.002877   -0.003472   -0.002283
  (g-gl).g = 0.469E-02      g.g   = 0.553E-02  gl.gl    = 0.411E-02
 g(Force)  = 0.540E-02   g(Stress)= 0.135E-03 ortho     =-0.103E-04
 gamma     =   1.14066
 trial     =   0.62876
 opt step  =   1.83586  (harmonic =   1.83586) maximal distance =0.00498196
 next E    = -2609.118842   (d E  =  -0.00507)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4249: real time    0.5364
    FEWALD:  cpu time    0.0290: real time    0.0306
    GENKIN:  cpu time    0.1140: real time    0.1137
    ORTHCH:  cpu time  126.1508: real time  129.1681
    CHARGE:  cpu time   15.0897: real time   15.1190
     LOOP+:  cpu time11369.8685: real time11604.0213


--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0236
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  490.8714: real time  501.7342
    CORREC:  cpu time  119.3489: real time  120.6147
    CHARGE:  cpu time   15.2307: real time   15.2711
    --------------------------------------------
      LOOP:  cpu time  627.2636: real time  639.4475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1264440E+01  (-0.6534423E+00)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.8968193 magnetization     201.5142514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123267.48164069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12412.10542661
  PAW double counting   =    309827.95926273  -316238.29704226
  entropy T*S    EENTRO =        -0.06391987
  eigenvalues    EBANDS =    -40466.27063327
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2607.85178175 eV

  energy without entropy =    -2607.78786187  energy(sigma->0) =    -2607.81982181


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0264
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  490.5534: real time  502.0149
    CORREC:  cpu time  119.5818: real time  120.9247
    CHARGE:  cpu time   15.1297: real time   15.1415
    --------------------------------------------
      LOOP:  cpu time  626.3558: real time  639.2213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6631054E+00  (-0.2255600E+00)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.8820204 magnetization     201.5118358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123237.24704389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.88443446
  PAW double counting   =    309762.32314390  -316168.74793742
  entropy T*S    EENTRO =        -0.06713973
  eigenvalues    EBANDS =    -40499.86593934
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.51488711 eV

  energy without entropy =    -2608.44774738  energy(sigma->0) =    -2608.48131724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0238: real time    1.0309
    SETDIJ:  cpu time    0.0650: real time    0.0660
    TRIAL :  cpu time  491.5643: real time  501.4585
    CORREC:  cpu time  119.2489: real time  120.5840
    CHARGE:  cpu time   15.0667: real time   15.0776
    --------------------------------------------
      LOOP:  cpu time  627.0047: real time  638.2969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2158402E+00  (-0.2106042E+00)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9354712 magnetization     201.5139641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123232.32589764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.68685982
  PAW double counting   =    309757.89376271  -316164.26392861
  entropy T*S    EENTRO =        -0.07119462
  eigenvalues    EBANDS =    -40504.85675890
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.73072730 eV

  energy without entropy =    -2608.65953267  energy(sigma->0) =    -2608.69512998


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0128: real time    1.0209
    SETDIJ:  cpu time    0.0670: real time    0.0668
    TRIAL :  cpu time  495.5997: real time  501.2635
    CORREC:  cpu time  119.4918: real time  120.7875
    CHARGE:  cpu time   15.2747: real time   15.3146
    --------------------------------------------
      LOOP:  cpu time  631.4580: real time  638.5060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2106620E+00  (-0.7868151E-01)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9684421 magnetization     201.5161318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123238.62104215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.93608397
  PAW double counting   =    309781.66441848  -316189.77270738
  entropy T*S    EENTRO =        -0.06795721
  eigenvalues    EBANDS =    -40497.27932259
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.94138925 eV

  energy without entropy =    -2608.87343204  energy(sigma->0) =    -2608.90741065


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0250
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  490.7514: real time  501.4819
    CORREC:  cpu time  119.3908: real time  120.6494
    CHARGE:  cpu time   15.0707: real time   15.0829
    --------------------------------------------
      LOOP:  cpu time  626.3188: real time  638.3867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7753403E-01  (-0.3941364E-01)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9796110 magnetization     201.5160423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123244.82643299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.20347015
  PAW double counting   =    309795.25070408  -316204.00200232
  entropy T*S    EENTRO =        -0.06772709
  eigenvalues    EBANDS =    -40490.77908003
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.01892328 eV

  energy without entropy =    -2608.95119619  energy(sigma->0) =    -2608.98505974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0318: real time    1.0399
    SETDIJ:  cpu time    0.0650: real time    0.0661
    TRIAL :  cpu time  489.7705: real time  501.9349
    CORREC:  cpu time  114.8725: real time  120.6593
    CHARGE:  cpu time   15.1507: real time   15.2041
    --------------------------------------------
      LOOP:  cpu time  620.9066: real time  638.9579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3905331E-01  (-0.2920249E-01)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9775385 magnetization     201.5137415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123247.50300458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.34687442
  PAW double counting   =    309798.93275385  -316207.67791595
  entropy T*S    EENTRO =        -0.06967892
  eigenvalues    EBANDS =    -40488.29133229
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.05797659 eV

  energy without entropy =    -2608.98829767  energy(sigma->0) =    -2609.02313713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0270
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  491.5403: real time  501.4920
    CORREC:  cpu time  110.7802: real time  120.8521
    CHARGE:  cpu time   15.1387: real time   15.1879
    --------------------------------------------
      LOOP:  cpu time  618.5480: real time  638.6737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2923248E-01  (-0.1160521E-01)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9686012 magnetization     201.5109719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123247.79519959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.39749545
  PAW double counting   =    309795.55934091  -316203.93447439
  entropy T*S    EENTRO =        -0.06907433
  eigenvalues    EBANDS =    -40488.44706757
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08720906 eV

  energy without entropy =    -2609.01813473  energy(sigma->0) =    -2609.05267190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0458: real time    1.0520
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  494.2889: real time  502.0613
    CORREC:  cpu time  110.4772: real time  120.5722
    CHARGE:  cpu time   15.1137: real time   15.1279
    --------------------------------------------
      LOOP:  cpu time  620.9936: real time  638.9265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157077E-01  (-0.7229526E-02)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9634814 magnetization     201.5095413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123246.37145332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.31081965
  PAW double counting   =    309789.04720826  -316197.17782938
  entropy T*S    EENTRO =        -0.06836935
  eigenvalues    EBANDS =    -40490.04082576
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09877983 eV

  energy without entropy =    -2609.03041048  energy(sigma->0) =    -2609.06459515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0248: real time    1.0319
    SETDIJ:  cpu time    0.0670: real time    0.0666
    TRIAL :  cpu time  491.5483: real time  501.9919
    CORREC:  cpu time  110.6012: real time  120.6955
    CHARGE:  cpu time   15.2167: real time   15.2705
    --------------------------------------------
      LOOP:  cpu time  618.4600: real time  639.1085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7226424E-02  (-0.4694452E-02)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9644305 magnetization     201.5094028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123245.57630007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.24270626
  PAW double counting   =    309785.16745903  -316193.21457344
  entropy T*S    EENTRO =        -0.06940430
  eigenvalues    EBANDS =    -40490.85930374
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10600626 eV

  energy without entropy =    -2609.03660196  energy(sigma->0) =    -2609.07130411


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0279
    SETDIJ:  cpu time    0.0860: real time    0.0861
    TRIAL :  cpu time  494.4148: real time  501.8698
    CORREC:  cpu time  115.1715: real time  120.8265
    CHARGE:  cpu time   15.2147: real time   15.2720
    --------------------------------------------
      LOOP:  cpu time  625.9098: real time  639.1291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4694373E-02  (-0.2901050E-02)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9676820 magnetization     201.5102705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123245.40060072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.21609920
  PAW double counting   =    309784.95984022  -316193.11577036
  entropy T*S    EENTRO =        -0.06930961
  eigenvalues    EBANDS =    -40490.90323971
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11070063 eV

  energy without entropy =    -2609.04139102  energy(sigma->0) =    -2609.07604582


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0263
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  491.1543: real time  502.8901
    CORREC:  cpu time  119.4058: real time  120.6853
    CHARGE:  cpu time   15.1237: real time   15.1821
    --------------------------------------------
      LOOP:  cpu time  626.7777: real time  639.9049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2901364E-02  (-0.2110627E-02)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9705901 magnetization     201.5112573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123245.71923595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.22822484
  PAW double counting   =    309785.84295929  -316194.10690324
  entropy T*S    EENTRO =        -0.06884962
  eigenvalues    EBANDS =    -40490.49171237
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11360199 eV

  energy without entropy =    -2609.04475237  energy(sigma->0) =    -2609.07917718


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0267
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  495.1777: real time  500.8966
    CORREC:  cpu time  115.2095: real time  120.8956
    CHARGE:  cpu time   15.1037: real time   15.1362
    --------------------------------------------
      LOOP:  cpu time  626.5797: real time  638.0698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2111051E-02  (-0.1008843E-02)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9713452 magnetization     201.5115841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123245.98114264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25305932
  PAW double counting   =    309786.47695523  -316194.79004755
  entropy T*S    EENTRO =        -0.06933571
  eigenvalues    EBANDS =    -40490.20806284
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11571304 eV

  energy without entropy =    -2609.04637734  energy(sigma->0) =    -2609.08104519


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0468: real time    1.0539
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  494.6028: real time  501.6359
    CORREC:  cpu time  110.7242: real time  120.7523
    CHARGE:  cpu time   15.1487: real time   15.1789
    --------------------------------------------
      LOOP:  cpu time  621.5895: real time  638.7335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007018E-02  (-0.5575655E-03)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9713539 magnetization     201.5117227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123245.86357479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.26790445
  PAW double counting   =    309786.45381577  -316194.74267869
  entropy T*S    EENTRO =        -0.06921589
  eigenvalues    EBANDS =    -40490.36522615
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11672006 eV

  energy without entropy =    -2609.04750417  energy(sigma->0) =    -2609.08211212


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0308: real time    1.0391
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  491.4643: real time  502.6863
    CORREC:  cpu time  110.6322: real time  120.6491
    CHARGE:  cpu time   15.0747: real time   15.0910
    --------------------------------------------
      LOOP:  cpu time  618.2750: real time  639.5848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5568331E-03  (-0.3598564E-03)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9711805 magnetization     201.5116379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123245.85204198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.27382453
  PAW double counting   =    309786.36157740  -316194.62260064
  entropy T*S    EENTRO =        -0.06906923
  eigenvalues    EBANDS =    -40490.41119536
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11727690 eV

  energy without entropy =    -2609.04820767  energy(sigma->0) =    -2609.08274228


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0259
    SETDIJ:  cpu time    0.0660: real time    0.0663
    TRIAL :  cpu time  498.1203: real time  502.7573
    CORREC:  cpu time  115.9094: real time  120.6851
    CHARGE:  cpu time   15.1417: real time   15.1655
    --------------------------------------------
      LOOP:  cpu time  630.2582: real time  639.7480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3598630E-03  (-0.1466736E-03)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9709606 magnetization     201.5114734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123245.88221278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.27268440
  PAW double counting   =    309786.43067026  -316194.68059827
  entropy T*S    EENTRO =        -0.06904600
  eigenvalues    EBANDS =    -40490.39148619
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11763676 eV

  energy without entropy =    -2609.04859076  energy(sigma->0) =    -2609.08311376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time    1.0308: real time    1.0379
    SETDIJ:  cpu time    0.0650: real time    0.0659
    TRIAL :  cpu time  495.6896: real time  502.2887
    CORREC:  cpu time  114.9745: real time  120.6522
    CHARGE:  cpu time   15.0677: real time   15.1179
    --------------------------------------------
      LOOP:  cpu time  626.8617: real time  639.2425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1466642E-03  (-0.1362341E-03)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9706145 magnetization     201.5112138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123245.92426683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.26725741
  PAW double counting   =    309786.55879637  -316194.81634592
  entropy T*S    EENTRO =        -0.06917405
  eigenvalues    EBANDS =    -40490.33655351
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11778342 eV

  energy without entropy =    -2609.04860938  energy(sigma->0) =    -2609.08319640


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0298
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  490.7114: real time  503.0935
    CORREC:  cpu time  110.7462: real time  120.7675
    CHARGE:  cpu time   15.3287: real time   15.3870
    --------------------------------------------
      LOOP:  cpu time  617.8781: real time  640.3905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1362067E-03  (-0.7665338E-04)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9701142 magnetization     201.5110979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123245.91206223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25943090
  PAW double counting   =    309786.65550371  -316194.92465595
  entropy T*S    EENTRO =        -0.06905164
  eigenvalues    EBANDS =    -40490.32933706
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11791963 eV

  energy without entropy =    -2609.04886799  energy(sigma->0) =    -2609.08339381


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time    1.0228: real time    1.0315
    SETDIJ:  cpu time    0.0770: real time    0.0773
    TRIAL :  cpu time  494.9588: real time  511.9809
    CORREC:  cpu time  140.2657: real time  162.6462
    EDDIAG:  cpu time  112.7779: real time  120.6985
    CHARGE:  cpu time   15.1557: real time   15.1691
    --------------------------------------------
      LOOP:  cpu time  764.2788: real time  811.6762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7679866E-04  (-0.4473905E-04)
 number of electron    2882.0000117 magnetization     318.0000057
 augmentation part      857.9699279 magnetization     201.5110666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9067.91949424
  Ewald energy   TEWEN  =   -170725.40737075
  -Hartree energ DENC   =   -123245.84708622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.25520526
  PAW double counting   =    309786.36156880  -316194.62255881
  entropy T*S    EENTRO =        -0.06909736
  eigenvalues    EBANDS =    -40490.39844887
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11799643 eV

  energy without entropy =    -2609.04889907  energy(sigma->0) =    -2609.08344775


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.7876


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6801       2 -43.6548       3 -43.6796       4 -43.6526       5 -43.6866
       6 -43.7335       7 -43.6887       8 -43.7290       9 -45.9998      10 -46.0332
      11 -45.9979      12 -46.0341      13 -45.9352      14 -45.9206      15 -45.9364
      16 -45.9209      17 -46.0774      18 -45.8470      19 -46.0715      20 -45.8461
      21 -45.8476      22 -45.8245      23 -45.8452      24 -45.8228      25 -45.9039
      26 -45.8583      27 -45.9050      28 -45.8591      29 -46.0492      30 -45.8607
      31 -46.0445      32 -45.8617      33 -45.8959      34 -45.6676      35 -45.8938
      36 -45.6673      37 -45.6611      38 -45.6270      39 -45.6602      40 -45.6279
      41 -45.5661      42 -45.5296      43 -45.5654      44 -45.5293      45 -45.7146
      46 -45.5554      47 -45.7128      48 -45.5566      49 -45.6162      50 -45.6183
      51 -45.6161      52 -45.6181      53 -45.6680      54 -45.6365      55 -45.6648
      56 -45.6363      57 -45.6821      58 -45.6096      59 -45.6804      60 -45.6066
      61 -45.5634      62 -45.5849      63 -45.5660      64 -45.5847      65 -82.4188
      66 -82.3945      67 -82.4181      68 -82.3921      69 -82.4215      70 -82.4633
      71 -82.4212      72 -82.4621      73 -82.3903      74 -82.4823      75 -82.3914
      76 -82.4752      77 -82.3478      78 -82.3476      79 -82.3470      80 -82.3473
      81 -82.4757      82 -82.3925      83 -82.4711      84 -82.3913      85 -82.3692
      86 -82.3482      87 -82.3684      88 -82.3466      89 -82.3910      90 -82.3981
      91 -82.3939      92 -82.3988      93 -82.3768      94 -82.3588      95 -82.3769
      96 -82.3599      97 -82.3944      98 -82.3523      99 -82.3962     100 -82.3573
     101 -82.3021     102 -82.3229     103 -82.3052     104 -82.3235     105 -82.3901
     106 -82.3568     107 -82.3947     108 -82.3576     109 -82.3177     110 -82.3448
     111 -82.3189     112 -82.3462     113 -82.3805     114 -82.3094     115 -82.3798
     116 -82.2999     117 -82.3541     118 -82.3023     119 -82.3525     120 -82.3018
     121 -82.3749     122 -82.3488     123 -82.3738     124 -82.3460     125 -82.2423
     126 -82.3475     127 -82.2374     128 -82.3470     129 -76.4629     130 -76.3753
     131 -76.4646     132 -76.3756     133 -76.3497     134 -76.3381     135 -76.3481
     136 -76.3395     137 -76.4257     138 -76.4111     139 -76.4250     140 -76.4108
     141 -76.5062     142 -76.5121     143 -76.5055     144 -76.5124     145 -76.3798
     146 -76.3798     147 -76.3561     148 -76.3473     149 -76.3557     150 -76.3472
     151 -76.4388     152 -76.3864     153 -76.4408     154 -76.3875     155 -76.3821
     156 -76.3541     157 -76.3837     158 -76.3549     159 -71.2439     160 -71.2555
     161 -71.2427     162 -71.2547     163 -71.2862     164 -71.4263     165 -71.2867
     166 -71.4246     167 -71.2888     168 -71.1968     169 -71.2883     170 -71.1957
     171 -71.2599     172 -71.1938     173 -71.2610     174 -71.1952     175 -72.3815
     176 -72.3846     177 -72.3784     178 -72.3841     179 -72.4540     180 -72.3765
     181 -72.4511     182 -72.3764     183 -72.4453     184 -72.3240     185 -72.4450
     186 -72.3241     187 -72.3019     188 -72.2837     189 -72.3030     190 -72.2841
     191 -72.3713     192 -72.4387     193 -72.3721     194 -72.4349     195 -72.3448
     196 -72.3426     197 -72.3434     198 -72.3406     199 -72.3624     200 -72.3568
     201 -72.3635     202 -72.3577     203 -72.3559     204 -72.4513     205 -72.3562
     206 -72.4509     207 -72.4213     208 -72.3059     209 -72.4181     210 -72.3051
     211 -72.2807     212 -72.2531     213 -72.2805     214 -72.2540     215 -73.0290
     216 -72.2832     217 -73.0328     218 -72.2838     219 -72.2737     220 -72.2511
     221 -72.2735     222 -72.2510     223 -72.2793     224 -72.2628     225 -72.2796
     226 -72.2634     227 -72.3911     228 -72.3215     229 -72.3927     230 -72.3225
     231 -72.3202     232 -72.2970     233 -72.3192     234 -72.2955     235 -73.0792
     236 -72.3374     237 -73.0738     238 -72.3370     239 -72.3823     240 -72.3426
     241 -72.3820     242 -72.3443     243 -72.3330     244 -72.3449     245 -72.3356
     246 -72.3481     247 -72.3992     248 -72.3069     249 -72.4038     250 -72.3065
     251 -72.3043     252 -72.2828     253 -72.3053     254 -72.2845     255 -72.4098
     256 -72.3616     257 -72.4089     258 -72.3605     259 -72.4067     260 -72.3668
     261 -72.4041     262 -72.3650     263 -72.3734     264 -72.3272     265 -72.3710
     266 -72.3254     267 -72.3134     268 -72.2944     269 -72.3127     270 -72.2929
     271 -72.4208     272 -72.3360     273 -72.4220     274 -72.3372     275 -72.2911
     276 -72.2759     277 -72.2915     278 -72.2772     279 -72.3949     280 -72.3754
     281 -72.3939     282 -72.3732     283 -72.4845     284 -72.4187     285 -72.4802
     286 -72.4188     287 -72.3515     288 -72.3228     289 -72.3508     290 -72.3238
     291 -72.4184     292 -72.3571     293 -72.4235     294 -72.3594     295 -72.4672
     296 -72.3314     297 -72.4627     298 -72.3297     299 -72.3029     300 -72.2796
     301 -72.3032     302 -72.2781     303 -72.4072     304 -72.3283     305 -72.4106
     306 -72.3292     307 -72.3648     308 -72.3186     309 -72.3662     310 -72.3202
     311 -72.4017     312 -72.4016     313 -72.4012     314 -72.3978     315 -72.3738
     316 -72.3974     317 -72.3712     318 -72.3950     319 -72.4195     320 -72.3506
     321 -72.4152     322 -72.3503     323 -72.3532     324 -72.3331     325 -72.3507
     326 -72.3312     327 -72.3050     328 -72.3157     329 -72.3065     330 -72.3186
     331 -72.2476     332 -72.2727     333 -72.2495     334 -72.2745     335 -73.0956
     336 -72.3150     337 -73.0869     338 -72.3140     339 -72.2845     340 -72.2737
     341 -72.2837     342 -72.2732     343 -72.3971     344 -72.3913     345 -72.3950
     346 -72.3899     347 -72.4252     348 -72.5384     349 -72.4248     350 -72.5366
     351 -72.2944     352 -72.4159     353 -72.2975     354 -72.4154     355 -72.2404
     356 -72.2389     357 -72.2405     358 -72.2386     359 -72.2930     360 -72.2921
     361 -72.2939     362 -72.2931     363 -73.0530     364 -72.3037     365 -73.0529
     366 -72.3040     367 -79.0355     368 -79.0346
 
 
 
 E-fermi :   2.8586     XC(G=0):  -8.9806     alpha+bet : -9.3187


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0404      1.00000
      2     -55.0392      1.00000
      3     -54.1966      1.00000
      4     -54.1916      1.00000
      5     -54.1903      1.00000
      6     -54.1896      1.00000
      7     -54.1826      1.00000
      8     -54.1783      1.00000
      9     -54.1642      1.00000
     10     -54.1628      1.00000
     11     -54.1579      1.00000
     12     -54.1570      1.00000
     13     -54.1532      1.00000
     14     -54.1526      1.00000
     15     -54.1521      1.00000
     16     -54.1517      1.00000
     17     -54.1321      1.00000
     18     -54.1321      1.00000
     19     -54.1314      1.00000
     20     -54.1312      1.00000
     21     -54.1309      1.00000
     22     -54.1305      1.00000
     23     -54.1302      1.00000
     24     -54.1288      1.00000
     25     -54.1276      1.00000
     26     -54.1260      1.00000
     27     -54.1252      1.00000
     28     -54.1244      1.00000
     29     -54.1236      1.00000
     30     -54.1211      1.00000
     31     -54.1183      1.00000
     32     -54.1183      1.00000
     33     -54.1181      1.00000
     34     -54.1178      1.00000
     35     -54.1159      1.00000
     36     -54.1142      1.00000
     37     -54.1135      1.00000
     38     -54.1131      1.00000
     39     -54.1130      1.00000
     40     -54.1120      1.00000
     41     -54.1115      1.00000
     42     -54.1114      1.00000
     43     -54.1103      1.00000
     44     -54.1095      1.00000
     45     -54.1027      1.00000
     46     -54.1017      1.00000
     47     -54.1016      1.00000
     48     -54.1011      1.00000
     49     -54.1003      1.00000
     50     -54.0970      1.00000
     51     -54.0941      1.00000
     52     -54.0931      1.00000
     53     -54.0930      1.00000
     54     -54.0916      1.00000
     55     -54.0915      1.00000
     56     -54.0912      1.00000
     57     -54.0910      1.00000
     58     -54.0900      1.00000
     59     -54.0900      1.00000
     60     -54.0893      1.00000
     61     -54.0888      1.00000
     62     -54.0888      1.00000
     63     -54.0888      1.00000
     64     -54.0885      1.00000
     65     -54.0871      1.00000
     66     -54.0867      1.00000
     67     -54.0862      1.00000
     68     -54.0844      1.00000
     69     -54.0837      1.00000
     70     -54.0831      1.00000
     71     -54.0825      1.00000
     72     -54.0802      1.00000
     73     -54.0783      1.00000
     74     -54.0775      1.00000
     75     -54.0774      1.00000
     76     -54.0766      1.00000
     77     -54.0764      1.00000
     78     -54.0754      1.00000
     79     -54.0752      1.00000
     80     -54.0751      1.00000
     81     -54.0739      1.00000
     82     -54.0736      1.00000
     83     -54.0734      1.00000
     84     -54.0729      1.00000
     85     -54.0729      1.00000
     86     -54.0711      1.00000
     87     -54.0708      1.00000
     88     -54.0700      1.00000
     89     -54.0698      1.00000
     90     -54.0690      1.00000
     91     -54.0682      1.00000
     92     -54.0681      1.00000
     93     -54.0677      1.00000
     94     -54.0674      1.00000
     95     -54.0665      1.00000
     96     -54.0653      1.00000
     97     -54.0610      1.00000
     98     -54.0596      1.00000
     99     -54.0590      1.00000
    100     -54.0580      1.00000
    101     -54.0567      1.00000
    102     -54.0563      1.00000
    103     -54.0554      1.00000
    104     -54.0542      1.00000
    105     -54.0531      1.00000
    106     -54.0520      1.00000
    107     -54.0516      1.00000
    108     -54.0515      1.00000
    109     -54.0513      1.00000
    110     -54.0508      1.00000
    111     -54.0508      1.00000
    112     -54.0507      1.00000
    113     -54.0496      1.00000
    114     -54.0495      1.00000
    115     -54.0495      1.00000
    116     -54.0485      1.00000
    117     -54.0475      1.00000
    118     -54.0473      1.00000
    119     -54.0471      1.00000
    120     -54.0466      1.00000
    121     -54.0465      1.00000
    122     -54.0463      1.00000
    123     -54.0460      1.00000
    124     -54.0450      1.00000
    125     -54.0421      1.00000
    126     -54.0419      1.00000
    127     -54.0417      1.00000
    128     -54.0415      1.00000
    129     -54.0412      1.00000
    130     -54.0411      1.00000
    131     -54.0373      1.00000
    132     -54.0360      1.00000
    133     -54.0353      1.00000
    134     -54.0323      1.00000
    135     -54.0319      1.00000
    136     -54.0309      1.00000
    137     -54.0307      1.00000
    138     -54.0307      1.00000
    139     -54.0297      1.00000
    140     -54.0293      1.00000
    141     -54.0287      1.00000
    142     -54.0281      1.00000
    143     -54.0275      1.00000
    144     -54.0275      1.00000
    145     -54.0273      1.00000
    146     -54.0246      1.00000
    147     -54.0230      1.00000
    148     -54.0220      1.00000
    149     -54.0214      1.00000
    150     -54.0213      1.00000
    151     -54.0190      1.00000
    152     -54.0189      1.00000
    153     -54.0159      1.00000
    154     -54.0154      1.00000
    155     -54.0139      1.00000
    156     -54.0123      1.00000
    157     -54.0105      1.00000
    158     -54.0087      1.00000
    159     -54.0078      1.00000
    160     -54.0060      1.00000
    161     -54.0055      1.00000
    162     -54.0044      1.00000
    163     -54.0007      1.00000
    164     -53.9996      1.00000
    165     -53.9975      1.00000
    166     -53.9960      1.00000
    167     -53.9943      1.00000
    168     -53.9925      1.00000
    169     -53.9911      1.00000
    170     -53.9892      1.00000
    171     -53.9892      1.00000
    172     -53.9853      1.00000
    173     -53.9844      1.00000
    174     -53.9844      1.00000
    175     -53.9833      1.00000
    176     -53.9829      1.00000
    177     -53.9815      1.00000
    178     -53.9807      1.00000
    179     -53.9799      1.00000
    180     -53.9792      1.00000
    181     -53.9730      1.00000
    182     -53.9715      1.00000
    183     -53.9705      1.00000
    184     -53.9652      1.00000
    185     -53.9650      1.00000
    186     -53.9639      1.00000
    187     -53.9635      1.00000
    188     -53.9620      1.00000
    189     -53.9525      1.00000
    190     -53.9514      1.00000
    191     -53.9259      1.00000
    192     -53.9208      1.00000
    193     -53.8391      1.00000
    194     -53.8351      1.00000
    195     -38.6743      1.00000
    196     -38.6698      1.00000
    197     -38.6694      1.00000
    198     -38.6649      1.00000
    199     -38.6331      1.00000
    200     -38.6310      1.00000
    201     -38.6250      1.00000
    202     -38.6236      1.00000
    203     -38.6230      1.00000
    204     -38.6229      1.00000
    205     -38.6182      1.00000
    206     -38.6177      1.00000
    207     -38.6062      1.00000
    208     -38.6017      1.00000
    209     -38.5986      1.00000
    210     -38.5963      1.00000
    211     -38.5918      1.00000
    212     -38.5896      1.00000
    213     -38.5567      1.00000
    214     -38.5547      1.00000
    215     -38.5473      1.00000
    216     -38.5468      1.00000
    217     -38.5230      1.00000
    218     -38.5208      1.00000
    219     -37.2453      1.00000
    220     -37.2396      1.00000
    221     -37.2134      1.00000
    222     -37.2094      1.00000
    223     -37.1887      1.00000
    224     -37.1878      1.00000
    225     -37.1528      1.00000
    226     -37.1511      1.00000
    227     -37.0898      1.00000
    228     -37.0885      1.00000
    229     -37.0761      1.00000
    230     -37.0757      1.00000
    231     -37.0684      1.00000
    232     -37.0666      1.00000
    233     -37.0656      1.00000
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   1378       0.5854      1.00000
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   1390       0.6590      1.00000
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   1392       0.6683      1.00000
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   1395       0.6837      1.00000
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   1400       0.7216      1.00000
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   1404       0.7521      1.00000
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   1406       0.7592      1.00000
   1407       0.7787      1.00000
   1408       0.7931      1.00000
   1409       0.7968      1.00000
   1410       0.8069      1.00000
   1411       0.8156      1.00000
   1412       0.8175      1.00000
   1413       0.8332      1.00000
   1414       0.8458      1.00000
   1415       0.8575      1.00000
   1416       0.8610      1.00000
   1417       0.8691      1.00000
   1418       0.8829      1.00000
   1419       0.8847      1.00000
   1420       0.8972      1.00000
   1421       0.9019      1.00000
   1422       0.9078      1.00000
   1423       0.9125      1.00000
   1424       0.9194      1.00000
   1425       0.9293      1.00000
   1426       0.9303      1.00000
   1427       0.9443      1.00000
   1428       0.9446      1.00000
   1429       0.9559      1.00000
   1430       0.9572      1.00000
   1431       0.9623      1.00000
   1432       0.9759      1.00000
   1433       0.9770      1.00000
   1434       0.9820      1.00000
   1435       1.0019      1.00000
   1436       1.0092      1.00000
   1437       1.0169      1.00000
   1438       1.0204      1.00000
   1439       1.0307      1.00000
   1440       1.0349      1.00000
   1441       1.0427      1.00000
   1442       1.0528      1.00000
   1443       1.0678      1.00000
   1444       1.0745      1.00000
   1445       1.0776      1.00000
   1446       1.0904      1.00000
   1447       1.1121      1.00000
   1448       1.1157      1.00000
   1449       1.1202      1.00000
   1450       1.1317      1.00000
   1451       1.1423      1.00000
   1452       1.1591      1.00000
   1453       1.1715      1.00000
   1454       1.1881      1.00000
   1455       1.1936      1.00000
   1456       1.1961      1.00000
   1457       1.2121      1.00000
   1458       1.2137      1.00000
   1459       1.2229      1.00000
   1460       1.2382      1.00000
   1461       1.2433      1.00000
   1462       1.2457      1.00000
   1463       1.2618      1.00000
   1464       1.2652      1.00000
   1465       1.2670      1.00000
   1466       1.2786      1.00000
   1467       1.2815      1.00000
   1468       1.2897      1.00000
   1469       1.2952      1.00000
   1470       1.3007      1.00000
   1471       1.3110      1.00000
   1472       1.3113      1.00000
   1473       1.3172      1.00000
   1474       1.3247      1.00000
   1475       1.3274      1.00000
   1476       1.3330      1.00000
   1477       1.3381      1.00000
   1478       1.3410      1.00000
   1479       1.3522      1.00000
   1480       1.3615      1.00000
   1481       1.3646      1.00000
   1482       1.3662      1.00000
   1483       1.3732      1.00000
   1484       1.3768      1.00000
   1485       1.3830      1.00000
   1486       1.3847      1.00000
   1487       1.3950      1.00000
   1488       1.3984      1.00000
   1489       1.4039      1.00000
   1490       1.4056      1.00000
   1491       1.4108      1.00000
   1492       1.4169      1.00000
   1493       1.4242      1.00000
   1494       1.4315      1.00000
   1495       1.4326      1.00000
   1496       1.4376      1.00000
   1497       1.4379      1.00000
   1498       1.4387      1.00000
   1499       1.4479      1.00000
   1500       1.4513      1.00000
   1501       1.4583      1.00000
   1502       1.4585      1.00000
   1503       1.4651      1.00000
   1504       1.4682      1.00000
   1505       1.4685      1.00000
   1506       1.4751      1.00000
   1507       1.4791      1.00000
   1508       1.4894      1.00000
   1509       1.4923      1.00000
   1510       1.4964      1.00000
   1511       1.4970      1.00000
   1512       1.5004      1.00000
   1513       1.5042      1.00000
   1514       1.5060      1.00000
   1515       1.5097      1.00000
   1516       1.5163      1.00000
   1517       1.5196      1.00000
   1518       1.5201      1.00000
   1519       1.5303      1.00000
   1520       1.5307      1.00000
   1521       1.5329      1.00000
   1522       1.5374      1.00000
   1523       1.5423      1.00000
   1524       1.5485      1.00000
   1525       1.5512      1.00000
   1526       1.5525      1.00000
   1527       1.5591      1.00000
   1528       1.5648      1.00000
   1529       1.5705      1.00000
   1530       1.5789      1.00000
   1531       1.5800      1.00000
   1532       1.5872      1.00000
   1533       1.5915      1.00000
   1534       1.5956      1.00000
   1535       1.5985      1.00000
   1536       1.6029      1.00000
   1537       1.6077      1.00000
   1538       1.6161      1.00000
   1539       1.6207      1.00000
   1540       1.6231      1.00000
   1541       1.6288      1.00000
   1542       1.6369      1.00000
   1543       1.6431      1.00000
   1544       1.6450      1.00000
   1545       1.6535      1.00000
   1546       1.6555      1.00000
   1547       1.6621      1.00000
   1548       1.6707      1.00000
   1549       1.6796      1.00000
   1550       1.6913      1.00000
   1551       1.6927      1.00000
   1552       1.6950      1.00000
   1553       1.7332      1.00000
   1554       1.7481      1.00000
   1555       1.7497      1.00000
   1556       1.7569      1.00000
   1557       1.7762      1.00000
   1558       1.7863      1.00000
   1559       1.7872      1.00000
   1560       1.7992      1.00000
   1561       1.8153      1.00000
   1562       1.8243      1.00000
   1563       1.8327      1.00000
   1564       1.8478      1.00000
   1565       1.8547      1.00000
   1566       1.8612      1.00000
   1567       1.8720      1.00000
   1568       1.8783      1.00000
   1569       1.8987      1.00000
   1570       1.9006      1.00000
   1571       1.9017      1.00000
   1572       1.9083      1.00000
   1573       1.9197      1.00000
   1574       1.9238      1.00000
   1575       1.9283      1.00000
   1576       1.9301      1.00000
   1577       1.9586      1.00000
   1578       1.9651      1.00000
   1579       1.9774      1.00000
   1580       1.9942      1.00000
   1581       2.0081      1.00000
   1582       2.0106      1.00000
   1583       2.0137      1.00000
   1584       2.0243      1.00000
   1585       2.0901      1.00000
   1586       2.0929      1.00000
   1587       2.1047      1.00000
   1588       2.1097      1.00000
   1589       2.1279      1.00000
   1590       2.1344      1.00000
   1591       2.1567      1.00000
   1592       2.1591      1.00000
   1593       2.1709      1.00000
   1594       2.1753      1.00000
   1595       2.1780      1.00000
   1596       2.1848      1.00000
   1597       2.1918      1.00000
   1598       2.1933      1.00000
   1599       2.1954      1.00000
   1600       2.1985      1.00000
   1601       4.5152      0.00000
   1602       4.8602      0.00000
   1603       4.8724      0.00000
   1604       4.9183      0.00000
   1605       4.9215      0.00000
   1606       4.9295      0.00000
   1607       4.9755      0.00000
   1608       4.9771      0.00000
   1609       5.3000      0.00000
   1610       5.3108      0.00000
   1611       5.3174      0.00000
   1612       5.6015      0.00000
   1613       5.6347      0.00000
   1614       5.6376      0.00000
   1615       5.6624      0.00000
   1616       5.7693      0.00000
   1617       5.7948      0.00000
   1618       5.7957      0.00000
   1619       5.8663      0.00000
   1620       5.8779      0.00000
   1621       5.8881      0.00000
   1622       5.8979      0.00000
   1623       5.9166      0.00000
   1624       5.9526      0.00000
   1625       5.9704      0.00000
   1626       6.0221      0.00000
   1627       6.0301      0.00000
   1628       6.0705      0.00000
   1629       6.0983      0.00000
   1630       6.2667      0.00000
   1631       6.3289      0.00000
   1632       6.3328      0.00000
   1633       6.3868      0.00000
   1634       6.3944      0.00000
   1635       6.4088      0.00000
   1636       6.4130      0.00000
   1637       6.4273      0.00000
   1638       6.4387      0.00000
   1639       6.4410      0.00000
   1640       6.4461      0.00000
   1641       6.5769      0.00000
   1642       6.5951      0.00000
   1643       6.5987      0.00000
   1644       6.6268      0.00000
   1645       6.6453      0.00000
   1646       6.6540      0.00000
   1647       6.6617      0.00000
   1648       6.6915      0.00000
   1649       6.7107      0.00000
   1650       6.7254      0.00000
   1651       6.7398      0.00000
   1652       6.7526      0.00000
   1653       6.7865      0.00000
   1654       6.7885      0.00000
   1655       6.7952      0.00000
   1656       6.8171      0.00000
   1657       6.8351      0.00000
   1658       6.8571      0.00000
   1659       6.8811      0.00000
   1660       6.8857      0.00000
   1661       6.8946      0.00000
   1662       6.9129      0.00000
   1663       6.9176      0.00000
   1664       6.9294      0.00000
   1665       6.9408      0.00000
   1666       6.9487      0.00000
   1667       6.9529      0.00000
   1668       6.9598      0.00000
   1669       6.9698      0.00000
   1670       6.9718      0.00000
   1671       6.9877      0.00000
   1672       6.9917      0.00000
   1673       6.9980      0.00000
   1674       7.0132      0.00000
   1675       7.0495      0.00000
   1676       7.0623      0.00000
   1677       7.0974      0.00000
   1678       7.1011      0.00000
   1679       7.1167      0.00000
   1680       7.1290      0.00000
   1681       7.1305      0.00000
   1682       7.1391      0.00000
   1683       7.1501      0.00000
   1684       7.1541      0.00000
   1685       7.1606      0.00000
   1686       7.1731      0.00000
   1687       7.1814      0.00000
   1688       7.1916      0.00000
   1689       7.1946      0.00000
   1690       7.1973      0.00000
   1691       7.2065      0.00000
   1692       7.2112      0.00000
   1693       7.2206      0.00000
   1694       7.2315      0.00000
   1695       7.2321      0.00000
   1696       7.2397      0.00000
   1697       7.2421      0.00000
   1698       7.2496      0.00000
   1699       7.2507      0.00000
   1700       7.2602      0.00000
   1701       7.2626      0.00000
   1702       7.2730      0.00000
   1703       7.2770      0.00000
   1704       7.2837      0.00000
   1705       7.2884      0.00000
   1706       7.2940      0.00000
   1707       7.4258      0.00000
   1708       7.4339      0.00000
   1709       7.4544      0.00000
   1710       7.4633      0.00000
   1711       7.4767      0.00000
   1712       7.4823      0.00000
   1713       7.4969      0.00000
   1714       7.4986      0.00000
   1715       7.4991      0.00000
   1716       7.5083      0.00000
   1717       7.5172      0.00000
   1718       7.5259      0.00000
   1719       7.5268      0.00000
   1720       7.5427      0.00000
   1721       7.5562      0.00000
   1722       7.5681      0.00000
   1723       7.5699      0.00000
   1724       7.5775      0.00000
   1725       7.5864      0.00000
   1726       7.5910      0.00000
   1727       7.5979      0.00000
   1728       7.6008      0.00000
   1729       7.6126      0.00000
   1730       7.6148      0.00000
   1731       7.6251      0.00000
   1732       7.6273      0.00000
   1733       7.6510      0.00000
   1734       7.6519      0.00000
   1735       7.6613      0.00000
   1736       7.6703      0.00000
   1737       7.6786      0.00000
   1738       7.6800      0.00000
   1739       7.6899      0.00000
   1740       7.6930      0.00000
   1741       7.7027      0.00000
   1742       7.7069      0.00000
   1743       7.7145      0.00000
   1744       7.7256      0.00000
   1745       7.7455      0.00000
   1746       7.7532      0.00000
   1747       7.7683      0.00000
   1748       7.7926      0.00000
   1749       7.7954      0.00000
   1750       7.8014      0.00000
   1751       7.8085      0.00000
   1752       7.8103      0.00000
   1753       7.8362      0.00000
   1754       7.8447      0.00000
   1755       7.8917      0.00000
   1756       7.9078      0.00000
   1757       7.9238      0.00000
   1758       7.9449      0.00000
   1759       7.9794      0.00000
   1760       7.9849      0.00000
   1761       8.0066      0.00000
   1762       8.0080      0.00000
   1763       8.0274      0.00000
   1764       8.0306      0.00000
   1765       8.0379      0.00000
   1766       8.0535      0.00000
   1767       8.0578      0.00000
   1768       8.0633      0.00000
   1769       8.0649      0.00000
   1770       8.0720      0.00000
   1771       8.0811      0.00000
   1772       8.0852      0.00000
   1773       8.1080      0.00000
   1774       8.1164      0.00000
   1775       8.1338      0.00000
   1776       8.1431      0.00000
   1777       8.1491      0.00000
   1778       8.1540      0.00000
   1779       8.1589      0.00000
   1780       8.1674      0.00000
   1781       8.1754      0.00000
   1782       8.1822      0.00000
   1783       8.1913      0.00000
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   1785       8.2132      0.00000
   1786       8.2207      0.00000
   1787       8.2304      0.00000
   1788       8.2424      0.00000
   1789       8.2484      0.00000
   1790       8.2524      0.00000
   1791       8.2578      0.00000
   1792       8.2675      0.00000
   1793       8.2712      0.00000
   1794       8.2793      0.00000
   1795       8.2929      0.00000
   1796       8.3033      0.00000
   1797       8.3054      0.00000
   1798       8.3118      0.00000
   1799       8.3147      0.00000
   1800       8.3229      0.00000
   1801       8.3254      0.00000
   1802       8.3350      0.00000
   1803       8.3425      0.00000
   1804       8.3460      0.00000
   1805       8.3493      0.00000
   1806       8.3595      0.00000
   1807       8.3737      0.00000
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   1809       8.3936      0.00000
   1810       8.3974      0.00000
   1811       8.4032      0.00000
   1812       8.4143      0.00000
   1813       8.4195      0.00000
   1814       8.4308      0.00000
   1815       8.4428      0.00000
   1816       8.4465      0.00000
   1817       8.4520      0.00000
   1818       8.4590      0.00000
   1819       8.4677      0.00000
   1820       8.4735      0.00000
   1821       8.4833      0.00000
   1822       8.4945      0.00000
   1823       8.5115      0.00000
   1824       8.5200      0.00000
   1825       8.5304      0.00000
   1826       8.5449      0.00000
   1827       8.5522      0.00000
   1828       8.5617      0.00000
   1829       8.5733      0.00000
   1830       8.5825      0.00000
   1831       8.5916      0.00000
   1832       8.6105      0.00000
   1833       8.6415      0.00000
   1834       8.6580      0.00000
   1835       8.6680      0.00000
   1836       8.6753      0.00000
   1837       8.6840      0.00000
   1838       8.6897      0.00000
   1839       8.7007      0.00000
   1840       8.7083      0.00000
   1841       8.7206      0.00000
   1842       8.7286      0.00000
   1843       8.7371      0.00000
   1844       8.7421      0.00000
   1845       8.7545      0.00000
   1846       8.7677      0.00000
   1847       8.7741      0.00000
   1848       8.7772      0.00000
   1849       8.7889      0.00000
   1850       8.8074      0.00000
   1851       8.8178      0.00000
   1852       8.8297      0.00000
   1853       8.8372      0.00000
   1854       8.8497      0.00000
   1855       8.8570      0.00000
   1856       8.8672      0.00000
   1857       8.8814      0.00000
   1858       8.8964      0.00000
   1859       8.9037      0.00000
   1860       8.9159      0.00000
   1861       8.9297      0.00000
   1862       8.9365      0.00000
   1863       8.9567      0.00000
   1864       8.9620      0.00000
   1865       8.9660      0.00000
   1866       8.9726      0.00000
   1867       8.9837      0.00000
   1868       8.9959      0.00000
   1869       9.0048      0.00000
   1870       9.0145      0.00000
   1871       9.0222      0.00000
   1872       9.0255      0.00000
   1873       9.0405      0.00000
   1874       9.0471      0.00000
   1875       9.0670      0.00000
   1876       9.0727      0.00000
   1877       9.0814      0.00000
   1878       9.0911      0.00000
   1879       9.0952      0.00000
   1880       9.1164      0.00000
   1881       9.1232      0.00000
   1882       9.1290      0.00000
   1883       9.1495      0.00000
   1884       9.1716      0.00000
   1885       9.1763      0.00000
   1886       9.1896      0.00000
   1887       9.2025      0.00000
   1888       9.2257      0.00000
   1889       9.2337      0.00000
   1890       9.2555      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0404      1.00000
      2     -55.0392      1.00000
      3     -54.1966      1.00000
      4     -54.1916      1.00000
      5     -54.1903      1.00000
      6     -54.1896      1.00000
      7     -54.1826      1.00000
      8     -54.1783      1.00000
      9     -54.1642      1.00000
     10     -54.1628      1.00000
     11     -54.1579      1.00000
     12     -54.1570      1.00000
     13     -54.1532      1.00000
     14     -54.1526      1.00000
     15     -54.1521      1.00000
     16     -54.1517      1.00000
     17     -54.1321      1.00000
     18     -54.1321      1.00000
     19     -54.1314      1.00000
     20     -54.1312      1.00000
     21     -54.1309      1.00000
     22     -54.1305      1.00000
     23     -54.1302      1.00000
     24     -54.1288      1.00000
     25     -54.1276      1.00000
     26     -54.1260      1.00000
     27     -54.1252      1.00000
     28     -54.1244      1.00000
     29     -54.1236      1.00000
     30     -54.1211      1.00000
     31     -54.1183      1.00000
     32     -54.1183      1.00000
     33     -54.1181      1.00000
     34     -54.1178      1.00000
     35     -54.1159      1.00000
     36     -54.1142      1.00000
     37     -54.1135      1.00000
     38     -54.1131      1.00000
     39     -54.1130      1.00000
     40     -54.1120      1.00000
     41     -54.1115      1.00000
     42     -54.1114      1.00000
     43     -54.1103      1.00000
     44     -54.1095      1.00000
     45     -54.1027      1.00000
     46     -54.1017      1.00000
     47     -54.1016      1.00000
     48     -54.1011      1.00000
     49     -54.1003      1.00000
     50     -54.0970      1.00000
     51     -54.0941      1.00000
     52     -54.0931      1.00000
     53     -54.0930      1.00000
     54     -54.0916      1.00000
     55     -54.0915      1.00000
     56     -54.0912      1.00000
     57     -54.0909      1.00000
     58     -54.0900      1.00000
     59     -54.0900      1.00000
     60     -54.0893      1.00000
     61     -54.0888      1.00000
     62     -54.0888      1.00000
     63     -54.0888      1.00000
     64     -54.0885      1.00000
     65     -54.0871      1.00000
     66     -54.0867      1.00000
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   1626       6.0189      0.00000
   1627       6.0413      0.00000
   1628       6.0857      0.00000
   1629       6.1564      0.00000
   1630       6.2809      0.00000
   1631       6.3014      0.00000
   1632       6.3163      0.00000
   1633       6.3511      0.00000
   1634       6.3583      0.00000
   1635       6.3723      0.00000
   1636       6.4028      0.00000
   1637       6.4106      0.00000
   1638       6.4363      0.00000
   1639       6.4599      0.00000
   1640       6.4713      0.00000
   1641       6.5270      0.00000
   1642       6.5626      0.00000
   1643       6.5795      0.00000
   1644       6.6534      0.00000
   1645       6.6628      0.00000
   1646       6.6680      0.00000
   1647       6.6782      0.00000
   1648       6.6787      0.00000
   1649       6.7026      0.00000
   1650       6.7088      0.00000
   1651       6.7149      0.00000
   1652       6.7327      0.00000
   1653       6.8088      0.00000
   1654       6.8256      0.00000
   1655       6.8316      0.00000
   1656       6.8513      0.00000
   1657       6.8539      0.00000
   1658       6.8663      0.00000
   1659       6.8809      0.00000
   1660       6.8901      0.00000
   1661       6.8984      0.00000
   1662       6.9033      0.00000
   1663       6.9085      0.00000
   1664       6.9361      0.00000
   1665       6.9416      0.00000
   1666       6.9427      0.00000
   1667       6.9477      0.00000
   1668       6.9581      0.00000
   1669       6.9631      0.00000
   1670       6.9747      0.00000
   1671       6.9824      0.00000
   1672       6.9919      0.00000
   1673       6.9941      0.00000
   1674       7.0003      0.00000
   1675       7.0231      0.00000
   1676       7.0503      0.00000
   1677       7.0924      0.00000
   1678       7.1049      0.00000
   1679       7.1185      0.00000
   1680       7.1298      0.00000
   1681       7.1408      0.00000
   1682       7.1457      0.00000
   1683       7.1552      0.00000
   1684       7.1568      0.00000
   1685       7.1684      0.00000
   1686       7.1755      0.00000
   1687       7.1812      0.00000
   1688       7.1832      0.00000
   1689       7.1888      0.00000
   1690       7.2048      0.00000
   1691       7.2087      0.00000
   1692       7.2199      0.00000
   1693       7.2237      0.00000
   1694       7.2319      0.00000
   1695       7.2341      0.00000
   1696       7.2430      0.00000
   1697       7.2461      0.00000
   1698       7.2531      0.00000
   1699       7.2546      0.00000
   1700       7.2649      0.00000
   1701       7.2707      0.00000
   1702       7.2708      0.00000
   1703       7.2762      0.00000
   1704       7.2819      0.00000
   1705       7.2844      0.00000
   1706       7.2949      0.00000
   1707       7.4324      0.00000
   1708       7.4396      0.00000
   1709       7.4418      0.00000
   1710       7.4558      0.00000
   1711       7.4826      0.00000
   1712       7.4831      0.00000
   1713       7.4885      0.00000
   1714       7.4943      0.00000
   1715       7.5048      0.00000
   1716       7.5145      0.00000
   1717       7.5193      0.00000
   1718       7.5223      0.00000
   1719       7.5297      0.00000
   1720       7.5403      0.00000
   1721       7.5450      0.00000
   1722       7.5463      0.00000
   1723       7.5587      0.00000
   1724       7.5780      0.00000
   1725       7.5792      0.00000
   1726       7.5922      0.00000
   1727       7.5934      0.00000
   1728       7.6119      0.00000
   1729       7.6133      0.00000
   1730       7.6245      0.00000
   1731       7.6353      0.00000
   1732       7.6374      0.00000
   1733       7.6496      0.00000
   1734       7.6525      0.00000
   1735       7.6586      0.00000
   1736       7.6697      0.00000
   1737       7.6732      0.00000
   1738       7.6767      0.00000
   1739       7.6828      0.00000
   1740       7.6886      0.00000
   1741       7.6983      0.00000
   1742       7.7185      0.00000
   1743       7.7226      0.00000
   1744       7.7278      0.00000
   1745       7.7397      0.00000
   1746       7.7410      0.00000
   1747       7.7531      0.00000
   1748       7.7549      0.00000
   1749       7.7671      0.00000
   1750       7.7908      0.00000
   1751       7.8096      0.00000
   1752       7.8131      0.00000
   1753       7.8237      0.00000
   1754       7.8739      0.00000
   1755       7.9230      0.00000
   1756       7.9314      0.00000
   1757       7.9533      0.00000
   1758       7.9595      0.00000
   1759       7.9867      0.00000
   1760       7.9916      0.00000
   1761       8.0116      0.00000
   1762       8.0165      0.00000
   1763       8.0240      0.00000
   1764       8.0326      0.00000
   1765       8.0429      0.00000
   1766       8.0559      0.00000
   1767       8.0581      0.00000
   1768       8.0725      0.00000
   1769       8.0829      0.00000
   1770       8.0835      0.00000
   1771       8.0966      0.00000
   1772       8.1043      0.00000
   1773       8.1154      0.00000
   1774       8.1232      0.00000
   1775       8.1309      0.00000
   1776       8.1338      0.00000
   1777       8.1440      0.00000
   1778       8.1516      0.00000
   1779       8.1576      0.00000
   1780       8.1656      0.00000
   1781       8.1677      0.00000
   1782       8.1807      0.00000
   1783       8.1856      0.00000
   1784       8.1923      0.00000
   1785       8.2031      0.00000
   1786       8.2099      0.00000
   1787       8.2226      0.00000
   1788       8.2297      0.00000
   1789       8.2362      0.00000
   1790       8.2387      0.00000
   1791       8.2497      0.00000
   1792       8.2532      0.00000
   1793       8.2603      0.00000
   1794       8.2683      0.00000
   1795       8.2761      0.00000
   1796       8.2896      0.00000
   1797       8.2916      0.00000
   1798       8.3004      0.00000
   1799       8.3048      0.00000
   1800       8.3132      0.00000
   1801       8.3219      0.00000
   1802       8.3277      0.00000
   1803       8.3332      0.00000
   1804       8.3479      0.00000
   1805       8.3573      0.00000
   1806       8.3585      0.00000
   1807       8.3638      0.00000
   1808       8.3724      0.00000
   1809       8.3813      0.00000
   1810       8.3859      0.00000
   1811       8.3935      0.00000
   1812       8.3997      0.00000
   1813       8.4035      0.00000
   1814       8.4143      0.00000
   1815       8.4298      0.00000
   1816       8.4539      0.00000
   1817       8.4647      0.00000
   1818       8.4799      0.00000
   1819       8.4859      0.00000
   1820       8.4903      0.00000
   1821       8.5052      0.00000
   1822       8.5157      0.00000
   1823       8.5274      0.00000
   1824       8.5413      0.00000
   1825       8.5651      0.00000
   1826       8.5701      0.00000
   1827       8.5829      0.00000
   1828       8.5913      0.00000
   1829       8.6054      0.00000
   1830       8.6157      0.00000
   1831       8.6221      0.00000
   1832       8.6265      0.00000
   1833       8.6392      0.00000
   1834       8.6514      0.00000
   1835       8.6660      0.00000
   1836       8.6698      0.00000
   1837       8.6816      0.00000
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   1840       8.7030      0.00000
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   1842       8.7203      0.00000
   1843       8.7267      0.00000
   1844       8.7373      0.00000
   1845       8.7437      0.00000
   1846       8.7589      0.00000
   1847       8.7736      0.00000
   1848       8.7843      0.00000
   1849       8.8006      0.00000
   1850       8.8056      0.00000
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   1852       8.8377      0.00000
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   1854       8.8494      0.00000
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   1889       9.2350      0.00000
   1890       9.2450      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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      2     -55.0392      1.00000
      3     -54.1966      1.00000
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      5     -54.1903      1.00000
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     11     -54.1579      1.00000
     12     -54.1570      1.00000
     13     -54.1532      1.00000
     14     -54.1526      1.00000
     15     -54.1521      1.00000
     16     -54.1517      1.00000
     17     -54.1321      1.00000
     18     -54.1321      1.00000
     19     -54.1314      1.00000
     20     -54.1312      1.00000
     21     -54.1309      1.00000
     22     -54.1305      1.00000
     23     -54.1302      1.00000
     24     -54.1288      1.00000
     25     -54.1276      1.00000
     26     -54.1260      1.00000
     27     -54.1252      1.00000
     28     -54.1244      1.00000
     29     -54.1236      1.00000
     30     -54.1211      1.00000
     31     -54.1183      1.00000
     32     -54.1183      1.00000
     33     -54.1181      1.00000
     34     -54.1178      1.00000
     35     -54.1159      1.00000
     36     -54.1142      1.00000
     37     -54.1135      1.00000
     38     -54.1131      1.00000
     39     -54.1130      1.00000
     40     -54.1120      1.00000
     41     -54.1115      1.00000
     42     -54.1114      1.00000
     43     -54.1103      1.00000
     44     -54.1095      1.00000
     45     -54.1027      1.00000
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     47     -54.1016      1.00000
     48     -54.1011      1.00000
     49     -54.1003      1.00000
     50     -54.0970      1.00000
     51     -54.0941      1.00000
     52     -54.0931      1.00000
     53     -54.0930      1.00000
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     55     -54.0915      1.00000
     56     -54.0912      1.00000
     57     -54.0909      1.00000
     58     -54.0900      1.00000
     59     -54.0900      1.00000
     60     -54.0893      1.00000
     61     -54.0888      1.00000
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     63     -54.0888      1.00000
     64     -54.0885      1.00000
     65     -54.0871      1.00000
     66     -54.0867      1.00000
     67     -54.0862      1.00000
     68     -54.0844      1.00000
     69     -54.0837      1.00000
     70     -54.0831      1.00000
     71     -54.0825      1.00000
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     73     -54.0783      1.00000
     74     -54.0775      1.00000
     75     -54.0774      1.00000
     76     -54.0766      1.00000
     77     -54.0764      1.00000
     78     -54.0754      1.00000
     79     -54.0752      1.00000
     80     -54.0751      1.00000
     81     -54.0739      1.00000
     82     -54.0736      1.00000
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     84     -54.0729      1.00000
     85     -54.0729      1.00000
     86     -54.0711      1.00000
     87     -54.0708      1.00000
     88     -54.0700      1.00000
     89     -54.0698      1.00000
     90     -54.0690      1.00000
     91     -54.0682      1.00000
     92     -54.0681      1.00000
     93     -54.0677      1.00000
     94     -54.0674      1.00000
     95     -54.0665      1.00000
     96     -54.0653      1.00000
     97     -54.0610      1.00000
     98     -54.0596      1.00000
     99     -54.0590      1.00000
    100     -54.0580      1.00000
    101     -54.0567      1.00000
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    103     -54.0554      1.00000
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    105     -54.0531      1.00000
    106     -54.0520      1.00000
    107     -54.0516      1.00000
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    109     -54.0513      1.00000
    110     -54.0508      1.00000
    111     -54.0508      1.00000
    112     -54.0507      1.00000
    113     -54.0496      1.00000
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    120     -54.0466      1.00000
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    124     -54.0450      1.00000
    125     -54.0421      1.00000
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    128     -54.0415      1.00000
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    131     -54.0373      1.00000
    132     -54.0360      1.00000
    133     -54.0353      1.00000
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    135     -54.0319      1.00000
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    138     -54.0307      1.00000
    139     -54.0297      1.00000
    140     -54.0293      1.00000
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    150     -54.0213      1.00000
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    156     -54.0123      1.00000
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    159     -54.0078      1.00000
    160     -54.0060      1.00000
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    162     -54.0044      1.00000
    163     -54.0007      1.00000
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    165     -53.9975      1.00000
    166     -53.9960      1.00000
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    168     -53.9925      1.00000
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    170     -53.9892      1.00000
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    172     -53.9853      1.00000
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    174     -53.9844      1.00000
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    178     -53.9807      1.00000
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    180     -53.9792      1.00000
    181     -53.9730      1.00000
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    183     -53.9705      1.00000
    184     -53.9652      1.00000
    185     -53.9650      1.00000
    186     -53.9639      1.00000
    187     -53.9635      1.00000
    188     -53.9620      1.00000
    189     -53.9525      1.00000
    190     -53.9514      1.00000
    191     -53.9259      1.00000
    192     -53.9208      1.00000
    193     -53.8391      1.00000
    194     -53.8351      1.00000
    195     -38.6743      1.00000
    196     -38.6698      1.00000
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    198     -38.6649      1.00000
    199     -38.6331      1.00000
    200     -38.6310      1.00000
    201     -38.6250      1.00000
    202     -38.6236      1.00000
    203     -38.6230      1.00000
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    206     -38.6177      1.00000
    207     -38.6062      1.00000
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    209     -38.5986      1.00000
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    215     -38.5473      1.00000
    216     -38.5468      1.00000
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    218     -38.5208      1.00000
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    220     -37.2396      1.00000
    221     -37.2134      1.00000
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    223     -37.1887      1.00000
    224     -37.1878      1.00000
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    242     -37.0093      1.00000
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    244     -36.9875      1.00000
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   1458       1.2169      1.00000
   1459       1.2274      1.00000
   1460       1.2341      1.00000
   1461       1.2383      1.00000
   1462       1.2432      1.00000
   1463       1.2515      1.00000
   1464       1.2578      1.00000
   1465       1.2668      1.00000
   1466       1.2757      1.00000
   1467       1.2822      1.00000
   1468       1.2927      1.00000
   1469       1.2971      1.00000
   1470       1.3072      1.00000
   1471       1.3086      1.00000
   1472       1.3181      1.00000
   1473       1.3213      1.00000
   1474       1.3225      1.00000
   1475       1.3314      1.00000
   1476       1.3366      1.00000
   1477       1.3377      1.00000
   1478       1.3400      1.00000
   1479       1.3496      1.00000
   1480       1.3629      1.00000
   1481       1.3641      1.00000
   1482       1.3682      1.00000
   1483       1.3726      1.00000
   1484       1.3794      1.00000
   1485       1.3800      1.00000
   1486       1.3898      1.00000
   1487       1.3918      1.00000
   1488       1.3932      1.00000
   1489       1.4023      1.00000
   1490       1.4096      1.00000
   1491       1.4123      1.00000
   1492       1.4197      1.00000
   1493       1.4209      1.00000
   1494       1.4270      1.00000
   1495       1.4284      1.00000
   1496       1.4329      1.00000
   1497       1.4387      1.00000
   1498       1.4462      1.00000
   1499       1.4495      1.00000
   1500       1.4504      1.00000
   1501       1.4546      1.00000
   1502       1.4635      1.00000
   1503       1.4640      1.00000
   1504       1.4669      1.00000
   1505       1.4695      1.00000
   1506       1.4763      1.00000
   1507       1.4780      1.00000
   1508       1.4815      1.00000
   1509       1.4837      1.00000
   1510       1.4908      1.00000
   1511       1.4921      1.00000
   1512       1.5034      1.00000
   1513       1.5049      1.00000
   1514       1.5111      1.00000
   1515       1.5136      1.00000
   1516       1.5191      1.00000
   1517       1.5194      1.00000
   1518       1.5224      1.00000
   1519       1.5324      1.00000
   1520       1.5335      1.00000
   1521       1.5358      1.00000
   1522       1.5365      1.00000
   1523       1.5430      1.00000
   1524       1.5445      1.00000
   1525       1.5485      1.00000
   1526       1.5594      1.00000
   1527       1.5656      1.00000
   1528       1.5688      1.00000
   1529       1.5713      1.00000
   1530       1.5762      1.00000
   1531       1.5838      1.00000
   1532       1.5853      1.00000
   1533       1.5899      1.00000
   1534       1.5924      1.00000
   1535       1.6000      1.00000
   1536       1.6005      1.00000
   1537       1.6110      1.00000
   1538       1.6120      1.00000
   1539       1.6205      1.00000
   1540       1.6221      1.00000
   1541       1.6274      1.00000
   1542       1.6366      1.00000
   1543       1.6374      1.00000
   1544       1.6457      1.00000
   1545       1.6565      1.00000
   1546       1.6601      1.00000
   1547       1.6620      1.00000
   1548       1.6696      1.00000
   1549       1.6844      1.00000
   1550       1.6878      1.00000
   1551       1.6926      1.00000
   1552       1.6963      1.00000
   1553       1.7339      1.00000
   1554       1.7393      1.00000
   1555       1.7493      1.00000
   1556       1.7602      1.00000
   1557       1.7775      1.00000
   1558       1.7861      1.00000
   1559       1.7864      1.00000
   1560       1.7967      1.00000
   1561       1.8144      1.00000
   1562       1.8237      1.00000
   1563       1.8390      1.00000
   1564       1.8504      1.00000
   1565       1.8554      1.00000
   1566       1.8647      1.00000
   1567       1.8659      1.00000
   1568       1.8786      1.00000
   1569       1.8884      1.00000
   1570       1.8927      1.00000
   1571       1.9041      1.00000
   1572       1.9092      1.00000
   1573       1.9211      1.00000
   1574       1.9226      1.00000
   1575       1.9303      1.00000
   1576       1.9382      1.00000
   1577       1.9699      1.00000
   1578       1.9713      1.00000
   1579       1.9774      1.00000
   1580       1.9861      1.00000
   1581       2.0013      1.00000
   1582       2.0130      1.00000
   1583       2.0176      1.00000
   1584       2.0191      1.00000
   1585       2.0797      1.00000
   1586       2.0964      1.00000
   1587       2.1070      1.00000
   1588       2.1134      1.00000
   1589       2.1301      1.00000
   1590       2.1424      1.00000
   1591       2.1434      1.00000
   1592       2.1589      1.00000
   1593       2.1702      1.00000
   1594       2.1775      1.00000
   1595       2.1800      1.00000
   1596       2.1869      1.00000
   1597       2.1890      1.00000
   1598       2.1945      1.00000
   1599       2.1954      1.00000
   1600       2.1974      1.00000
   1601       4.5068      0.00000
   1602       4.8612      0.00000
   1603       4.8726      0.00000
   1604       4.9246      0.00000
   1605       4.9260      0.00000
   1606       4.9488      0.00000
   1607       4.9771      0.00000
   1608       4.9804      0.00000
   1609       5.2875      0.00000
   1610       5.2931      0.00000
   1611       5.3321      0.00000
   1612       5.5733      0.00000
   1613       5.5948      0.00000
   1614       5.6166      0.00000
   1615       5.6221      0.00000
   1616       5.7707      0.00000
   1617       5.8064      0.00000
   1618       5.8388      0.00000
   1619       5.8629      0.00000
   1620       5.8821      0.00000
   1621       5.8840      0.00000
   1622       5.9103      0.00000
   1623       5.9305      0.00000
   1624       5.9570      0.00000
   1625       6.0362      0.00000
   1626       6.0363      0.00000
   1627       6.0566      0.00000
   1628       6.0760      0.00000
   1629       6.1608      0.00000
   1630       6.2668      0.00000
   1631       6.3083      0.00000
   1632       6.3235      0.00000
   1633       6.3546      0.00000
   1634       6.3666      0.00000
   1635       6.3772      0.00000
   1636       6.3802      0.00000
   1637       6.4086      0.00000
   1638       6.4291      0.00000
   1639       6.4470      0.00000
   1640       6.4589      0.00000
   1641       6.5424      0.00000
   1642       6.5486      0.00000
   1643       6.5960      0.00000
   1644       6.6439      0.00000
   1645       6.6590      0.00000
   1646       6.6662      0.00000
   1647       6.6749      0.00000
   1648       6.6894      0.00000
   1649       6.6916      0.00000
   1650       6.7140      0.00000
   1651       6.7150      0.00000
   1652       6.7450      0.00000
   1653       6.8246      0.00000
   1654       6.8290      0.00000
   1655       6.8356      0.00000
   1656       6.8489      0.00000
   1657       6.8538      0.00000
   1658       6.8653      0.00000
   1659       6.8756      0.00000
   1660       6.8823      0.00000
   1661       6.8855      0.00000
   1662       6.8993      0.00000
   1663       6.9057      0.00000
   1664       6.9275      0.00000
   1665       6.9395      0.00000
   1666       6.9487      0.00000
   1667       6.9523      0.00000
   1668       6.9615      0.00000
   1669       6.9729      0.00000
   1670       6.9769      0.00000
   1671       6.9821      0.00000
   1672       6.9843      0.00000
   1673       6.9953      0.00000
   1674       6.9989      0.00000
   1675       7.0212      0.00000
   1676       7.0555      0.00000
   1677       7.0874      0.00000
   1678       7.0908      0.00000
   1679       7.1326      0.00000
   1680       7.1330      0.00000
   1681       7.1411      0.00000
   1682       7.1503      0.00000
   1683       7.1590      0.00000
   1684       7.1626      0.00000
   1685       7.1688      0.00000
   1686       7.1710      0.00000
   1687       7.1778      0.00000
   1688       7.1929      0.00000
   1689       7.1942      0.00000
   1690       7.2068      0.00000
   1691       7.2085      0.00000
   1692       7.2192      0.00000
   1693       7.2236      0.00000
   1694       7.2268      0.00000
   1695       7.2330      0.00000
   1696       7.2425      0.00000
   1697       7.2451      0.00000
   1698       7.2516      0.00000
   1699       7.2551      0.00000
   1700       7.2599      0.00000
   1701       7.2655      0.00000
   1702       7.2702      0.00000
   1703       7.2757      0.00000
   1704       7.2844      0.00000
   1705       7.2882      0.00000
   1706       7.2987      0.00000
   1707       7.4138      0.00000
   1708       7.4190      0.00000
   1709       7.4421      0.00000
   1710       7.4553      0.00000
   1711       7.4722      0.00000
   1712       7.4906      0.00000
   1713       7.4969      0.00000
   1714       7.4978      0.00000
   1715       7.5040      0.00000
   1716       7.5102      0.00000
   1717       7.5216      0.00000
   1718       7.5305      0.00000
   1719       7.5324      0.00000
   1720       7.5396      0.00000
   1721       7.5460      0.00000
   1722       7.5480      0.00000
   1723       7.5612      0.00000
   1724       7.5811      0.00000
   1725       7.5874      0.00000
   1726       7.5957      0.00000
   1727       7.6049      0.00000
   1728       7.6051      0.00000
   1729       7.6226      0.00000
   1730       7.6244      0.00000
   1731       7.6320      0.00000
   1732       7.6435      0.00000
   1733       7.6462      0.00000
   1734       7.6504      0.00000
   1735       7.6661      0.00000
   1736       7.6677      0.00000
   1737       7.6727      0.00000
   1738       7.6811      0.00000
   1739       7.6876      0.00000
   1740       7.6947      0.00000
   1741       7.7039      0.00000
   1742       7.7102      0.00000
   1743       7.7211      0.00000
   1744       7.7239      0.00000
   1745       7.7310      0.00000
   1746       7.7372      0.00000
   1747       7.7389      0.00000
   1748       7.7530      0.00000
   1749       7.7739      0.00000
   1750       7.7930      0.00000
   1751       7.7951      0.00000
   1752       7.8090      0.00000
   1753       7.8169      0.00000
   1754       7.8849      0.00000
   1755       7.9302      0.00000
   1756       7.9330      0.00000
   1757       7.9629      0.00000
   1758       7.9736      0.00000
   1759       7.9835      0.00000
   1760       7.9873      0.00000
   1761       8.0052      0.00000
   1762       8.0105      0.00000
   1763       8.0191      0.00000
   1764       8.0302      0.00000
   1765       8.0437      0.00000
   1766       8.0544      0.00000
   1767       8.0600      0.00000
   1768       8.0714      0.00000
   1769       8.0799      0.00000
   1770       8.0959      0.00000
   1771       8.0993      0.00000
   1772       8.1073      0.00000
   1773       8.1121      0.00000
   1774       8.1215      0.00000
   1775       8.1327      0.00000
   1776       8.1407      0.00000
   1777       8.1436      0.00000
   1778       8.1549      0.00000
   1779       8.1586      0.00000
   1780       8.1640      0.00000
   1781       8.1703      0.00000
   1782       8.1785      0.00000
   1783       8.1910      0.00000
   1784       8.1960      0.00000
   1785       8.2014      0.00000
   1786       8.2022      0.00000
   1787       8.2120      0.00000
   1788       8.2216      0.00000
   1789       8.2253      0.00000
   1790       8.2302      0.00000
   1791       8.2437      0.00000
   1792       8.2511      0.00000
   1793       8.2556      0.00000
   1794       8.2675      0.00000
   1795       8.2754      0.00000
   1796       8.2826      0.00000
   1797       8.2942      0.00000
   1798       8.2984      0.00000
   1799       8.3020      0.00000
   1800       8.3092      0.00000
   1801       8.3190      0.00000
   1802       8.3239      0.00000
   1803       8.3324      0.00000
   1804       8.3400      0.00000
   1805       8.3496      0.00000
   1806       8.3609      0.00000
   1807       8.3668      0.00000
   1808       8.3760      0.00000
   1809       8.3861      0.00000
   1810       8.3940      0.00000
   1811       8.3972      0.00000
   1812       8.4070      0.00000
   1813       8.4207      0.00000
   1814       8.4338      0.00000
   1815       8.4437      0.00000
   1816       8.4603      0.00000
   1817       8.4733      0.00000
   1818       8.4827      0.00000
   1819       8.4849      0.00000
   1820       8.4984      0.00000
   1821       8.5118      0.00000
   1822       8.5245      0.00000
   1823       8.5346      0.00000
   1824       8.5428      0.00000
   1825       8.5585      0.00000
   1826       8.5722      0.00000
   1827       8.5947      0.00000
   1828       8.6000      0.00000
   1829       8.6116      0.00000
   1830       8.6135      0.00000
   1831       8.6202      0.00000
   1832       8.6360      0.00000
   1833       8.6466      0.00000
   1834       8.6539      0.00000
   1835       8.6642      0.00000
   1836       8.6747      0.00000
   1837       8.6811      0.00000
   1838       8.6882      0.00000
   1839       8.6963      0.00000
   1840       8.7060      0.00000
   1841       8.7096      0.00000
   1842       8.7228      0.00000
   1843       8.7291      0.00000
   1844       8.7401      0.00000
   1845       8.7576      0.00000
   1846       8.7700      0.00000
   1847       8.7749      0.00000
   1848       8.7810      0.00000
   1849       8.7922      0.00000
   1850       8.8124      0.00000
   1851       8.8165      0.00000
   1852       8.8294      0.00000
   1853       8.8351      0.00000
   1854       8.8488      0.00000
   1855       8.8609      0.00000
   1856       8.8654      0.00000
   1857       8.8776      0.00000
   1858       8.8870      0.00000
   1859       8.9002      0.00000
   1860       8.9124      0.00000
   1861       8.9233      0.00000
   1862       8.9385      0.00000
   1863       8.9421      0.00000
   1864       8.9530      0.00000
   1865       8.9663      0.00000
   1866       8.9754      0.00000
   1867       8.9807      0.00000
   1868       8.9860      0.00000
   1869       9.0040      0.00000
   1870       9.0163      0.00000
   1871       9.0276      0.00000
   1872       9.0289      0.00000
   1873       9.0481      0.00000
   1874       9.0584      0.00000
   1875       9.0685      0.00000
   1876       9.0755      0.00000
   1877       9.0876      0.00000
   1878       9.1009      0.00000
   1879       9.1102      0.00000
   1880       9.1241      0.00000
   1881       9.1318      0.00000
   1882       9.1493      0.00000
   1883       9.1550      0.00000
   1884       9.1645      0.00000
   1885       9.1785      0.00000
   1886       9.1886      0.00000
   1887       9.2031      0.00000
   1888       9.2150      0.00000
   1889       9.2257      0.00000
   1890       9.2554      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9314      1.00000
      2     -54.9305      1.00000
      3     -49.7693      1.00000
      4     -49.7661      1.00000
      5     -49.7653      1.00000
      6     -49.7645      1.00000
      7     -49.7622      1.00000
      8     -49.7613      1.00000
      9     -49.7137      1.00000
     10     -49.7090      1.00000
     11     -49.7087      1.00000
     12     -49.7024      1.00000
     13     -49.7020      1.00000
     14     -49.6989      1.00000
     15     -49.6928      1.00000
     16     -49.6918      1.00000
     17     -49.6842      1.00000
     18     -49.6789      1.00000
     19     -49.6783      1.00000
     20     -49.6777      1.00000
     21     -49.6775      1.00000
     22     -49.6738      1.00000
     23     -49.6523      1.00000
     24     -49.6519      1.00000
     25     -49.6503      1.00000
     26     -49.6496      1.00000
     27     -49.6384      1.00000
     28     -49.6350      1.00000
     29     -49.6325      1.00000
     30     -49.6313      1.00000
     31     -49.6298      1.00000
     32     -49.6275      1.00000
     33     -49.6244      1.00000
     34     -49.6238      1.00000
     35     -49.6232      1.00000
     36     -49.6228      1.00000
     37     -49.6222      1.00000
     38     -49.6221      1.00000
     39     -49.6221      1.00000
     40     -49.6221      1.00000
     41     -49.6220      1.00000
     42     -49.6198      1.00000
     43     -49.6190      1.00000
     44     -49.6183      1.00000
     45     -49.6124      1.00000
     46     -49.6119      1.00000
     47     -49.6116      1.00000
     48     -49.6114      1.00000
     49     -49.6111      1.00000
     50     -49.6077      1.00000
     51     -49.6073      1.00000
     52     -49.6066      1.00000
     53     -49.6062      1.00000
     54     -49.6057      1.00000
     55     -49.6036      1.00000
     56     -49.6034      1.00000
     57     -49.6018      1.00000
     58     -49.6017      1.00000
     59     -49.6008      1.00000
     60     -49.5994      1.00000
     61     -49.5986      1.00000
     62     -49.5972      1.00000
     63     -49.5972      1.00000
     64     -49.5960      1.00000
     65     -49.5954      1.00000
     66     -49.5945      1.00000
     67     -49.5944      1.00000
     68     -49.5944      1.00000
     69     -49.5926      1.00000
     70     -49.5915      1.00000
     71     -49.5912      1.00000
     72     -49.5896      1.00000
     73     -49.5895      1.00000
     74     -49.5878      1.00000
     75     -49.5846      1.00000
     76     -49.5843      1.00000
     77     -49.5841      1.00000
     78     -49.5835      1.00000
     79     -49.5829      1.00000
     80     -49.5827      1.00000
     81     -49.5827      1.00000
     82     -49.5818      1.00000
     83     -49.5813      1.00000
     84     -49.5810      1.00000
     85     -49.5804      1.00000
     86     -49.5790      1.00000
     87     -49.5776      1.00000
     88     -49.5772      1.00000
     89     -49.5761      1.00000
     90     -49.5761      1.00000
     91     -49.5757      1.00000
     92     -49.5754      1.00000
     93     -49.5750      1.00000
     94     -49.5747      1.00000
     95     -49.5744      1.00000
     96     -49.5737      1.00000
     97     -49.5726      1.00000
     98     -49.5719      1.00000
     99     -49.5716      1.00000
    100     -49.5706      1.00000
    101     -49.5688      1.00000
    102     -49.5684      1.00000
    103     -49.5682      1.00000
    104     -49.5678      1.00000
    105     -49.5673      1.00000
    106     -49.5657      1.00000
    107     -49.5650      1.00000
    108     -49.5645      1.00000
    109     -49.5644      1.00000
    110     -49.5643      1.00000
    111     -49.5640      1.00000
    112     -49.5636      1.00000
    113     -49.5635      1.00000
    114     -49.5627      1.00000
    115     -49.5622      1.00000
    116     -49.5616      1.00000
    117     -49.5606      1.00000
    118     -49.5603      1.00000
    119     -49.5598      1.00000
    120     -49.5584      1.00000
    121     -49.5568      1.00000
    122     -49.5559      1.00000
    123     -49.5538      1.00000
    124     -49.5534      1.00000
    125     -49.5516      1.00000
    126     -49.5515      1.00000
    127     -49.5515      1.00000
    128     -49.5512      1.00000
    129     -49.5509      1.00000
    130     -49.5507      1.00000
    131     -49.5502      1.00000
    132     -49.5497      1.00000
    133     -49.5494      1.00000
    134     -49.5485      1.00000
    135     -49.5480      1.00000
    136     -49.5464      1.00000
    137     -49.5459      1.00000
    138     -49.5459      1.00000
    139     -49.5452      1.00000
    140     -49.5446      1.00000
    141     -49.5409      1.00000
    142     -49.5407      1.00000
    143     -49.5385      1.00000
    144     -49.5381      1.00000
    145     -49.5380      1.00000
    146     -49.5378      1.00000
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   1565       4.6059      0.00000
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   1568       4.6451      0.00000
   1569       4.6477      0.00000
   1570       4.6565      0.00000
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   1574       4.6918      0.00000
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   1576       4.6971      0.00000
   1577       4.7057      0.00000
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   1579       4.7282      0.00000
   1580       4.7440      0.00000
   1581       4.7447      0.00000
   1582       4.7560      0.00000
   1583       4.7684      0.00000
   1584       4.7837      0.00000
   1585       4.8325      0.00000
   1586       4.8358      0.00000
   1587       4.8533      0.00000
   1588       4.8546      0.00000
   1589       4.8730      0.00000
   1590       4.8876      0.00000
   1591       4.9012      0.00000
   1592       4.9081      0.00000
   1593       4.9258      0.00000
   1594       4.9468      0.00000
   1595       4.9469      0.00000
   1596       4.9471      0.00000
   1597       4.9520      0.00000
   1598       4.9567      0.00000
   1599       4.9649      0.00000
   1600       4.9676      0.00000
   1601       4.9813      0.00000
   1602       5.2101      0.00000
   1603       5.2225      0.00000
   1604       5.2409      0.00000
   1605       5.2532      0.00000
   1606       5.2895      0.00000
   1607       5.3031      0.00000
   1608       5.3188      0.00000
   1609       5.5891      0.00000
   1610       5.6102      0.00000
   1611       5.6380      0.00000
   1612       5.8557      0.00000
   1613       5.8621      0.00000
   1614       5.8796      0.00000
   1615       5.8934      0.00000
   1616       5.9961      0.00000
   1617       6.0409      0.00000
   1618       6.0814      0.00000
   1619       6.1145      0.00000
   1620       6.1163      0.00000
   1621       6.1367      0.00000
   1622       6.1615      0.00000
   1623       6.1871      0.00000
   1624       6.2328      0.00000
   1625       6.2609      0.00000
   1626       6.3220      0.00000
   1627       6.3291      0.00000
   1628       6.3416      0.00000
   1629       6.3764      0.00000
   1630       6.5247      0.00000
   1631       6.5430      0.00000
   1632       6.5766      0.00000
   1633       6.5873      0.00000
   1634       6.5902      0.00000
   1635       6.6043      0.00000
   1636       6.6124      0.00000
   1637       6.6306      0.00000
   1638       6.6436      0.00000
   1639       6.6463      0.00000
   1640       6.6806      0.00000
   1641       6.7272      0.00000
   1642       6.7636      0.00000
   1643       6.7822      0.00000
   1644       6.8202      0.00000
   1645       6.8239      0.00000
   1646       6.8347      0.00000
   1647       6.8450      0.00000
   1648       6.8549      0.00000
   1649       6.8744      0.00000
   1650       6.8833      0.00000
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   1652       6.9355      0.00000
   1653       6.9479      0.00000
   1654       6.9728      0.00000
   1655       6.9771      0.00000
   1656       6.9998      0.00000
   1657       7.0020      0.00000
   1658       7.0106      0.00000
   1659       7.0213      0.00000
   1660       7.0362      0.00000
   1661       7.0365      0.00000
   1662       7.0466      0.00000
   1663       7.0608      0.00000
   1664       7.0682      0.00000
   1665       7.0751      0.00000
   1666       7.0768      0.00000
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   1700       7.4011      0.00000
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   1714       7.6779      0.00000
   1715       7.6919      0.00000
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   1717       7.6996      0.00000
   1718       7.7103      0.00000
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   1722       7.7327      0.00000
   1723       7.7474      0.00000
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   1732       7.8142      0.00000
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   1735       7.8321      0.00000
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   1738       7.8503      0.00000
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   1755       8.0886      0.00000
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 k-point     4 :      -0.2500   -0.2500    0.2500
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     27     -49.6384      1.00000
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     31     -49.6298      1.00000
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   1402       3.5636      0.00000
   1403       3.5661      0.00000
   1404       3.5744      0.00000
   1405       3.5747      0.00000
   1406       3.5799      0.00000
   1407       3.5844      0.00000
   1408       3.5968      0.00000
   1409       3.6030      0.00000
   1410       3.6192      0.00000
   1411       3.6425      0.00000
   1412       3.6461      0.00000
   1413       3.6627      0.00000
   1414       3.6670      0.00000
   1415       3.6673      0.00000
   1416       3.6790      0.00000
   1417       3.6824      0.00000
   1418       3.6933      0.00000
   1419       3.6937      0.00000
   1420       3.7132      0.00000
   1421       3.7168      0.00000
   1422       3.7203      0.00000
   1423       3.7317      0.00000
   1424       3.7342      0.00000
   1425       3.7419      0.00000
   1426       3.7502      0.00000
   1427       3.7572      0.00000
   1428       3.7616      0.00000
   1429       3.7721      0.00000
   1430       3.7741      0.00000
   1431       3.7825      0.00000
   1432       3.7869      0.00000
   1433       3.7934      0.00000
   1434       3.8039      0.00000
   1435       3.8054      0.00000
   1436       3.8094      0.00000
   1437       3.8163      0.00000
   1438       3.8213      0.00000
   1439       3.8304      0.00000
   1440       3.8390      0.00000
   1441       3.8460      0.00000
   1442       3.8529      0.00000
   1443       3.8582      0.00000
   1444       3.8591      0.00000
   1445       3.8698      0.00000
   1446       3.8785      0.00000
   1447       3.8864      0.00000
   1448       3.8979      0.00000
   1449       3.9035      0.00000
   1450       3.9063      0.00000
   1451       3.9144      0.00000
   1452       3.9403      0.00000
   1453       3.9632      0.00000
   1454       3.9727      0.00000
   1455       3.9862      0.00000
   1456       3.9879      0.00000
   1457       3.9924      0.00000
   1458       4.0004      0.00000
   1459       4.0033      0.00000
   1460       4.0080      0.00000
   1461       4.0113      0.00000
   1462       4.0166      0.00000
   1463       4.0252      0.00000
   1464       4.0297      0.00000
   1465       4.0354      0.00000
   1466       4.0418      0.00000
   1467       4.0527      0.00000
   1468       4.0588      0.00000
   1469       4.0726      0.00000
   1470       4.0794      0.00000
   1471       4.0839      0.00000
   1472       4.0858      0.00000
   1473       4.0914      0.00000
   1474       4.0933      0.00000
   1475       4.1036      0.00000
   1476       4.1064      0.00000
   1477       4.1125      0.00000
   1478       4.1141      0.00000
   1479       4.1210      0.00000
   1480       4.1237      0.00000
   1481       4.1288      0.00000
   1482       4.1289      0.00000
   1483       4.1326      0.00000
   1484       4.1382      0.00000
   1485       4.1401      0.00000
   1486       4.1426      0.00000
   1487       4.1442      0.00000
   1488       4.1484      0.00000
   1489       4.1529      0.00000
   1490       4.1576      0.00000
   1491       4.1576      0.00000
   1492       4.1594      0.00000
   1493       4.1642      0.00000
   1494       4.1688      0.00000
   1495       4.1697      0.00000
   1496       4.1736      0.00000
   1497       4.1768      0.00000
   1498       4.1791      0.00000
   1499       4.1792      0.00000
   1500       4.1826      0.00000
   1501       4.1920      0.00000
   1502       4.1944      0.00000
   1503       4.1985      0.00000
   1504       4.2000      0.00000
   1505       4.2029      0.00000
   1506       4.2143      0.00000
   1507       4.2144      0.00000
   1508       4.2195      0.00000
   1509       4.2217      0.00000
   1510       4.2247      0.00000
   1511       4.2315      0.00000
   1512       4.2343      0.00000
   1513       4.2411      0.00000
   1514       4.2467      0.00000
   1515       4.2497      0.00000
   1516       4.2546      0.00000
   1517       4.2575      0.00000
   1518       4.2653      0.00000
   1519       4.2676      0.00000
   1520       4.2746      0.00000
   1521       4.2760      0.00000
   1522       4.2854      0.00000
   1523       4.2931      0.00000
   1524       4.3057      0.00000
   1525       4.3081      0.00000
   1526       4.3174      0.00000
   1527       4.3270      0.00000
   1528       4.3295      0.00000
   1529       4.3318      0.00000
   1530       4.3391      0.00000
   1531       4.3496      0.00000
   1532       4.3585      0.00000
   1533       4.3609      0.00000
   1534       4.3715      0.00000
   1535       4.3816      0.00000
   1536       4.3900      0.00000
   1537       4.3935      0.00000
   1538       4.4021      0.00000
   1539       4.4036      0.00000
   1540       4.4068      0.00000
   1541       4.4094      0.00000
   1542       4.4178      0.00000
   1543       4.4180      0.00000
   1544       4.4210      0.00000
   1545       4.4221      0.00000
   1546       4.4303      0.00000
   1547       4.4388      0.00000
   1548       4.4393      0.00000
   1549       4.4401      0.00000
   1550       4.4481      0.00000
   1551       4.4512      0.00000
   1552       4.4696      0.00000
   1553       4.5177      0.00000
   1554       4.5298      0.00000
   1555       4.5344      0.00000
   1556       4.5462      0.00000
   1557       4.5467      0.00000
   1558       4.5567      0.00000
   1559       4.5683      0.00000
   1560       4.5723      0.00000
   1561       4.5748      0.00000
   1562       4.5838      0.00000
   1563       4.5957      0.00000
   1564       4.6007      0.00000
   1565       4.6160      0.00000
   1566       4.6178      0.00000
   1567       4.6234      0.00000
   1568       4.6400      0.00000
   1569       4.6461      0.00000
   1570       4.6563      0.00000
   1571       4.6667      0.00000
   1572       4.6696      0.00000
   1573       4.6869      0.00000
   1574       4.6959      0.00000
   1575       4.6969      0.00000
   1576       4.7032      0.00000
   1577       4.7278      0.00000
   1578       4.7282      0.00000
   1579       4.7292      0.00000
   1580       4.7415      0.00000
   1581       4.7478      0.00000
   1582       4.7505      0.00000
   1583       4.7531      0.00000
   1584       4.7714      0.00000
   1585       4.8292      0.00000
   1586       4.8297      0.00000
   1587       4.8523      0.00000
   1588       4.8619      0.00000
   1589       4.8701      0.00000
   1590       4.8885      0.00000
   1591       4.8888      0.00000
   1592       4.8909      0.00000
   1593       4.9070      0.00000
   1594       4.9406      0.00000
   1595       4.9462      0.00000
   1596       4.9527      0.00000
   1597       4.9529      0.00000
   1598       4.9591      0.00000
   1599       4.9661      0.00000
   1600       4.9703      0.00000
   1601       5.0152      0.00000
   1602       5.2070      0.00000
   1603       5.2288      0.00000
   1604       5.2385      0.00000
   1605       5.2528      0.00000
   1606       5.2919      0.00000
   1607       5.2970      0.00000
   1608       5.3245      0.00000
   1609       5.5964      0.00000
   1610       5.6018      0.00000
   1611       5.6435      0.00000
   1612       5.8431      0.00000
   1613       5.8590      0.00000
   1614       5.8848      0.00000
   1615       5.8902      0.00000
   1616       6.0004      0.00000
   1617       6.0362      0.00000
   1618       6.0733      0.00000
   1619       6.1119      0.00000
   1620       6.1272      0.00000
   1621       6.1417      0.00000
   1622       6.1511      0.00000
   1623       6.1810      0.00000
   1624       6.2408      0.00000
   1625       6.2568      0.00000
   1626       6.3341      0.00000
   1627       6.3373      0.00000
   1628       6.3462      0.00000
   1629       6.3826      0.00000
   1630       6.5172      0.00000
   1631       6.5411      0.00000
   1632       6.5826      0.00000
   1633       6.5827      0.00000
   1634       6.5963      0.00000
   1635       6.5979      0.00000
   1636       6.6039      0.00000
   1637       6.6169      0.00000
   1638       6.6394      0.00000
   1639       6.6440      0.00000
   1640       6.6812      0.00000
   1641       6.7409      0.00000
   1642       6.7491      0.00000
   1643       6.7930      0.00000
   1644       6.8183      0.00000
   1645       6.8222      0.00000
   1646       6.8320      0.00000
   1647       6.8513      0.00000
   1648       6.8634      0.00000
   1649       6.8696      0.00000
   1650       6.8833      0.00000
   1651       6.9020      0.00000
   1652       6.9296      0.00000
   1653       6.9668      0.00000
   1654       6.9765      0.00000
   1655       6.9796      0.00000
   1656       6.9905      0.00000
   1657       7.0055      0.00000
   1658       7.0102      0.00000
   1659       7.0181      0.00000
   1660       7.0267      0.00000
   1661       7.0418      0.00000
   1662       7.0422      0.00000
   1663       7.0539      0.00000
   1664       7.0575      0.00000
   1665       7.0754      0.00000
   1666       7.0764      0.00000
   1667       7.0870      0.00000
   1668       7.0964      0.00000
   1669       7.1052      0.00000
   1670       7.1072      0.00000
   1671       7.1114      0.00000
   1672       7.1245      0.00000
   1673       7.1302      0.00000
   1674       7.1359      0.00000
   1675       7.2287      0.00000
   1676       7.2403      0.00000
   1677       7.2547      0.00000
   1678       7.2564      0.00000
   1679       7.2678      0.00000
   1680       7.2795      0.00000
   1681       7.2812      0.00000
   1682       7.2830      0.00000
   1683       7.2887      0.00000
   1684       7.2955      0.00000
   1685       7.3043      0.00000
   1686       7.3076      0.00000
   1687       7.3153      0.00000
   1688       7.3268      0.00000
   1689       7.3269      0.00000
   1690       7.3335      0.00000
   1691       7.3444      0.00000
   1692       7.3616      0.00000
   1693       7.3628      0.00000
   1694       7.3772      0.00000
   1695       7.3772      0.00000
   1696       7.3839      0.00000
   1697       7.3900      0.00000
   1698       7.3908      0.00000
   1699       7.3975      0.00000
   1700       7.4011      0.00000
   1701       7.4102      0.00000
   1702       7.4143      0.00000
   1703       7.4164      0.00000
   1704       7.4272      0.00000
   1705       7.4422      0.00000
   1706       7.4453      0.00000
   1707       7.6020      0.00000
   1708       7.6038      0.00000
   1709       7.6223      0.00000
   1710       7.6360      0.00000
   1711       7.6472      0.00000
   1712       7.6641      0.00000
   1713       7.6740      0.00000
   1714       7.6840      0.00000
   1715       7.6897      0.00000
   1716       7.6947      0.00000
   1717       7.7038      0.00000
   1718       7.7091      0.00000
   1719       7.7161      0.00000
   1720       7.7177      0.00000
   1721       7.7304      0.00000
   1722       7.7366      0.00000
   1723       7.7478      0.00000
   1724       7.7678      0.00000
   1725       7.7739      0.00000
   1726       7.7778      0.00000
   1727       7.7931      0.00000
   1728       7.7984      0.00000
   1729       7.8009      0.00000
   1730       7.8074      0.00000
   1731       7.8080      0.00000
   1732       7.8125      0.00000
   1733       7.8168      0.00000
   1734       7.8240      0.00000
   1735       7.8311      0.00000
   1736       7.8381      0.00000
   1737       7.8410      0.00000
   1738       7.8524      0.00000
   1739       7.8548      0.00000
   1740       7.8664      0.00000
   1741       7.8699      0.00000
   1742       7.8705      0.00000
   1743       7.8855      0.00000
   1744       7.8920      0.00000
   1745       7.8960      0.00000
   1746       7.9054      0.00000
   1747       7.9090      0.00000
   1748       7.9173      0.00000
   1749       7.9239      0.00000
   1750       7.9438      0.00000
   1751       7.9491      0.00000
   1752       7.9576      0.00000
   1753       7.9874      0.00000
   1754       8.0162      0.00000
   1755       8.0811      0.00000
   1756       8.1189      0.00000
   1757       8.1405      0.00000
   1758       8.1484      0.00000
   1759       8.1625      0.00000
   1760       8.1682      0.00000
   1761       8.1831      0.00000
   1762       8.1984      0.00000
   1763       8.2106      0.00000
   1764       8.2142      0.00000
   1765       8.2293      0.00000
   1766       8.2426      0.00000
   1767       8.2505      0.00000
   1768       8.2638      0.00000
   1769       8.2689      0.00000
   1770       8.2725      0.00000
   1771       8.2830      0.00000
   1772       8.2924      0.00000
   1773       8.3027      0.00000
   1774       8.3102      0.00000
   1775       8.3196      0.00000
   1776       8.3260      0.00000
   1777       8.3408      0.00000
   1778       8.3464      0.00000
   1779       8.3536      0.00000
   1780       8.3578      0.00000
   1781       8.3643      0.00000
   1782       8.3786      0.00000
   1783       8.3882      0.00000
   1784       8.3950      0.00000
   1785       8.3993      0.00000
   1786       8.4071      0.00000
   1787       8.4130      0.00000
   1788       8.4183      0.00000
   1789       8.4262      0.00000
   1790       8.4325      0.00000
   1791       8.4416      0.00000
   1792       8.4440      0.00000
   1793       8.4512      0.00000
   1794       8.4587      0.00000
   1795       8.4641      0.00000
   1796       8.4675      0.00000
   1797       8.4770      0.00000
   1798       8.4820      0.00000
   1799       8.4911      0.00000
   1800       8.4971      0.00000
   1801       8.5037      0.00000
   1802       8.5084      0.00000
   1803       8.5104      0.00000
   1804       8.5238      0.00000
   1805       8.5386      0.00000
   1806       8.5461      0.00000
   1807       8.5548      0.00000
   1808       8.5635      0.00000
   1809       8.5737      0.00000
   1810       8.5794      0.00000
   1811       8.5835      0.00000
   1812       8.5939      0.00000
   1813       8.6103      0.00000
   1814       8.6160      0.00000
   1815       8.6262      0.00000
   1816       8.6352      0.00000
   1817       8.6475      0.00000
   1818       8.6579      0.00000
   1819       8.6695      0.00000
   1820       8.6780      0.00000
   1821       8.6867      0.00000
   1822       8.6998      0.00000
   1823       8.7062      0.00000
   1824       8.7167      0.00000
   1825       8.7308      0.00000
   1826       8.7357      0.00000
   1827       8.7427      0.00000
   1828       8.7499      0.00000
   1829       8.7609      0.00000
   1830       8.7749      0.00000
   1831       8.7805      0.00000
   1832       8.7894      0.00000
   1833       8.8053      0.00000
   1834       8.8118      0.00000
   1835       8.8305      0.00000
   1836       8.8461      0.00000
   1837       8.8542      0.00000
   1838       8.8651      0.00000
   1839       8.8699      0.00000
   1840       8.8807      0.00000
   1841       8.8876      0.00000
   1842       8.8987      0.00000
   1843       8.9059      0.00000
   1844       8.9152      0.00000
   1845       8.9220      0.00000
   1846       8.9286      0.00000
   1847       8.9405      0.00000
   1848       8.9564      0.00000
   1849       8.9636      0.00000
   1850       8.9775      0.00000
   1851       8.9832      0.00000
   1852       8.9943      0.00000
   1853       8.9988      0.00000
   1854       9.0187      0.00000
   1855       9.0230      0.00000
   1856       9.0367      0.00000
   1857       9.0445      0.00000
   1858       9.0509      0.00000
   1859       9.0541      0.00000
   1860       9.0707      0.00000
   1861       9.0821      0.00000
   1862       9.0899      0.00000
   1863       9.0969      0.00000
   1864       9.1048      0.00000
   1865       9.1122      0.00000
   1866       9.1251      0.00000
   1867       9.1317      0.00000
   1868       9.1406      0.00000
   1869       9.1451      0.00000
   1870       9.1536      0.00000
   1871       9.1618      0.00000
   1872       9.1730      0.00000
   1873       9.1824      0.00000
   1874       9.1859      0.00000
   1875       9.1958      0.00000
   1876       9.2061      0.00000
   1877       9.2235      0.00000
   1878       9.2297      0.00000
   1879       9.2382      0.00000
   1880       9.2562      0.00000
   1881       9.2613      0.00000
   1882       9.2741      0.00000
   1883       9.2837      0.00000
   1884       9.2978      0.00000
   1885       9.3072      0.00000
   1886       9.3238      0.00000
   1887       9.3331      0.00000
   1888       9.3488      0.00000
   1889       9.3592      0.00000
   1890       9.3785      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.770   0.013   0.011   6.328  -0.005  -0.004   0.001  -0.002
  0.013 -49.770   0.012  -0.005   6.328  -0.005  -0.007   0.018
  0.011   0.012 -49.771  -0.004  -0.005   6.329  -0.007   0.017
  6.328  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.328  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.329   0.001   0.001   4.601   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.556
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.765   0.013   0.010   6.327  -0.005  -0.004   0.001  -0.002
  0.013 -49.764   0.011  -0.005   6.326  -0.005  -0.008   0.020
  0.010   0.011 -49.765  -0.004  -0.005   6.327  -0.007   0.018
  6.327  -0.005  -0.004   4.605   0.001   0.001  -0.000   0.000
 -0.005   6.326  -0.005   0.001   4.605   0.001   0.000  -0.000
 -0.004  -0.005   6.327   0.001   0.001   4.605   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.951  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.061   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.010   0.009   0.803   0.012   0.010   0.014   0.002   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.002   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.029
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.281
    2        0.138   6.089   0.056   6.283
    3        0.137   6.088   0.055   6.281
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.057   6.284
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.057   6.284
    9        2.032   5.860   0.258   8.150
   10        2.032   5.861   0.260   8.153
   11        2.032   5.861   0.258   8.151
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.151
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.151
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.033   5.862   0.269   8.165
   19        2.033   5.863   0.271   8.167
   20        2.033   5.862   0.269   8.165
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.268   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.264   8.158
   26        2.033   5.862   0.266   8.161
   27        2.033   5.861   0.264   8.158
   28        2.033   5.862   0.266   8.161
   29        2.033   5.862   0.268   8.163
   30        2.033   5.862   0.267   8.163
   31        2.033   5.862   0.269   8.164
   32        2.033   5.862   0.267   8.163
   33        2.034   5.866   0.277   8.178
   34        2.035   5.867   0.278   8.180
   35        2.034   5.867   0.277   8.178
   36        2.035   5.867   0.278   8.180
   37        2.036   5.867   0.280   8.182
   38        2.036   5.867   0.280   8.182
   39        2.036   5.867   0.280   8.183
   40        2.036   5.867   0.280   8.183
   41        2.038   5.868   0.297   8.203
   42        2.038   5.868   0.296   8.202
   43        2.038   5.868   0.297   8.203
   44        2.037   5.868   0.296   8.202
   45        2.037   5.869   0.298   8.204
   46        2.037   5.868   0.295   8.200
   47        2.037   5.869   0.298   8.204
   48        2.037   5.868   0.295   8.200
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.036   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.037   5.867   0.289   8.193
   57        2.036   5.867   0.287   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.287   8.191
   60        2.036   5.868   0.288   8.193
   61        2.037   5.868   0.293   8.198
   62        2.036   5.867   0.288   8.191
   63        2.037   5.868   0.292   8.198
   64        2.036   5.867   0.288   8.191
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.798  12.527
   67        0.328   6.403   5.796  12.527
   68        0.328   6.401   5.798  12.527
   69        0.328   6.402   5.796  12.527
   70        0.323   6.393   5.815  12.531
   71        0.328   6.402   5.796  12.527
   72        0.323   6.392   5.815  12.529
   73        0.328   6.404   5.795  12.527
   74        0.323   6.394   5.810  12.527
   75        0.328   6.404   5.795  12.527
   76        0.323   6.394   5.810  12.528
   77        0.329   6.404   5.795  12.528
   78        0.329   6.404   5.796  12.529
   79        0.329   6.404   5.795  12.528
   80        0.329   6.404   5.796  12.528
   81        0.326   6.398   5.816  12.539
   82        0.330   6.406   5.800  12.536
   83        0.326   6.398   5.816  12.540
   84        0.330   6.406   5.800  12.536
   85        0.330   6.406   5.800  12.537
   86        0.330   6.406   5.799  12.535
   87        0.330   6.406   5.800  12.537
   88        0.330   6.406   5.800  12.535
   89        0.320   6.388   5.814  12.521
   90        0.327   6.401   5.793  12.520
   91        0.319   6.387   5.814  12.520
   92        0.327   6.401   5.793  12.520
   93        0.326   6.400   5.792  12.519
   94        0.326   6.400   5.792  12.518
   95        0.326   6.400   5.792  12.519
   96        0.326   6.400   5.792  12.518
   97        0.325   6.396   5.793  12.515
   98        0.324   6.394   5.795  12.513
   99        0.325   6.396   5.793  12.514
  100        0.324   6.394   5.795  12.513
  101        0.324   6.393   5.796  12.514
  102        0.324   6.394   5.796  12.513
  103        0.324   6.394   5.796  12.514
  104        0.324   6.394   5.796  12.514
  105        0.328   6.403   5.801  12.533
  106        0.328   6.403   5.796  12.528
  107        0.328   6.403   5.801  12.533
  108        0.328   6.403   5.796  12.528
  109        0.328   6.404   5.803  12.535
  110        0.328   6.403   5.796  12.528
  111        0.328   6.404   5.804  12.536
  112        0.328   6.403   5.796  12.528
  113        0.323   6.390   5.787  12.500
  114        0.320   6.386   5.796  12.502
  115        0.323   6.391   5.787  12.501
  116        0.320   6.386   5.796  12.502
  117        0.323   6.390   5.787  12.500
  118        0.319   6.384   5.794  12.498
  119        0.322   6.390   5.787  12.500
  120        0.319   6.384   5.794  12.497
  121        0.323   6.391   5.789  12.502
  122        0.323   6.390   5.787  12.500
  123        0.323   6.391   5.789  12.503
  124        0.323   6.390   5.788  12.500
  125        0.317   6.381   5.803  12.501
  126        0.323   6.390   5.790  12.503
  127        0.317   6.380   5.803  12.500
  128        0.323   6.390   5.790  12.503
  129        0.353   0.446   0.000   0.799
  130        0.353   0.446   0.000   0.799
  131        0.353   0.446   0.000   0.799
  132        0.353   0.446   0.000   0.799
  133        0.353   0.446   0.000   0.799
  134        0.353   0.445   0.000   0.798
  135        0.353   0.446   0.000   0.799
  136        0.353   0.445   0.000   0.798
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.789
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.789
  141        0.350   0.438   0.000   0.788
  142        0.351   0.439   0.000   0.789
  143        0.350   0.438   0.000   0.789
  144        0.351   0.439   0.000   0.789
  145        0.352   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.353   0.445   0.000   0.798
  148        0.352   0.445   0.000   0.797
  149        0.353   0.445   0.000   0.798
  150        0.352   0.445   0.000   0.797
  151        0.353   0.446   0.000   0.799
  152        0.353   0.445   0.000   0.798
  153        0.353   0.446   0.000   0.799
  154        0.353   0.445   0.000   0.798
  155        0.354   0.447   0.000   0.801
  156        0.353   0.446   0.000   0.799
  157        0.354   0.447   0.000   0.801
  158        0.353   0.446   0.000   0.799
  159        1.548   3.414   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.414   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.420   0.000   4.968
  165        1.548   3.417   0.000   4.965
  166        1.548   3.420   0.000   4.968
  167        1.553   3.430   0.000   4.983
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.982
  172        1.553   3.428   0.000   4.981
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.452   0.000   5.015
  180        1.563   3.454   0.000   5.017
  181        1.564   3.452   0.000   5.015
  182        1.563   3.454   0.000   5.018
  183        1.558   3.518   0.000   5.076
  184        1.558   3.520   0.000   5.078
  185        1.558   3.518   0.000   5.076
  186        1.558   3.520   0.000   5.078
  187        1.558   3.521   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.447   0.000   5.009
  193        1.562   3.448   0.000   5.010
  194        1.562   3.447   0.000   5.009
  195        1.562   3.449   0.000   5.011
  196        1.562   3.447   0.000   5.009
  197        1.562   3.449   0.000   5.011
  198        1.562   3.447   0.000   5.009
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.515   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.515   0.000   5.072
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.077
  208        1.558   3.521   0.000   5.079
  209        1.559   3.518   0.000   5.077
  210        1.558   3.521   0.000   5.079
  211        1.558   3.523   0.000   5.082
  212        1.558   3.521   0.000   5.080
  213        1.558   3.523   0.000   5.082
  214        1.558   3.521   0.000   5.080
  215        1.570   3.471   0.000   5.041
  216        1.558   3.519   0.000   5.076
  217        1.570   3.471   0.000   5.041
  218        1.558   3.519   0.000   5.076
  219        1.558   3.521   0.000   5.079
  220        1.558   3.519   0.000   5.077
  221        1.558   3.521   0.000   5.079
  222        1.558   3.519   0.000   5.077
  223        1.556   3.514   0.000   5.070
  224        1.556   3.513   0.000   5.069
  225        1.556   3.514   0.000   5.070
  226        1.556   3.513   0.000   5.069
  227        1.556   3.511   0.000   5.067
  228        1.556   3.513   0.000   5.069
  229        1.556   3.511   0.000   5.067
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.075
  232        1.557   3.516   0.000   5.073
  233        1.557   3.518   0.000   5.075
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.016
  240        1.564   3.452   0.000   5.016
  241        1.564   3.452   0.000   5.016
  242        1.564   3.452   0.000   5.016
  243        1.564   3.452   0.000   5.016
  244        1.564   3.454   0.000   5.017
  245        1.564   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.018
  247        1.558   3.523   0.000   5.081
  248        1.558   3.522   0.000   5.080
  249        1.558   3.524   0.000   5.082
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.521   0.000   5.079
  253        1.558   3.523   0.000   5.081
  254        1.558   3.521   0.000   5.079
  255        1.562   3.451   0.000   5.013
  256        1.562   3.449   0.000   5.011
  257        1.562   3.451   0.000   5.013
  258        1.562   3.449   0.000   5.011
  259        1.562   3.453   0.000   5.015
  260        1.562   3.450   0.000   5.012
  261        1.562   3.452   0.000   5.014
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.074
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.077
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.077
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.010
  280        1.558   3.454   0.000   5.011
  281        1.558   3.453   0.000   5.010
  282        1.558   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.455   0.000   5.013
  285        1.558   3.453   0.000   5.011
  286        1.557   3.456   0.000   5.013
  287        1.562   3.441   0.000   5.003
  288        1.562   3.441   0.000   5.003
  289        1.562   3.441   0.000   5.003
  290        1.562   3.441   0.000   5.003
  291        1.562   3.438   0.000   5.000
  292        1.562   3.441   0.000   5.003
  293        1.562   3.438   0.000   5.001
  294        1.562   3.441   0.000   5.004
  295        1.558   3.512   0.000   5.069
  296        1.557   3.513   0.000   5.070
  297        1.558   3.512   0.000   5.069
  298        1.557   3.513   0.000   5.070
  299        1.558   3.513   0.000   5.070
  300        1.558   3.513   0.000   5.071
  301        1.558   3.513   0.000   5.070
  302        1.558   3.513   0.000   5.071
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.525   0.000   5.082
  308        1.557   3.521   0.000   5.078
  309        1.557   3.525   0.000   5.082
  310        1.557   3.521   0.000   5.078
  311        1.557   3.450   0.000   5.008
  312        1.557   3.452   0.000   5.009
  313        1.557   3.450   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.451   0.000   5.008
  317        1.557   3.452   0.000   5.009
  318        1.557   3.451   0.000   5.007
  319        1.563   3.448   0.000   5.010
  320        1.563   3.443   0.000   5.006
  321        1.563   3.448   0.000   5.010
  322        1.563   3.443   0.000   5.006
  323        1.563   3.443   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.512   0.000   5.070
  328        1.558   3.512   0.000   5.070
  329        1.558   3.512   0.000   5.070
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.478   0.000   5.047
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.046
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.510   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.509   0.000   5.061
  348        1.552   3.511   0.000   5.063
  349        1.552   3.509   0.000   5.061
  350        1.552   3.511   0.000   5.063
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.065
  353        1.557   3.509   0.000   5.065
  354        1.557   3.507   0.000   5.065
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.066
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.513   0.000   5.070
  360        1.558   3.512   0.000   5.070
  361        1.558   3.513   0.000   5.070
  362        1.558   3.512   0.000   5.070
  363        1.570   3.468   0.000   5.038
  364        1.558   3.512   0.000   5.069
  365        1.570   3.468   0.000   5.038
  366        1.558   3.512   0.000   5.069
  367        2.261   6.287   1.998  10.546
  368        2.261   6.287   1.998  10.545
--------------------------------------------------
tot        475.0961537.675 391.0542403.825
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.022
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.022
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.926
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.926
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.777   3.871
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.776   3.870
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.789   3.883
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.831   3.926
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.831   3.926
   81        0.018   0.075   3.783   3.876
   82        0.017   0.077   3.826   3.920
   83        0.018   0.075   3.783   3.876
   84        0.017   0.077   3.826   3.920
   85        0.017   0.077   3.826   3.920
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.920
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.774   3.865
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.865
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.836   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.836   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.828   3.924
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.828   3.924
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.080   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.850   3.954
  116        0.022   0.081   3.832   3.935
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.832   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.832   3.935
  121        0.022   0.082   3.848   3.952
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.952
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.845   3.949
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.845   3.949
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.346   0.000   0.360
  177        0.013   0.343   0.000   0.356
  178        0.014   0.346   0.000   0.360
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.187
  188        0.008   0.180   0.000   0.188
  189        0.008   0.179   0.000   0.187
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.342
  193        0.013   0.329   0.000   0.342
  194        0.013   0.329   0.000   0.342
  195        0.013   0.329   0.000   0.342
  196        0.013   0.329   0.000   0.342
  197        0.013   0.329   0.000   0.342
  198        0.013   0.329   0.000   0.342
  199        0.008   0.178   0.000   0.186
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.182   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.182   0.000   0.189
  207        0.007   0.192   0.000   0.199
  208        0.008   0.182   0.000   0.189
  209        0.007   0.192   0.000   0.199
  210        0.008   0.182   0.000   0.189
  211        0.008   0.183   0.000   0.191
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.191
  214        0.008   0.183   0.000   0.191
  215        0.007   0.109   0.000   0.115
  216        0.008   0.178   0.000   0.185
  217        0.007   0.108   0.000   0.115
  218        0.008   0.178   0.000   0.185
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.170   0.000   0.177
  228        0.007   0.166   0.000   0.173
  229        0.007   0.170   0.000   0.177
  230        0.007   0.166   0.000   0.173
  231        0.007   0.173   0.000   0.181
  232        0.007   0.173   0.000   0.181
  233        0.007   0.173   0.000   0.181
  234        0.007   0.173   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.175   0.000   0.182
  237        0.006   0.111   0.000   0.118
  238        0.007   0.175   0.000   0.182
  239        0.014   0.342   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.342   0.000   0.356
  245        0.013   0.337   0.000   0.350
  246        0.014   0.342   0.000   0.356
  247        0.008   0.176   0.000   0.184
  248        0.008   0.182   0.000   0.189
  249        0.008   0.176   0.000   0.184
  250        0.008   0.182   0.000   0.189
  251        0.007   0.180   0.000   0.188
  252        0.008   0.183   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.182   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.331   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.319   0.000   0.332
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.175   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.175   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.181
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.181
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.175   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.321   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.321   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.318   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.318   0.000   0.331
  287        0.013   0.337   0.000   0.350
  288        0.013   0.338   0.000   0.351
  289        0.013   0.337   0.000   0.350
  290        0.013   0.338   0.000   0.351
  291        0.012   0.328   0.000   0.340
  292        0.013   0.336   0.000   0.349
  293        0.012   0.327   0.000   0.339
  294        0.013   0.336   0.000   0.349
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.181   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.181   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.183
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.183
  307        0.007   0.169   0.000   0.177
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.177
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.328
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.329
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.353
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.353
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.354
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.354
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.184
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.180   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.008   0.180   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.113
  336        0.007   0.172   0.000   0.180
  337        0.006   0.107   0.000   0.113
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.184
  356        0.007   0.177   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.177   0.000   0.184
  359        0.007   0.180   0.000   0.188
  360        0.007   0.183   0.000   0.190
  361        0.007   0.180   0.000   0.188
  362        0.007   0.183   0.000   0.190
  363        0.007   0.114   0.000   0.121
  364        0.008   0.181   0.000   0.188
  365        0.007   0.114   0.000   0.121
  366        0.008   0.181   0.000   0.188
  367        0.006   0.010   0.108   0.124
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.876 246.081 298.345
 
    FORLOC:  cpu time    0.5079: real time    0.5073
    FORNL :  cpu time  919.8132: real time  919.1897
    STRESS:  cpu time  866.6792: real time  866.1641
    FORCOR:  cpu time    1.4628: real time    1.4682
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9067.91949  9067.91949  9067.91949
  Ewald  -56764.01373-56992.43309-56972.46836  -585.60244  -790.11357  -737.14523
  Hartree 41239.28591 41098.76919 40907.72063  -340.69364  -588.81950  -515.09291
  E(xc)  -15306.70911-15307.69506-15305.94404    -0.86667    -0.82410    -0.91344
  Local  -26577.34816-26202.18016-26033.71297   919.02664  1377.64861  1249.64579
  n-local -8762.24318 -8766.66766 -8762.13730     0.02756     2.86768     0.49749
  augment 12432.06037 12425.81663 12431.91124     0.60915    -1.40995    -1.78764
  Kinetic 44671.47312 44677.02174 44666.99664     7.76970     0.80145     5.17225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.42470     0.55108     0.28533     0.27029     0.15062     0.37631
  in kB       0.11670     0.15143     0.07840     0.07427     0.04139     0.10340
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5830.62
      direct lattice vectors                 reciprocal lattice vectors
    18.010814462 -0.066435358 -0.103026106     0.055524796  0.000208635  0.000319642
    -0.066741540 17.945462084 -0.119655695     0.000207681  0.055727640  0.000370976
    -0.103408854 -0.119714070 18.041235227     0.000318457  0.000370796  0.055432863

  length of vectors
    18.011231652 17.945985104 18.041928760     0.055526108  0.055729262  0.055435018


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.576E+02 0.113E+03   -.153E+03 -.577E+02 -.111E+03   -.161E+01 0.112E+00 -.172E+01
   0.158E+03 0.547E+02 0.964E+02   -.156E+03 -.549E+02 -.947E+02   -.180E+01 0.245E+00 -.169E+01
   0.154E+03 0.576E+02 0.113E+03   -.153E+03 -.577E+02 -.111E+03   -.160E+01 0.111E+00 -.171E+01
   0.158E+03 0.548E+02 0.963E+02   -.156E+03 -.550E+02 -.946E+02   -.180E+01 0.246E+00 -.169E+01
   0.140E+03 0.550E+02 0.127E+03   -.138E+03 -.554E+02 -.125E+03   -.169E+01 0.374E+00 -.182E+01
   0.138E+03 0.628E+02 0.731E+02   -.136E+03 -.628E+02 -.712E+02   -.199E+01 -.252E-01 -.195E+01
   0.140E+03 0.553E+02 0.127E+03   -.138E+03 -.557E+02 -.125E+03   -.169E+01 0.373E+00 -.181E+01
   0.138E+03 0.629E+02 0.731E+02   -.136E+03 -.629E+02 -.712E+02   -.198E+01 -.221E-01 -.193E+01
   -.818E+02 -.653E+02 0.154E+03   0.806E+02 0.638E+02 -.152E+03   0.115E+01 0.154E+01 -.223E+01
   -.799E+02 -.730E+02 0.902E+02   0.786E+02 0.714E+02 -.878E+02   0.133E+01 0.164E+01 -.233E+01
   -.817E+02 -.654E+02 0.154E+03   0.805E+02 0.638E+02 -.152E+03   0.115E+01 0.154E+01 -.223E+01
   -.799E+02 -.735E+02 0.901E+02   0.786E+02 0.718E+02 -.877E+02   0.133E+01 0.165E+01 -.233E+01
   -.938E+02 -.676E+02 0.137E+03   0.926E+02 0.659E+02 -.134E+03   0.116E+01 0.168E+01 -.227E+01
   -.933E+02 -.659E+02 0.118E+03   0.920E+02 0.643E+02 -.116E+03   0.126E+01 0.159E+01 -.221E+01
   -.939E+02 -.676E+02 0.137E+03   0.927E+02 0.659E+02 -.134E+03   0.116E+01 0.168E+01 -.227E+01
   -.934E+02 -.660E+02 0.118E+03   0.922E+02 0.644E+02 -.116E+03   0.125E+01 0.159E+01 -.221E+01
   -.106E+03 0.160E+03 -.943E+02   0.104E+03 -.158E+03 0.939E+02   0.209E+01 -.171E+01 0.368E+00
   -.129E+03 0.123E+03 -.684E+02   0.127E+03 -.120E+03 0.678E+02   0.212E+01 -.212E+01 0.605E+00
   -.106E+03 0.161E+03 -.940E+02   0.104E+03 -.159E+03 0.936E+02   0.209E+01 -.172E+01 0.365E+00
   -.129E+03 0.122E+03 -.685E+02   0.126E+03 -.120E+03 0.679E+02   0.211E+01 -.212E+01 0.606E+00
   -.140E+03 0.127E+03 -.801E+02   0.138E+03 -.124E+03 0.794E+02   0.204E+01 -.223E+01 0.717E+00
   -.135E+03 0.124E+03 -.744E+02   0.132E+03 -.122E+03 0.737E+02   0.211E+01 -.214E+01 0.694E+00
   -.140E+03 0.127E+03 -.801E+02   0.138E+03 -.124E+03 0.794E+02   0.204E+01 -.223E+01 0.713E+00
   -.134E+03 0.124E+03 -.744E+02   0.132E+03 -.122E+03 0.737E+02   0.211E+01 -.214E+01 0.691E+00
   0.166E+03 -.482E+02 -.137E+03   -.165E+03 0.468E+02 0.135E+03   -.136E+01 0.140E+01 0.212E+01
   0.160E+03 -.452E+02 -.130E+03   -.158E+03 0.440E+02 0.128E+03   -.162E+01 0.125E+01 0.207E+01
   0.166E+03 -.485E+02 -.137E+03   -.165E+03 0.472E+02 0.135E+03   -.136E+01 0.140E+01 0.213E+01
   0.160E+03 -.453E+02 -.130E+03   -.158E+03 0.440E+02 0.128E+03   -.162E+01 0.124E+01 0.207E+01
   0.120E+03 -.664E+02 -.156E+03   -.119E+03 0.655E+02 0.154E+03   -.147E+01 0.878E+00 0.191E+01
   0.149E+03 -.427E+02 -.125E+03   -.148E+03 0.414E+02 0.123E+03   -.162E+01 0.127E+01 0.206E+01
   0.120E+03 -.664E+02 -.157E+03   -.119E+03 0.656E+02 0.155E+03   -.147E+01 0.880E+00 0.191E+01
   0.149E+03 -.428E+02 -.125E+03   -.148E+03 0.415E+02 0.123E+03   -.162E+01 0.127E+01 0.206E+01
   0.112E+03 0.799E+02 0.108E+03   -.111E+03 -.789E+02 -.107E+03   -.104E+01 -.928E+00 -.794E+00
   0.679E+02 0.930E+02 0.823E+02   -.664E+02 -.918E+02 -.813E+02   -.151E+01 -.118E+01 -.961E+00
   0.113E+03 0.798E+02 0.108E+03   -.112E+03 -.789E+02 -.108E+03   -.103E+01 -.922E+00 -.790E+00
   0.679E+02 0.931E+02 0.822E+02   -.664E+02 -.919E+02 -.813E+02   -.151E+01 -.118E+01 -.960E+00
   0.395E+02 0.909E+02 0.937E+02   -.378E+02 -.897E+02 -.927E+02   -.170E+01 -.120E+01 -.991E+00
   0.524E+02 0.927E+02 0.842E+02   -.509E+02 -.915E+02 -.832E+02   -.149E+01 -.116E+01 -.997E+00
   0.392E+02 0.910E+02 0.936E+02   -.375E+02 -.898E+02 -.926E+02   -.169E+01 -.120E+01 -.995E+00
   0.522E+02 0.928E+02 0.841E+02   -.507E+02 -.916E+02 -.831E+02   -.149E+01 -.115E+01 -.998E+00
   -.610E+02 -.178E+03 0.127E+03   0.601E+02 0.177E+03 -.125E+03   0.864E+00 0.182E+01 -.187E+01
   -.739E+02 -.183E+03 0.115E+03   0.733E+02 0.181E+03 -.113E+03   0.653E+00 0.180E+01 -.178E+01
   -.609E+02 -.178E+03 0.128E+03   0.601E+02 0.177E+03 -.126E+03   0.864E+00 0.182E+01 -.188E+01
   -.739E+02 -.182E+03 0.115E+03   0.733E+02 0.181E+03 -.113E+03   0.655E+00 0.181E+01 -.178E+01
   -.148E+03 -.165E+03 0.144E+03   0.147E+03 0.163E+03 -.143E+03   0.268E+00 0.159E+01 -.169E+01
   -.916E+02 -.184E+03 0.116E+03   0.910E+02 0.182E+03 -.114E+03   0.651E+00 0.184E+01 -.180E+01
   -.148E+03 -.164E+03 0.144E+03   0.147E+03 0.163E+03 -.142E+03   0.272E+00 0.159E+01 -.169E+01
   -.917E+02 -.184E+03 0.116E+03   0.911E+02 0.182E+03 -.114E+03   0.654E+00 0.184E+01 -.180E+01
   -.853E+02 0.137E+03 -.627E+02   0.838E+02 -.134E+03 0.622E+02   0.148E+01 -.222E+01 0.528E+00
   -.918E+02 0.138E+03 -.960E+02   0.904E+02 -.136E+03 0.956E+02   0.143E+01 -.224E+01 0.483E+00
   -.852E+02 0.137E+03 -.626E+02   0.837E+02 -.134E+03 0.621E+02   0.148E+01 -.223E+01 0.526E+00
   -.917E+02 0.138E+03 -.962E+02   0.903E+02 -.136E+03 0.957E+02   0.143E+01 -.224E+01 0.482E+00
   -.131E+03 0.137E+03 -.537E+02   0.129E+03 -.134E+03 0.531E+02   0.133E+01 -.239E+01 0.551E+00
   -.118E+03 0.138E+03 -.105E+03   0.117E+03 -.136E+03 0.105E+03   0.125E+01 -.212E+01 0.580E+00
   -.131E+03 0.137E+03 -.534E+02   0.129E+03 -.135E+03 0.528E+02   0.133E+01 -.239E+01 0.549E+00
   -.118E+03 0.138E+03 -.105E+03   0.117E+03 -.136E+03 0.105E+03   0.125E+01 -.212E+01 0.587E+00
   0.786E+02 -.126E+03 -.114E+03   -.774E+02 0.125E+03 0.112E+03   -.119E+01 0.790E+00 0.219E+01
   0.630E+02 -.126E+03 -.166E+03   -.618E+02 0.125E+03 0.164E+03   -.117E+01 0.513E+00 0.222E+01
   0.786E+02 -.126E+03 -.114E+03   -.774E+02 0.125E+03 0.112E+03   -.120E+01 0.794E+00 0.219E+01
   0.631E+02 -.126E+03 -.166E+03   -.619E+02 0.125E+03 0.164E+03   -.117E+01 0.514E+00 0.222E+01
   0.348E+02 -.127E+03 -.128E+03   -.334E+02 0.126E+03 0.126E+03   -.134E+01 0.677E+00 0.212E+01
   0.413E+02 -.131E+03 -.157E+03   -.399E+02 0.130E+03 0.155E+03   -.133E+01 0.746E+00 0.210E+01
   0.349E+02 -.127E+03 -.128E+03   -.336E+02 0.126E+03 0.126E+03   -.134E+01 0.682E+00 0.212E+01
   0.415E+02 -.130E+03 -.157E+03   -.402E+02 0.130E+03 0.154E+03   -.133E+01 0.746E+00 0.210E+01
   0.135E+03 -.884E+02 0.156E+01   -.134E+03 0.891E+02 -.278E+01   -.901E+00 -.687E+00 0.122E+01
   0.153E+03 -.876E+02 -.244E+02   -.152E+03 0.883E+02 0.231E+02   -.994E+00 -.647E+00 0.127E+01
   0.135E+03 -.882E+02 0.148E+01   -.134E+03 0.888E+02 -.270E+01   -.903E+00 -.685E+00 0.122E+01
   0.153E+03 -.875E+02 -.245E+02   -.152E+03 0.882E+02 0.232E+02   -.996E+00 -.644E+00 0.127E+01
   0.113E+03 -.897E+02 0.122E+02   -.112E+03 0.904E+02 -.135E+02   -.112E+01 -.707E+00 0.128E+01
   0.281E+02 -.101E+03 -.105E+03   -.255E+02 0.101E+03 0.105E+03   -.257E+01 0.474E+00 -.182E+00
   0.113E+03 -.897E+02 0.123E+02   -.112E+03 0.904E+02 -.136E+02   -.112E+01 -.688E+00 0.127E+01
   0.283E+02 -.101E+03 -.105E+03   -.257E+02 0.101E+03 0.105E+03   -.259E+01 0.505E+00 -.191E+00
   -.806E+02 -.877E+02 0.926E+01   0.809E+02 0.888E+02 -.996E+01   -.248E+00 -.108E+01 0.722E+00
   -.642E+01 -.820E+02 -.105E+03   0.517E+01 0.840E+02 0.106E+03   0.123E+01 -.201E+01 -.121E+01
   -.805E+02 -.875E+02 0.956E+01   0.808E+02 0.885E+02 -.103E+02   -.249E+00 -.108E+01 0.724E+00
   -.647E+01 -.820E+02 -.105E+03   0.523E+01 0.840E+02 0.106E+03   0.122E+01 -.199E+01 -.120E+01
   -.100E+03 -.890E+02 -.326E+01   0.100E+03 0.901E+02 0.255E+01   -.307E+00 -.114E+01 0.704E+00
   -.115E+03 -.873E+02 -.282E+02   0.115E+03 0.885E+02 0.275E+02   -.288E+00 -.120E+01 0.671E+00
   -.100E+03 -.890E+02 -.325E+01   0.100E+03 0.901E+02 0.254E+01   -.306E+00 -.113E+01 0.705E+00
   -.115E+03 -.873E+02 -.282E+02   0.115E+03 0.885E+02 0.275E+02   -.288E+00 -.119E+01 0.671E+00
   0.765E+02 -.225E+02 0.964E+02   -.783E+02 0.221E+02 -.980E+02   0.188E+01 0.482E+00 0.167E+01
   0.808E+02 -.820E+02 -.255E+02   -.820E+02 0.828E+02 0.257E+02   0.117E+01 -.835E+00 -.121E+00
   0.762E+02 -.220E+02 0.965E+02   -.780E+02 0.215E+02 -.982E+02   0.188E+01 0.500E+00 0.167E+01
   0.808E+02 -.821E+02 -.258E+02   -.820E+02 0.830E+02 0.259E+02   0.117E+01 -.828E+00 -.123E+00
   0.864E+02 -.816E+02 0.115E+02   -.877E+02 0.824E+02 -.114E+02   0.126E+01 -.908E+00 -.104E+00
   0.856E+02 -.827E+02 -.872E+01   -.869E+02 0.836E+02 0.885E+01   0.128E+01 -.926E+00 -.126E+00
   0.864E+02 -.815E+02 0.117E+02   -.876E+02 0.824E+02 -.117E+02   0.126E+01 -.906E+00 -.106E+00
   0.855E+02 -.824E+02 -.890E+01   -.868E+02 0.833E+02 0.903E+01   0.129E+01 -.925E+00 -.122E+00
   0.959E+02 0.533E+02 0.982E+02   -.957E+02 -.515E+02 -.988E+02   -.277E+00 -.173E+01 0.631E+00
   0.816E+02 0.109E+03 -.336E+02   -.826E+02 -.109E+03 0.343E+02   0.989E+00 -.202E+00 -.702E+00
   0.962E+02 0.532E+02 0.983E+02   -.960E+02 -.515E+02 -.990E+02   -.267E+00 -.171E+01 0.634E+00
   0.817E+02 0.109E+03 -.336E+02   -.827E+02 -.108E+03 0.344E+02   0.995E+00 -.194E+00 -.699E+00
   0.875E+02 0.108E+03 0.316E+01   -.885E+02 -.108E+03 -.265E+01   0.100E+01 -.657E-01 -.538E+00
   0.875E+02 0.110E+03 -.172E+02   -.885E+02 -.110E+03 0.178E+02   0.965E+00 -.772E-01 -.647E+00
   0.875E+02 0.108E+03 0.312E+01   -.884E+02 -.108E+03 -.260E+01   0.993E+00 -.643E-01 -.538E+00
   0.875E+02 0.110E+03 -.173E+02   -.885E+02 -.110E+03 0.180E+02   0.963E+00 -.737E-01 -.644E+00
   -.660E+02 0.906E+02 0.379E+02   0.668E+02 -.919E+02 -.372E+02   -.784E+00 0.131E+01 -.664E+00
   -.673E+02 0.940E+02 -.793E+01   0.681E+02 -.952E+02 0.898E+01   -.765E+00 0.120E+01 -.104E+01
   -.657E+02 0.905E+02 0.378E+02   0.664E+02 -.918E+02 -.372E+02   -.786E+00 0.130E+01 -.672E+00
   -.673E+02 0.938E+02 -.784E+01   0.681E+02 -.950E+02 0.890E+01   -.761E+00 0.120E+01 -.105E+01
   -.109E+03 0.893E+02 0.371E+02   0.110E+03 -.905E+02 -.364E+02   -.104E+01 0.125E+01 -.730E+00
   -.113E+03 0.890E+02 -.112E+02   0.114E+03 -.904E+02 0.122E+02   -.938E+00 0.133E+01 -.102E+01
   -.109E+03 0.891E+02 0.372E+02   0.110E+03 -.904E+02 -.365E+02   -.104E+01 0.126E+01 -.731E+00
   -.114E+03 0.888E+02 -.110E+02   0.114E+03 -.902E+02 0.120E+02   -.934E+00 0.134E+01 -.103E+01
   -.516E+02 0.702E+02 0.148E+02   0.525E+02 -.710E+02 -.148E+02   -.863E+00 0.737E+00 -.415E-03
   -.898E+02 0.794E+02 0.126E+02   0.906E+02 -.804E+02 -.126E+02   -.843E+00 0.965E+00 -.220E-01
   -.514E+02 0.697E+02 0.146E+02   0.522E+02 -.704E+02 -.146E+02   -.864E+00 0.745E+00 0.628E-02
   -.898E+02 0.793E+02 0.128E+02   0.907E+02 -.802E+02 -.128E+02   -.843E+00 0.969E+00 -.215E-01
   -.153E+03 0.878E+02 0.183E+02   0.154E+03 -.885E+02 -.182E+02   -.862E+00 0.670E+00 -.898E-01
   -.117E+03 0.817E+02 0.145E+02   0.117E+03 -.826E+02 -.144E+02   -.907E+00 0.906E+00 -.709E-01
   -.153E+03 0.879E+02 0.181E+02   0.154E+03 -.885E+02 -.180E+02   -.860E+00 0.668E+00 -.830E-01
   -.117E+03 0.818E+02 0.143E+02   0.118E+03 -.827E+02 -.142E+02   -.911E+00 0.897E+00 -.633E-01
   -.208E+02 -.134E+02 0.966E+01   0.209E+02 0.144E+02 -.103E+02   -.109E+00 -.988E+00 0.642E+00
   0.687E+01 -.125E+02 -.301E+02   -.711E+01 0.132E+02 0.295E+02   0.224E+00 -.714E+00 0.638E+00
   -.207E+02 -.133E+02 0.977E+01   0.208E+02 0.143E+02 -.104E+02   -.114E+00 -.987E+00 0.643E+00
   0.694E+01 -.123E+02 -.303E+02   -.718E+01 0.130E+02 0.297E+02   0.223E+00 -.715E+00 0.639E+00
   -.515E+02 -.135E+02 0.627E+01   0.516E+02 0.144E+02 -.683E+01   -.178E+00 -.959E+00 0.566E+00
   -.769E+02 -.696E+01 -.298E+02   0.774E+02 0.764E+01 0.294E+02   -.542E+00 -.685E+00 0.389E+00
   -.514E+02 -.133E+02 0.635E+01   0.516E+02 0.143E+02 -.689E+01   -.180E+00 -.950E+00 0.557E+00
   -.767E+02 -.680E+01 -.298E+02   0.772E+02 0.749E+01 0.294E+02   -.541E+00 -.686E+00 0.390E+00
   0.658E+02 0.265E+02 0.977E+01   -.649E+02 -.270E+02 -.951E+01   -.957E+00 0.561E+00 -.247E+00
   0.503E+02 0.259E+02 -.189E+02   -.493E+02 -.265E+02 0.192E+02   -.953E+00 0.586E+00 -.219E+00
   0.658E+02 0.266E+02 0.982E+01   -.648E+02 -.272E+02 -.956E+01   -.953E+00 0.561E+00 -.248E+00
   0.504E+02 0.260E+02 -.190E+02   -.494E+02 -.266E+02 0.193E+02   -.949E+00 0.584E+00 -.218E+00
   -.194E+01 0.254E+02 0.302E+02   0.359E+01 -.260E+02 -.301E+02   -.166E+01 0.615E+00 -.128E+00
   0.321E+02 0.243E+02 -.276E+02   -.309E+02 -.248E+02 0.278E+02   -.121E+01 0.598E+00 -.168E+00
   -.176E+01 0.258E+02 0.303E+02   0.340E+01 -.264E+02 -.301E+02   -.166E+01 0.612E+00 -.130E+00
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 -----------------------------------------------------------------------------------------------
   0.473E+02 0.351E+02 0.350E+02   0.568E-12 0.576E-11 -.230E-11   -.472E+02 -.352E+02 -.349E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34348      1.41067      1.36315         0.000926     -0.002451     -0.003822
      1.28249      1.34496     10.38622        -0.002493     -0.006603      0.001283
      1.31044     10.38319      1.30355        -0.000087     -0.001387     -0.005704
      1.24918     10.31762     10.32625         0.001732     -0.005675      0.001154
     10.35308      1.36648      1.29061        -0.001842      0.000708     -0.006604
     10.29143      1.31709     10.34427         0.007901     -0.008145     -0.001383
     10.31935     10.33928      1.23018         0.001681     -0.000031      0.003308
     10.25737     10.28979     10.28433         0.009458     -0.008373     -0.002728
      7.64914      7.68704      1.26087        -0.000470      0.007223      0.010936
      7.60575      7.61445     10.32836        -0.000525      0.010905      0.002082
      7.61605     16.65966      1.20164        -0.001154      0.007136      0.002998
      7.57244     16.58667     10.26869         0.002601      0.003476      0.001511
     16.66051      7.64557      1.23357        -0.001130      0.009842     -0.000186
     16.62635      7.58202     10.26215        -0.002700      0.009193      0.000538
     16.62675     16.61842      1.17383         0.000409      0.007310     -0.000016
     16.59263     16.55462     10.20236        -0.002293      0.007756      0.000289
      7.69775      1.21053      7.60379         0.002097     -0.001745     -0.005324
      7.68985      1.24588     16.60626         0.002477     -0.004209     -0.005357
      7.66438     10.18288      7.54420        -0.002769      0.004844     -0.007981
      7.65619     10.21845     16.54618         0.001334     -0.001610     -0.005007
     16.74181      1.26554      7.54011         0.003529     -0.006395     -0.010350
     16.69555      1.21249     16.56101         0.009181     -0.004054      0.002308
     16.70873     10.23810      7.48014         0.007429     -0.004153     -0.010098
     16.66246     10.18500     16.50096         0.009927     -0.003523      0.003860
      1.37103      7.60720      7.73835         0.008708      0.008429      0.000300
      1.31164      7.54783     16.75545        -0.000957      0.013669      0.004147
      1.33785     16.57958      7.67863         0.004090      0.002322     -0.000151
      1.27808     16.52046     16.69560        -0.000705      0.010885      0.005252
     10.41344      7.66767      7.70130        -0.002061     -0.012452     -0.002912
     10.32133      7.51406     16.70058         0.006680      0.004147      0.005852
     10.37993     16.64061      7.64113        -0.000694     -0.016011      0.007558
     10.28803     16.48685     16.64040         0.005326      0.002733      0.005384
      5.66314      5.83511      5.81500         0.021040      0.017933      0.004777
      5.71853      5.72188     14.83797        -0.004401      0.000405      0.002475
      5.63026     14.80765      5.75510         0.017162      0.005119      0.007609
      5.68530     14.69491     14.77828        -0.003935     -0.005681      0.001099
     14.78938      5.74454      5.76263        -0.013300     -0.004286      0.006413
     14.73190      5.68901     14.78716        -0.008238     -0.004989      0.003098
     14.75604     14.71799      5.70259        -0.011605     -0.008743      0.006481
     14.69835     14.66215     14.72691        -0.006961     -0.007068      0.004808
      3.03421      3.15214      5.79289        -0.002201      0.012653     -0.016592
      2.98692      3.09068     14.81425         0.002823      0.003902     -0.002371
      3.00083     12.12511      5.73309         0.001805      0.006705     -0.010730
      2.95354     12.06355     14.75469         0.003976     -0.000159     -0.005770
     12.14507      3.06673      5.73512        -0.008701      0.020843     -0.008330
     12.00055      3.05617     14.76800         0.009385      0.005088     -0.004256
     12.11161     12.04076      5.67443        -0.014908      0.006074     -0.001314
     11.96715     12.02966     14.70814         0.007904     -0.000026     -0.002888
      3.12652      5.71287      3.01554         0.002704     -0.000266      0.008827
      3.09064      5.64115     12.05268         0.002444     -0.001692     -0.000021
      3.09320     14.68535      2.95586         0.000539     -0.004353      0.008719
      3.05732     14.61393     11.99281         0.003083     -0.012753     -0.001089
     12.16056      5.65494      2.97569         0.006917      0.007001     -0.002554
     12.10162      5.63596     12.03125        -0.003612     -0.013606     -0.012334
     12.12704     14.62820      2.91639         0.010282     -0.003453     -0.007354
     12.06837     14.60910     11.97145        -0.005738     -0.015623     -0.012569
      5.82520      3.07927      3.19657        -0.009098      0.003300     -0.004612
      5.77701      2.97499     12.25676         0.015944      0.002121      0.011164
      5.79159     12.05235      3.13627        -0.008220     -0.003418      0.001312
      5.74379     11.94822     12.19704         0.010219     -0.003612      0.003403
     14.85928      3.01314      3.13272        -0.009449     -0.000377      0.012718
     14.79024      2.96727     12.17148        -0.008390      0.001539      0.009160
     14.82589     11.98678      3.07296        -0.009284     -0.007549      0.010172
     14.75710     11.94066     12.11196        -0.007833     -0.003847      0.006333
      2.06650      4.33548     17.98033         0.002686     -0.004651     -0.005792
      2.10552      4.39734      8.96890         0.007273      0.023935     -0.012618
      2.03318     13.30868     17.92026         0.000251     -0.015650     -0.000760
      2.07207     13.37020      8.90899         0.015328      0.008494     -0.011386
     11.07232      4.29670     17.93292        -0.017883      0.002493      0.002652
     11.15835      4.35671      8.96365         0.012449      0.028246      0.007497
     11.03918     13.27010     17.87318        -0.018610      0.000785      0.002466
     11.12456     13.32975      8.90412         0.005249      0.028495      0.000485
      6.75627      4.48707     -0.02727        -0.012548      0.000855      0.016704
      6.66681      4.40882      9.04603        -0.016901      0.028742     -0.005383
      6.72342     13.46040     -0.08631        -0.016496     -0.007383      0.006496
      6.63329     13.38168      8.98616        -0.020529      0.012625     -0.006837
     15.75812      4.44728     -0.08099         0.003177      0.009499     -0.013690
     15.71704      4.38141      8.94512        -0.000725     -0.003241      0.011752
     15.72512     13.42022     -0.14106         0.001461      0.005991     -0.011720
     15.68365     13.35462      8.88487         0.001463     -0.006536      0.016459
      8.95765      2.15120      4.31808        -0.013644      0.016455     -0.017062
      8.89466      2.12234     13.39019        -0.013427      0.003465     -0.004662
      8.92378     11.12480      4.25871        -0.013367      0.011000     -0.015476
      8.86129     11.09508     13.32989        -0.021849      0.004339     -0.002184
     17.95480      2.15002      4.31555         0.016850     -0.015966     -0.016196
     17.90133      2.08002     13.33759        -0.005251      0.005577      0.003710
     17.92133     11.12259      4.25578         0.024572     -0.017369     -0.016815
     17.86773     11.05293     13.27739         0.003518     -0.000471      0.009039
      8.94522      6.66245      4.37847        -0.028925      0.018740      0.008578
      8.89670      6.56006     13.45181        -0.010621     -0.001983      0.022147
      8.91265     15.63555      4.31874        -0.038135      0.010664      0.001506
      8.86338     15.53257     13.39189        -0.010924     -0.003073      0.020774
     17.95054      6.58829      4.37525        -0.004941      0.010216     -0.021840
     17.90056      6.53358     13.39486        -0.002753      0.008264      0.018539
     17.91712     15.56070      4.31530        -0.005092      0.008412     -0.018466
     17.86735     15.50624     13.33481        -0.006108      0.003441      0.021383
      4.39839      8.91604      2.14773        -0.006954      0.002118      0.004825
      4.34595      8.83477     11.14425        -0.000078     -0.009873      0.009755
      4.36541     17.88859      2.08748        -0.012938     -0.002328      0.003505
      4.31265     17.80691     11.08401         0.000545     -0.018009      0.019162
     13.39639      8.86205      2.09986        -0.004200     -0.016496     -0.004015
     13.35710      8.82834     11.09029         0.001670     -0.021174      0.006124
     13.36248     17.83448      2.04041         0.002854     -0.014359     -0.005786
     13.32367     17.80078     11.03046         0.005619     -0.014925      0.004031
      4.47465      8.93450      6.66977         0.016908     -0.012881      0.003354
      4.43690      8.86178     15.68366        -0.004026      0.012897      0.014204
      4.50817     -0.03949      6.72936         0.011615     -0.010421     -0.000395
      4.47010     -0.11104     15.74382         0.002252      0.011463      0.012722
     13.50366      8.86679      6.60819         0.020580     -0.014449      0.020590
     13.44019      8.82318     15.63202         0.018980     -0.005123      0.007949
     13.46959     17.83960      6.54815         0.025640     -0.017775      0.026441
     13.47343     -0.14962     15.69225         0.017478     -0.007688      0.005614
      4.46410      2.19662      0.00464        -0.004192     -0.001085      0.021628
      4.38292      2.13916      9.03882        -0.019043      0.010730      0.009312
      4.43097     11.16960     -0.05512        -0.008331     -0.005288      0.020752
      4.34955     11.11233      8.97937        -0.016102      0.008580      0.008142
     13.46742      2.14985     -0.04206        -0.008388      0.000030      0.000525
     13.41297      2.10664      8.97188        -0.004028     -0.000619     -0.005707
     13.43423     11.12307     -0.10255        -0.007900     -0.004613      0.005816
     13.37923     11.07974      8.91202        -0.001564     -0.002362     -0.009838
      2.17872     -0.03628      4.46848         0.009372      0.001099      0.010568
      2.13932     -0.09906     13.48301         0.006834      0.007408      0.020582
      2.14559      8.93630      4.40899         0.010900      0.008058      0.010600
      2.10609      8.87370     13.42315         0.008544      0.011440      0.016849
     11.10342     17.84402      4.29574        -0.001710     -0.006483     -0.004297
     11.14121     -0.12372     13.43496        -0.000531      0.002823      0.008578
     11.13792      8.87200      4.35556        -0.016211     -0.011172     -0.003143
     11.10739      8.84966     13.37501         0.003596     -0.005223      0.012746
      6.69304      8.92776      4.37931        -0.002444     -0.003219     -0.007453
      6.63352      8.83323     13.40217        -0.005263     -0.015212     -0.002723
      6.72634     -0.04510      4.43935        -0.004289     -0.008127     -0.015585
      6.60026     17.80596     13.34237        -0.005904     -0.019402     -0.000874
     15.70061      8.86342      4.32785        -0.003869     -0.021041     -0.004388
     15.63798      8.80760     13.34827        -0.010203     -0.014908     -0.011918
     15.66719     17.83611      4.26811        -0.000726     -0.021075     -0.003569
     15.60470     17.78032     13.28852        -0.009895     -0.015281     -0.014636
      0.00127      4.45062      2.19353         0.007598      0.010246     -0.003929
     -0.04900      4.38628     11.22798        -0.006263     -0.003374      0.003516
     -0.03195     13.42324      2.13375         0.006512      0.009883     -0.007863
     -0.08228     13.35885     11.16810        -0.006854     -0.005203      0.002824
      9.00902      4.41908      2.14477         0.001625     -0.000190     -0.031662
      8.95216      4.35384     11.17669         0.012522      0.002033      0.028120
      8.97613     13.39226      2.08489        -0.004455     -0.015025     -0.026541
      8.91851     13.32650     11.11677         0.012370     -0.002370      0.023928
      8.85227      4.34716     15.69822        -0.009091     -0.025042     -0.007278
      8.81888     13.31968     15.63838        -0.008694     -0.025745     -0.010333
     17.90961      4.37337      6.62388        -0.017514     -0.017607     -0.009015
     17.85812      4.31359     15.64075        -0.012172     -0.010941     -0.009904
     17.87620     13.34590      6.56418        -0.015991     -0.017392     -0.011530
     17.82470     13.28622     15.58082        -0.012546     -0.013564     -0.010025
      4.43905      6.62721      8.91662        -0.007245     -0.011371     -0.026706
      4.38588      6.58893     17.94464         0.002186      0.010225     -0.010185
      4.40571     15.59947      8.85673        -0.002801     -0.019843     -0.027158
      4.35272     15.56150     17.88501        -0.004128      0.010016     -0.014292
     13.46911      6.60133      8.88296         0.007152      0.004814     -0.016129
     13.39114      6.54736     17.89445         0.005810     -0.016630     -0.013133
     13.43555     15.57422      8.82289         0.007815      0.000846     -0.013723
     13.35783     15.52005     17.83474         0.010110     -0.021350     -0.013029
      0.16597      0.17930      0.15317         0.003921      0.000584     -0.000571
      0.11351      0.11508      9.16946        -0.007791     -0.002983      0.004431
      0.13271      9.15207      0.09338         0.005236      0.000167     -0.000112
      0.08015      9.08792      9.10958        -0.004694     -0.001708      0.004214
      9.16776      0.14400      0.08679        -0.000116     -0.002172     -0.006528
      9.10908      0.08814      9.12726         0.005521     -0.003833     -0.002849
      9.13414      9.11706      0.02611         0.000429     -0.003120      0.000407
      9.07544      9.06152      9.06804         0.004506     -0.009011     -0.008734
      4.43351      4.44720      4.46204         0.005362      0.002293     -0.005458
      4.39800      4.36662     13.49021        -0.000614      0.005103      0.014339
      4.40049     13.42056      4.40244         0.003044     -0.005861     -0.005186
      4.36467     13.33978     13.43042        -0.000911      0.000438      0.013102
     13.47892      4.37727      4.40749        -0.008223      0.003020      0.000778
     13.40413      4.33973     13.43962        -0.000879      0.002553     -0.002567
     13.44510     13.35147      4.34785        -0.003180     -0.006137     -0.002195
     13.37067     13.31308     13.37944        -0.000576      0.000973     -0.000043
      3.23064      3.22506      8.00132         0.003858     -0.000602      0.003761
      3.18623      3.14928     17.02382         0.000664      0.003319     -0.003761
      3.19734     12.19775      7.94140         0.009765     -0.006956      0.012646
      3.15275     12.12208     16.96440         0.001959      0.000286     -0.007137
     12.23155      3.20065      7.94262        -0.001160      0.009863     -0.013134
     12.18089      3.10422     16.97993         0.013659     -0.013574     -0.007143
     12.19748     12.17365      7.88231         0.000205      0.007335     -0.011618
     12.14668     12.07696     16.92008         0.018195     -0.016893     -0.006596
      5.63226      5.62591      8.06290         0.022998     -0.019568      0.010138
      5.59186      5.61250     17.09250        -0.011951      0.016528      0.008184
      5.59902     14.59821      8.00265         0.020571     -0.026414      0.017240
      5.55873     14.58548     17.03275        -0.009453      0.008540      0.009335
     14.65177      5.61785      8.01485         0.017855     -0.016392     -0.004084
     14.58479      5.56316     17.03529        -0.006773      0.012083      0.008249
     14.61796     14.59047      7.95435         0.016693     -0.014352      0.000965
     14.55109     14.53541     16.97505        -0.008022      0.013834      0.010980
      5.63169      3.32486      0.99090         0.011390      0.009409      0.006985
      5.54598      3.26451     10.05287         0.010524      0.018551      0.010284
      5.59832     12.29750      0.93066         0.015003      0.011225      0.010401
      5.51273     12.23735      9.99324         0.005386      0.013899      0.001847
     14.63784      3.28073      0.93416        -0.009460     -0.008451      0.008279
     14.58201      3.22646      9.96048        -0.011774     -0.017487      0.015683
     14.60480     12.25357      0.87421        -0.011910     -0.011966      0.007461
     14.54918     12.19932      9.90084        -0.014214     -0.019566      0.011160
      3.24017      5.77464      0.75999        -0.001778      0.007797     -0.025208
      3.18377      5.71725      9.78442        -0.014234      0.005359     -0.004972
      3.20645     14.74749      0.70028         0.004676      0.009088     -0.025994
      3.15050     14.68963      9.72470        -0.012403     -0.002225     -0.007425
     12.24441      5.73353      0.71299        -0.003044      0.004734      0.000353
     12.22583      5.67490      9.76215        -0.006491     -0.010016     -0.000682
     12.21147     14.70652      0.65386        -0.005878     -0.003272     -0.004853
     12.19273     14.64771      9.70282        -0.009946     -0.013074     -0.006233
      8.05983      3.30946      3.15434         0.016204      0.001582      0.002905
      8.00224      3.23853     12.16653         0.004221     -0.002045     -0.001428
      8.02592     12.28257      3.09414         0.024077     -0.003670      0.004520
      7.96843     12.21100     12.10632         0.006300      0.000457     -0.004647
     17.07410      3.25895      3.08528         0.002583      0.020650     -0.024149
     17.01473      3.19948     12.11768         0.000320      0.015704     -0.015686
     17.04101     12.23166      3.02555        -0.001350      0.018050     -0.023742
     16.98141     12.17200     12.05787         0.000859      0.020284     -0.021867
      7.93984      5.54703      5.61510        -0.017653     -0.014761      0.029449
      7.95471      5.48203     14.67859         0.007595      0.006509     -0.009818
      7.90620     14.51973      5.55449        -0.026526     -0.014701      0.027384
      7.92153     14.45464     14.61848         0.006038      0.002095     -0.008444
     17.01514      5.50634      5.60007        -0.008938      0.000391      0.010649
     16.96407      5.45554     14.62559         0.005131     -0.003378     -0.000399
     16.98166     14.47902      5.54047        -0.006427     -0.003127      0.009905
     16.93057     14.42811     14.56567         0.005736     -0.003589     -0.002487
      0.89509      5.58780      3.23529        -0.010930      0.013848      0.010253
      0.84824      5.52551     12.26379         0.004552      0.010192      0.011758
      0.86159     14.56053      3.17541        -0.007380      0.009253      0.010420
      0.81476     14.49807     12.20393         0.008135      0.006129      0.011229
      9.90841      5.54313      3.20014         0.002065      0.002251      0.007086
      9.85119      5.49441     12.20409         0.031384      0.007729      0.008796
      9.87553     14.51525      3.14051         0.000896      0.001915      0.011355
      9.81768     14.46729     12.14383         0.031008      0.004236      0.008802
      0.78711      3.23686      5.76140        -0.009424     -0.010384     -0.002752
      0.73330      3.16909     14.78482        -0.015186     -0.006627     -0.005569
      0.75374     12.20933      5.70180        -0.007931     -0.013080     -0.002519
      0.69995     12.14169     14.72499        -0.015255     -0.008712     -0.007348
      9.85540      3.21862      5.65785         0.039130     -0.006787     -0.001904
      9.73975      3.13875     14.73482        -0.008609      0.006303      0.007064
      9.82210     12.19111      5.59867         0.026502     -0.000503      0.001504
      9.70618     12.11122     14.67461        -0.007875      0.009723      0.010075
      3.27426      7.90445      3.29773        -0.019527     -0.009333      0.008793
      3.21272      7.83735     12.29722        -0.005184      0.000727      0.001805
      3.24041     16.87694      3.23736        -0.016111     -0.007283      0.005029
      3.17922     16.81014     12.23742        -0.005969     -0.007601      0.002418
     12.26591      7.84482      3.24316        -0.015296     -0.006256      0.017908
     12.20926      7.83014     12.23386        -0.011459      0.013201      0.009050
     12.23195     16.81770      3.18317        -0.010751     -0.015104      0.017106
     12.17599     16.80329     12.17331        -0.015063      0.005830      0.014621
      5.76518      8.06127      5.60819         0.019932      0.002504     -0.021454
      5.68352      7.95853     14.60989         0.029378      0.004301     -0.027472
      5.73169     17.03367      5.54818         0.024985     -0.005236     -0.025468
      5.65047     16.93143     14.55032         0.027386      0.002143     -0.024699
     14.75613      7.97726      5.53196         0.000742      0.021248     -0.006167
     14.68132      7.92443     14.54651         0.001206      0.011552     -0.007661
     14.72270     16.95075      5.47246         0.002583      0.012707     -0.004155
     14.64785     16.89767     14.48683         0.001132      0.006673     -0.008804
      3.27915      0.94462      5.67368        -0.001542      0.005643      0.006088
      3.24567      0.88227     14.68252        -0.000282      0.001872     -0.004845
      3.24592      9.91758      5.61379        -0.002312      0.009521      0.007871
      3.21260      9.85524     14.62236        -0.001212      0.000476     -0.007112
     12.25793      0.86147      5.64779        -0.007334      0.026480     -0.010846
     12.23794      0.84651     14.64512        -0.006225      0.003971     -0.009121
     12.22460      9.83496      5.58844        -0.008488      0.017964     -0.015030
     12.20461      9.81964     14.58511        -0.005116      0.006265     -0.007420
      5.73127      0.82465      3.25283         0.002787      0.016898      0.009156
      5.69008      0.72008     12.24941        -0.012143     -0.011486     -0.013119
      5.69764      9.79787      3.19332         0.003484      0.013687      0.008013
      5.65675      9.69330     12.18957        -0.015303     -0.012465     -0.015649
     14.73274      0.76146      3.20321        -0.002790      0.000730     -0.010507
     14.68748      0.71284     12.21182        -0.014240     -0.005972     -0.009609
     14.69943      9.73478      3.14321        -0.003099     -0.002436     -0.006919
     14.65408      9.68588     12.15216        -0.014257     -0.004431     -0.010246
      7.68898      7.74771      3.50372         0.013710     -0.025340     -0.000727
      7.64003      7.64232     12.55401         0.005612     -0.002875      0.010669
      7.65546     16.72062      3.44376         0.018841     -0.032582      0.005827
      7.60650     16.61473     12.49426         0.008718     -0.005251      0.011922
     16.70538      7.67790      3.47036        -0.006132      0.013759      0.000639
     16.64769      7.62072     12.49757        -0.002027     -0.004762     -0.005085
     16.67209     16.65085      3.41068        -0.004295      0.007855     -0.000716
     16.61449     16.59350     12.43763        -0.005256     -0.005664     -0.002639
      1.17485      1.17481      3.37579        -0.010053     -0.006995      0.001856
      1.11912      1.10825     12.39649        -0.001998     -0.011772      0.003866
      1.14139     10.14708      3.31613        -0.007635     -0.007439      0.003890
      1.08567     10.08094     12.33663         0.002575     -0.013565      0.002919
     10.15965      1.10090      3.29397        -0.006497      0.005270      0.008087
     10.11773      1.08280     12.34610         0.004089     -0.011402      0.003672
     10.12501     10.07407      3.23464         0.006401     -0.005087      0.006954
     10.08370     10.05535     12.28618         0.004754     -0.010013     -0.004085
      1.08337      7.79601      5.49679        -0.005431     -0.004943      0.018831
      1.03563      7.74055     14.51452         0.006668      0.002808     -0.000700
      1.05031     16.76819      5.43711        -0.007181     -0.007224      0.014880
      1.00241     16.71301     14.45483         0.003430     -0.001079     -0.001189
     10.03915      7.76244      5.47340         0.003397     -0.007519      0.025851
     10.04090      7.70158     14.46113         0.014844      0.007649     -0.011415
     10.00715     16.73510      5.41432        -0.013157     -0.019890      0.028373
     10.00806     16.67399     14.40103         0.012692      0.004477     -0.011960
      7.69722      1.16686      5.30740         0.017984      0.032780     -0.009170
      7.60901      1.09983     14.31429         0.004659      0.008508     -0.018025
      7.66360     10.14029      5.24779         0.016037      0.027228     -0.013390
      7.57583     10.07255     14.25440        -0.000299      0.007082     -0.019520
     16.68107      1.12108      5.24533         0.005915      0.009393      0.003501
     16.62396      1.05818     14.27027        -0.007901      0.000144      0.003383
     16.64764     10.09419      5.18547         0.000585      0.001660      0.002637
     16.59043     10.03116     14.21033        -0.007192     -0.001365      0.002424
      3.62345      7.56841      7.64807         0.014592      0.007675     -0.007484
      3.55278      7.55737     16.71131         0.007108     -0.000332     -0.000065
      3.59019     16.54040      7.58808         0.011618     -0.002504     -0.004144
      3.51939     16.52999     16.65148         0.007245     -0.006396      0.005098
     12.63145      7.55973      7.64763        -0.022720      0.004485     -0.014263
     12.55949      7.51696     16.66089         0.001014      0.010874     -0.007003
     12.59764     16.53279      7.58793        -0.018436      0.000278     -0.008400
     12.52613     16.48915     16.60116         0.000447      0.013352     -0.012231
      3.35323      1.15050      1.17397         0.010414     -0.010615      0.002351
      3.28021      1.05757     10.17583         0.004304     -0.009956     -0.000480
      3.32031     10.12288      1.11392         0.005984     -0.007418      0.003566
      3.24661     10.03020     10.11567         0.015202     -0.004112     -0.003957
     12.35536      1.10114      1.11936         0.003579      0.000818     -0.006386
     12.28633      1.04211     10.11058         0.004976      0.000178     -0.006162
     12.32214     10.07387      1.05905         0.002531     -0.000497     -0.001974
     12.25223     10.01413     10.05035         0.007687      0.003545     -0.009064
      5.49245      1.09510      7.89760         0.014085      0.012542      0.012549
      5.46226      1.03240     16.90432         0.009489      0.008298      0.003864
      5.45918     10.06800      7.83809         0.005181      0.022232      0.021291
      5.42841     10.00501     16.84456         0.014052      0.008396      0.002452
     14.50248      1.08565      7.79531         0.003548      0.022079      0.025019
     14.46518      0.99792     16.84554         0.008703      0.003839      0.004598
     14.47003     10.05868      7.73530        -0.007800      0.020883      0.025009
     14.43231      9.97002     16.78611         0.003955      0.006292      0.004854
      5.36730      7.69239      1.09062         0.004567     -0.017608     -0.015113
      5.33112      7.61654     10.08296         0.002095     -0.006420     -0.007827
      5.33451     16.66484      1.03049         0.000768     -0.016945     -0.012746
      5.29787     16.58856     10.02327         0.004884     -0.018584     -0.012335
     14.37652      7.64367      1.03944        -0.010230      0.007566      0.008519
     14.34763      7.60574     10.04564        -0.005543     -0.007669      0.009241
     14.34273     16.61670      0.97989        -0.003841      0.000016      0.000525
     14.31403     16.57796      9.98634        -0.005302     -0.008899      0.005048
      7.74309      3.47331      7.73554        -0.048709     -0.037113      0.033210
      7.68320      3.47606     16.71525         0.012353      0.011375     -0.009888
      7.70908     12.44528      7.67633        -0.039794     -0.017622      0.022752
      7.64987     12.44896     16.65559         0.009104      0.009480     -0.006507
     16.74627      3.49536      7.63913        -0.005684      0.008017      0.011132
     16.68922      3.44404     16.65727        -0.008676      0.001416      0.009695
     16.71293     12.46813      7.57937        -0.003634      0.004233      0.012302
     16.65594     12.41661     16.59755        -0.006654     -0.000391      0.007421
      1.16163      3.46982      1.23237         0.000455      0.011485     -0.011176
      1.10721      3.40439     10.26256        -0.009958     -0.003741     -0.002305
      1.12818     12.44246      1.17241         0.003807      0.011041     -0.012336
      1.07404     12.37708     10.20282        -0.005319     -0.005669     -0.006040
     10.15960      3.42942      1.18575         0.007760      0.010411     -0.001680
     10.09918      3.36885     10.19950        -0.000483      0.014816      0.003657
     10.12651     12.40272      1.12571         0.006781      0.002119     -0.000006
     10.06535     12.34099     10.13947        -0.005210      0.020780      0.004371
      7.91823      5.41122      1.14949         0.009540      0.021412      0.018704
      7.86896      5.33918     10.15767        -0.003994     -0.008775     -0.004241
      7.88490     14.38410      1.09023         0.011145      0.021818      0.017275
      7.83552     14.31188     10.09748        -0.007526     -0.015627     -0.004563
     16.92102      5.37334      1.08917         0.008545     -0.002211      0.012342
     16.87372      5.30780     10.11913        -0.000178      0.011109      0.002519
     16.88758     14.34623      1.02958         0.008771     -0.005941      0.011873
     16.84046     14.28059     10.05956        -0.002289      0.006857     -0.001885
      1.06739      5.34494      7.70771        -0.006525      0.002812      0.006417
      1.02451      5.27907     16.72259        -0.003391      0.000903     -0.003059
      1.03424     14.31744      7.64778        -0.006138     -0.001564      0.006960
      0.99099     14.25169     16.66282        -0.005197      0.001380     -0.006632
     10.06250      5.36619      7.71738         0.010345      0.025754     -0.017619
     10.02497      5.24687     16.68007         0.003071     -0.009343     -0.006036
     10.02815     14.34011      7.65609         0.021329      0.017025      0.001915
      9.99157     14.21978     16.61979         0.006094     -0.012884     -0.003215
      8.90084      4.41225      6.67563         0.014644      0.048705     -0.044566
      8.86670     13.38638      6.61545         0.008444     -0.003177     -0.029010
 -----------------------------------------------------------------------------------
    total drift:                                0.068652     -0.014960      0.084967


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.11799643 eV

  energy  without entropy=    -2609.04889907  energy(sigma->0) =    -2609.08344775
 
 d Force = 0.2578378E-02[ 0.812E-03, 0.434E-02]  d Energy = 0.1702040E-02 0.876E-03
 d Force = 0.7827086E+01[ 0.787E+01, 0.779E+01]  d Ewald  = 0.1958720E+02-0.118E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0708: real time    1.1441


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4279: real time    0.5153
    FEWALD:  cpu time    0.0300: real time    0.0309
    GENKIN:  cpu time    0.1130: real time    0.1136
    ORTHCH:  cpu time  125.6659: real time  129.5519
    CHARGE:  cpu time   15.1847: real time   15.1969
     LOOP+:  cpu time13307.0520: real time13611.0619


--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0378: real time    1.0453
    SETDIJ:  cpu time    0.0660: real time    0.0670
    TRIAL :  cpu time  491.4133: real time  502.6569
    CORREC:  cpu time  115.1765: real time  120.7917
    CHARGE:  cpu time   15.1357: real time   15.1755
    --------------------------------------------
      LOOP:  cpu time  623.5602: real time  640.4739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4006052E+00  (-0.2123912E+00)
 number of electron    2882.0000096 magnetization     318.0000053
 augmentation part      857.9576495 magnetization     201.5142819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123244.02996852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.28133299
  PAW double counting   =    309790.04854295  -316198.38412136
  entropy T*S    EENTRO =        -0.06554874
  eigenvalues    EBANDS =    -40484.51156761
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.71731445 eV

  energy without entropy =    -2608.65176571  energy(sigma->0) =    -2608.68454008


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0288: real time    1.0354
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  492.1262: real time  501.6351
    CORREC:  cpu time  115.2415: real time  120.8059
    CHARGE:  cpu time   15.1577: real time   15.1686
    --------------------------------------------
      LOOP:  cpu time  623.6352: real time  638.7578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2150241E+00  (-0.7278086E-01)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9607226 magnetization     201.5148875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123237.79259929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16466432
  PAW double counting   =    309772.81686490  -316180.72306900
  entropy T*S    EENTRO =        -0.06815437
  eigenvalues    EBANDS =    -40491.28021519
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.93233854 eV

  energy without entropy =    -2608.86418417  energy(sigma->0) =    -2608.89826136


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0264
    SETDIJ:  cpu time    0.0660: real time    0.0669
    TRIAL :  cpu time  491.8232: real time  501.6493
    CORREC:  cpu time  115.2295: real time  120.8555
    CHARGE:  cpu time   15.0747: real time   15.1030
    --------------------------------------------
      LOOP:  cpu time  623.2293: real time  638.7521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7275298E-01  (-0.6166024E-01)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9719521 magnetization     201.5156276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123236.15776887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.15627273
  PAW double counting   =    309770.88342052  -316178.90979085
  entropy T*S    EENTRO =        -0.07029232
  eigenvalues    EBANDS =    -40492.85663514
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.00509152 eV

  energy without entropy =    -2608.93479920  energy(sigma->0) =    -2608.96994536


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0267
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  490.9864: real time  501.2875
    CORREC:  cpu time  115.0125: real time  120.6270
    CHARGE:  cpu time   15.0387: real time   15.0979
    --------------------------------------------
      LOOP:  cpu time  622.1564: real time  638.1748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6167241E-01  (-0.2617305E-01)
 number of electron    2882.0000095 magnetization     318.0000053
 augmentation part      857.9753890 magnetization     201.5156122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123236.70832944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.20125407
  PAW double counting   =    309774.41890618  -316182.81233581
  entropy T*S    EENTRO =        -0.06843455
  eigenvalues    EBANDS =    -40492.04353107
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.06676393 eV

  energy without entropy =    -2608.99832938  energy(sigma->0) =    -2609.03254666


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0258
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  491.1093: real time  502.5745
    CORREC:  cpu time  115.2405: real time  120.8348
    CHARGE:  cpu time   15.1807: real time   15.2012
    --------------------------------------------
      LOOP:  cpu time  622.6273: real time  639.7465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2601469E-01  (-0.1106166E-01)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9741533 magnetization     201.5148205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123237.93088320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.23270742
  PAW double counting   =    309777.09000255  -316185.55068969
  entropy T*S    EENTRO =        -0.06843384
  eigenvalues    EBANDS =    -40490.81304559
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09277862 eV

  energy without entropy =    -2609.02434478  energy(sigma->0) =    -2609.05856170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0289
    SETDIJ:  cpu time    0.0660: real time    0.0658
    TRIAL :  cpu time  521.1068: real time  533.5201
    CORREC:  cpu time  115.0495: real time  120.7311
    CHARGE:  cpu time   15.2157: real time   15.2255
    --------------------------------------------
      LOOP:  cpu time  652.4778: real time  670.6261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094387E-01  (-0.8328122E-02)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9712760 magnetization     201.5134087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123238.43337582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.23923463
  PAW double counting   =    309778.12736942  -316186.52339138
  entropy T*S    EENTRO =        -0.06944538
  eigenvalues    EBANDS =    -40490.39268995
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10372249 eV

  energy without entropy =    -2609.03427711  energy(sigma->0) =    -2609.06899980


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0218: real time    1.0303
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  571.3111: real time  584.7945
    CORREC:  cpu time  138.0750: real time  143.9323
    CHARGE:  cpu time   24.8352: real time   24.8377
    --------------------------------------------
      LOOP:  cpu time  735.3132: real time  754.7094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8339075E-02  (-0.3275655E-02)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9695464 magnetization     201.5124324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123238.61431685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.23484016
  PAW double counting   =    309778.45032516  -316186.73733965
  entropy T*S    EENTRO =        -0.06901810
  eigenvalues    EBANDS =    -40490.32368946
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11206157 eV

  energy without entropy =    -2609.04304347  energy(sigma->0) =    -2609.07755252


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time    1.4648: real time    1.4739
    SETDIJ:  cpu time    0.1260: real time    0.1274
    TRIAL :  cpu time  611.1431: real time  640.2834
    CORREC:  cpu time  121.5875: real time  123.2582
    CHARGE:  cpu time   15.1147: real time   15.1472
    --------------------------------------------
      LOOP:  cpu time  749.4631: real time  780.3545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3269224E-02  (-0.2509720E-02)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9688600 magnetization     201.5117491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123238.64149483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.22421590
  PAW double counting   =    309777.68586014  -316185.90907132
  entropy T*S    EENTRO =        -0.06876036
  eigenvalues    EBANDS =    -40490.35338703
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11533079 eV

  energy without entropy =    -2609.04657043  energy(sigma->0) =    -2609.08095061


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0288: real time    1.0373
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  579.8199: real time  587.8864
    CORREC:  cpu time  110.6102: real time  120.6607
    CHARGE:  cpu time   15.1147: real time   15.1834
    --------------------------------------------
      LOOP:  cpu time  706.6486: real time  724.8835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2506779E-02  (-0.1193899E-02)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9697304 magnetization     201.5115447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123238.67371822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.21513670
  PAW double counting   =    309777.04536708  -316185.24288380
  entropy T*S    EENTRO =        -0.06931087
  eigenvalues    EBANDS =    -40490.34054342
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11783757 eV

  energy without entropy =    -2609.04852670  energy(sigma->0) =    -2609.08318213


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0271
    SETDIJ:  cpu time    0.0660: real time    0.0669
    TRIAL :  cpu time  489.7136: real time  501.7767
    CORREC:  cpu time  114.9835: real time  120.6166
    CHARGE:  cpu time   15.0937: real time   15.1462
    --------------------------------------------
      LOOP:  cpu time  620.8866: real time  638.6779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194211E-02  (-0.8149371E-03)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9707861 magnetization     201.5116512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123238.63625352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.21380012
  PAW double counting   =    309776.95054323  -316185.17522320
  entropy T*S    EENTRO =        -0.06925883
  eigenvalues    EBANDS =    -40490.35015199
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11903178 eV

  energy without entropy =    -2609.04977295  energy(sigma->0) =    -2609.08440237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0228: real time    1.0291
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  493.0890: real time  502.0941
    CORREC:  cpu time  115.2195: real time  120.7879
    CHARGE:  cpu time   15.1037: real time   15.1345
    --------------------------------------------
      LOOP:  cpu time  624.5011: real time  639.1516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8143374E-03  (-0.7060861E-03)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9717720 magnetization     201.5117989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123238.65918112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.21579596
  PAW double counting   =    309776.73624010  -316184.98635543
  entropy T*S    EENTRO =        -0.06904212
  eigenvalues    EBANDS =    -40490.30465125
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11984612 eV

  energy without entropy =    -2609.05080400  energy(sigma->0) =    -2609.08532506


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0254
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  595.3925: real time  644.6695
    CORREC:  cpu time  114.9485: real time  120.5424
    CHARGE:  cpu time   15.1657: real time   15.1772
    --------------------------------------------
      LOOP:  cpu time  726.6085: real time  781.5306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7060978E-03  (-0.3005495E-03)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9718612 magnetization     201.5118248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123238.61359445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.21910992
  PAW double counting   =    309776.35015863  -316184.61780237
  entropy T*S    EENTRO =        -0.06914566
  eigenvalues    EBANDS =    -40490.33694628
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12055222 eV

  energy without entropy =    -2609.05140656  energy(sigma->0) =    -2609.08597939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0378: real time    1.0466
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  489.3216: real time  501.4995
    CORREC:  cpu time  110.6552: real time  120.6215
    CHARGE:  cpu time   15.0927: real time   15.1355
    --------------------------------------------
      LOOP:  cpu time  616.1883: real time  638.4150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3006496E-03  (-0.1843439E-03)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9717568 magnetization     201.5118086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123238.52977133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.21983839
  PAW double counting   =    309776.08288088  -316184.34932612
  entropy T*S    EENTRO =        -0.06927967
  eigenvalues    EBANDS =    -40490.42289348
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12085287 eV

  energy without entropy =    -2609.05157319  energy(sigma->0) =    -2609.08621303


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0428: real time    1.0505
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  491.5613: real time  501.9961
    CORREC:  cpu time  114.9515: real time  120.5643
    CHARGE:  cpu time   15.0657: real time   15.0900
    --------------------------------------------
      LOOP:  cpu time  622.6993: real time  638.8203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1842110E-03  (-0.1344042E-03)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9715338 magnetization     201.5118202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123238.47008978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.21973655
  PAW double counting   =    309775.94862279  -316184.21168143
  entropy T*S    EENTRO =        -0.06910203
  eigenvalues    EBANDS =    -40490.48590998
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12103708 eV

  energy without entropy =    -2609.05193504  energy(sigma->0) =    -2609.08648606


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time    1.0548: real time    1.0634
    SETDIJ:  cpu time    0.0700: real time    0.0707
    TRIAL :  cpu time  489.7455: real time  501.7037
    CORREC:  cpu time  119.4278: real time  120.7101
    CHARGE:  cpu time   15.0987: real time   15.1088
    --------------------------------------------
      LOOP:  cpu time  625.4009: real time  638.7018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1344942E-03  (-0.5902090E-04)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9714539 magnetization     201.5117901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123238.50467444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.21938206
  PAW double counting   =    309775.93480435  -316184.19339735
  entropy T*S    EENTRO =        -0.06918731
  eigenvalues    EBANDS =    -40490.45574861
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12117157 eV

  energy without entropy =    -2609.05198426  energy(sigma->0) =    -2609.08657791


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0259
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  490.1795: real time  502.1764
    CORREC:  cpu time  114.8155: real time  120.5175
    EDDIAG:  cpu time   90.9332: real time   92.2387
    CHARGE:  cpu time   15.2107: real time   15.2281
    --------------------------------------------
      LOOP:  cpu time  712.2267: real time  731.3026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5898683E-04  (-0.3261206E-04)
 number of electron    2882.0000095 magnetization     318.0000054
 augmentation part      857.9713777 magnetization     201.5117889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.02422321
  Ewald energy   TEWEN  =   -170732.76691033
  -Hartree energ DENC   =   -123238.53427930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.21883278
  PAW double counting   =    309776.08696893  -316184.34853476
  entropy T*S    EENTRO =        -0.06919341
  eigenvalues    EBANDS =    -40490.42259535
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12123056 eV

  energy without entropy =    -2609.05203715  energy(sigma->0) =    -2609.08663385


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.7265


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6803       2 -43.6544       3 -43.6794       4 -43.6530       5 -43.6872
       6 -43.7361       7 -43.6892       8 -43.7307       9 -45.9991      10 -46.0326
      11 -45.9973      12 -46.0334      13 -45.9346      14 -45.9208      15 -45.9358
      16 -45.9208      17 -46.0731      18 -45.8482      19 -46.0694      20 -45.8468
      21 -45.8483      22 -45.8245      23 -45.8452      24 -45.8232      25 -45.9040
      26 -45.8580      27 -45.9047      28 -45.8589      29 -46.0467      30 -45.8631
      31 -46.0416      32 -45.8640      33 -45.8959      34 -45.6679      35 -45.8938
      36 -45.6677      37 -45.6640      38 -45.6298      39 -45.6624      40 -45.6303
      41 -45.5664      42 -45.5303      43 -45.5660      44 -45.5303      45 -45.7082
      46 -45.5582      47 -45.7072      48 -45.5580      49 -45.6158      50 -45.6181
      51 -45.6163      52 -45.6181      53 -45.6682      54 -45.6392      55 -45.6639
      56 -45.6379      57 -45.6800      58 -45.6083      59 -45.6783      60 -45.6060
      61 -45.5638      62 -45.5874      63 -45.5657      64 -45.5857      65 -82.4142
      66 -82.3929      67 -82.4139      68 -82.3917      69 -82.4230      70 -82.4798
      71 -82.4221      72 -82.4640      73 -82.3895      74 -82.4781      75 -82.3899
      76 -82.4753      77 -82.3494      78 -82.3513      79 -82.3489      80 -82.3488
      81 -82.4733      82 -82.3951      83 -82.4667      84 -82.3927      85 -82.3658
      86 -82.3488      87 -82.3648      88 -82.3474      89 -82.3912      90 -82.4004
      91 -82.3984      92 -82.4014      93 -82.3744      94 -82.3598      95 -82.3747
      96 -82.3609      97 -82.3859      98 -82.3531      99 -82.3874     100 -82.3562
     101 -82.3027     102 -82.3273     103 -82.3083     104 -82.3345     105 -82.3877
     106 -82.3552     107 -82.3903     108 -82.3559     109 -82.3192     110 -82.3476
     111 -82.3245     112 -82.3501     113 -82.3726     114 -82.3030     115 -82.3723
     116 -82.2988     117 -82.3565     118 -82.3156     119 -82.3536     120 -82.3028
     121 -82.3657     122 -82.3494     123 -82.3651     124 -82.3473     125 -82.2454
     126 -82.3560     127 -82.2346     128 -82.3510     129 -76.4628     130 -76.3749
     131 -76.4652     132 -76.3753     133 -76.3492     134 -76.3393     135 -76.3495
     136 -76.3414     137 -76.4227     138 -76.4091     139 -76.4222     140 -76.4087
     141 -76.5067     142 -76.5125     143 -76.5058     144 -76.5108     145 -76.3804
     146 -76.3803     147 -76.3559     148 -76.3480     149 -76.3552     150 -76.3481
     151 -76.4404     152 -76.3838     153 -76.4413     154 -76.3844     155 -76.3879
     156 -76.3557     157 -76.3883     158 -76.3565     159 -71.2427     160 -71.2552
     161 -71.2415     162 -71.2545     163 -71.2866     164 -71.4263     165 -71.2864
     166 -71.4246     167 -71.2864     168 -71.1953     169 -71.2865     170 -71.1948
     171 -71.2605     172 -71.1964     173 -71.2608     174 -71.1966     175 -72.3794
     176 -72.3822     177 -72.3784     178 -72.3822     179 -72.4590     180 -72.3780
     181 -72.4509     182 -72.3769     183 -72.4448     184 -72.3230     185 -72.4451
     186 -72.3227     187 -72.3052     188 -72.2853     189 -72.3046     190 -72.2857
     191 -72.3697     192 -72.4335     193 -72.3703     194 -72.4323     195 -72.3447
     196 -72.3479     197 -72.3432     198 -72.3421     199 -72.3593     200 -72.3575
     201 -72.3599     202 -72.3580     203 -72.3568     204 -72.4583     205 -72.3572
     206 -72.4550     207 -72.4217     208 -72.3070     209 -72.4188     210 -72.3055
     211 -72.2783     212 -72.2530     213 -72.2777     214 -72.2529     215 -73.0327
     216 -72.2854     217 -73.0344     218 -72.2860     219 -72.2721     220 -72.2522
     221 -72.2720     222 -72.2524     223 -72.2783     224 -72.2616     225 -72.2788
     226 -72.2620     227 -72.3885     228 -72.3224     229 -72.3896     230 -72.3221
     231 -72.3188     232 -72.2984     233 -72.3180     234 -72.2975     235 -73.0781
     236 -72.3392     237 -73.0736     238 -72.3379     239 -72.3793     240 -72.3424
     241 -72.3789     242 -72.3436     243 -72.3333     244 -72.3476     245 -72.3371
     246 -72.3520     247 -72.4000     248 -72.3052     249 -72.4040     250 -72.3051
     251 -72.3065     252 -72.2846     253 -72.3085     254 -72.2867     255 -72.4069
     256 -72.3618     257 -72.4068     258 -72.3611     259 -72.4057     260 -72.3691
     261 -72.4010     262 -72.3659     263 -72.3713     264 -72.3259     265 -72.3689
     266 -72.3250     267 -72.3123     268 -72.2981     269 -72.3100     270 -72.2940
     271 -72.4240     272 -72.3361     273 -72.4256     274 -72.3376     275 -72.2921
     276 -72.2759     277 -72.2930     278 -72.2775     279 -72.3928     280 -72.3742
     281 -72.3922     282 -72.3729     283 -72.4831     284 -72.4214     285 -72.4782
     286 -72.4192     287 -72.3478     288 -72.3234     289 -72.3471     290 -72.3243
     291 -72.4180     292 -72.3600     293 -72.4226     294 -72.3625     295 -72.4647
     296 -72.3332     297 -72.4609     298 -72.3317     299 -72.3012     300 -72.2807
     301 -72.3001     302 -72.2788     303 -72.4086     304 -72.3276     305 -72.4106
     306 -72.3282     307 -72.3686     308 -72.3204     309 -72.3704     310 -72.3224
     311 -72.3986     312 -72.3985     313 -72.3984     314 -72.3970     315 -72.3742
     316 -72.4024     317 -72.3708     318 -72.3954     319 -72.4149     320 -72.3487
     321 -72.4130     322 -72.3484     323 -72.3587     324 -72.3345     325 -72.3529
     326 -72.3323     327 -72.3017     328 -72.3142     329 -72.3032     330 -72.3159
     331 -72.2483     332 -72.2765     333 -72.2510     334 -72.2789     335 -73.0859
     336 -72.3145     337 -73.0800     338 -72.3136     339 -72.2845     340 -72.2749
     341 -72.2826     342 -72.2747     343 -72.3952     344 -72.3893     345 -72.3939
     346 -72.3886     347 -72.4278     348 -72.5411     349 -72.4266     350 -72.5363
     351 -72.2945     352 -72.4141     353 -72.2970     354 -72.4130     355 -72.2393
     356 -72.2393     357 -72.2395     358 -72.2386     359 -72.2923     360 -72.2902
     361 -72.2927     362 -72.2909     363 -73.0586     364 -72.3054     365 -73.0550
     366 -72.3052     367 -79.0379     368 -79.0362
 
 
 
 E-fermi :   2.8588     XC(G=0):  -8.9807     alpha+bet : -9.3188


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0425      1.00000
      2     -55.0405      1.00000
      3     -54.2079      1.00000
      4     -54.1927      1.00000
      5     -54.1919      1.00000
      6     -54.1903      1.00000
      7     -54.1803      1.00000
      8     -54.1738      1.00000
      9     -54.1602      1.00000
     10     -54.1595      1.00000
     11     -54.1565      1.00000
     12     -54.1537      1.00000
     13     -54.1534      1.00000
     14     -54.1526      1.00000
     15     -54.1484      1.00000
     16     -54.1481      1.00000
     17     -54.1415      1.00000
     18     -54.1366      1.00000
     19     -54.1340      1.00000
     20     -54.1338      1.00000
     21     -54.1329      1.00000
     22     -54.1314      1.00000
     23     -54.1305      1.00000
     24     -54.1300      1.00000
     25     -54.1293      1.00000
     26     -54.1263      1.00000
     27     -54.1221      1.00000
     28     -54.1208      1.00000
     29     -54.1197      1.00000
     30     -54.1188      1.00000
     31     -54.1184      1.00000
     32     -54.1170      1.00000
     33     -54.1149      1.00000
     34     -54.1140      1.00000
     35     -54.1118      1.00000
     36     -54.1109      1.00000
     37     -54.1107      1.00000
     38     -54.1104      1.00000
     39     -54.1102      1.00000
     40     -54.1095      1.00000
     41     -54.1089      1.00000
     42     -54.1086      1.00000
     43     -54.1065      1.00000
     44     -54.1055      1.00000
     45     -54.1013      1.00000
     46     -54.1009      1.00000
     47     -54.0970      1.00000
     48     -54.0956      1.00000
     49     -54.0955      1.00000
     50     -54.0952      1.00000
     51     -54.0945      1.00000
     52     -54.0940      1.00000
     53     -54.0932      1.00000
     54     -54.0929      1.00000
     55     -54.0928      1.00000
     56     -54.0918      1.00000
     57     -54.0915      1.00000
     58     -54.0910      1.00000
     59     -54.0893      1.00000
     60     -54.0883      1.00000
     61     -54.0878      1.00000
     62     -54.0865      1.00000
     63     -54.0863      1.00000
     64     -54.0852      1.00000
     65     -54.0842      1.00000
     66     -54.0836      1.00000
     67     -54.0829      1.00000
     68     -54.0815      1.00000
     69     -54.0810      1.00000
     70     -54.0809      1.00000
     71     -54.0804      1.00000
     72     -54.0801      1.00000
     73     -54.0797      1.00000
     74     -54.0777      1.00000
     75     -54.0771      1.00000
     76     -54.0769      1.00000
     77     -54.0768      1.00000
     78     -54.0763      1.00000
     79     -54.0761      1.00000
     80     -54.0759      1.00000
     81     -54.0749      1.00000
     82     -54.0749      1.00000
     83     -54.0747      1.00000
     84     -54.0739      1.00000
     85     -54.0727      1.00000
     86     -54.0720      1.00000
     87     -54.0718      1.00000
     88     -54.0710      1.00000
     89     -54.0688      1.00000
     90     -54.0687      1.00000
     91     -54.0685      1.00000
     92     -54.0683      1.00000
     93     -54.0661      1.00000
     94     -54.0630      1.00000
     95     -54.0607      1.00000
     96     -54.0606      1.00000
     97     -54.0605      1.00000
     98     -54.0605      1.00000
     99     -54.0604      1.00000
    100     -54.0600      1.00000
    101     -54.0599      1.00000
    102     -54.0579      1.00000
    103     -54.0556      1.00000
    104     -54.0540      1.00000
    105     -54.0537      1.00000
    106     -54.0528      1.00000
    107     -54.0518      1.00000
    108     -54.0513      1.00000
    109     -54.0509      1.00000
    110     -54.0507      1.00000
    111     -54.0500      1.00000
    112     -54.0485      1.00000
    113     -54.0484      1.00000
    114     -54.0481      1.00000
    115     -54.0479      1.00000
    116     -54.0473      1.00000
    117     -54.0471      1.00000
    118     -54.0468      1.00000
    119     -54.0464      1.00000
    120     -54.0460      1.00000
    121     -54.0455      1.00000
    122     -54.0453      1.00000
    123     -54.0451      1.00000
    124     -54.0447      1.00000
    125     -54.0447      1.00000
    126     -54.0439      1.00000
    127     -54.0433      1.00000
    128     -54.0429      1.00000
    129     -54.0429      1.00000
    130     -54.0407      1.00000
    131     -54.0400      1.00000
    132     -54.0385      1.00000
    133     -54.0383      1.00000
    134     -54.0376      1.00000
    135     -54.0375      1.00000
    136     -54.0328      1.00000
    137     -54.0327      1.00000
    138     -54.0324      1.00000
    139     -54.0314      1.00000
    140     -54.0292      1.00000
    141     -54.0286      1.00000
    142     -54.0283      1.00000
    143     -54.0267      1.00000
    144     -54.0253      1.00000
    145     -54.0252      1.00000
    146     -54.0247      1.00000
    147     -54.0243      1.00000
    148     -54.0237      1.00000
    149     -54.0229      1.00000
    150     -54.0225      1.00000
    151     -54.0202      1.00000
    152     -54.0197      1.00000
    153     -54.0197      1.00000
    154     -54.0166      1.00000
    155     -54.0163      1.00000
    156     -54.0136      1.00000
    157     -54.0097      1.00000
    158     -54.0071      1.00000
    159     -54.0066      1.00000
    160     -54.0066      1.00000
    161     -54.0061      1.00000
    162     -54.0060      1.00000
    163     -54.0053      1.00000
    164     -54.0015      1.00000
    165     -54.0012      1.00000
    166     -54.0004      1.00000
    167     -53.9987      1.00000
    168     -53.9974      1.00000
    169     -53.9925      1.00000
    170     -53.9877      1.00000
    171     -53.9873      1.00000
    172     -53.9870      1.00000
    173     -53.9867      1.00000
    174     -53.9861      1.00000
    175     -53.9861      1.00000
    176     -53.9844      1.00000
    177     -53.9833      1.00000
    178     -53.9830      1.00000
    179     -53.9823      1.00000
    180     -53.9798      1.00000
    181     -53.9795      1.00000
    182     -53.9752      1.00000
    183     -53.9688      1.00000
    184     -53.9683      1.00000
    185     -53.9665      1.00000
    186     -53.9665      1.00000
    187     -53.9628      1.00000
    188     -53.9626      1.00000
    189     -53.9624      1.00000
    190     -53.9532      1.00000
    191     -53.9294      1.00000
    192     -53.9185      1.00000
    193     -53.8422      1.00000
    194     -53.8322      1.00000
    195     -38.6768      1.00000
    196     -38.6720      1.00000
    197     -38.6715      1.00000
    198     -38.6666      1.00000
    199     -38.6335      1.00000
    200     -38.6316      1.00000
    201     -38.6255      1.00000
    202     -38.6238      1.00000
    203     -38.6235      1.00000
    204     -38.6228      1.00000
    205     -38.6184      1.00000
    206     -38.6175      1.00000
    207     -38.6087      1.00000
    208     -38.6033      1.00000
    209     -38.5981      1.00000
    210     -38.5967      1.00000
    211     -38.5913      1.00000
    212     -38.5900      1.00000
    213     -38.5572      1.00000
    214     -38.5552      1.00000
    215     -38.5475      1.00000
    216     -38.5466      1.00000
    217     -38.5225      1.00000
    218     -38.5212      1.00000
    219     -37.2411      1.00000
    220     -37.2375      1.00000
    221     -37.2113      1.00000
    222     -37.2068      1.00000
    223     -37.1880      1.00000
    224     -37.1872      1.00000
    225     -37.1521      1.00000
    226     -37.1506      1.00000
    227     -37.0892      1.00000
    228     -37.0879      1.00000
    229     -37.0761      1.00000
    230     -37.0759      1.00000
    231     -37.0684      1.00000
    232     -37.0666      1.00000
    233     -37.0653      1.00000
    234     -37.0646      1.00000
    235     -37.0283      1.00000
    236     -37.0273      1.00000
    237     -37.0217      1.00000
    238     -37.0209      1.00000
    239     -37.0136      1.00000
    240     -37.0123      1.00000
    241     -37.0122      1.00000
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   1384       0.6291      1.00000
   1385       0.6326      1.00000
   1386       0.6394      1.00000
   1387       0.6422      1.00000
   1388       0.6498      1.00000
   1389       0.6547      1.00000
   1390       0.6590      1.00000
   1391       0.6653      1.00000
   1392       0.6688      1.00000
   1393       0.6752      1.00000
   1394       0.6776      1.00000
   1395       0.6831      1.00000
   1396       0.6844      1.00000
   1397       0.6968      1.00000
   1398       0.7072      1.00000
   1399       0.7205      1.00000
   1400       0.7218      1.00000
   1401       0.7258      1.00000
   1402       0.7323      1.00000
   1403       0.7450      1.00000
   1404       0.7527      1.00000
   1405       0.7566      1.00000
   1406       0.7587      1.00000
   1407       0.7784      1.00000
   1408       0.7925      1.00000
   1409       0.7963      1.00000
   1410       0.8068      1.00000
   1411       0.8155      1.00000
   1412       0.8178      1.00000
   1413       0.8325      1.00000
   1414       0.8449      1.00000
   1415       0.8568      1.00000
   1416       0.8604      1.00000
   1417       0.8693      1.00000
   1418       0.8828      1.00000
   1419       0.8846      1.00000
   1420       0.8979      1.00000
   1421       0.9012      1.00000
   1422       0.9069      1.00000
   1423       0.9130      1.00000
   1424       0.9187      1.00000
   1425       0.9292      1.00000
   1426       0.9303      1.00000
   1427       0.9434      1.00000
   1428       0.9452      1.00000
   1429       0.9556      1.00000
   1430       0.9570      1.00000
   1431       0.9621      1.00000
   1432       0.9759      1.00000
   1433       0.9772      1.00000
   1434       0.9811      1.00000
   1435       1.0026      1.00000
   1436       1.0095      1.00000
   1437       1.0176      1.00000
   1438       1.0204      1.00000
   1439       1.0307      1.00000
   1440       1.0342      1.00000
   1441       1.0418      1.00000
   1442       1.0522      1.00000
   1443       1.0685      1.00000
   1444       1.0738      1.00000
   1445       1.0780      1.00000
   1446       1.0912      1.00000
   1447       1.1126      1.00000
   1448       1.1161      1.00000
   1449       1.1210      1.00000
   1450       1.1303      1.00000
   1451       1.1423      1.00000
   1452       1.1595      1.00000
   1453       1.1707      1.00000
   1454       1.1878      1.00000
   1455       1.1924      1.00000
   1456       1.1956      1.00000
   1457       1.2118      1.00000
   1458       1.2132      1.00000
   1459       1.2221      1.00000
   1460       1.2388      1.00000
   1461       1.2435      1.00000
   1462       1.2455      1.00000
   1463       1.2614      1.00000
   1464       1.2649      1.00000
   1465       1.2665      1.00000
   1466       1.2789      1.00000
   1467       1.2806      1.00000
   1468       1.2889      1.00000
   1469       1.2949      1.00000
   1470       1.3014      1.00000
   1471       1.3104      1.00000
   1472       1.3111      1.00000
   1473       1.3168      1.00000
   1474       1.3248      1.00000
   1475       1.3264      1.00000
   1476       1.3330      1.00000
   1477       1.3381      1.00000
   1478       1.3404      1.00000
   1479       1.3517      1.00000
   1480       1.3616      1.00000
   1481       1.3642      1.00000
   1482       1.3662      1.00000
   1483       1.3727      1.00000
   1484       1.3777      1.00000
   1485       1.3828      1.00000
   1486       1.3846      1.00000
   1487       1.3950      1.00000
   1488       1.3980      1.00000
   1489       1.4038      1.00000
   1490       1.4055      1.00000
   1491       1.4116      1.00000
   1492       1.4160      1.00000
   1493       1.4238      1.00000
   1494       1.4310      1.00000
   1495       1.4321      1.00000
   1496       1.4367      1.00000
   1497       1.4375      1.00000
   1498       1.4392      1.00000
   1499       1.4477      1.00000
   1500       1.4513      1.00000
   1501       1.4578      1.00000
   1502       1.4583      1.00000
   1503       1.4649      1.00000
   1504       1.4677      1.00000
   1505       1.4686      1.00000
   1506       1.4749      1.00000
   1507       1.4777      1.00000
   1508       1.4893      1.00000
   1509       1.4923      1.00000
   1510       1.4962      1.00000
   1511       1.4966      1.00000
   1512       1.5005      1.00000
   1513       1.5047      1.00000
   1514       1.5063      1.00000
   1515       1.5098      1.00000
   1516       1.5159      1.00000
   1517       1.5193      1.00000
   1518       1.5198      1.00000
   1519       1.5296      1.00000
   1520       1.5307      1.00000
   1521       1.5322      1.00000
   1522       1.5368      1.00000
   1523       1.5417      1.00000
   1524       1.5478      1.00000
   1525       1.5508      1.00000
   1526       1.5532      1.00000
   1527       1.5584      1.00000
   1528       1.5645      1.00000
   1529       1.5698      1.00000
   1530       1.5790      1.00000
   1531       1.5795      1.00000
   1532       1.5864      1.00000
   1533       1.5910      1.00000
   1534       1.5949      1.00000
   1535       1.5988      1.00000
   1536       1.6020      1.00000
   1537       1.6074      1.00000
   1538       1.6153      1.00000
   1539       1.6209      1.00000
   1540       1.6237      1.00000
   1541       1.6285      1.00000
   1542       1.6365      1.00000
   1543       1.6428      1.00000
   1544       1.6457      1.00000
   1545       1.6536      1.00000
   1546       1.6562      1.00000
   1547       1.6622      1.00000
   1548       1.6696      1.00000
   1549       1.6790      1.00000
   1550       1.6899      1.00000
   1551       1.6907      1.00000
   1552       1.6934      1.00000
   1553       1.7350      1.00000
   1554       1.7480      1.00000
   1555       1.7497      1.00000
   1556       1.7561      1.00000
   1557       1.7770      1.00000
   1558       1.7848      1.00000
   1559       1.7880      1.00000
   1560       1.7977      1.00000
   1561       1.8122      1.00000
   1562       1.8219      1.00000
   1563       1.8348      1.00000
   1564       1.8494      1.00000
   1565       1.8554      1.00000
   1566       1.8618      1.00000
   1567       1.8721      1.00000
   1568       1.8787      1.00000
   1569       1.8972      1.00000
   1570       1.9004      1.00000
   1571       1.9016      1.00000
   1572       1.9094      1.00000
   1573       1.9192      1.00000
   1574       1.9247      1.00000
   1575       1.9267      1.00000
   1576       1.9300      1.00000
   1577       1.9573      1.00000
   1578       1.9661      1.00000
   1579       1.9753      1.00000
   1580       1.9961      1.00000
   1581       2.0086      1.00000
   1582       2.0113      1.00000
   1583       2.0135      1.00000
   1584       2.0246      1.00000
   1585       2.0915      1.00000
   1586       2.0939      1.00000
   1587       2.1027      1.00000
   1588       2.1087      1.00000
   1589       2.1283      1.00000
   1590       2.1353      1.00000
   1591       2.1554      1.00000
   1592       2.1589      1.00000
   1593       2.1711      1.00000
   1594       2.1769      1.00000
   1595       2.1771      1.00000
   1596       2.1835      1.00000
   1597       2.1898      1.00000
   1598       2.1923      1.00000
   1599       2.1940      1.00000
   1600       2.1970      1.00000
   1601       4.5154      0.00000
   1602       4.8586      0.00000
   1603       4.8705      0.00000
   1604       4.9178      0.00000
   1605       4.9208      0.00000
   1606       4.9294      0.00000
   1607       4.9740      0.00000
   1608       4.9751      0.00000
   1609       5.3001      0.00000
   1610       5.3110      0.00000
   1611       5.3177      0.00000
   1612       5.6014      0.00000
   1613       5.6349      0.00000
   1614       5.6379      0.00000
   1615       5.6624      0.00000
   1616       5.7687      0.00000
   1617       5.7949      0.00000
   1618       5.7960      0.00000
   1619       5.8643      0.00000
   1620       5.8769      0.00000
   1621       5.8870      0.00000
   1622       5.8956      0.00000
   1623       5.9152      0.00000
   1624       5.9522      0.00000
   1625       5.9704      0.00000
   1626       6.0214      0.00000
   1627       6.0301      0.00000
   1628       6.0704      0.00000
   1629       6.0985      0.00000
   1630       6.2669      0.00000
   1631       6.3293      0.00000
   1632       6.3332      0.00000
   1633       6.3873      0.00000
   1634       6.3949      0.00000
   1635       6.4093      0.00000
   1636       6.4130      0.00000
   1637       6.4272      0.00000
   1638       6.4389      0.00000
   1639       6.4409      0.00000
   1640       6.4463      0.00000
   1641       6.5774      0.00000
   1642       6.5952      0.00000
   1643       6.5990      0.00000
   1644       6.6272      0.00000
   1645       6.6456      0.00000
   1646       6.6543      0.00000
   1647       6.6620      0.00000
   1648       6.6918      0.00000
   1649       6.7109      0.00000
   1650       6.7257      0.00000
   1651       6.7400      0.00000
   1652       6.7530      0.00000
   1653       6.7867      0.00000
   1654       6.7888      0.00000
   1655       6.7954      0.00000
   1656       6.8182      0.00000
   1657       6.8357      0.00000
   1658       6.8579      0.00000
   1659       6.8815      0.00000
   1660       6.8860      0.00000
   1661       6.8945      0.00000
   1662       6.9130      0.00000
   1663       6.9182      0.00000
   1664       6.9297      0.00000
   1665       6.9411      0.00000
   1666       6.9491      0.00000
   1667       6.9532      0.00000
   1668       6.9598      0.00000
   1669       6.9703      0.00000
   1670       6.9725      0.00000
   1671       6.9881      0.00000
   1672       6.9921      0.00000
   1673       6.9980      0.00000
   1674       7.0134      0.00000
   1675       7.0495      0.00000
   1676       7.0630      0.00000
   1677       7.0973      0.00000
   1678       7.1013      0.00000
   1679       7.1170      0.00000
   1680       7.1293      0.00000
   1681       7.1308      0.00000
   1682       7.1399      0.00000
   1683       7.1503      0.00000
   1684       7.1544      0.00000
   1685       7.1609      0.00000
   1686       7.1732      0.00000
   1687       7.1817      0.00000
   1688       7.1915      0.00000
   1689       7.1951      0.00000
   1690       7.1975      0.00000
   1691       7.2063      0.00000
   1692       7.2109      0.00000
   1693       7.2212      0.00000
   1694       7.2316      0.00000
   1695       7.2323      0.00000
   1696       7.2398      0.00000
   1697       7.2427      0.00000
   1698       7.2498      0.00000
   1699       7.2507      0.00000
   1700       7.2606      0.00000
   1701       7.2634      0.00000
   1702       7.2726      0.00000
   1703       7.2769      0.00000
   1704       7.2840      0.00000
   1705       7.2884      0.00000
   1706       7.2947      0.00000
   1707       7.4257      0.00000
   1708       7.4340      0.00000
   1709       7.4543      0.00000
   1710       7.4633      0.00000
   1711       7.4766      0.00000
   1712       7.4823      0.00000
   1713       7.4968      0.00000
   1714       7.4986      0.00000
   1715       7.4988      0.00000
   1716       7.5081      0.00000
   1717       7.5172      0.00000
   1718       7.5261      0.00000
   1719       7.5268      0.00000
   1720       7.5427      0.00000
   1721       7.5558      0.00000
   1722       7.5678      0.00000
   1723       7.5695      0.00000
   1724       7.5775      0.00000
   1725       7.5860      0.00000
   1726       7.5908      0.00000
   1727       7.5980      0.00000
   1728       7.6005      0.00000
   1729       7.6126      0.00000
   1730       7.6139      0.00000
   1731       7.6245      0.00000
   1732       7.6270      0.00000
   1733       7.6507      0.00000
   1734       7.6517      0.00000
   1735       7.6607      0.00000
   1736       7.6697      0.00000
   1737       7.6784      0.00000
   1738       7.6790      0.00000
   1739       7.6894      0.00000
   1740       7.6928      0.00000
   1741       7.7027      0.00000
   1742       7.7070      0.00000
   1743       7.7140      0.00000
   1744       7.7256      0.00000
   1745       7.7448      0.00000
   1746       7.7527      0.00000
   1747       7.7677      0.00000
   1748       7.7918      0.00000
   1749       7.7949      0.00000
   1750       7.8007      0.00000
   1751       7.8079      0.00000
   1752       7.8095      0.00000
   1753       7.8355      0.00000
   1754       7.8442      0.00000
   1755       7.8903      0.00000
   1756       7.9070      0.00000
   1757       7.9230      0.00000
   1758       7.9435      0.00000
   1759       7.9783      0.00000
   1760       7.9833      0.00000
   1761       8.0056      0.00000
   1762       8.0067      0.00000
   1763       8.0264      0.00000
   1764       8.0297      0.00000
   1765       8.0370      0.00000
   1766       8.0522      0.00000
   1767       8.0568      0.00000
   1768       8.0617      0.00000
   1769       8.0633      0.00000
   1770       8.0709      0.00000
   1771       8.0796      0.00000
   1772       8.0834      0.00000
   1773       8.1063      0.00000
   1774       8.1142      0.00000
   1775       8.1325      0.00000
   1776       8.1420      0.00000
   1777       8.1474      0.00000
   1778       8.1521      0.00000
   1779       8.1574      0.00000
   1780       8.1650      0.00000
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   1782       8.1805      0.00000
   1783       8.1890      0.00000
   1784       8.2034      0.00000
   1785       8.2105      0.00000
   1786       8.2185      0.00000
   1787       8.2278      0.00000
   1788       8.2406      0.00000
   1789       8.2467      0.00000
   1790       8.2501      0.00000
   1791       8.2552      0.00000
   1792       8.2650      0.00000
   1793       8.2691      0.00000
   1794       8.2764      0.00000
   1795       8.2903      0.00000
   1796       8.3009      0.00000
   1797       8.3027      0.00000
   1798       8.3085      0.00000
   1799       8.3118      0.00000
   1800       8.3207      0.00000
   1801       8.3231      0.00000
   1802       8.3320      0.00000
   1803       8.3395      0.00000
   1804       8.3430      0.00000
   1805       8.3465      0.00000
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   1809       8.3904      0.00000
   1810       8.3945      0.00000
   1811       8.3996      0.00000
   1812       8.4110      0.00000
   1813       8.4156      0.00000
   1814       8.4259      0.00000
   1815       8.4403      0.00000
   1816       8.4425      0.00000
   1817       8.4484      0.00000
   1818       8.4554      0.00000
   1819       8.4639      0.00000
   1820       8.4698      0.00000
   1821       8.4778      0.00000
   1822       8.4905      0.00000
   1823       8.5074      0.00000
   1824       8.5154      0.00000
   1825       8.5260      0.00000
   1826       8.5397      0.00000
   1827       8.5479      0.00000
   1828       8.5566      0.00000
   1829       8.5683      0.00000
   1830       8.5756      0.00000
   1831       8.5858      0.00000
   1832       8.6050      0.00000
   1833       8.6384      0.00000
   1834       8.6543      0.00000
   1835       8.6642      0.00000
   1836       8.6717      0.00000
   1837       8.6807      0.00000
   1838       8.6851      0.00000
   1839       8.6958      0.00000
   1840       8.7045      0.00000
   1841       8.7164      0.00000
   1842       8.7241      0.00000
   1843       8.7330      0.00000
   1844       8.7368      0.00000
   1845       8.7507      0.00000
   1846       8.7623      0.00000
   1847       8.7689      0.00000
   1848       8.7727      0.00000
   1849       8.7832      0.00000
   1850       8.8017      0.00000
   1851       8.8124      0.00000
   1852       8.8246      0.00000
   1853       8.8319      0.00000
   1854       8.8430      0.00000
   1855       8.8509      0.00000
   1856       8.8620      0.00000
   1857       8.8763      0.00000
   1858       8.8898      0.00000
   1859       8.8976      0.00000
   1860       8.9101      0.00000
   1861       8.9236      0.00000
   1862       8.9319      0.00000
   1863       8.9505      0.00000
   1864       8.9558      0.00000
   1865       8.9610      0.00000
   1866       8.9670      0.00000
   1867       8.9774      0.00000
   1868       8.9909      0.00000
   1869       8.9988      0.00000
   1870       9.0087      0.00000
   1871       9.0174      0.00000
   1872       9.0207      0.00000
   1873       9.0348      0.00000
   1874       9.0414      0.00000
   1875       9.0621      0.00000
   1876       9.0666      0.00000
   1877       9.0754      0.00000
   1878       9.0841      0.00000
   1879       9.0895      0.00000
   1880       9.1112      0.00000
   1881       9.1177      0.00000
   1882       9.1233      0.00000
   1883       9.1430      0.00000
   1884       9.1653      0.00000
   1885       9.1711      0.00000
   1886       9.1845      0.00000
   1887       9.1972      0.00000
   1888       9.2204      0.00000
   1889       9.2281      0.00000
   1890       9.2499      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0425      1.00000
      2     -55.0405      1.00000
      3     -54.2079      1.00000
      4     -54.1927      1.00000
      5     -54.1919      1.00000
      6     -54.1903      1.00000
      7     -54.1803      1.00000
      8     -54.1738      1.00000
      9     -54.1602      1.00000
     10     -54.1595      1.00000
     11     -54.1565      1.00000
     12     -54.1537      1.00000
     13     -54.1534      1.00000
     14     -54.1526      1.00000
     15     -54.1484      1.00000
     16     -54.1481      1.00000
     17     -54.1415      1.00000
     18     -54.1366      1.00000
     19     -54.1340      1.00000
     20     -54.1338      1.00000
     21     -54.1329      1.00000
     22     -54.1314      1.00000
     23     -54.1305      1.00000
     24     -54.1300      1.00000
     25     -54.1293      1.00000
     26     -54.1263      1.00000
     27     -54.1221      1.00000
     28     -54.1208      1.00000
     29     -54.1197      1.00000
     30     -54.1188      1.00000
     31     -54.1184      1.00000
     32     -54.1170      1.00000
     33     -54.1149      1.00000
     34     -54.1140      1.00000
     35     -54.1118      1.00000
     36     -54.1109      1.00000
     37     -54.1107      1.00000
     38     -54.1104      1.00000
     39     -54.1102      1.00000
     40     -54.1095      1.00000
     41     -54.1089      1.00000
     42     -54.1086      1.00000
     43     -54.1065      1.00000
     44     -54.1055      1.00000
     45     -54.1013      1.00000
     46     -54.1009      1.00000
     47     -54.0970      1.00000
     48     -54.0956      1.00000
     49     -54.0955      1.00000
     50     -54.0952      1.00000
     51     -54.0945      1.00000
     52     -54.0940      1.00000
     53     -54.0932      1.00000
     54     -54.0929      1.00000
     55     -54.0928      1.00000
     56     -54.0918      1.00000
     57     -54.0915      1.00000
     58     -54.0910      1.00000
     59     -54.0893      1.00000
     60     -54.0883      1.00000
     61     -54.0878      1.00000
     62     -54.0865      1.00000
     63     -54.0863      1.00000
     64     -54.0852      1.00000
     65     -54.0842      1.00000
     66     -54.0836      1.00000
     67     -54.0829      1.00000
     68     -54.0815      1.00000
     69     -54.0810      1.00000
     70     -54.0809      1.00000
     71     -54.0804      1.00000
     72     -54.0801      1.00000
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   1632       6.3169      0.00000
   1633       6.3513      0.00000
   1634       6.3586      0.00000
   1635       6.3726      0.00000
   1636       6.4033      0.00000
   1637       6.4106      0.00000
   1638       6.4364      0.00000
   1639       6.4601      0.00000
   1640       6.4716      0.00000
   1641       6.5274      0.00000
   1642       6.5628      0.00000
   1643       6.5797      0.00000
   1644       6.6538      0.00000
   1645       6.6634      0.00000
   1646       6.6682      0.00000
   1647       6.6784      0.00000
   1648       6.6793      0.00000
   1649       6.7026      0.00000
   1650       6.7089      0.00000
   1651       6.7153      0.00000
   1652       6.7329      0.00000
   1653       6.8097      0.00000
   1654       6.8263      0.00000
   1655       6.8322      0.00000
   1656       6.8518      0.00000
   1657       6.8543      0.00000
   1658       6.8664      0.00000
   1659       6.8815      0.00000
   1660       6.8902      0.00000
   1661       6.8986      0.00000
   1662       6.9037      0.00000
   1663       6.9088      0.00000
   1664       6.9364      0.00000
   1665       6.9420      0.00000
   1666       6.9428      0.00000
   1667       6.9480      0.00000
   1668       6.9588      0.00000
   1669       6.9633      0.00000
   1670       6.9748      0.00000
   1671       6.9829      0.00000
   1672       6.9925      0.00000
   1673       6.9942      0.00000
   1674       7.0003      0.00000
   1675       7.0233      0.00000
   1676       7.0508      0.00000
   1677       7.0927      0.00000
   1678       7.1049      0.00000
   1679       7.1185      0.00000
   1680       7.1305      0.00000
   1681       7.1411      0.00000
   1682       7.1463      0.00000
   1683       7.1553      0.00000
   1684       7.1573      0.00000
   1685       7.1683      0.00000
   1686       7.1761      0.00000
   1687       7.1818      0.00000
   1688       7.1830      0.00000
   1689       7.1893      0.00000
   1690       7.2048      0.00000
   1691       7.2082      0.00000
   1692       7.2200      0.00000
   1693       7.2236      0.00000
   1694       7.2321      0.00000
   1695       7.2345      0.00000
   1696       7.2434      0.00000
   1697       7.2461      0.00000
   1698       7.2533      0.00000
   1699       7.2544      0.00000
   1700       7.2654      0.00000
   1701       7.2710      0.00000
   1702       7.2714      0.00000
   1703       7.2760      0.00000
   1704       7.2824      0.00000
   1705       7.2841      0.00000
   1706       7.2954      0.00000
   1707       7.4324      0.00000
   1708       7.4393      0.00000
   1709       7.4414      0.00000
   1710       7.4559      0.00000
   1711       7.4829      0.00000
   1712       7.4830      0.00000
   1713       7.4885      0.00000
   1714       7.4944      0.00000
   1715       7.5047      0.00000
   1716       7.5145      0.00000
   1717       7.5193      0.00000
   1718       7.5223      0.00000
   1719       7.5299      0.00000
   1720       7.5399      0.00000
   1721       7.5451      0.00000
   1722       7.5461      0.00000
   1723       7.5577      0.00000
   1724       7.5778      0.00000
   1725       7.5789      0.00000
   1726       7.5918      0.00000
   1727       7.5935      0.00000
   1728       7.6117      0.00000
   1729       7.6131      0.00000
   1730       7.6243      0.00000
   1731       7.6352      0.00000
   1732       7.6370      0.00000
   1733       7.6495      0.00000
   1734       7.6523      0.00000
   1735       7.6578      0.00000
   1736       7.6695      0.00000
   1737       7.6729      0.00000
   1738       7.6760      0.00000
   1739       7.6823      0.00000
   1740       7.6881      0.00000
   1741       7.6979      0.00000
   1742       7.7183      0.00000
   1743       7.7221      0.00000
   1744       7.7273      0.00000
   1745       7.7394      0.00000
   1746       7.7405      0.00000
   1747       7.7527      0.00000
   1748       7.7545      0.00000
   1749       7.7669      0.00000
   1750       7.7903      0.00000
   1751       7.8089      0.00000
   1752       7.8122      0.00000
   1753       7.8227      0.00000
   1754       7.8735      0.00000
   1755       7.9224      0.00000
   1756       7.9303      0.00000
   1757       7.9524      0.00000
   1758       7.9587      0.00000
   1759       7.9854      0.00000
   1760       7.9905      0.00000
   1761       8.0102      0.00000
   1762       8.0151      0.00000
   1763       8.0231      0.00000
   1764       8.0318      0.00000
   1765       8.0412      0.00000
   1766       8.0544      0.00000
   1767       8.0569      0.00000
   1768       8.0714      0.00000
   1769       8.0814      0.00000
   1770       8.0817      0.00000
   1771       8.0948      0.00000
   1772       8.1029      0.00000
   1773       8.1132      0.00000
   1774       8.1211      0.00000
   1775       8.1283      0.00000
   1776       8.1317      0.00000
   1777       8.1420      0.00000
   1778       8.1498      0.00000
   1779       8.1561      0.00000
   1780       8.1631      0.00000
   1781       8.1650      0.00000
   1782       8.1788      0.00000
   1783       8.1834      0.00000
   1784       8.1904      0.00000
   1785       8.2014      0.00000
   1786       8.2078      0.00000
   1787       8.2211      0.00000
   1788       8.2278      0.00000
   1789       8.2348      0.00000
   1790       8.2368      0.00000
   1791       8.2470      0.00000
   1792       8.2512      0.00000
   1793       8.2580      0.00000
   1794       8.2660      0.00000
   1795       8.2734      0.00000
   1796       8.2869      0.00000
   1797       8.2890      0.00000
   1798       8.2971      0.00000
   1799       8.3032      0.00000
   1800       8.3104      0.00000
   1801       8.3187      0.00000
   1802       8.3247      0.00000
   1803       8.3305      0.00000
   1804       8.3450      0.00000
   1805       8.3544      0.00000
   1806       8.3558      0.00000
   1807       8.3611      0.00000
   1808       8.3689      0.00000
   1809       8.3785      0.00000
   1810       8.3829      0.00000
   1811       8.3900      0.00000
   1812       8.3950      0.00000
   1813       8.4005      0.00000
   1814       8.4112      0.00000
   1815       8.4259      0.00000
   1816       8.4498      0.00000
   1817       8.4614      0.00000
   1818       8.4760      0.00000
   1819       8.4817      0.00000
   1820       8.4869      0.00000
   1821       8.4986      0.00000
   1822       8.5110      0.00000
   1823       8.5225      0.00000
   1824       8.5373      0.00000
   1825       8.5607      0.00000
   1826       8.5647      0.00000
   1827       8.5782      0.00000
   1828       8.5877      0.00000
   1829       8.6015      0.00000
   1830       8.6113      0.00000
   1831       8.6183      0.00000
   1832       8.6225      0.00000
   1833       8.6347      0.00000
   1834       8.6478      0.00000
   1835       8.6614      0.00000
   1836       8.6645      0.00000
   1837       8.6772      0.00000
   1838       8.6855      0.00000
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   1840       8.6984      0.00000
   1841       8.7083      0.00000
   1842       8.7158      0.00000
   1843       8.7209      0.00000
   1844       8.7318      0.00000
   1845       8.7382      0.00000
   1846       8.7531      0.00000
   1847       8.7669      0.00000
   1848       8.7777      0.00000
   1849       8.7948      0.00000
   1850       8.7993      0.00000
   1851       8.8072      0.00000
   1852       8.8316      0.00000
   1853       8.8387      0.00000
   1854       8.8434      0.00000
   1855       8.8516      0.00000
   1856       8.8628      0.00000
   1857       8.8759      0.00000
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   1859       8.8933      0.00000
   1860       8.9101      0.00000
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   1889       9.2300      0.00000
   1890       9.2395      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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      2     -55.0405      1.00000
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     10     -54.1595      1.00000
     11     -54.1565      1.00000
     12     -54.1537      1.00000
     13     -54.1534      1.00000
     14     -54.1526      1.00000
     15     -54.1484      1.00000
     16     -54.1481      1.00000
     17     -54.1415      1.00000
     18     -54.1366      1.00000
     19     -54.1340      1.00000
     20     -54.1338      1.00000
     21     -54.1329      1.00000
     22     -54.1314      1.00000
     23     -54.1305      1.00000
     24     -54.1300      1.00000
     25     -54.1293      1.00000
     26     -54.1263      1.00000
     27     -54.1221      1.00000
     28     -54.1208      1.00000
     29     -54.1197      1.00000
     30     -54.1188      1.00000
     31     -54.1184      1.00000
     32     -54.1170      1.00000
     33     -54.1149      1.00000
     34     -54.1140      1.00000
     35     -54.1118      1.00000
     36     -54.1109      1.00000
     37     -54.1107      1.00000
     38     -54.1104      1.00000
     39     -54.1102      1.00000
     40     -54.1095      1.00000
     41     -54.1089      1.00000
     42     -54.1086      1.00000
     43     -54.1065      1.00000
     44     -54.1055      1.00000
     45     -54.1013      1.00000
     46     -54.1009      1.00000
     47     -54.0970      1.00000
     48     -54.0956      1.00000
     49     -54.0955      1.00000
     50     -54.0952      1.00000
     51     -54.0945      1.00000
     52     -54.0940      1.00000
     53     -54.0932      1.00000
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     55     -54.0928      1.00000
     56     -54.0918      1.00000
     57     -54.0915      1.00000
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     59     -54.0893      1.00000
     60     -54.0883      1.00000
     61     -54.0878      1.00000
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     63     -54.0863      1.00000
     64     -54.0852      1.00000
     65     -54.0842      1.00000
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     67     -54.0829      1.00000
     68     -54.0815      1.00000
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     70     -54.0809      1.00000
     71     -54.0804      1.00000
     72     -54.0801      1.00000
     73     -54.0797      1.00000
     74     -54.0777      1.00000
     75     -54.0771      1.00000
     76     -54.0769      1.00000
     77     -54.0768      1.00000
     78     -54.0763      1.00000
     79     -54.0761      1.00000
     80     -54.0759      1.00000
     81     -54.0749      1.00000
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     83     -54.0747      1.00000
     84     -54.0739      1.00000
     85     -54.0726      1.00000
     86     -54.0720      1.00000
     87     -54.0718      1.00000
     88     -54.0710      1.00000
     89     -54.0688      1.00000
     90     -54.0687      1.00000
     91     -54.0685      1.00000
     92     -54.0683      1.00000
     93     -54.0661      1.00000
     94     -54.0630      1.00000
     95     -54.0607      1.00000
     96     -54.0606      1.00000
     97     -54.0605      1.00000
     98     -54.0605      1.00000
     99     -54.0603      1.00000
    100     -54.0600      1.00000
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    103     -54.0556      1.00000
    104     -54.0540      1.00000
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    106     -54.0528      1.00000
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    109     -54.0509      1.00000
    110     -54.0507      1.00000
    111     -54.0500      1.00000
    112     -54.0485      1.00000
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    114     -54.0481      1.00000
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    134     -54.0376      1.00000
    135     -54.0375      1.00000
    136     -54.0328      1.00000
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    138     -54.0324      1.00000
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    140     -54.0292      1.00000
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    150     -54.0225      1.00000
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    159     -54.0066      1.00000
    160     -54.0066      1.00000
    161     -54.0061      1.00000
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    164     -54.0015      1.00000
    165     -54.0012      1.00000
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    167     -53.9987      1.00000
    168     -53.9974      1.00000
    169     -53.9925      1.00000
    170     -53.9877      1.00000
    171     -53.9873      1.00000
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    173     -53.9867      1.00000
    174     -53.9861      1.00000
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    178     -53.9830      1.00000
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    180     -53.9798      1.00000
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    182     -53.9752      1.00000
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    184     -53.9683      1.00000
    185     -53.9665      1.00000
    186     -53.9665      1.00000
    187     -53.9628      1.00000
    188     -53.9626      1.00000
    189     -53.9624      1.00000
    190     -53.9532      1.00000
    191     -53.9294      1.00000
    192     -53.9185      1.00000
    193     -53.8422      1.00000
    194     -53.8322      1.00000
    195     -38.6768      1.00000
    196     -38.6720      1.00000
    197     -38.6715      1.00000
    198     -38.6666      1.00000
    199     -38.6335      1.00000
    200     -38.6316      1.00000
    201     -38.6255      1.00000
    202     -38.6238      1.00000
    203     -38.6235      1.00000
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    206     -38.6175      1.00000
    207     -38.6087      1.00000
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    209     -38.5981      1.00000
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    214     -38.5552      1.00000
    215     -38.5475      1.00000
    216     -38.5466      1.00000
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    218     -38.5212      1.00000
    219     -37.2411      1.00000
    220     -37.2375      1.00000
    221     -37.2113      1.00000
    222     -37.2068      1.00000
    223     -37.1880      1.00000
    224     -37.1872      1.00000
    225     -37.1521      1.00000
    226     -37.1506      1.00000
    227     -37.0892      1.00000
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    240     -37.0123      1.00000
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    243     -36.9892      1.00000
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    250     -36.8481      1.00000
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   1464       1.2573      1.00000
   1465       1.2677      1.00000
   1466       1.2751      1.00000
   1467       1.2816      1.00000
   1468       1.2922      1.00000
   1469       1.2970      1.00000
   1470       1.3059      1.00000
   1471       1.3079      1.00000
   1472       1.3184      1.00000
   1473       1.3208      1.00000
   1474       1.3219      1.00000
   1475       1.3313      1.00000
   1476       1.3363      1.00000
   1477       1.3371      1.00000
   1478       1.3394      1.00000
   1479       1.3497      1.00000
   1480       1.3626      1.00000
   1481       1.3647      1.00000
   1482       1.3685      1.00000
   1483       1.3738      1.00000
   1484       1.3794      1.00000
   1485       1.3798      1.00000
   1486       1.3898      1.00000
   1487       1.3917      1.00000
   1488       1.3931      1.00000
   1489       1.4021      1.00000
   1490       1.4093      1.00000
   1491       1.4108      1.00000
   1492       1.4194      1.00000
   1493       1.4213      1.00000
   1494       1.4272      1.00000
   1495       1.4278      1.00000
   1496       1.4329      1.00000
   1497       1.4377      1.00000
   1498       1.4457      1.00000
   1499       1.4491      1.00000
   1500       1.4499      1.00000
   1501       1.4540      1.00000
   1502       1.4630      1.00000
   1503       1.4646      1.00000
   1504       1.4671      1.00000
   1505       1.4684      1.00000
   1506       1.4759      1.00000
   1507       1.4776      1.00000
   1508       1.4823      1.00000
   1509       1.4837      1.00000
   1510       1.4903      1.00000
   1511       1.4919      1.00000
   1512       1.5034      1.00000
   1513       1.5046      1.00000
   1514       1.5107      1.00000
   1515       1.5132      1.00000
   1516       1.5191      1.00000
   1517       1.5197      1.00000
   1518       1.5220      1.00000
   1519       1.5323      1.00000
   1520       1.5333      1.00000
   1521       1.5352      1.00000
   1522       1.5361      1.00000
   1523       1.5429      1.00000
   1524       1.5437      1.00000
   1525       1.5482      1.00000
   1526       1.5587      1.00000
   1527       1.5650      1.00000
   1528       1.5694      1.00000
   1529       1.5709      1.00000
   1530       1.5755      1.00000
   1531       1.5828      1.00000
   1532       1.5850      1.00000
   1533       1.5896      1.00000
   1534       1.5921      1.00000
   1535       1.5997      1.00000
   1536       1.6002      1.00000
   1537       1.6106      1.00000
   1538       1.6115      1.00000
   1539       1.6204      1.00000
   1540       1.6218      1.00000
   1541       1.6283      1.00000
   1542       1.6361      1.00000
   1543       1.6378      1.00000
   1544       1.6452      1.00000
   1545       1.6562      1.00000
   1546       1.6606      1.00000
   1547       1.6624      1.00000
   1548       1.6694      1.00000
   1549       1.6830      1.00000
   1550       1.6868      1.00000
   1551       1.6907      1.00000
   1552       1.6944      1.00000
   1553       1.7348      1.00000
   1554       1.7401      1.00000
   1555       1.7488      1.00000
   1556       1.7600      1.00000
   1557       1.7790      1.00000
   1558       1.7841      1.00000
   1559       1.7874      1.00000
   1560       1.7948      1.00000
   1561       1.8119      1.00000
   1562       1.8216      1.00000
   1563       1.8405      1.00000
   1564       1.8515      1.00000
   1565       1.8568      1.00000
   1566       1.8649      1.00000
   1567       1.8661      1.00000
   1568       1.8790      1.00000
   1569       1.8886      1.00000
   1570       1.8920      1.00000
   1571       1.9039      1.00000
   1572       1.9089      1.00000
   1573       1.9205      1.00000
   1574       1.9227      1.00000
   1575       1.9298      1.00000
   1576       1.9379      1.00000
   1577       1.9670      1.00000
   1578       1.9708      1.00000
   1579       1.9788      1.00000
   1580       1.9877      1.00000
   1581       2.0017      1.00000
   1582       2.0136      1.00000
   1583       2.0178      1.00000
   1584       2.0193      1.00000
   1585       2.0804      1.00000
   1586       2.0975      1.00000
   1587       2.1057      1.00000
   1588       2.1124      1.00000
   1589       2.1316      1.00000
   1590       2.1410      1.00000
   1591       2.1435      1.00000
   1592       2.1580      1.00000
   1593       2.1714      1.00000
   1594       2.1790      1.00000
   1595       2.1792      1.00000
   1596       2.1859      1.00000
   1597       2.1867      1.00000
   1598       2.1919      1.00000
   1599       2.1943      1.00000
   1600       2.1966      1.00000
   1601       4.5069      0.00000
   1602       4.8595      0.00000
   1603       4.8707      0.00000
   1604       4.9240      0.00000
   1605       4.9251      0.00000
   1606       4.9486      0.00000
   1607       4.9755      0.00000
   1608       4.9788      0.00000
   1609       5.2878      0.00000
   1610       5.2934      0.00000
   1611       5.3321      0.00000
   1612       5.5738      0.00000
   1613       5.5950      0.00000
   1614       5.6165      0.00000
   1615       5.6223      0.00000
   1616       5.7710      0.00000
   1617       5.8057      0.00000
   1618       5.8384      0.00000
   1619       5.8608      0.00000
   1620       5.8801      0.00000
   1621       5.8806      0.00000
   1622       5.9099      0.00000
   1623       5.9307      0.00000
   1624       5.9559      0.00000
   1625       6.0358      0.00000
   1626       6.0366      0.00000
   1627       6.0566      0.00000
   1628       6.0761      0.00000
   1629       6.1611      0.00000
   1630       6.2671      0.00000
   1631       6.3088      0.00000
   1632       6.3239      0.00000
   1633       6.3547      0.00000
   1634       6.3668      0.00000
   1635       6.3776      0.00000
   1636       6.3807      0.00000
   1637       6.4090      0.00000
   1638       6.4289      0.00000
   1639       6.4473      0.00000
   1640       6.4592      0.00000
   1641       6.5428      0.00000
   1642       6.5487      0.00000
   1643       6.5962      0.00000
   1644       6.6443      0.00000
   1645       6.6596      0.00000
   1646       6.6666      0.00000
   1647       6.6749      0.00000
   1648       6.6897      0.00000
   1649       6.6916      0.00000
   1650       6.7144      0.00000
   1651       6.7154      0.00000
   1652       6.7453      0.00000
   1653       6.8251      0.00000
   1654       6.8300      0.00000
   1655       6.8361      0.00000
   1656       6.8492      0.00000
   1657       6.8542      0.00000
   1658       6.8657      0.00000
   1659       6.8761      0.00000
   1660       6.8824      0.00000
   1661       6.8858      0.00000
   1662       6.8996      0.00000
   1663       6.9057      0.00000
   1664       6.9283      0.00000
   1665       6.9401      0.00000
   1666       6.9490      0.00000
   1667       6.9524      0.00000
   1668       6.9621      0.00000
   1669       6.9732      0.00000
   1670       6.9775      0.00000
   1671       6.9825      0.00000
   1672       6.9846      0.00000
   1673       6.9952      0.00000
   1674       6.9988      0.00000
   1675       7.0217      0.00000
   1676       7.0558      0.00000
   1677       7.0877      0.00000
   1678       7.0907      0.00000
   1679       7.1331      0.00000
   1680       7.1333      0.00000
   1681       7.1416      0.00000
   1682       7.1506      0.00000
   1683       7.1595      0.00000
   1684       7.1627      0.00000
   1685       7.1688      0.00000
   1686       7.1711      0.00000
   1687       7.1784      0.00000
   1688       7.1926      0.00000
   1689       7.1946      0.00000
   1690       7.2069      0.00000
   1691       7.2089      0.00000
   1692       7.2188      0.00000
   1693       7.2237      0.00000
   1694       7.2269      0.00000
   1695       7.2334      0.00000
   1696       7.2426      0.00000
   1697       7.2455      0.00000
   1698       7.2520      0.00000
   1699       7.2555      0.00000
   1700       7.2597      0.00000
   1701       7.2653      0.00000
   1702       7.2707      0.00000
   1703       7.2760      0.00000
   1704       7.2848      0.00000
   1705       7.2880      0.00000
   1706       7.2992      0.00000
   1707       7.4137      0.00000
   1708       7.4190      0.00000
   1709       7.4420      0.00000
   1710       7.4553      0.00000
   1711       7.4724      0.00000
   1712       7.4903      0.00000
   1713       7.4972      0.00000
   1714       7.4976      0.00000
   1715       7.5037      0.00000
   1716       7.5104      0.00000
   1717       7.5216      0.00000
   1718       7.5303      0.00000
   1719       7.5323      0.00000
   1720       7.5396      0.00000
   1721       7.5456      0.00000
   1722       7.5479      0.00000
   1723       7.5609      0.00000
   1724       7.5807      0.00000
   1725       7.5871      0.00000
   1726       7.5957      0.00000
   1727       7.6046      0.00000
   1728       7.6052      0.00000
   1729       7.6223      0.00000
   1730       7.6239      0.00000
   1731       7.6316      0.00000
   1732       7.6430      0.00000
   1733       7.6461      0.00000
   1734       7.6503      0.00000
   1735       7.6659      0.00000
   1736       7.6673      0.00000
   1737       7.6724      0.00000
   1738       7.6811      0.00000
   1739       7.6870      0.00000
   1740       7.6941      0.00000
   1741       7.7032      0.00000
   1742       7.7096      0.00000
   1743       7.7208      0.00000
   1744       7.7232      0.00000
   1745       7.7307      0.00000
   1746       7.7366      0.00000
   1747       7.7385      0.00000
   1748       7.7526      0.00000
   1749       7.7734      0.00000
   1750       7.7924      0.00000
   1751       7.7947      0.00000
   1752       7.8082      0.00000
   1753       7.8164      0.00000
   1754       7.8846      0.00000
   1755       7.9293      0.00000
   1756       7.9318      0.00000
   1757       7.9618      0.00000
   1758       7.9727      0.00000
   1759       7.9825      0.00000
   1760       7.9863      0.00000
   1761       8.0042      0.00000
   1762       8.0089      0.00000
   1763       8.0183      0.00000
   1764       8.0286      0.00000
   1765       8.0427      0.00000
   1766       8.0533      0.00000
   1767       8.0589      0.00000
   1768       8.0695      0.00000
   1769       8.0778      0.00000
   1770       8.0945      0.00000
   1771       8.0977      0.00000
   1772       8.1059      0.00000
   1773       8.1111      0.00000
   1774       8.1194      0.00000
   1775       8.1307      0.00000
   1776       8.1381      0.00000
   1777       8.1415      0.00000
   1778       8.1530      0.00000
   1779       8.1565      0.00000
   1780       8.1623      0.00000
   1781       8.1679      0.00000
   1782       8.1770      0.00000
   1783       8.1894      0.00000
   1784       8.1941      0.00000
   1785       8.1994      0.00000
   1786       8.2003      0.00000
   1787       8.2103      0.00000
   1788       8.2191      0.00000
   1789       8.2229      0.00000
   1790       8.2272      0.00000
   1791       8.2420      0.00000
   1792       8.2492      0.00000
   1793       8.2539      0.00000
   1794       8.2656      0.00000
   1795       8.2732      0.00000
   1796       8.2801      0.00000
   1797       8.2921      0.00000
   1798       8.2960      0.00000
   1799       8.2999      0.00000
   1800       8.3065      0.00000
   1801       8.3165      0.00000
   1802       8.3206      0.00000
   1803       8.3291      0.00000
   1804       8.3373      0.00000
   1805       8.3459      0.00000
   1806       8.3577      0.00000
   1807       8.3637      0.00000
   1808       8.3733      0.00000
   1809       8.3827      0.00000
   1810       8.3902      0.00000
   1811       8.3944      0.00000
   1812       8.4029      0.00000
   1813       8.4171      0.00000
   1814       8.4304      0.00000
   1815       8.4399      0.00000
   1816       8.4568      0.00000
   1817       8.4697      0.00000
   1818       8.4794      0.00000
   1819       8.4804      0.00000
   1820       8.4936      0.00000
   1821       8.5077      0.00000
   1822       8.5201      0.00000
   1823       8.5289      0.00000
   1824       8.5367      0.00000
   1825       8.5533      0.00000
   1826       8.5679      0.00000
   1827       8.5907      0.00000
   1828       8.5969      0.00000
   1829       8.6065      0.00000
   1830       8.6105      0.00000
   1831       8.6160      0.00000
   1832       8.6322      0.00000
   1833       8.6427      0.00000
   1834       8.6490      0.00000
   1835       8.6602      0.00000
   1836       8.6703      0.00000
   1837       8.6757      0.00000
   1838       8.6841      0.00000
   1839       8.6914      0.00000
   1840       8.7000      0.00000
   1841       8.7042      0.00000
   1842       8.7169      0.00000
   1843       8.7234      0.00000
   1844       8.7353      0.00000
   1845       8.7508      0.00000
   1846       8.7636      0.00000
   1847       8.7695      0.00000
   1848       8.7757      0.00000
   1849       8.7863      0.00000
   1850       8.8063      0.00000
   1851       8.8101      0.00000
   1852       8.8225      0.00000
   1853       8.8301      0.00000
   1854       8.8432      0.00000
   1855       8.8557      0.00000
   1856       8.8604      0.00000
   1857       8.8707      0.00000
   1858       8.8814      0.00000
   1859       8.8945      0.00000
   1860       8.9060      0.00000
   1861       8.9172      0.00000
   1862       8.9329      0.00000
   1863       8.9352      0.00000
   1864       8.9466      0.00000
   1865       8.9626      0.00000
   1866       8.9695      0.00000
   1867       8.9740      0.00000
   1868       8.9803      0.00000
   1869       8.9982      0.00000
   1870       9.0109      0.00000
   1871       9.0216      0.00000
   1872       9.0226      0.00000
   1873       9.0431      0.00000
   1874       9.0521      0.00000
   1875       9.0634      0.00000
   1876       9.0692      0.00000
   1877       9.0814      0.00000
   1878       9.0958      0.00000
   1879       9.1043      0.00000
   1880       9.1188      0.00000
   1881       9.1269      0.00000
   1882       9.1444      0.00000
   1883       9.1491      0.00000
   1884       9.1580      0.00000
   1885       9.1723      0.00000
   1886       9.1817      0.00000
   1887       9.1986      0.00000
   1888       9.2093      0.00000
   1889       9.2194      0.00000
   1890       9.2493      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9335      1.00000
      2     -54.9317      1.00000
      3     -49.7814      1.00000
      4     -49.7664      1.00000
      5     -49.7646      1.00000
      6     -49.7635      1.00000
      7     -49.7618      1.00000
      8     -49.7570      1.00000
      9     -49.7112      1.00000
     10     -49.7087      1.00000
     11     -49.7068      1.00000
     12     -49.7045      1.00000
     13     -49.7045      1.00000
     14     -49.7016      1.00000
     15     -49.6995      1.00000
     16     -49.6949      1.00000
     17     -49.6938      1.00000
     18     -49.6799      1.00000
     19     -49.6796      1.00000
     20     -49.6773      1.00000
     21     -49.6759      1.00000
     22     -49.6696      1.00000
     23     -49.6539      1.00000
     24     -49.6528      1.00000
     25     -49.6458      1.00000
     26     -49.6455      1.00000
     27     -49.6431      1.00000
     28     -49.6359      1.00000
     29     -49.6350      1.00000
     30     -49.6326      1.00000
     31     -49.6284      1.00000
     32     -49.6272      1.00000
     33     -49.6254      1.00000
     34     -49.6243      1.00000
     35     -49.6237      1.00000
     36     -49.6229      1.00000
     37     -49.6217      1.00000
     38     -49.6213      1.00000
     39     -49.6203      1.00000
     40     -49.6178      1.00000
     41     -49.6154      1.00000
     42     -49.6144      1.00000
     43     -49.6144      1.00000
     44     -49.6136      1.00000
     45     -49.6133      1.00000
     46     -49.6125      1.00000
     47     -49.6098      1.00000
     48     -49.6089      1.00000
     49     -49.6084      1.00000
     50     -49.6080      1.00000
     51     -49.6074      1.00000
     52     -49.6054      1.00000
     53     -49.6018      1.00000
     54     -49.6016      1.00000
     55     -49.6012      1.00000
     56     -49.6009      1.00000
     57     -49.6000      1.00000
     58     -49.6000      1.00000
     59     -49.5988      1.00000
     60     -49.5988      1.00000
     61     -49.5976      1.00000
     62     -49.5943      1.00000
     63     -49.5942      1.00000
     64     -49.5934      1.00000
     65     -49.5934      1.00000
     66     -49.5932      1.00000
     67     -49.5917      1.00000
     68     -49.5904      1.00000
     69     -49.5902      1.00000
     70     -49.5900      1.00000
     71     -49.5893      1.00000
     72     -49.5886      1.00000
     73     -49.5883      1.00000
     74     -49.5858      1.00000
     75     -49.5849      1.00000
     76     -49.5845      1.00000
     77     -49.5838      1.00000
     78     -49.5838      1.00000
     79     -49.5834      1.00000
     80     -49.5828      1.00000
     81     -49.5820      1.00000
     82     -49.5809      1.00000
     83     -49.5805      1.00000
     84     -49.5802      1.00000
     85     -49.5795      1.00000
     86     -49.5793      1.00000
     87     -49.5781      1.00000
     88     -49.5771      1.00000
     89     -49.5768      1.00000
     90     -49.5761      1.00000
     91     -49.5756      1.00000
     92     -49.5737      1.00000
     93     -49.5732      1.00000
     94     -49.5729      1.00000
     95     -49.5722      1.00000
     96     -49.5716      1.00000
     97     -49.5712      1.00000
     98     -49.5706      1.00000
     99     -49.5695      1.00000
    100     -49.5692      1.00000
    101     -49.5683      1.00000
    102     -49.5681      1.00000
    103     -49.5680      1.00000
    104     -49.5679      1.00000
    105     -49.5670      1.00000
    106     -49.5670      1.00000
    107     -49.5661      1.00000
    108     -49.5654      1.00000
    109     -49.5648      1.00000
    110     -49.5647      1.00000
    111     -49.5645      1.00000
    112     -49.5638      1.00000
    113     -49.5637      1.00000
    114     -49.5630      1.00000
    115     -49.5614      1.00000
    116     -49.5610      1.00000
    117     -49.5602      1.00000
    118     -49.5599      1.00000
    119     -49.5581      1.00000
    120     -49.5574      1.00000
    121     -49.5551      1.00000
    122     -49.5544      1.00000
    123     -49.5530      1.00000
    124     -49.5526      1.00000
    125     -49.5524      1.00000
    126     -49.5514      1.00000
    127     -49.5509      1.00000
    128     -49.5508      1.00000
    129     -49.5502      1.00000
    130     -49.5501      1.00000
    131     -49.5495      1.00000
    132     -49.5491      1.00000
    133     -49.5478      1.00000
    134     -49.5476      1.00000
    135     -49.5472      1.00000
    136     -49.5470      1.00000
    137     -49.5465      1.00000
    138     -49.5463      1.00000
    139     -49.5462      1.00000
    140     -49.5459      1.00000
    141     -49.5450      1.00000
    142     -49.5445      1.00000
    143     -49.5438      1.00000
    144     -49.5409      1.00000
    145     -49.5406      1.00000
    146     -49.5405      1.00000
    147     -49.5388      1.00000
    148     -49.5384      1.00000
    149     -49.5378      1.00000
    150     -49.5376      1.00000
    151     -49.5368      1.00000
    152     -49.5351      1.00000
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   1570       4.6545      0.00000
   1571       4.6584      0.00000
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   1573       4.6721      0.00000
   1574       4.6908      0.00000
   1575       4.6948      0.00000
   1576       4.6978      0.00000
   1577       4.7064      0.00000
   1578       4.7254      0.00000
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   1580       4.7448      0.00000
   1581       4.7460      0.00000
   1582       4.7562      0.00000
   1583       4.7690      0.00000
   1584       4.7841      0.00000
   1585       4.8328      0.00000
   1586       4.8354      0.00000
   1587       4.8536      0.00000
   1588       4.8545      0.00000
   1589       4.8726      0.00000
   1590       4.8871      0.00000
   1591       4.9012      0.00000
   1592       4.9085      0.00000
   1593       4.9243      0.00000
   1594       4.9454      0.00000
   1595       4.9468      0.00000
   1596       4.9468      0.00000
   1597       4.9527      0.00000
   1598       4.9565      0.00000
   1599       4.9646      0.00000
   1600       4.9672      0.00000
   1601       4.9808      0.00000
   1602       5.2086      0.00000
   1603       5.2208      0.00000
   1604       5.2391      0.00000
   1605       5.2508      0.00000
   1606       5.2895      0.00000
   1607       5.3028      0.00000
   1608       5.3187      0.00000
   1609       5.5892      0.00000
   1610       5.6106      0.00000
   1611       5.6381      0.00000
   1612       5.8556      0.00000
   1613       5.8624      0.00000
   1614       5.8799      0.00000
   1615       5.8937      0.00000
   1616       5.9965      0.00000
   1617       6.0399      0.00000
   1618       6.0812      0.00000
   1619       6.1140      0.00000
   1620       6.1152      0.00000
   1621       6.1330      0.00000
   1622       6.1599      0.00000
   1623       6.1863      0.00000
   1624       6.2317      0.00000
   1625       6.2584      0.00000
   1626       6.3219      0.00000
   1627       6.3292      0.00000
   1628       6.3415      0.00000
   1629       6.3756      0.00000
   1630       6.5253      0.00000
   1631       6.5432      0.00000
   1632       6.5766      0.00000
   1633       6.5876      0.00000
   1634       6.5905      0.00000
   1635       6.6046      0.00000
   1636       6.6133      0.00000
   1637       6.6302      0.00000
   1638       6.6430      0.00000
   1639       6.6463      0.00000
   1640       6.6805      0.00000
   1641       6.7276      0.00000
   1642       6.7636      0.00000
   1643       6.7821      0.00000
   1644       6.8209      0.00000
   1645       6.8246      0.00000
   1646       6.8349      0.00000
   1647       6.8450      0.00000
   1648       6.8552      0.00000
   1649       6.8745      0.00000
   1650       6.8832      0.00000
   1651       6.8962      0.00000
   1652       6.9361      0.00000
   1653       6.9488      0.00000
   1654       6.9735      0.00000
   1655       6.9777      0.00000
   1656       7.0002      0.00000
   1657       7.0025      0.00000
   1658       7.0105      0.00000
   1659       7.0218      0.00000
   1660       7.0364      0.00000
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   1662       7.0466      0.00000
   1663       7.0607      0.00000
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   1700       7.4018      0.00000
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   1714       7.6775      0.00000
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   1732       7.8133      0.00000
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   1735       7.8308      0.00000
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   1738       7.8490      0.00000
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 k-point     4 :      -0.2500   -0.2500    0.2500
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     23     -49.6539      1.00000
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     27     -49.6431      1.00000
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   1409       3.6022      0.00000
   1410       3.6181      0.00000
   1411       3.6423      0.00000
   1412       3.6452      0.00000
   1413       3.6626      0.00000
   1414       3.6667      0.00000
   1415       3.6671      0.00000
   1416       3.6783      0.00000
   1417       3.6817      0.00000
   1418       3.6932      0.00000
   1419       3.6934      0.00000
   1420       3.7127      0.00000
   1421       3.7165      0.00000
   1422       3.7199      0.00000
   1423       3.7328      0.00000
   1424       3.7337      0.00000
   1425       3.7410      0.00000
   1426       3.7506      0.00000
   1427       3.7557      0.00000
   1428       3.7613      0.00000
   1429       3.7731      0.00000
   1430       3.7746      0.00000
   1431       3.7825      0.00000
   1432       3.7864      0.00000
   1433       3.7933      0.00000
   1434       3.8041      0.00000
   1435       3.8041      0.00000
   1436       3.8094      0.00000
   1437       3.8158      0.00000
   1438       3.8209      0.00000
   1439       3.8308      0.00000
   1440       3.8382      0.00000
   1441       3.8461      0.00000
   1442       3.8526      0.00000
   1443       3.8573      0.00000
   1444       3.8585      0.00000
   1445       3.8706      0.00000
   1446       3.8780      0.00000
   1447       3.8858      0.00000
   1448       3.8971      0.00000
   1449       3.9027      0.00000
   1450       3.9054      0.00000
   1451       3.9158      0.00000
   1452       3.9396      0.00000
   1453       3.9621      0.00000
   1454       3.9723      0.00000
   1455       3.9853      0.00000
   1456       3.9863      0.00000
   1457       3.9913      0.00000
   1458       4.0013      0.00000
   1459       4.0038      0.00000
   1460       4.0083      0.00000
   1461       4.0113      0.00000
   1462       4.0149      0.00000
   1463       4.0260      0.00000
   1464       4.0288      0.00000
   1465       4.0349      0.00000
   1466       4.0413      0.00000
   1467       4.0519      0.00000
   1468       4.0579      0.00000
   1469       4.0731      0.00000
   1470       4.0794      0.00000
   1471       4.0840      0.00000
   1472       4.0847      0.00000
   1473       4.0911      0.00000
   1474       4.0924      0.00000
   1475       4.1033      0.00000
   1476       4.1057      0.00000
   1477       4.1122      0.00000
   1478       4.1126      0.00000
   1479       4.1205      0.00000
   1480       4.1231      0.00000
   1481       4.1282      0.00000
   1482       4.1291      0.00000
   1483       4.1323      0.00000
   1484       4.1374      0.00000
   1485       4.1392      0.00000
   1486       4.1426      0.00000
   1487       4.1446      0.00000
   1488       4.1485      0.00000
   1489       4.1521      0.00000
   1490       4.1572      0.00000
   1491       4.1573      0.00000
   1492       4.1589      0.00000
   1493       4.1635      0.00000
   1494       4.1679      0.00000
   1495       4.1698      0.00000
   1496       4.1739      0.00000
   1497       4.1757      0.00000
   1498       4.1783      0.00000
   1499       4.1797      0.00000
   1500       4.1829      0.00000
   1501       4.1915      0.00000
   1502       4.1940      0.00000
   1503       4.1983      0.00000
   1504       4.2005      0.00000
   1505       4.2025      0.00000
   1506       4.2132      0.00000
   1507       4.2133      0.00000
   1508       4.2197      0.00000
   1509       4.2211      0.00000
   1510       4.2245      0.00000
   1511       4.2306      0.00000
   1512       4.2351      0.00000
   1513       4.2413      0.00000
   1514       4.2475      0.00000
   1515       4.2494      0.00000
   1516       4.2530      0.00000
   1517       4.2583      0.00000
   1518       4.2659      0.00000
   1519       4.2677      0.00000
   1520       4.2747      0.00000
   1521       4.2755      0.00000
   1522       4.2854      0.00000
   1523       4.2922      0.00000
   1524       4.3044      0.00000
   1525       4.3065      0.00000
   1526       4.3178      0.00000
   1527       4.3269      0.00000
   1528       4.3296      0.00000
   1529       4.3311      0.00000
   1530       4.3383      0.00000
   1531       4.3505      0.00000
   1532       4.3592      0.00000
   1533       4.3606      0.00000
   1534       4.3716      0.00000
   1535       4.3801      0.00000
   1536       4.3920      0.00000
   1537       4.3939      0.00000
   1538       4.4002      0.00000
   1539       4.4044      0.00000
   1540       4.4086      0.00000
   1541       4.4094      0.00000
   1542       4.4162      0.00000
   1543       4.4179      0.00000
   1544       4.4197      0.00000
   1545       4.4229      0.00000
   1546       4.4296      0.00000
   1547       4.4367      0.00000
   1548       4.4389      0.00000
   1549       4.4415      0.00000
   1550       4.4451      0.00000
   1551       4.4493      0.00000
   1552       4.4680      0.00000
   1553       4.5172      0.00000
   1554       4.5296      0.00000
   1555       4.5354      0.00000
   1556       4.5466      0.00000
   1557       4.5469      0.00000
   1558       4.5563      0.00000
   1559       4.5673      0.00000
   1560       4.5714      0.00000
   1561       4.5739      0.00000
   1562       4.5824      0.00000
   1563       4.5965      0.00000
   1564       4.6016      0.00000
   1565       4.6159      0.00000
   1566       4.6180      0.00000
   1567       4.6248      0.00000
   1568       4.6406      0.00000
   1569       4.6464      0.00000
   1570       4.6541      0.00000
   1571       4.6664      0.00000
   1572       4.6713      0.00000
   1573       4.6871      0.00000
   1574       4.6958      0.00000
   1575       4.6963      0.00000
   1576       4.7034      0.00000
   1577       4.7249      0.00000
   1578       4.7273      0.00000
   1579       4.7301      0.00000
   1580       4.7435      0.00000
   1581       4.7486      0.00000
   1582       4.7510      0.00000
   1583       4.7533      0.00000
   1584       4.7715      0.00000
   1585       4.8297      0.00000
   1586       4.8298      0.00000
   1587       4.8527      0.00000
   1588       4.8620      0.00000
   1589       4.8697      0.00000
   1590       4.8877      0.00000
   1591       4.8894      0.00000
   1592       4.8896      0.00000
   1593       4.9074      0.00000
   1594       4.9389      0.00000
   1595       4.9456      0.00000
   1596       4.9519      0.00000
   1597       4.9542      0.00000
   1598       4.9585      0.00000
   1599       4.9662      0.00000
   1600       4.9694      0.00000
   1601       5.0150      0.00000
   1602       5.2055      0.00000
   1603       5.2269      0.00000
   1604       5.2364      0.00000
   1605       5.2505      0.00000
   1606       5.2922      0.00000
   1607       5.2970      0.00000
   1608       5.3240      0.00000
   1609       5.5967      0.00000
   1610       5.6020      0.00000
   1611       5.6436      0.00000
   1612       5.8436      0.00000
   1613       5.8594      0.00000
   1614       5.8848      0.00000
   1615       5.8904      0.00000
   1616       6.0010      0.00000
   1617       6.0357      0.00000
   1618       6.0728      0.00000
   1619       6.1109      0.00000
   1620       6.1248      0.00000
   1621       6.1391      0.00000
   1622       6.1499      0.00000
   1623       6.1801      0.00000
   1624       6.2405      0.00000
   1625       6.2541      0.00000
   1626       6.3341      0.00000
   1627       6.3374      0.00000
   1628       6.3464      0.00000
   1629       6.3823      0.00000
   1630       6.5177      0.00000
   1631       6.5413      0.00000
   1632       6.5832      0.00000
   1633       6.5835      0.00000
   1634       6.5966      0.00000
   1635       6.5981      0.00000
   1636       6.6042      0.00000
   1637       6.6171      0.00000
   1638       6.6395      0.00000
   1639       6.6435      0.00000
   1640       6.6813      0.00000
   1641       6.7407      0.00000
   1642       6.7493      0.00000
   1643       6.7933      0.00000
   1644       6.8190      0.00000
   1645       6.8224      0.00000
   1646       6.8324      0.00000
   1647       6.8512      0.00000
   1648       6.8638      0.00000
   1649       6.8696      0.00000
   1650       6.8833      0.00000
   1651       6.9022      0.00000
   1652       6.9302      0.00000
   1653       6.9676      0.00000
   1654       6.9771      0.00000
   1655       6.9802      0.00000
   1656       6.9910      0.00000
   1657       7.0058      0.00000
   1658       7.0105      0.00000
   1659       7.0180      0.00000
   1660       7.0269      0.00000
   1661       7.0417      0.00000
   1662       7.0423      0.00000
   1663       7.0540      0.00000
   1664       7.0583      0.00000
   1665       7.0756      0.00000
   1666       7.0767      0.00000
   1667       7.0875      0.00000
   1668       7.0968      0.00000
   1669       7.1056      0.00000
   1670       7.1075      0.00000
   1671       7.1117      0.00000
   1672       7.1244      0.00000
   1673       7.1300      0.00000
   1674       7.1363      0.00000
   1675       7.2297      0.00000
   1676       7.2407      0.00000
   1677       7.2547      0.00000
   1678       7.2570      0.00000
   1679       7.2684      0.00000
   1680       7.2802      0.00000
   1681       7.2813      0.00000
   1682       7.2830      0.00000
   1683       7.2889      0.00000
   1684       7.2951      0.00000
   1685       7.3042      0.00000
   1686       7.3069      0.00000
   1687       7.3155      0.00000
   1688       7.3266      0.00000
   1689       7.3267      0.00000
   1690       7.3326      0.00000
   1691       7.3442      0.00000
   1692       7.3618      0.00000
   1693       7.3633      0.00000
   1694       7.3767      0.00000
   1695       7.3769      0.00000
   1696       7.3839      0.00000
   1697       7.3902      0.00000
   1698       7.3907      0.00000
   1699       7.3974      0.00000
   1700       7.4009      0.00000
   1701       7.4097      0.00000
   1702       7.4146      0.00000
   1703       7.4162      0.00000
   1704       7.4276      0.00000
   1705       7.4427      0.00000
   1706       7.4456      0.00000
   1707       7.6017      0.00000
   1708       7.6032      0.00000
   1709       7.6218      0.00000
   1710       7.6355      0.00000
   1711       7.6468      0.00000
   1712       7.6638      0.00000
   1713       7.6742      0.00000
   1714       7.6836      0.00000
   1715       7.6892      0.00000
   1716       7.6939      0.00000
   1717       7.7037      0.00000
   1718       7.7086      0.00000
   1719       7.7157      0.00000
   1720       7.7169      0.00000
   1721       7.7295      0.00000
   1722       7.7358      0.00000
   1723       7.7476      0.00000
   1724       7.7673      0.00000
   1725       7.7732      0.00000
   1726       7.7776      0.00000
   1727       7.7918      0.00000
   1728       7.7976      0.00000
   1729       7.7996      0.00000
   1730       7.8068      0.00000
   1731       7.8075      0.00000
   1732       7.8118      0.00000
   1733       7.8162      0.00000
   1734       7.8232      0.00000
   1735       7.8298      0.00000
   1736       7.8370      0.00000
   1737       7.8401      0.00000
   1738       7.8516      0.00000
   1739       7.8537      0.00000
   1740       7.8653      0.00000
   1741       7.8688      0.00000
   1742       7.8694      0.00000
   1743       7.8843      0.00000
   1744       7.8909      0.00000
   1745       7.8953      0.00000
   1746       7.9046      0.00000
   1747       7.9078      0.00000
   1748       7.9165      0.00000
   1749       7.9236      0.00000
   1750       7.9430      0.00000
   1751       7.9480      0.00000
   1752       7.9561      0.00000
   1753       7.9866      0.00000
   1754       8.0157      0.00000
   1755       8.0799      0.00000
   1756       8.1173      0.00000
   1757       8.1392      0.00000
   1758       8.1469      0.00000
   1759       8.1610      0.00000
   1760       8.1667      0.00000
   1761       8.1815      0.00000
   1762       8.1965      0.00000
   1763       8.2094      0.00000
   1764       8.2122      0.00000
   1765       8.2276      0.00000
   1766       8.2405      0.00000
   1767       8.2489      0.00000
   1768       8.2619      0.00000
   1769       8.2669      0.00000
   1770       8.2702      0.00000
   1771       8.2807      0.00000
   1772       8.2902      0.00000
   1773       8.3004      0.00000
   1774       8.3074      0.00000
   1775       8.3176      0.00000
   1776       8.3240      0.00000
   1777       8.3386      0.00000
   1778       8.3447      0.00000
   1779       8.3516      0.00000
   1780       8.3555      0.00000
   1781       8.3618      0.00000
   1782       8.3760      0.00000
   1783       8.3856      0.00000
   1784       8.3931      0.00000
   1785       8.3972      0.00000
   1786       8.4050      0.00000
   1787       8.4092      0.00000
   1788       8.4160      0.00000
   1789       8.4239      0.00000
   1790       8.4298      0.00000
   1791       8.4386      0.00000
   1792       8.4407      0.00000
   1793       8.4483      0.00000
   1794       8.4560      0.00000
   1795       8.4605      0.00000
   1796       8.4649      0.00000
   1797       8.4736      0.00000
   1798       8.4791      0.00000
   1799       8.4877      0.00000
   1800       8.4930      0.00000
   1801       8.5003      0.00000
   1802       8.5046      0.00000
   1803       8.5068      0.00000
   1804       8.5196      0.00000
   1805       8.5350      0.00000
   1806       8.5429      0.00000
   1807       8.5512      0.00000
   1808       8.5595      0.00000
   1809       8.5704      0.00000
   1810       8.5747      0.00000
   1811       8.5793      0.00000
   1812       8.5889      0.00000
   1813       8.6055      0.00000
   1814       8.6120      0.00000
   1815       8.6213      0.00000
   1816       8.6306      0.00000
   1817       8.6430      0.00000
   1818       8.6537      0.00000
   1819       8.6652      0.00000
   1820       8.6733      0.00000
   1821       8.6821      0.00000
   1822       8.6954      0.00000
   1823       8.7001      0.00000
   1824       8.7122      0.00000
   1825       8.7253      0.00000
   1826       8.7311      0.00000
   1827       8.7379      0.00000
   1828       8.7458      0.00000
   1829       8.7571      0.00000
   1830       8.7712      0.00000
   1831       8.7768      0.00000
   1832       8.7849      0.00000
   1833       8.8004      0.00000
   1834       8.8068      0.00000
   1835       8.8252      0.00000
   1836       8.8404      0.00000
   1837       8.8494      0.00000
   1838       8.8603      0.00000
   1839       8.8647      0.00000
   1840       8.8759      0.00000
   1841       8.8834      0.00000
   1842       8.8935      0.00000
   1843       8.9016      0.00000
   1844       8.9098      0.00000
   1845       8.9172      0.00000
   1846       8.9236      0.00000
   1847       8.9353      0.00000
   1848       8.9512      0.00000
   1849       8.9578      0.00000
   1850       8.9723      0.00000
   1851       8.9771      0.00000
   1852       8.9868      0.00000
   1853       8.9939      0.00000
   1854       9.0133      0.00000
   1855       9.0181      0.00000
   1856       9.0310      0.00000
   1857       9.0395      0.00000
   1858       9.0456      0.00000
   1859       9.0494      0.00000
   1860       9.0651      0.00000
   1861       9.0762      0.00000
   1862       9.0852      0.00000
   1863       9.0917      0.00000
   1864       9.0999      0.00000
   1865       9.1075      0.00000
   1866       9.1193      0.00000
   1867       9.1262      0.00000
   1868       9.1366      0.00000
   1869       9.1395      0.00000
   1870       9.1488      0.00000
   1871       9.1568      0.00000
   1872       9.1678      0.00000
   1873       9.1781      0.00000
   1874       9.1809      0.00000
   1875       9.1901      0.00000
   1876       9.2005      0.00000
   1877       9.2180      0.00000
   1878       9.2241      0.00000
   1879       9.2329      0.00000
   1880       9.2504      0.00000
   1881       9.2561      0.00000
   1882       9.2692      0.00000
   1883       9.2783      0.00000
   1884       9.2926      0.00000
   1885       9.3018      0.00000
   1886       9.3194      0.00000
   1887       9.3281      0.00000
   1888       9.3431      0.00000
   1889       9.3548      0.00000
   1890       9.3735      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.770   0.013   0.011   6.328  -0.005  -0.004   0.001  -0.002
  0.013 -49.770   0.012  -0.005   6.328  -0.005  -0.007   0.018
  0.011   0.012 -49.771  -0.004  -0.005   6.329  -0.007   0.017
  6.328  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.328  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.329   0.001   0.001   4.601   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.556
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.765   0.013   0.010   6.327  -0.005  -0.004   0.001  -0.002
  0.013 -49.764   0.011  -0.005   6.327  -0.005  -0.008   0.020
  0.010   0.011 -49.765  -0.004  -0.005   6.327  -0.007   0.018
  6.327  -0.005  -0.004   4.605   0.001   0.001  -0.000   0.000
 -0.005   6.327  -0.005   0.001   4.605   0.001   0.000  -0.000
 -0.004  -0.005   6.327   0.001   0.001   4.605   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.951  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.061   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.010   0.009   0.803   0.012   0.010   0.014   0.003   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.003   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.028
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.280
    2        0.138   6.089   0.056   6.283
    3        0.137   6.088   0.055   6.280
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.057   6.284
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.057   6.284
    9        2.032   5.860   0.258   8.150
   10        2.032   5.861   0.260   8.153
   11        2.032   5.861   0.258   8.151
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.151
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.151
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.033   5.862   0.269   8.164
   19        2.033   5.863   0.271   8.167
   20        2.033   5.862   0.269   8.164
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.264   8.158
   26        2.033   5.862   0.266   8.161
   27        2.033   5.861   0.264   8.158
   28        2.033   5.862   0.266   8.161
   29        2.033   5.862   0.269   8.164
   30        2.033   5.862   0.267   8.162
   31        2.033   5.862   0.269   8.165
   32        2.033   5.862   0.267   8.162
   33        2.034   5.866   0.277   8.178
   34        2.035   5.867   0.278   8.180
   35        2.034   5.867   0.277   8.178
   36        2.035   5.867   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.036   5.867   0.280   8.182
   39        2.036   5.867   0.280   8.183
   40        2.036   5.867   0.280   8.182
   41        2.038   5.868   0.297   8.202
   42        2.037   5.868   0.296   8.202
   43        2.038   5.868   0.297   8.203
   44        2.037   5.868   0.296   8.202
   45        2.037   5.869   0.299   8.205
   46        2.037   5.868   0.295   8.200
   47        2.037   5.869   0.298   8.204
   48        2.037   5.868   0.294   8.200
   49        2.037   5.868   0.291   8.196
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.291   8.196
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.037   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.037   5.867   0.289   8.193
   57        2.036   5.867   0.287   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.287   8.191
   60        2.036   5.868   0.288   8.193
   61        2.037   5.868   0.292   8.198
   62        2.036   5.867   0.288   8.191
   63        2.037   5.868   0.292   8.198
   64        2.036   5.867   0.288   8.191
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.798  12.527
   67        0.328   6.403   5.796  12.527
   68        0.328   6.401   5.798  12.527
   69        0.328   6.402   5.796  12.527
   70        0.323   6.393   5.815  12.530
   71        0.328   6.402   5.796  12.527
   72        0.323   6.392   5.815  12.529
   73        0.328   6.404   5.795  12.526
   74        0.323   6.394   5.810  12.527
   75        0.328   6.404   5.795  12.527
   76        0.323   6.395   5.810  12.528
   77        0.329   6.404   5.795  12.528
   78        0.329   6.404   5.796  12.528
   79        0.329   6.404   5.795  12.527
   80        0.329   6.404   5.796  12.528
   81        0.326   6.398   5.816  12.540
   82        0.330   6.406   5.800  12.536
   83        0.326   6.398   5.816  12.540
   84        0.330   6.406   5.800  12.536
   85        0.330   6.406   5.800  12.537
   86        0.330   6.406   5.799  12.535
   87        0.330   6.406   5.800  12.537
   88        0.330   6.406   5.800  12.535
   89        0.319   6.387   5.814  12.520
   90        0.327   6.401   5.793  12.520
   91        0.319   6.387   5.813  12.519
   92        0.327   6.401   5.793  12.520
   93        0.326   6.400   5.792  12.519
   94        0.326   6.400   5.791  12.517
   95        0.326   6.400   5.792  12.519
   96        0.326   6.400   5.791  12.517
   97        0.325   6.396   5.793  12.514
   98        0.324   6.395   5.795  12.513
   99        0.325   6.396   5.793  12.514
  100        0.324   6.394   5.795  12.513
  101        0.324   6.393   5.796  12.513
  102        0.324   6.394   5.796  12.513
  103        0.324   6.394   5.796  12.513
  104        0.324   6.394   5.796  12.514
  105        0.328   6.403   5.802  12.533
  106        0.328   6.403   5.796  12.528
  107        0.328   6.403   5.802  12.533
  108        0.328   6.403   5.796  12.527
  109        0.328   6.404   5.803  12.535
  110        0.328   6.403   5.796  12.527
  111        0.328   6.404   5.804  12.536
  112        0.328   6.403   5.796  12.528
  113        0.323   6.390   5.787  12.500
  114        0.320   6.386   5.796  12.501
  115        0.323   6.390   5.787  12.500
  116        0.320   6.386   5.796  12.502
  117        0.323   6.390   5.787  12.500
  118        0.320   6.384   5.794  12.498
  119        0.323   6.390   5.787  12.500
  120        0.319   6.384   5.794  12.497
  121        0.323   6.390   5.789  12.502
  122        0.322   6.390   5.787  12.500
  123        0.323   6.391   5.789  12.502
  124        0.323   6.390   5.787  12.500
  125        0.317   6.380   5.803  12.500
  126        0.323   6.391   5.790  12.503
  127        0.317   6.380   5.803  12.500
  128        0.323   6.391   5.790  12.503
  129        0.353   0.446   0.000   0.799
  130        0.353   0.446   0.000   0.799
  131        0.353   0.446   0.000   0.799
  132        0.353   0.446   0.000   0.799
  133        0.353   0.446   0.000   0.799
  134        0.353   0.445   0.000   0.798
  135        0.353   0.446   0.000   0.799
  136        0.353   0.445   0.000   0.798
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.789
  139        0.350   0.438   0.000   0.789
  140        0.350   0.439   0.000   0.789
  141        0.350   0.438   0.000   0.788
  142        0.351   0.439   0.000   0.789
  143        0.350   0.438   0.000   0.788
  144        0.351   0.439   0.000   0.789
  145        0.352   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.353   0.445   0.000   0.798
  148        0.352   0.445   0.000   0.797
  149        0.353   0.445   0.000   0.798
  150        0.352   0.445   0.000   0.797
  151        0.353   0.446   0.000   0.799
  152        0.353   0.445   0.000   0.798
  153        0.353   0.446   0.000   0.799
  154        0.353   0.445   0.000   0.798
  155        0.354   0.447   0.000   0.801
  156        0.353   0.446   0.000   0.799
  157        0.354   0.447   0.000   0.801
  158        0.353   0.446   0.000   0.799
  159        1.548   3.414   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.414   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.420   0.000   4.968
  165        1.548   3.417   0.000   4.965
  166        1.548   3.420   0.000   4.968
  167        1.553   3.429   0.000   4.982
  168        1.553   3.428   0.000   4.981
  169        1.553   3.430   0.000   4.983
  170        1.553   3.428   0.000   4.981
  171        1.553   3.429   0.000   4.983
  172        1.553   3.428   0.000   4.981
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.018
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.452   0.000   5.015
  180        1.563   3.454   0.000   5.017
  181        1.564   3.452   0.000   5.015
  182        1.563   3.454   0.000   5.018
  183        1.558   3.518   0.000   5.076
  184        1.558   3.520   0.000   5.078
  185        1.558   3.518   0.000   5.076
  186        1.558   3.520   0.000   5.078
  187        1.558   3.521   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.446   0.000   5.008
  193        1.562   3.448   0.000   5.010
  194        1.562   3.447   0.000   5.009
  195        1.562   3.449   0.000   5.011
  196        1.562   3.447   0.000   5.009
  197        1.562   3.449   0.000   5.011
  198        1.562   3.447   0.000   5.009
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.515   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.515   0.000   5.072
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.077
  208        1.558   3.521   0.000   5.080
  209        1.559   3.519   0.000   5.077
  210        1.558   3.521   0.000   5.080
  211        1.558   3.523   0.000   5.082
  212        1.558   3.521   0.000   5.080
  213        1.558   3.523   0.000   5.082
  214        1.558   3.521   0.000   5.080
  215        1.570   3.471   0.000   5.041
  216        1.558   3.519   0.000   5.076
  217        1.570   3.471   0.000   5.041
  218        1.558   3.519   0.000   5.076
  219        1.558   3.521   0.000   5.079
  220        1.558   3.519   0.000   5.077
  221        1.558   3.521   0.000   5.079
  222        1.558   3.519   0.000   5.077
  223        1.556   3.514   0.000   5.070
  224        1.556   3.512   0.000   5.069
  225        1.556   3.514   0.000   5.070
  226        1.556   3.512   0.000   5.069
  227        1.556   3.510   0.000   5.067
  228        1.556   3.513   0.000   5.069
  229        1.556   3.510   0.000   5.067
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.075
  232        1.557   3.516   0.000   5.073
  233        1.557   3.518   0.000   5.075
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.016
  240        1.564   3.452   0.000   5.016
  241        1.564   3.452   0.000   5.015
  242        1.564   3.452   0.000   5.016
  243        1.563   3.452   0.000   5.016
  244        1.564   3.454   0.000   5.017
  245        1.563   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.018
  247        1.558   3.524   0.000   5.082
  248        1.558   3.522   0.000   5.080
  249        1.558   3.524   0.000   5.082
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.521   0.000   5.079
  253        1.558   3.523   0.000   5.081
  254        1.558   3.521   0.000   5.079
  255        1.562   3.451   0.000   5.013
  256        1.562   3.449   0.000   5.011
  257        1.562   3.451   0.000   5.013
  258        1.562   3.449   0.000   5.011
  259        1.562   3.452   0.000   5.014
  260        1.562   3.450   0.000   5.012
  261        1.562   3.452   0.000   5.014
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.073
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.077
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.077
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.010
  280        1.558   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.010
  282        1.558   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.456   0.000   5.013
  285        1.558   3.453   0.000   5.011
  286        1.557   3.456   0.000   5.013
  287        1.562   3.441   0.000   5.003
  288        1.562   3.441   0.000   5.003
  289        1.562   3.441   0.000   5.003
  290        1.562   3.441   0.000   5.003
  291        1.562   3.438   0.000   5.000
  292        1.562   3.441   0.000   5.004
  293        1.562   3.438   0.000   5.001
  294        1.562   3.441   0.000   5.004
  295        1.558   3.511   0.000   5.069
  296        1.558   3.513   0.000   5.070
  297        1.558   3.511   0.000   5.069
  298        1.558   3.513   0.000   5.070
  299        1.558   3.513   0.000   5.070
  300        1.558   3.513   0.000   5.071
  301        1.558   3.513   0.000   5.070
  302        1.558   3.513   0.000   5.071
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.525   0.000   5.082
  308        1.557   3.521   0.000   5.078
  309        1.557   3.525   0.000   5.082
  310        1.557   3.521   0.000   5.078
  311        1.557   3.450   0.000   5.007
  312        1.557   3.452   0.000   5.009
  313        1.557   3.450   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.451   0.000   5.008
  317        1.557   3.452   0.000   5.009
  318        1.557   3.450   0.000   5.007
  319        1.563   3.447   0.000   5.010
  320        1.563   3.443   0.000   5.005
  321        1.563   3.448   0.000   5.010
  322        1.563   3.443   0.000   5.005
  323        1.563   3.443   0.000   5.006
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.512   0.000   5.070
  328        1.558   3.512   0.000   5.070
  329        1.558   3.512   0.000   5.070
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.069
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.046
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.510   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.510   0.000   5.062
  348        1.552   3.511   0.000   5.063
  349        1.552   3.510   0.000   5.062
  350        1.552   3.511   0.000   5.063
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.065
  353        1.557   3.509   0.000   5.065
  354        1.557   3.507   0.000   5.065
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.513   0.000   5.070
  360        1.558   3.512   0.000   5.069
  361        1.558   3.513   0.000   5.070
  362        1.558   3.512   0.000   5.069
  363        1.570   3.468   0.000   5.038
  364        1.558   3.512   0.000   5.069
  365        1.570   3.468   0.000   5.038
  366        1.558   3.512   0.000   5.069
  367        2.261   6.287   1.997  10.545
  368        2.261   6.287   1.997  10.544
--------------------------------------------------
tot        475.0941537.666 391.0492403.808
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.022
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.022
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.777   3.871
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.776   3.870
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.789   3.883
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.833   3.928
   78        0.017   0.078   3.831   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.831   3.927
   81        0.018   0.075   3.783   3.876
   82        0.017   0.077   3.826   3.920
   83        0.018   0.075   3.783   3.876
   84        0.017   0.077   3.826   3.920
   85        0.017   0.077   3.826   3.920
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.920
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.774   3.865
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.864
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.836   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.836   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.828   3.924
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.828   3.924
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.080   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.850   3.954
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.935
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.346   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.346   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.187
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.342
  193        0.013   0.329   0.000   0.342
  194        0.013   0.329   0.000   0.342
  195        0.013   0.329   0.000   0.342
  196        0.013   0.329   0.000   0.342
  197        0.013   0.329   0.000   0.342
  198        0.013   0.329   0.000   0.342
  199        0.008   0.178   0.000   0.186
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.182   0.000   0.190
  207        0.007   0.192   0.000   0.199
  208        0.008   0.182   0.000   0.189
  209        0.007   0.192   0.000   0.199
  210        0.008   0.182   0.000   0.189
  211        0.008   0.183   0.000   0.191
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.191
  214        0.008   0.183   0.000   0.191
  215        0.007   0.108   0.000   0.115
  216        0.008   0.178   0.000   0.185
  217        0.007   0.108   0.000   0.115
  218        0.008   0.178   0.000   0.185
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.170   0.000   0.177
  228        0.007   0.166   0.000   0.172
  229        0.007   0.170   0.000   0.177
  230        0.007   0.166   0.000   0.172
  231        0.007   0.173   0.000   0.181
  232        0.007   0.173   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.173   0.000   0.181
  235        0.006   0.111   0.000   0.118
  236        0.007   0.175   0.000   0.182
  237        0.006   0.111   0.000   0.118
  238        0.007   0.175   0.000   0.182
  239        0.014   0.342   0.000   0.356
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.356
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.342   0.000   0.356
  245        0.013   0.337   0.000   0.350
  246        0.014   0.342   0.000   0.356
  247        0.008   0.176   0.000   0.184
  248        0.008   0.182   0.000   0.189
  249        0.008   0.176   0.000   0.184
  250        0.008   0.182   0.000   0.189
  251        0.008   0.180   0.000   0.188
  252        0.008   0.183   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.183   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.331   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.183
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.180
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.181
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.175   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.321   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.321   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.318   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.318   0.000   0.331
  287        0.013   0.337   0.000   0.350
  288        0.013   0.338   0.000   0.351
  289        0.013   0.337   0.000   0.350
  290        0.013   0.338   0.000   0.351
  291        0.012   0.327   0.000   0.339
  292        0.013   0.336   0.000   0.349
  293        0.012   0.327   0.000   0.339
  294        0.013   0.336   0.000   0.349
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.183
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.183
  307        0.007   0.169   0.000   0.177
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.177
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.329
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.329
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.353
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.353
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.354
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.354
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.184
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.180   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.008   0.180   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.114
  336        0.007   0.172   0.000   0.180
  337        0.006   0.107   0.000   0.114
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.184
  356        0.007   0.177   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.177   0.000   0.184
  359        0.007   0.180   0.000   0.188
  360        0.007   0.183   0.000   0.191
  361        0.007   0.180   0.000   0.188
  362        0.007   0.183   0.000   0.191
  363        0.007   0.114   0.000   0.121
  364        0.008   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.121
  366        0.008   0.181   0.000   0.188
  367        0.006   0.010   0.108   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.875 246.083 298.345
 
    FORLOC:  cpu time    0.5089: real time    0.5082
    FORNL :  cpu time  918.6733: real time  918.7921
    STRESS:  cpu time  950.8355: real time  951.1658
    FORCOR:  cpu time    1.4628: real time    1.4704
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9068.02422  9068.02422  9068.02422
  Ewald  -56765.18671-56993.51171-56977.57633  -584.94054  -791.24248  -734.01035
  Hartree 41237.84833 41097.87379 40902.82919  -339.33132  -588.48881  -512.61671
  E(xc)  -15306.67599-15307.66270-15305.91073    -0.85929    -0.82087    -0.90002
  Local  -26574.89190-26200.25738-26023.87212   916.82079  1378.35918  1244.00388
  n-local -8762.14638 -8766.55768 -8762.11048    -0.00407     2.76713     0.33654
  augment 12432.12297 12425.81523 12431.97079     0.64813    -1.39947    -1.76262
  Kinetic 44671.16482 44676.59873 44666.95080     7.74742     0.78904     5.28812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.25936     0.32251     0.30534     0.08112    -0.03627     0.33883
  in kB       0.07127     0.08862     0.08390     0.02229    -0.00997     0.09311
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5830.55
      direct lattice vectors                 reciprocal lattice vectors
    18.011059444 -0.065258696 -0.103025288     0.055524014  0.000204993  0.000319654
    -0.065567722 17.945609110 -0.119341657     0.000204030  0.055727144  0.000370026
    -0.103419658 -0.119410242 18.040620877     0.000318433  0.000369815  0.055434738

  length of vectors
    18.011472321 17.946125706 18.041312482     0.055525312  0.055728746  0.055436886


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.575E+02 0.113E+03   -.152E+03 -.576E+02 -.111E+03   -.162E+01 0.125E+00 -.172E+01
   0.158E+03 0.546E+02 0.963E+02   -.156E+03 -.548E+02 -.946E+02   -.180E+01 0.251E+00 -.169E+01
   0.154E+03 0.575E+02 0.113E+03   -.152E+03 -.576E+02 -.111E+03   -.161E+01 0.125E+00 -.171E+01
   0.158E+03 0.547E+02 0.962E+02   -.156E+03 -.550E+02 -.945E+02   -.180E+01 0.250E+00 -.169E+01
   0.140E+03 0.550E+02 0.127E+03   -.139E+03 -.554E+02 -.125E+03   -.171E+01 0.388E+00 -.183E+01
   0.138E+03 0.627E+02 0.731E+02   -.136E+03 -.627E+02 -.711E+02   -.200E+01 -.229E-01 -.195E+01
   0.140E+03 0.553E+02 0.127E+03   -.139E+03 -.557E+02 -.125E+03   -.171E+01 0.382E+00 -.181E+01
   0.138E+03 0.628E+02 0.731E+02   -.136E+03 -.628E+02 -.711E+02   -.198E+01 -.197E-01 -.193E+01
   -.816E+02 -.655E+02 0.154E+03   0.805E+02 0.639E+02 -.152E+03   0.115E+01 0.155E+01 -.223E+01
   -.799E+02 -.730E+02 0.899E+02   0.785E+02 0.713E+02 -.876E+02   0.132E+01 0.165E+01 -.233E+01
   -.815E+02 -.656E+02 0.154E+03   0.803E+02 0.641E+02 -.152E+03   0.115E+01 0.155E+01 -.223E+01
   -.798E+02 -.736E+02 0.898E+02   0.785E+02 0.719E+02 -.875E+02   0.133E+01 0.165E+01 -.233E+01
   -.939E+02 -.676E+02 0.137E+03   0.928E+02 0.659E+02 -.135E+03   0.115E+01 0.168E+01 -.227E+01
   -.934E+02 -.658E+02 0.118E+03   0.922E+02 0.643E+02 -.116E+03   0.124E+01 0.159E+01 -.221E+01
   -.941E+02 -.676E+02 0.137E+03   0.929E+02 0.659E+02 -.135E+03   0.115E+01 0.168E+01 -.227E+01
   -.936E+02 -.659E+02 0.118E+03   0.924E+02 0.644E+02 -.116E+03   0.124E+01 0.159E+01 -.221E+01
   -.105E+03 0.160E+03 -.942E+02   0.103E+03 -.158E+03 0.939E+02   0.210E+01 -.173E+01 0.359E+00
   -.128E+03 0.122E+03 -.686E+02   0.126E+03 -.120E+03 0.680E+02   0.213E+01 -.212E+01 0.592E+00
   -.106E+03 0.160E+03 -.940E+02   0.104E+03 -.159E+03 0.936E+02   0.210E+01 -.174E+01 0.355E+00
   -.128E+03 0.122E+03 -.687E+02   0.126E+03 -.120E+03 0.681E+02   0.212E+01 -.212E+01 0.592E+00
   -.140E+03 0.126E+03 -.800E+02   0.138E+03 -.124E+03 0.793E+02   0.203E+01 -.224E+01 0.711E+00
   -.135E+03 0.124E+03 -.745E+02   0.133E+03 -.122E+03 0.738E+02   0.212E+01 -.214E+01 0.684E+00
   -.140E+03 0.127E+03 -.801E+02   0.138E+03 -.124E+03 0.794E+02   0.204E+01 -.224E+01 0.707E+00
   -.135E+03 0.124E+03 -.745E+02   0.132E+03 -.122E+03 0.738E+02   0.212E+01 -.214E+01 0.682E+00
   0.166E+03 -.482E+02 -.137E+03   -.165E+03 0.468E+02 0.135E+03   -.134E+01 0.139E+01 0.214E+01
   0.160E+03 -.452E+02 -.130E+03   -.158E+03 0.440E+02 0.128E+03   -.161E+01 0.124E+01 0.207E+01
   0.166E+03 -.487E+02 -.137E+03   -.165E+03 0.473E+02 0.135E+03   -.134E+01 0.140E+01 0.214E+01
   0.160E+03 -.453E+02 -.130E+03   -.158E+03 0.441E+02 0.128E+03   -.161E+01 0.124E+01 0.208E+01
   0.120E+03 -.664E+02 -.156E+03   -.119E+03 0.656E+02 0.154E+03   -.146E+01 0.871E+00 0.192E+01
   0.149E+03 -.426E+02 -.125E+03   -.148E+03 0.414E+02 0.123E+03   -.162E+01 0.126E+01 0.206E+01
   0.120E+03 -.664E+02 -.157E+03   -.119E+03 0.656E+02 0.155E+03   -.146E+01 0.873E+00 0.192E+01
   0.149E+03 -.427E+02 -.125E+03   -.148E+03 0.414E+02 0.123E+03   -.162E+01 0.126E+01 0.206E+01
   0.113E+03 0.801E+02 0.109E+03   -.111E+03 -.792E+02 -.108E+03   -.104E+01 -.913E+00 -.797E+00
   0.680E+02 0.930E+02 0.821E+02   -.665E+02 -.918E+02 -.811E+02   -.151E+01 -.118E+01 -.959E+00
   0.113E+03 0.799E+02 0.109E+03   -.112E+03 -.790E+02 -.108E+03   -.104E+01 -.906E+00 -.791E+00
   0.680E+02 0.930E+02 0.820E+02   -.665E+02 -.918E+02 -.811E+02   -.151E+01 -.118E+01 -.959E+00
   0.391E+02 0.907E+02 0.940E+02   -.374E+02 -.895E+02 -.930E+02   -.170E+01 -.119E+01 -.996E+00
   0.522E+02 0.927E+02 0.842E+02   -.507E+02 -.915E+02 -.832E+02   -.149E+01 -.116E+01 -.995E+00
   0.389E+02 0.909E+02 0.939E+02   -.372E+02 -.897E+02 -.929E+02   -.170E+01 -.119E+01 -.100E+01
   0.520E+02 0.928E+02 0.841E+02   -.505E+02 -.916E+02 -.831E+02   -.149E+01 -.115E+01 -.996E+00
   -.610E+02 -.178E+03 0.127E+03   0.602E+02 0.177E+03 -.126E+03   0.859E+00 0.182E+01 -.187E+01
   -.737E+02 -.182E+03 0.115E+03   0.731E+02 0.181E+03 -.113E+03   0.639E+00 0.181E+01 -.178E+01
   -.609E+02 -.179E+03 0.128E+03   0.600E+02 0.177E+03 -.126E+03   0.860E+00 0.183E+01 -.188E+01
   -.737E+02 -.182E+03 0.115E+03   0.730E+02 0.181E+03 -.113E+03   0.641E+00 0.181E+01 -.178E+01
   -.148E+03 -.165E+03 0.145E+03   0.147E+03 0.163E+03 -.143E+03   0.268E+00 0.159E+01 -.168E+01
   -.916E+02 -.184E+03 0.116E+03   0.910E+02 0.182E+03 -.114E+03   0.642E+00 0.184E+01 -.180E+01
   -.148E+03 -.164E+03 0.144E+03   0.147E+03 0.163E+03 -.143E+03   0.270E+00 0.159E+01 -.169E+01
   -.917E+02 -.184E+03 0.116E+03   0.910E+02 0.182E+03 -.114E+03   0.646E+00 0.185E+01 -.180E+01
   -.851E+02 0.137E+03 -.623E+02   0.836E+02 -.134E+03 0.618E+02   0.147E+01 -.223E+01 0.514E+00
   -.917E+02 0.138E+03 -.962E+02   0.903E+02 -.136E+03 0.957E+02   0.143E+01 -.225E+01 0.470E+00
   -.850E+02 0.137E+03 -.623E+02   0.835E+02 -.134E+03 0.618E+02   0.147E+01 -.223E+01 0.513E+00
   -.916E+02 0.138E+03 -.963E+02   0.901E+02 -.136E+03 0.959E+02   0.143E+01 -.224E+01 0.469E+00
   -.131E+03 0.137E+03 -.534E+02   0.129E+03 -.134E+03 0.528E+02   0.134E+01 -.239E+01 0.538E+00
   -.118E+03 0.138E+03 -.106E+03   0.117E+03 -.136E+03 0.105E+03   0.126E+01 -.212E+01 0.567E+00
   -.131E+03 0.137E+03 -.531E+02   0.129E+03 -.135E+03 0.526E+02   0.134E+01 -.239E+01 0.535E+00
   -.118E+03 0.138E+03 -.106E+03   0.117E+03 -.136E+03 0.105E+03   0.126E+01 -.211E+01 0.573E+00
   0.789E+02 -.126E+03 -.114E+03   -.777E+02 0.125E+03 0.112E+03   -.119E+01 0.784E+00 0.220E+01
   0.633E+02 -.126E+03 -.166E+03   -.621E+02 0.125E+03 0.164E+03   -.116E+01 0.506E+00 0.224E+01
   0.788E+02 -.125E+03 -.114E+03   -.776E+02 0.125E+03 0.112E+03   -.119E+01 0.788E+00 0.219E+01
   0.634E+02 -.125E+03 -.167E+03   -.622E+02 0.125E+03 0.164E+03   -.116E+01 0.509E+00 0.224E+01
   0.344E+02 -.127E+03 -.128E+03   -.331E+02 0.126E+03 0.126E+03   -.132E+01 0.677E+00 0.213E+01
   0.412E+02 -.131E+03 -.157E+03   -.398E+02 0.130E+03 0.155E+03   -.133E+01 0.742E+00 0.211E+01
   0.346E+02 -.127E+03 -.128E+03   -.332E+02 0.126E+03 0.126E+03   -.133E+01 0.683E+00 0.213E+01
   0.414E+02 -.130E+03 -.157E+03   -.401E+02 0.130E+03 0.155E+03   -.133E+01 0.745E+00 0.211E+01
   0.134E+03 -.881E+02 0.163E+01   -.134E+03 0.888E+02 -.284E+01   -.895E+00 -.693E+00 0.121E+01
   0.153E+03 -.871E+02 -.245E+02   -.152E+03 0.877E+02 0.232E+02   -.100E+01 -.653E+00 0.127E+01
   0.135E+03 -.881E+02 0.161E+01   -.134E+03 0.887E+02 -.282E+01   -.897E+00 -.688E+00 0.121E+01
   0.153E+03 -.872E+02 -.244E+02   -.152E+03 0.879E+02 0.232E+02   -.100E+01 -.650E+00 0.127E+01
   0.113E+03 -.895E+02 0.125E+02   -.112E+03 0.902E+02 -.138E+02   -.111E+01 -.717E+00 0.127E+01
   0.283E+02 -.100E+03 -.105E+03   -.257E+02 0.999E+02 0.105E+03   -.257E+01 0.457E+00 -.189E+00
   0.113E+03 -.894E+02 0.126E+02   -.111E+03 0.901E+02 -.139E+02   -.111E+01 -.697E+00 0.127E+01
   0.283E+02 -.100E+03 -.105E+03   -.257E+02 0.998E+02 0.105E+03   -.259E+01 0.492E+00 -.196E+00
   -.806E+02 -.876E+02 0.926E+01   0.808E+02 0.887E+02 -.996E+01   -.234E+00 -.108E+01 0.727E+00
   -.623E+01 -.815E+02 -.106E+03   0.498E+01 0.835E+02 0.107E+03   0.122E+01 -.201E+01 -.117E+01
   -.806E+02 -.873E+02 0.943E+01   0.808E+02 0.884E+02 -.101E+02   -.234E+00 -.108E+01 0.734E+00
   -.650E+01 -.817E+02 -.106E+03   0.526E+01 0.837E+02 0.107E+03   0.121E+01 -.199E+01 -.116E+01
   -.100E+03 -.889E+02 -.352E+01   0.101E+03 0.901E+02 0.280E+01   -.319E+00 -.114E+01 0.712E+00
   -.115E+03 -.874E+02 -.286E+02   0.116E+03 0.886E+02 0.279E+02   -.296E+00 -.120E+01 0.681E+00
   -.100E+03 -.889E+02 -.348E+01   0.101E+03 0.900E+02 0.276E+01   -.316E+00 -.113E+01 0.713E+00
   -.115E+03 -.873E+02 -.285E+02   0.115E+03 0.885E+02 0.279E+02   -.290E+00 -.118E+01 0.679E+00
   0.763E+02 -.224E+02 0.968E+02   -.782E+02 0.219E+02 -.985E+02   0.190E+01 0.479E+00 0.167E+01
   0.806E+02 -.821E+02 -.256E+02   -.818E+02 0.829E+02 0.257E+02   0.119E+01 -.834E+00 -.122E+00
   0.760E+02 -.219E+02 0.971E+02   -.779E+02 0.214E+02 -.987E+02   0.189E+01 0.499E+00 0.166E+01
   0.804E+02 -.821E+02 -.258E+02   -.816E+02 0.830E+02 0.259E+02   0.118E+01 -.824E+00 -.123E+00
   0.862E+02 -.816E+02 0.119E+02   -.874E+02 0.824E+02 -.118E+02   0.125E+01 -.903E+00 -.101E+00
   0.852E+02 -.824E+02 -.849E+01   -.865E+02 0.834E+02 0.862E+01   0.128E+01 -.932E+00 -.139E+00
   0.864E+02 -.815E+02 0.121E+02   -.876E+02 0.824E+02 -.121E+02   0.125E+01 -.902E+00 -.103E+00
   0.853E+02 -.822E+02 -.860E+01   -.866E+02 0.831E+02 0.873E+01   0.129E+01 -.930E+00 -.136E+00
   0.959E+02 0.537E+02 0.982E+02   -.957E+02 -.519E+02 -.988E+02   -.272E+00 -.175E+01 0.657E+00
   0.816E+02 0.109E+03 -.337E+02   -.826E+02 -.109E+03 0.345E+02   0.100E+01 -.206E+00 -.706E+00
   0.959E+02 0.534E+02 0.983E+02   -.957E+02 -.517E+02 -.989E+02   -.253E+00 -.173E+01 0.655E+00
   0.816E+02 0.109E+03 -.338E+02   -.826E+02 -.109E+03 0.345E+02   0.101E+01 -.196E+00 -.700E+00
   0.871E+02 0.108E+03 0.289E+01   -.881E+02 -.108E+03 -.238E+01   0.995E+00 -.631E-01 -.518E+00
   0.873E+02 0.110E+03 -.175E+02   -.883E+02 -.110E+03 0.181E+02   0.961E+00 -.707E-01 -.642E+00
   0.871E+02 0.108E+03 0.288E+01   -.880E+02 -.108E+03 -.237E+01   0.987E+00 -.625E-01 -.519E+00
   0.873E+02 0.110E+03 -.175E+02   -.882E+02 -.110E+03 0.182E+02   0.960E+00 -.658E-01 -.640E+00
   -.657E+02 0.907E+02 0.382E+02   0.665E+02 -.920E+02 -.375E+02   -.786E+00 0.130E+01 -.664E+00
   -.669E+02 0.942E+02 -.806E+01   0.677E+02 -.954E+02 0.911E+01   -.772E+00 0.120E+01 -.104E+01
   -.654E+02 0.905E+02 0.380E+02   0.661E+02 -.918E+02 -.374E+02   -.784E+00 0.130E+01 -.669E+00
   -.670E+02 0.936E+02 -.777E+01   0.678E+02 -.948E+02 0.884E+01   -.764E+00 0.120E+01 -.105E+01
   -.109E+03 0.895E+02 0.371E+02   0.110E+03 -.908E+02 -.364E+02   -.105E+01 0.124E+01 -.722E+00
   -.113E+03 0.890E+02 -.115E+02   0.114E+03 -.904E+02 0.125E+02   -.949E+00 0.132E+01 -.101E+01
   -.109E+03 0.893E+02 0.372E+02   0.110E+03 -.906E+02 -.365E+02   -.105E+01 0.125E+01 -.722E+00
   -.113E+03 0.889E+02 -.113E+02   0.114E+03 -.903E+02 0.123E+02   -.946E+00 0.134E+01 -.103E+01
   -.515E+02 0.697E+02 0.150E+02   0.524E+02 -.704E+02 -.150E+02   -.857E+00 0.741E+00 -.164E-02
   -.900E+02 0.791E+02 0.123E+02   0.908E+02 -.801E+02 -.123E+02   -.830E+00 0.969E+00 -.262E-01
   -.511E+02 0.690E+02 0.147E+02   0.520E+02 -.697E+02 -.147E+02   -.862E+00 0.744E+00 0.551E-02
   -.899E+02 0.789E+02 0.125E+02   0.908E+02 -.799E+02 -.125E+02   -.830E+00 0.971E+00 -.239E-01
   -.153E+03 0.875E+02 0.184E+02   0.154E+03 -.882E+02 -.183E+02   -.861E+00 0.676E+00 -.796E-01
   -.117E+03 0.813E+02 0.144E+02   0.118E+03 -.822E+02 -.143E+02   -.903E+00 0.918E+00 -.719E-01
   -.153E+03 0.875E+02 0.184E+02   0.154E+03 -.882E+02 -.183E+02   -.863E+00 0.680E+00 -.749E-01
   -.117E+03 0.813E+02 0.142E+02   0.118E+03 -.822E+02 -.141E+02   -.907E+00 0.912E+00 -.653E-01
   -.210E+02 -.132E+02 0.938E+01   0.211E+02 0.142E+02 -.999E+01   -.969E-01 -.991E+00 0.643E+00
   0.653E+01 -.128E+02 -.304E+02   -.678E+01 0.135E+02 0.298E+02   0.238E+00 -.711E+00 0.636E+00
   -.210E+02 -.130E+02 0.948E+01   0.211E+02 0.140E+02 -.101E+02   -.101E+00 -.990E+00 0.644E+00
   0.663E+01 -.125E+02 -.306E+02   -.688E+01 0.133E+02 0.300E+02   0.235E+00 -.710E+00 0.641E+00
   -.520E+02 -.133E+02 0.603E+01   0.522E+02 0.143E+02 -.659E+01   -.170E+00 -.963E+00 0.573E+00
   -.771E+02 -.717E+01 -.304E+02   0.777E+02 0.785E+01 0.299E+02   -.539E+00 -.680E+00 0.405E+00
   -.519E+02 -.132E+02 0.617E+01   0.520E+02 0.141E+02 -.672E+01   -.173E+00 -.953E+00 0.564E+00
   -.769E+02 -.697E+01 -.303E+02   0.775E+02 0.764E+01 0.299E+02   -.536E+00 -.681E+00 0.404E+00
   0.660E+02 0.267E+02 0.965E+01   -.650E+02 -.273E+02 -.940E+01   -.965E+00 0.558E+00 -.242E+00
   0.501E+02 0.262E+02 -.193E+02   -.491E+02 -.268E+02 0.195E+02   -.946E+00 0.575E+00 -.215E+00
   0.659E+02 0.271E+02 0.970E+01   -.650E+02 -.276E+02 -.945E+01   -.958E+00 0.558E+00 -.242E+00
   0.503E+02 0.265E+02 -.194E+02   -.493E+02 -.271E+02 0.197E+02   -.946E+00 0.574E+00 -.211E+00
   -.157E+01 0.257E+02 0.302E+02   0.322E+01 -.263E+02 -.301E+02   -.166E+01 0.610E+00 -.123E+00
   0.318E+02 0.245E+02 -.280E+02   -.306E+02 -.251E+02 0.282E+02   -.121E+01 0.593E+00 -.163E+00
   -.159E+01 0.260E+02 0.302E+02   0.323E+01 -.266E+02 -.301E+02   -.166E+01 0.604E+00 -.122E+00
   0.315E+02 0.246E+02 -.281E+02   -.303E+02 -.252E+02 0.282E+02   -.122E+01 0.596E+00 -.158E+00
   0.580E+01 0.806E+01 0.756E+01   -.586E+01 -.811E+01 -.729E+01   0.644E-01 0.701E-01 -.311E+00
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 -----------------------------------------------------------------------------------------------
   0.468E+02 0.351E+02 0.346E+02   0.372E-11 0.536E-11 0.688E-13   -.468E+02 -.350E+02 -.344E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34359      1.41075      1.36314         0.001976      0.000161     -0.002396
      1.28227      1.34487     10.38567         0.003430     -0.001673     -0.000338
      1.31122     10.38337      1.30370        -0.000924      0.000760     -0.004025
      1.24966     10.31766     10.32585         0.002053     -0.002359      0.000813
     10.35349      1.36732      1.29055        -0.002629     -0.000427     -0.002263
     10.29194      1.31758     10.34367         0.001138     -0.002392     -0.001560
     10.32041     10.34025      1.23046        -0.000594     -0.000375      0.001451
     10.25837     10.29036     10.28388         0.006602     -0.002143     -0.002208
      7.64952      7.68801      1.26182        -0.004472      0.009975      0.002241
      7.60592      7.61583     10.32770        -0.002597      0.003441      0.004009
      7.61702     16.66083      1.20257        -0.005283      0.011000     -0.002127
      7.57332     16.58805     10.26818        -0.000990      0.002193      0.002730
     16.66087      7.64697      1.23382         0.003203      0.009274     -0.002261
     16.62640      7.58370     10.26162         0.002590      0.006404     -0.000578
     16.62761     16.61998      1.17421         0.006076      0.007755     -0.001411
     16.59320     16.55641     10.20200         0.005414      0.004980     -0.001290
      7.69872      1.20980      7.60260        -0.007530      0.012933     -0.003757
      7.69103      1.24625     16.60460        -0.005980      0.000448      0.002449
      7.66582     10.18239      7.54316        -0.006424      0.015733     -0.005957
      7.65781     10.21903     16.54468        -0.003889      0.001659      0.003045
     16.74237      1.26593      7.53892         0.010996     -0.002390     -0.009997
     16.69609      1.21355     16.55976         0.013269     -0.001736      0.007124
     16.71016     10.23871      7.47907         0.007459     -0.000290     -0.008691
     16.66368     10.18619     16.49990         0.012039     -0.001859      0.008119
      1.37229      7.60716      7.73893         0.010896      0.007972     -0.004348
      1.31272      7.54816     16.75555        -0.000487      0.010304      0.005480
      1.33964     16.57949      7.67943         0.008387      0.007671     -0.005638
      1.27971     16.52082     16.69591         0.000877      0.009924      0.006074
     10.41468      7.66794      7.70172        -0.010639     -0.007869     -0.001241
     10.32226      7.51457     16.70104         0.002480      0.002732      0.002407
     10.38179     16.64119      7.64205        -0.009483     -0.015190      0.004440
     10.28952     16.48750     16.64092         0.001748      0.001309      0.004478
      5.66281      5.83730      5.81575         0.014547      0.002365     -0.000342
      5.71878      5.72297     14.83748        -0.006375     -0.001279      0.004182
      5.63041     14.80952      5.75601         0.012271      0.001245      0.001083
      5.68617     14.69593     14.77796        -0.006328     -0.002779      0.003492
     14.78867      5.74551      5.76291        -0.004821     -0.000941      0.000623
     14.73177      5.69018     14.78702        -0.002638     -0.003194      0.000979
     14.75597     14.71903      5.70300        -0.005187     -0.004825      0.001544
     14.69881     14.66347     14.72693        -0.001602     -0.005208      0.002860
      3.03424      3.15290      5.79253         0.000145      0.005176     -0.009907
      2.98678      3.09162     14.81365         0.002231      0.001189     -0.001322
      3.00156     12.12581      5.73301         0.000572      0.006566     -0.008649
      2.95407     12.06448     14.75423         0.002113      0.001239     -0.002741
     12.14511      3.06804      5.73526        -0.012142      0.013614     -0.017276
     12.00075      3.05748     14.76741         0.006703      0.003788      0.000454
     12.11200     12.04193      5.67462        -0.013608      0.006234     -0.005770
     11.96784     12.03105     14.70772         0.005855     -0.000304     -0.000615
      3.12724      5.71344      3.01525        -0.000841     -0.003591      0.004074
      3.09130      5.64102     12.05121         0.003479     -0.005668      0.001001
      3.09444     14.68579      2.95571        -0.002383     -0.000382      0.003876
      3.05857     14.61360     11.99147         0.002395     -0.006725      0.001146
     12.16108      5.65524      2.97507         0.008314      0.006927     -0.000769
     12.10192      5.63604     12.02967         0.002824     -0.005604     -0.003858
     12.12833     14.62837      2.91587         0.008731      0.001444     -0.004821
     12.06928     14.60934     11.97010        -0.000260     -0.011080     -0.007856
      5.82599      3.07975      3.19723        -0.011657     -0.000422     -0.001454
      5.77852      2.97512     12.25792         0.006865      0.000784      0.001488
      5.79285     12.05276      3.13709        -0.008717     -0.002144      0.002073
      5.74577     11.94834     12.19822         0.004494     -0.000811      0.000683
     14.85943      3.01382      3.13387         0.000826     -0.003119      0.009338
     14.79077      2.96842     12.17166        -0.001579      0.000131      0.010405
     14.82662     11.98751      3.07422         0.001683     -0.007546      0.008463
     14.75830     11.94186     12.11238        -0.004630     -0.004715      0.004441
      2.06688      4.33608     17.97887         0.006286     -0.006527     -0.003704
      2.10487      4.39772      8.96802         0.013293      0.021674     -0.011550
      2.03413     13.30919     17.91900         0.003164     -0.012258      0.001284
      2.07216     13.37038      8.90824         0.016029      0.015420     -0.010891
     11.07292      4.29719     17.93165        -0.018077      0.004447      0.003863
     11.15872      4.35772      8.96284         0.010477      0.023045      0.006102
     11.04033     13.27081     17.87214        -0.020601      0.005328      0.002552
     11.12529     13.33102      8.90342         0.005513      0.027582     -0.002335
      6.75646      4.48798     -0.02641        -0.015610     -0.001961      0.017623
      6.66779      4.40975      9.04695        -0.027735      0.016901     -0.004676
      6.72420     13.46135     -0.08534        -0.019615     -0.006418      0.007536
      6.63467     13.38253      8.98733        -0.024991      0.009234     -0.005508
     15.75843      4.44833     -0.08028         0.005403      0.011883     -0.012609
     15.71779      4.38255      8.94606         0.007047     -0.005672      0.011599
     15.72606     13.42140     -0.14021         0.003288      0.011625     -0.010650
     15.68506     13.35598      8.88593         0.006362     -0.007710      0.016231
      8.95828      2.15333      4.31731        -0.014840      0.007990     -0.014571
      8.89519      2.12284     13.38920        -0.016749      0.006941     -0.007810
      8.92497     11.12690      4.25813        -0.016176      0.008025     -0.016764
      8.86220     11.09572     13.32914        -0.022825      0.009400     -0.005440
     17.95529      2.15154      4.31459         0.020133     -0.024467     -0.017936
     17.90150      2.08080     13.33694        -0.005615      0.005523     -0.002555
     17.92264     11.12414      4.25493         0.024103     -0.024060     -0.018561
     17.86872     11.05372     13.27695        -0.000577      0.000719      0.002918
      8.94522      6.66346      4.37934        -0.025450      0.010966      0.007995
      8.89742      6.56129     13.45261        -0.015086     -0.008748      0.012745
      8.91299     15.63635      4.31960        -0.027794      0.011215      0.004311
      8.86462     15.53391     13.39287        -0.012685     -0.007897      0.012005
     17.95046      6.58941      4.37546         0.000805      0.012462     -0.017590
     17.90108      6.53534     13.39539        -0.003145      0.008809      0.017658
     17.91761     15.56180      4.31566         0.001261      0.015245     -0.014367
     17.86835     15.50798     13.33545        -0.005437      0.007375      0.020361
      4.39841      8.91601      2.14852        -0.003595      0.001544      0.001304
      4.34602      8.83421     11.14331         0.004731     -0.014186      0.010705
      4.36606     17.88848      2.08834        -0.010824     -0.000140      0.002706
      4.31335     17.80612     11.08341         0.006655     -0.013454      0.015319
     13.39592      8.86186      2.10035         0.004370     -0.015222     -0.002965
     13.35711      8.82848     11.08934         0.003431     -0.019980      0.012689
     13.36276     17.83435      2.04103         0.006449     -0.011665     -0.002755
     13.32428     17.80116     11.02966         0.007825     -0.015881      0.009594
      4.47661      8.93608      6.67008         0.020999     -0.014127      0.000487
      4.43845      8.86381     15.68312         0.001914      0.007759      0.018302
      4.50952     -0.03816      6.72939         0.013920     -0.004161      0.001176
      4.47119     -0.10916     15.74309         0.006602      0.008293      0.016813
     13.50491      8.86836      6.60840         0.018969     -0.016146      0.021056
     13.44177      8.82490     15.63164         0.022671     -0.007481      0.008739
     13.47148     17.84120      6.54865         0.020646     -0.019601      0.022166
     13.47436     -0.14805     15.69170         0.021941     -0.008362      0.007446
      4.46486      2.19733      0.00560        -0.004184     -0.005555      0.027427
      4.38309      2.14035      9.03942        -0.015789      0.010690      0.010337
      4.43225     11.17038     -0.05397        -0.007997     -0.009088      0.025595
      4.35036     11.11369      8.98015        -0.015393      0.007816      0.009662
     13.46831      2.15053     -0.04119        -0.010183     -0.003434      0.004593
     13.41412      2.10829      8.97122        -0.014673     -0.002046     -0.003094
     13.43575     11.12387     -0.10149        -0.011135     -0.006836      0.008049
     13.38101     11.08158      8.91145        -0.011803     -0.002261     -0.004689
      2.17858     -0.03599      4.46977         0.013402     -0.000758      0.012354
      2.13980     -0.09911     13.48313         0.009916      0.012517      0.018717
      2.14610      8.93680      4.41047         0.013211      0.004074      0.011168
      2.10724      8.87382     13.42337         0.009369      0.013425      0.017130
     11.10429     17.84444      4.29695        -0.005891     -0.000019     -0.000610
     11.14159     -0.12301     13.43492         0.000008      0.008210      0.010148
     11.13799      8.87228      4.35665        -0.018827     -0.004506     -0.000111
     11.10845      8.85031     13.37521         0.003709      0.001205      0.013812
      6.69411      8.92880      4.37914         0.004711      0.010008     -0.009938
      6.63418      8.83385     13.40071        -0.005408     -0.007546     -0.004844
      6.72666     -0.04415      4.43892         0.008826      0.005865     -0.014030
      6.60152     17.80658     13.34111        -0.005304     -0.010388     -0.003132
     15.70118      8.86425      4.32770        -0.001235     -0.002728     -0.008712
     15.63810      8.80887     13.34693        -0.004683     -0.009496     -0.009659
     15.66840     17.83696      4.26819         0.001490     -0.002355     -0.008769
     15.60540     17.78164     13.28731        -0.004491     -0.009658     -0.010795
      0.00208      4.45117      2.19337         0.011300      0.011359     -0.003897
     -0.04845      4.38664     11.22829         0.000684      0.002899      0.002207
     -0.03052     13.42388      2.13372         0.008615      0.010512     -0.006919
     -0.08112     13.35931     11.16853         0.000205      0.002213     -0.000092
      9.01028      4.42026      2.14390        -0.000277      0.001946     -0.016110
      8.95360      4.35493     11.17700         0.006582      0.005564      0.017408
      8.97772     13.39329      2.08419         0.000161     -0.004781     -0.012002
      8.92048     13.32766     11.11713         0.008298      0.004914      0.016187
      8.85228      4.34716     15.69774        -0.008311     -0.016030     -0.007020
      8.81946     13.31986     15.63802        -0.007485     -0.017093     -0.007328
     17.90920      4.37383      6.62344        -0.012100     -0.013757     -0.003403
     17.85785      4.31427     15.63992        -0.006849     -0.008290     -0.001120
     17.87641     13.34649      6.56385        -0.010457     -0.014134     -0.005270
     17.82502     13.28697     15.58013        -0.006927     -0.009010     -0.002708
      4.43900      6.62706      8.91527         0.002067     -0.013722     -0.018342
      4.38616      6.59012     17.94347        -0.001432      0.009341     -0.004603
      4.40636     15.59926      8.85550         0.003363     -0.019248     -0.017704
      4.35358     15.56282     17.88394        -0.004860      0.007072     -0.007567
     13.46937      6.60233      8.88161         0.009027      0.000125     -0.011654
     13.39134      6.54843     17.89356         0.004807     -0.007249     -0.009247
     13.43632     15.57525      8.82181         0.010844     -0.004556     -0.011353
     13.35861     15.52122     17.83406         0.006815     -0.011164     -0.010535
      0.16562      0.17922      0.15328         0.008572      0.001391      0.001137
      0.11287      0.11505      9.16926        -0.001440     -0.002329      0.001275
      0.13314      9.15205      0.09369         0.008517      0.000744      0.001017
      0.08024      9.08800      9.10952        -0.001231     -0.002133      0.001513
      9.16835      0.14466      0.08658        -0.003622     -0.001481     -0.002981
      9.10968      0.08851      9.12682         0.000997     -0.002524     -0.003531
      9.13525      9.11786      0.02619        -0.002863     -0.003043      0.001823
      9.07651      9.06177      9.06759         0.002633     -0.006368     -0.008369
      4.43432      4.44828      4.46236         0.002902     -0.000406     -0.004588
      4.39841      4.36739     13.48983        -0.001048      0.002347      0.012394
      4.40183     13.42148      4.40288         0.000303     -0.004853     -0.005802
      4.36566     13.34056     13.43025        -0.001368      0.000216      0.012528
     13.47827      4.37758      4.40794        -0.001090      0.007478     -0.003799
     13.40424      4.34091     13.43913         0.001315      0.002516     -0.001399
     13.44519     13.35194      4.34837         0.002079     -0.001332     -0.003942
     13.37136     13.31446     13.37916         0.001530     -0.000063     -0.000208
      3.23069      3.22541      8.00145         0.008202     -0.005797      0.002397
      3.18745      3.15001     17.02312         0.004619     -0.001052      0.000306
      3.19814     12.19812      7.94188         0.007136     -0.005910      0.000878
      3.15461     12.12291     16.96381         0.004667     -0.001743     -0.003792
     12.23272      3.20144      7.94167        -0.004862      0.014341     -0.009610
     12.18237      3.10460     16.97947         0.009050     -0.008405     -0.009007
     12.19921     12.17474      7.88188        -0.004479      0.013288     -0.008606
     12.14877     12.07755     16.91982         0.013139     -0.011181     -0.009245
      5.63312      5.62513      8.06305         0.011637     -0.015118      0.008286
      5.59210      5.61338     17.09215        -0.007181      0.009729      0.006041
      5.60054     14.59735      8.00308         0.006586     -0.011882      0.008455
      5.55965     14.58632     17.03254        -0.007354      0.007149      0.007437
     14.65269      5.61832      8.01468         0.013167     -0.009532     -0.001812
     14.58490      5.56438     17.03501        -0.000210      0.006278      0.007373
     14.61942     14.59119      7.95429         0.012751     -0.010982      0.003702
     14.55173     14.53682     16.97496         0.000760      0.006921      0.009738
      5.63122      3.32688      0.99216         0.007006      0.003930      0.003783
      5.54546      3.26610     10.05452         0.005716      0.016403     -0.003918
      5.59847     12.29970      0.93206         0.010252      0.006250      0.008166
      5.51270     12.23903      9.99483         0.003980      0.014423      0.000820
     14.63752      3.28220      0.93558        -0.003289     -0.003962      0.005506
     14.58202      3.22810      9.96112        -0.005127     -0.011300      0.015270
     14.60505     12.25514      0.87565        -0.003714     -0.004837      0.006012
     14.54971     12.20116      9.90148        -0.009958     -0.014241      0.010889
      3.23913      5.77638      0.75877        -0.001205      0.007186     -0.019912
      3.18234      5.71860      9.78285        -0.009596      0.003932     -0.009036
      3.20611     14.74933      0.69923         0.002510      0.008378     -0.020953
      3.14971     14.69089      9.72326        -0.008480      0.003585     -0.009912
     12.24377      5.73508      0.71207        -0.002670      0.003634      0.001312
     12.22498      5.67670      9.76077         0.004493      0.001079     -0.002155
     12.21137     14.70818      0.65306        -0.004842     -0.000767     -0.002107
     12.19234     14.64965      9.70145        -0.001976     -0.006986     -0.007212
      8.06060      3.31038      3.15338         0.013307      0.004601     -0.002327
      8.00349      3.23926     12.16550        -0.003620     -0.004599     -0.001297
      8.02733     12.28365      3.09348         0.017668      0.000255     -0.001220
      7.97013     12.21196     12.10534         0.001110     -0.004073     -0.000865
     17.07489      3.26066      3.08417         0.000317      0.012332     -0.017170
     17.01540      3.20111     12.11694        -0.001196      0.006013     -0.006808
     17.04240     12.23345      3.02467        -0.002676      0.011634     -0.017561
     16.98273     12.17383     12.05721        -0.001763      0.007781     -0.010067
      7.93950      5.54645      5.61559        -0.029411     -0.003425      0.015105
      7.95518      5.48253     14.67780         0.003040      0.001374     -0.001973
      7.90623     14.51942      5.55505        -0.027407     -0.008980      0.019084
      7.92259     14.45519     14.61779         0.000631     -0.001491     -0.000029
     17.01449      5.50632      5.59955        -0.005659      0.004468      0.002364
     16.96425      5.45639     14.62496         0.001705     -0.001746     -0.001376
     16.98162     14.47909      5.54014        -0.004335      0.002729      0.001265
     16.93131     14.42909     14.56515         0.002397     -0.002726     -0.002216
      0.89533      5.58807      3.23628        -0.004252      0.008400      0.005495
      0.84891      5.52569     12.26469         0.005538      0.006147      0.009751
      0.86244     14.56079      3.17654        -0.001051      0.007258      0.006285
      0.81608     14.49829     12.20495         0.007727      0.005390      0.010272
      9.90957      5.54387      3.20060        -0.008572     -0.000669      0.007467
      9.85251      5.49511     12.20467         0.021944      0.009511      0.014196
      9.87755     14.51601      3.14104        -0.013642      0.001168      0.012359
      9.81956     14.46813     12.14453         0.022477      0.005304      0.012581
      0.78683      3.23619      5.76142        -0.002932     -0.010102     -0.002815
      0.73248      3.16785     14.78481        -0.008268     -0.006025     -0.001463
      0.75412     12.20869      5.70195        -0.003554     -0.009782     -0.002225
      0.69976     12.14051     14.72510        -0.008717     -0.005899     -0.002000
      9.85629      3.21880      5.65847         0.020097     -0.002006     -0.003754
      9.73957      3.13849     14.73516        -0.006843      0.001720      0.003805
      9.82317     12.19159      5.59932         0.018039      0.001870     -0.000194
      9.70657     12.11117     14.67513        -0.006071      0.003068      0.005114
      3.27504      7.90440      3.29926        -0.019695     -0.002009      0.011493
      3.21346      7.83724     12.29697        -0.007039     -0.005492      0.003574
      3.24180     16.87704      3.23899        -0.017210      0.000633      0.009504
      3.18059     16.80999     12.23731        -0.008403     -0.009339      0.004822
     12.26578      7.84526      3.24458        -0.010639     -0.014254      0.013231
     12.20971      7.83085     12.23415        -0.005561      0.002533      0.002291
     12.23251     16.81780      3.18464        -0.009370     -0.013958      0.015202
     12.17704     16.80404     12.17374        -0.008986     -0.004905      0.007423
      5.76758      8.06332      5.60884         0.015882     -0.001620     -0.016331
      5.68511      7.95961     14.60878         0.015830      0.005201     -0.012837
      5.73475     17.03561      5.54901         0.017749     -0.005339     -0.019614
      5.65267     16.93250     14.54942         0.013289      0.004334     -0.011137
     14.75715      7.97892      5.53222         0.003552      0.012036     -0.004235
     14.68237      7.92577     14.54574         0.000607      0.008564     -0.004298
     14.72424     16.95246      5.47289         0.005957      0.004212     -0.004695
     14.64945     16.89909     14.48620         0.001614      0.004100     -0.005237
      3.27982      0.94523      5.67398        -0.001899      0.004243      0.003035
      3.24680      0.88323     14.68105         0.002774      0.003699     -0.001967
      3.24715      9.91845      5.61433        -0.003480      0.007094      0.002581
      3.21429      9.85629     14.62096         0.002584      0.003941     -0.002080
     12.25797      0.86341      5.64789        -0.006210      0.008446     -0.013261
     12.23881      0.84794     14.64379         0.001835      0.006013     -0.000821
     12.22521      9.83664      5.58848        -0.003441      0.008294     -0.010577
     12.20610      9.82127     14.58394         0.001986      0.005807     -0.001323
      5.73139      0.82504      3.25246        -0.003180      0.012802      0.004789
      5.68996      0.72001     12.24736        -0.010983     -0.011481     -0.014193
      5.69830      9.79834      3.19318        -0.000613      0.009288      0.004248
      5.65709      9.69338     12.18760        -0.008364     -0.012718     -0.011063
     14.73243      0.76222      3.20256        -0.000139     -0.007470     -0.007087
     14.68725      0.71389     12.20993        -0.006782     -0.006904     -0.005058
     14.69973      9.73558      3.14265         0.000025     -0.008673     -0.003760
     14.65444      9.68706     12.15046        -0.009826     -0.006874     -0.008179
      7.69032      7.74847      3.50400         0.000022     -0.013651     -0.001792
      7.64135      7.64328     12.55342         0.006196     -0.006179      0.006850
      7.65752     16.72143      3.44408         0.003961     -0.017217      0.004866
      7.60852     16.61570     12.49386         0.005569     -0.005159      0.006808
     16.70653      7.67959      3.47031        -0.004814      0.010593     -0.000311
     16.64842      7.62225     12.49679         0.002075     -0.006783     -0.002061
     16.67381     16.65251      3.41077        -0.003481      0.006895     -0.000431
     16.61574     16.59512     12.43704         0.001309     -0.008514      0.000035
      1.17488      1.17478      3.37587         0.000792     -0.012709      0.003888
      1.11964      1.10792     12.39592        -0.001455     -0.010805      0.006227
      1.14213     10.14712      3.31634         0.001178     -0.011838      0.003018
      1.08687     10.08067     12.33624        -0.000638     -0.010868      0.003536
     10.16084      1.10217      3.29385        -0.011906      0.004975      0.015771
     10.11887      1.08336     12.34567        -0.003518     -0.004337     -0.002204
     10.12704     10.07529      3.23515        -0.002853      0.001316      0.006904
     10.08532     10.05610     12.28583        -0.000042     -0.004941     -0.005483
      1.08248      7.79670      5.49811        -0.002173     -0.002077      0.007889
      1.03535      7.74200     14.51471         0.006688      0.000843      0.003017
      1.04994     16.76886      5.43851        -0.001873     -0.001396      0.004065
      1.00266     16.71446     14.45517         0.004919     -0.000862      0.001569
     10.03910      7.76404      5.47488        -0.004587     -0.008790      0.023261
     10.04088      7.70377     14.46102         0.009901      0.002698      0.003403
     10.00750     16.73666      5.41650        -0.017709     -0.018052      0.013153
     10.00867     16.67623     14.40111         0.006631     -0.000751      0.003148
      7.69732      1.16956      5.30650         0.008109      0.024176     -0.019986
      7.60830      1.10167     14.31230        -0.005152      0.003870     -0.015965
      7.66409     10.14315      5.24681         0.007847      0.019592     -0.018559
      7.57559     10.07452     14.25252        -0.007774      0.002510     -0.016156
     16.68037      1.12361      5.24431         0.005941      0.002968     -0.004023
     16.62282      1.06018     14.26907        -0.007035     -0.002545     -0.000610
     16.64752     10.09666      5.18457         0.002298     -0.001074     -0.004244
     16.58993     10.03324     14.20929        -0.007284     -0.003551     -0.002126
      3.62539      7.56893      7.64615         0.009039     -0.002954     -0.006580
      3.55390      7.55885     16.70982         0.007950      0.001279      0.000241
      3.59263     16.54066      7.58641         0.008376     -0.002283     -0.007628
      3.52108     16.53143     16.65024         0.007890      0.000391      0.001539
     12.63192      7.56032      7.64594        -0.012372      0.002421     -0.012480
     12.56017      7.51850     16.65954         0.005558      0.005462     -0.001645
     12.59883     16.53348      7.58645        -0.011705     -0.003548     -0.008781
     12.52739     16.49083     16.59995         0.004703      0.007037     -0.003869
      3.35346      1.15019      1.17359         0.013575     -0.009282      0.005492
      3.28008      1.05682     10.17435         0.009262     -0.004617     -0.007188
      3.32094     10.12280      1.11371         0.010209     -0.007391      0.006607
      3.24730     10.02972     10.11431         0.008143     -0.002977     -0.005985
     12.35536      1.10140      1.11910         0.004219     -0.003257     -0.002687
     12.28667      1.04312     10.10934         0.002490     -0.001480     -0.008546
     12.32288     10.07419      1.05900         0.000560     -0.002125     -0.001193
     12.25340     10.01524     10.04916         0.005837      0.003599     -0.010816
      5.49360      1.09581      7.89832         0.000714      0.018399      0.016074
      5.46368      1.03335     16.90445         0.001759      0.010862      0.008494
      5.46067     10.06905      7.83917         0.003699      0.020863      0.017710
      5.43043     10.00608     16.84481         0.006070      0.010596      0.007341
     14.50299      1.08660      7.79575         0.015996      0.016081      0.016241
     14.46616      0.99862     16.84616         0.011287      0.001197      0.003810
     14.47098     10.05982      7.73600         0.004809      0.015517      0.016889
     14.43380      9.97089     16.78690         0.008751      0.002763      0.002253
      5.36758      7.69197      1.09101        -0.000501     -0.007452     -0.004990
      5.33134      7.61580     10.08238        -0.001314     -0.012794     -0.011953
      5.33541     16.66443      1.03105        -0.003494     -0.005118     -0.002386
      5.29883     16.58757     10.02273        -0.001444     -0.012886     -0.011813
     14.37667      7.64408      1.04011        -0.011084     -0.000732      0.003052
     14.34747      7.60605     10.04525        -0.000774     -0.012500      0.001709
     14.34354     16.61712      0.98061        -0.006397     -0.004343     -0.001104
     14.31452     16.57839      9.98600        -0.000642     -0.015439     -0.001542
      7.74272      3.47261      7.73730        -0.022583     -0.012649      0.008893
      7.68350      3.47691     16.71522         0.002708      0.008105     -0.000345
      7.70917     12.44496      7.67818        -0.011596     -0.003601     -0.000546
      7.65070     12.44997     16.65585         0.003560      0.006718     -0.000385
     16.74665      3.49602      7.63989         0.000755      0.005369      0.008829
     16.68910      3.44531     16.65740        -0.003319     -0.000232      0.007145
     16.71399     12.46884      7.58030        -0.000463      0.004191      0.010445
     16.65649     12.41798     16.59779        -0.003168     -0.000905      0.006103
      1.16237      3.47072      1.23187         0.004166      0.004326     -0.006824
      1.10738      3.40462     10.26289         0.001307     -0.003308     -0.010267
      1.12959     12.44342      1.17207         0.005301      0.004966     -0.007206
      1.07495     12.37735     10.20323        -0.000821     -0.004035     -0.009746
     10.16107      3.43073      1.18581         0.003548      0.000601     -0.000259
     10.10017      3.36952     10.19959        -0.005655      0.016217      0.001621
     10.12860     12.40404      1.12596         0.001548     -0.004908      0.001200
     10.06677     12.34204     10.13961        -0.002613      0.019213     -0.000747
      7.91963      5.41267      1.14931         0.001445      0.017109      0.011248
      7.87034      5.34067     10.15779        -0.008136     -0.015000     -0.005582
      7.88696     14.38576      1.09014         0.003097      0.017995      0.010868
      7.83743     14.31335     10.09767        -0.005823     -0.015904     -0.002662
     16.92225      5.37479      1.08901         0.004637     -0.000071      0.007662
     16.87515      5.30956     10.11912        -0.001657      0.010290     -0.000170
     16.88945     14.34783      1.02963         0.004484     -0.002864      0.006321
     16.84251     14.28258     10.05968        -0.004124      0.006234     -0.004176
      1.06699      5.34522      7.70697        -0.006822     -0.003525     -0.000153
      1.02467      5.27917     16.72103        -0.003508     -0.002592     -0.004863
      1.03444     14.31778      7.64721        -0.007893     -0.005393     -0.000469
      0.99168     14.25188     16.66136        -0.004023     -0.001591     -0.006499
     10.06287      5.36686      7.71639         0.004400      0.027265     -0.017412
     10.02606      5.24685     16.67863        -0.001699     -0.006145     -0.008679
     10.02903     14.34090      7.65543         0.015649      0.015701     -0.001482
      9.99328     14.21995     16.61849         0.000615     -0.009239     -0.005909
      8.90098      4.41335      6.67529        -0.006792      0.003572     -0.023219
      8.86740     13.38694      6.61553        -0.012216     -0.027828     -0.014033
 -----------------------------------------------------------------------------------
    total drift:                                0.003706      0.044633      0.168735


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.12123056 eV

  energy  without entropy=    -2609.05203715  energy(sigma->0) =    -2609.08663385
 
 d Force = 0.3489696E-02[ 0.271E-02, 0.427E-02]  d Energy = 0.3234130E-02 0.256E-03
 d Force = 0.6802562E+01[ 0.682E+01, 0.679E+01]  d Ewald  = 0.7359540E+01-0.557E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0608: real time    1.1330


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003234  1 .order   -0.003513   -0.004308   -0.002718
  (g-gl).g = 0.598E-02      g.g   = 0.693E-02  gl.gl    = 0.553E-02
 g(Force)  = 0.679E-02   g(Stress)= 0.136E-03 ortho     = 0.614E-03
 gamma     =   1.08147
 trial     =   0.56763
 opt step  =   1.53791  (harmonic =   1.53791) maximal distance =0.00591971
 next E    = -2609.123832   (d E  =  -0.00584)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4259: real time    0.5273
    FEWALD:  cpu time    0.0290: real time    0.0301
    GENKIN:  cpu time    0.1140: real time    0.1136
    ORTHCH:  cpu time  145.0799: real time  147.1342
    CHARGE:  cpu time   27.4818: real time   27.4966
     LOOP+:  cpu time12553.6776: real time12882.7435


--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time    1.5148: real time    1.5244
    SETDIJ:  cpu time    0.0670: real time    0.0687
    TRIAL :  cpu time  638.9139: real time  645.4549
    CORREC:  cpu time  115.0345: real time  120.6104
    CHARGE:  cpu time   15.1327: real time   15.1508
    --------------------------------------------
      LOOP:  cpu time  771.3917: real time  783.5424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1178867E+01  (-0.6095376E+00)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9480765 magnetization     201.5167921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123235.23925695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.24649083
  PAW double counting   =    309789.47265402  -316197.82794221
  entropy T*S    EENTRO =        -0.06298952
  eigenvalues    EBANDS =    -40479.99674239
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2607.94230416 eV

  energy without entropy =    -2607.87931464  energy(sigma->0) =    -2607.91080940


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0260
    SETDIJ:  cpu time    0.0670: real time    0.0664
    TRIAL :  cpu time  488.9587: real time  500.9931
    CORREC:  cpu time  114.9535: real time  120.5919
    CHARGE:  cpu time   15.0257: real time   15.0820
    --------------------------------------------
      LOOP:  cpu time  620.0347: real time  637.8101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6230109E+00  (-0.2156864E+00)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9534268 magnetization     201.5178924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123224.91716376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.04977801
  PAW double counting   =    309756.76641608  -316164.44979257
  entropy T*S    EENTRO =        -0.06692648
  eigenvalues    EBANDS =    -40491.42324924
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.56531504 eV

  energy without entropy =    -2608.49838856  energy(sigma->0) =    -2608.53185180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0318: real time    1.0388
    SETDIJ:  cpu time    0.0670: real time    0.0684
    TRIAL :  cpu time  562.3575: real time  592.7563
    CORREC:  cpu time  119.4868: real time  120.8301
    CHARGE:  cpu time   15.0597: real time   15.0890
    --------------------------------------------
      LOOP:  cpu time  698.0179: real time  729.8299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2140885E+00  (-0.1826009E+00)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9729676 magnetization     201.5188754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123222.11767703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.03463406
  PAW double counting   =    309751.78994805  -316159.66190167
  entropy T*S    EENTRO =        -0.07137758
  eigenvalues    EBANDS =    -40494.22916642
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.77940353 eV

  energy without entropy =    -2608.70802595  energy(sigma->0) =    -2608.74371474


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0278: real time    1.0343
    SETDIJ:  cpu time    0.0650: real time    0.0662
    TRIAL :  cpu time  491.7792: real time  501.4966
    CORREC:  cpu time  119.4478: real time  120.7483
    CHARGE:  cpu time   15.0327: real time   15.0432
    --------------------------------------------
      LOOP:  cpu time  627.3636: real time  638.4335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1828515E+00  (-0.7470032E-01)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9786480 magnetization     201.5190834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123222.78875131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.11422550
  PAW double counting   =    309756.18141267  -316164.66856501
  entropy T*S    EENTRO =        -0.06795123
  eigenvalues    EBANDS =    -40493.20088527
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.96225504 eV

  energy without entropy =    -2608.89430381  energy(sigma->0) =    -2608.92827943


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0263
    SETDIJ:  cpu time    0.0660: real time    0.0671
    TRIAL :  cpu time  495.5647: real time  502.0782
    CORREC:  cpu time  119.0929: real time  120.3966
    CHARGE:  cpu time   15.0857: real time   15.0947
    --------------------------------------------
      LOOP:  cpu time  630.8351: real time  638.7108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7348719E-01  (-0.3339219E-01)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9775150 magnetization     201.5178552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123224.81335394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16788093
  PAW double counting   =    309759.79102158  -316168.37842857
  entropy T*S    EENTRO =        -0.06808596
  eigenvalues    EBANDS =    -40491.20659696
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.03574223 eV

  energy without entropy =    -2608.96765627  energy(sigma->0) =    -2609.00169925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0278: real time    1.0339
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  492.2192: real time  502.4576
    CORREC:  cpu time  114.8945: real time  120.7070
    CHARGE:  cpu time   15.1217: real time   15.1535
    --------------------------------------------
      LOOP:  cpu time  623.3642: real time  639.4671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3304026E-01  (-0.2688968E-01)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9723722 magnetization     201.5153922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123225.63048770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.18276142
  PAW double counting   =    309761.69144682  -316170.19824944
  entropy T*S    EENTRO =        -0.06968698
  eigenvalues    EBANDS =    -40490.51785359
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.06878249 eV

  energy without entropy =    -2608.99909551  energy(sigma->0) =    -2609.03393900


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0428: real time    1.0511
    SETDIJ:  cpu time    0.0670: real time    0.0668
    TRIAL :  cpu time  490.3645: real time  501.8672
    CORREC:  cpu time  110.4102: real time  120.5836
    CHARGE:  cpu time   15.1007: real time   15.1266
    --------------------------------------------
      LOOP:  cpu time  616.9872: real time  638.7394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2688580E-01  (-0.8232680E-02)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9699487 magnetization     201.5140342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123226.09922569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17647640
  PAW double counting   =    309762.45905204  -316170.76971689
  entropy T*S    EENTRO =        -0.06939661
  eigenvalues    EBANDS =    -40490.26425312
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.09566828 eV

  energy without entropy =    -2609.02627168  energy(sigma->0) =    -2609.06096998


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0264
    SETDIJ:  cpu time    0.0650: real time    0.0664
    TRIAL :  cpu time  491.0134: real time  502.1091
    CORREC:  cpu time  114.6676: real time  120.3581
    CHARGE:  cpu time   15.1187: real time   15.1618
    --------------------------------------------
      LOOP:  cpu time  621.8895: real time  638.7708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8251554E-02  (-0.8586029E-02)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9679772 magnetization     201.5126214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123226.16887020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16298903
  PAW double counting   =    309761.68827892  -316169.91160559
  entropy T*S    EENTRO =        -0.06859886
  eigenvalues    EBANDS =    -40490.27700134
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10391984 eV

  energy without entropy =    -2609.03532097  energy(sigma->0) =    -2609.06962041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0358: real time    1.0440
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  491.7412: real time  535.2994
    CORREC:  cpu time  126.2428: real time  143.6269
    CHARGE:  cpu time   19.9650: real time   20.0039
    --------------------------------------------
      LOOP:  cpu time  639.0578: real time  700.0847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8586002E-02  (-0.3878147E-02)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9686559 magnetization     201.5121595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123226.25910202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14356427
  PAW double counting   =    309760.41507794  -316168.56829156
  entropy T*S    EENTRO =        -0.06918765
  eigenvalues    EBANDS =    -40490.24684156
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11250584 eV

  energy without entropy =    -2609.04331819  energy(sigma->0) =    -2609.07791201


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0282
    SETDIJ:  cpu time    0.1290: real time    0.1304
    TRIAL :  cpu time  495.5597: real time  501.9708
    CORREC:  cpu time  115.2465: real time  120.9347
    CHARGE:  cpu time   15.2367: real time   15.2458
    --------------------------------------------
      LOOP:  cpu time  627.2087: real time  639.3575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3868817E-02  (-0.2653721E-02)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9703487 magnetization     201.5122314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123226.21134245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13822695
  PAW double counting   =    309760.09730834  -316168.27229310
  entropy T*S    EENTRO =        -0.06960514
  eigenvalues    EBANDS =    -40490.27077269
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11637466 eV

  energy without entropy =    -2609.04676952  energy(sigma->0) =    -2609.08157209


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0283
    SETDIJ:  cpu time    0.0650: real time    0.0660
    TRIAL :  cpu time  494.6088: real time  501.9131
    CORREC:  cpu time  119.2229: real time  120.6081
    CHARGE:  cpu time   15.0827: real time   15.1037
    --------------------------------------------
      LOOP:  cpu time  630.0112: real time  638.7652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2653138E-02  (-0.2334328E-02)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9721986 magnetization     201.5126411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123226.16961214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14027815
  PAW double counting   =    309759.81732830  -316168.03753690
  entropy T*S    EENTRO =        -0.06908211
  eigenvalues    EBANDS =    -40490.27156603
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11902779 eV

  energy without entropy =    -2609.04994569  energy(sigma->0) =    -2609.08448674


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0268
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  494.7078: real time  501.5248
    CORREC:  cpu time  114.7246: real time  120.4921
    CHARGE:  cpu time   15.0947: real time   15.1244
    --------------------------------------------
      LOOP:  cpu time  625.6289: real time  638.2804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2334616E-02  (-0.7959441E-03)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9726106 magnetization     201.5127288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123226.12081007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14711058
  PAW double counting   =    309759.13564983  -316167.38999465
  entropy T*S    EENTRO =        -0.06917124
  eigenvalues    EBANDS =    -40490.29592194
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12136241 eV

  energy without entropy =    -2609.05219118  energy(sigma->0) =    -2609.08677679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time    1.0218: real time    1.0274
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  588.3576: real time  595.5530
    CORREC:  cpu time  115.4055: real time  121.0730
    CHARGE:  cpu time   15.0587: real time   15.1061
    --------------------------------------------
      LOOP:  cpu time  719.9136: real time  732.8707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7994974E-03  (-0.6997044E-03)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9725531 magnetization     201.5127572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123226.02216469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14922460
  PAW double counting   =    309758.83933779  -316167.10029128
  entropy T*S    EENTRO =        -0.06945986
  eigenvalues    EBANDS =    -40490.39078304
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12216191 eV

  energy without entropy =    -2609.05270205  energy(sigma->0) =    -2609.08743198


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0262
    SETDIJ:  cpu time    0.0650: real time    0.0659
    TRIAL :  cpu time  663.2232: real time  668.6115
    CORREC:  cpu time  110.4202: real time  120.4080
    CHARGE:  cpu time   15.0637: real time   15.0884
    --------------------------------------------
      LOOP:  cpu time  789.7919: real time  805.2460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6997181E-03  (-0.4281564E-03)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9721716 magnetization     201.5127819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123225.89663035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14976445
  PAW double counting   =    309758.58049864  -316166.83952122
  entropy T*S    EENTRO =        -0.06924542
  eigenvalues    EBANDS =    -40490.51919924
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12286163 eV

  energy without entropy =    -2609.05361621  energy(sigma->0) =    -2609.08823892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  15)  ---------------------------------------


    POTLOK:  cpu time    1.0358: real time    1.0433
    SETDIJ:  cpu time    0.0650: real time    0.0662
    TRIAL :  cpu time  492.3821: real time  502.2536
    CORREC:  cpu time  119.3599: real time  120.6399
    CHARGE:  cpu time   14.9937: real time   15.0404
    --------------------------------------------
      LOOP:  cpu time  627.8426: real time  639.0902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4284752E-03  (-0.1264918E-03)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9719921 magnetization     201.5127846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123225.92287924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14915862
  PAW double counting   =    309758.54184990  -316166.79396573
  entropy T*S    EENTRO =        -0.06918227
  eigenvalues    EBANDS =    -40490.49989418
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12329010 eV

  energy without entropy =    -2609.05410783  energy(sigma->0) =    -2609.08869897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0258
    SETDIJ:  cpu time    0.0670: real time    0.0665
    TRIAL :  cpu time  537.5403: real time  545.2489
    CORREC:  cpu time  144.9310: real time  146.2381
    CHARGE:  cpu time   15.0217: real time   15.0674
    --------------------------------------------
      LOOP:  cpu time  698.5848: real time  707.6982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263491E-03  (-0.1378966E-03)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9717901 magnetization     201.5127499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123225.96346377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14856156
  PAW double counting   =    309758.62378772  -316166.87507613
  entropy T*S    EENTRO =        -0.06935491
  eigenvalues    EBANDS =    -40490.45972952
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12341645 eV

  energy without entropy =    -2609.05406154  energy(sigma->0) =    -2609.08873899


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0265
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  495.1337: real time  502.0143
    CORREC:  cpu time  110.6982: real time  120.8307
    CHARGE:  cpu time   15.1187: real time   15.1675
    --------------------------------------------
      LOOP:  cpu time  622.0444: real time  639.1607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1378136E-03  (-0.7881708E-04)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9715577 magnetization     201.5127926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123225.98814288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14739562
  PAW double counting   =    309758.85670593  -316167.11101878
  entropy T*S    EENTRO =        -0.06923395
  eigenvalues    EBANDS =    -40490.43082521
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12355426 eV

  energy without entropy =    -2609.05432032  energy(sigma->0) =    -2609.08893729


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0271
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  494.9798: real time  501.2552
    CORREC:  cpu time  110.5522: real time  120.6417
    EDDIAG:  cpu time   91.1591: real time   92.2850
    CHARGE:  cpu time   15.2067: real time   15.2138
    --------------------------------------------
      LOOP:  cpu time  712.9876: real time  730.5377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7881003E-04  (-0.3444347E-04)
 number of electron    2882.0000055 magnetization     318.0000046
 augmentation part      857.9714355 magnetization     201.5128230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.20346603
  Ewald energy   TEWEN  =   -170745.42203164
  -Hartree energ DENC   =   -123226.01029324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14659495
  PAW double counting   =    309758.91909804  -316167.17062492
  entropy T*S    EENTRO =        -0.06923628
  eigenvalues    EBANDS =    -40490.41085991
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12363307 eV

  energy without entropy =    -2609.05439679  energy(sigma->0) =    -2609.08901493


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8115


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6876       2 -43.6542       3 -43.6862       4 -43.6532       5 -43.6854
       6 -43.7295       7 -43.6936       8 -43.7293       9 -46.0038      10 -46.0300
      11 -45.9977      12 -46.0289      13 -45.9368      14 -45.9185      15 -45.9360
      16 -45.9163      17 -46.0653      18 -45.8514      19 -46.0676      20 -45.8510
      21 -45.8463      22 -45.8242      23 -45.8456      24 -45.8252      25 -45.9071
      26 -45.8615      27 -45.9069      28 -45.8621      29 -46.0400      30 -45.8672
      31 -46.0282      32 -45.8643      33 -45.9016      34 -45.6704      35 -45.8960
      36 -45.6694      37 -45.6670      38 -45.6316      39 -45.6631      40 -45.6311
      41 -45.5742      42 -45.5349      43 -45.5721      44 -45.5342      45 -45.6891
      46 -45.5568      47 -45.6969      48 -45.5572      49 -45.6233      50 -45.6194
      51 -45.6237      52 -45.6186      53 -45.6694      54 -45.6355      55 -45.6590
      56 -45.6333      57 -45.6836      58 -45.6075      59 -45.6817      60 -45.6044
      61 -45.5627      62 -45.5834      63 -45.5666      64 -45.5836      65 -82.4162
      66 -82.3951      67 -82.4154      68 -82.3901      69 -82.4227      70 -82.4622
      71 -82.4218      72 -82.4534      73 -82.3960      74 -82.4836      75 -82.3938
      76 -82.4693      77 -82.3521      78 -82.3491      79 -82.3531      80 -82.3477
      81 -82.4725      82 -82.3928      83 -82.4770      84 -82.3915      85 -82.3663
      86 -82.3482      87 -82.3655      88 -82.3477      89 -82.4002      90 -82.4004
      91 -82.3811      92 -82.3994      93 -82.3785      94 -82.3603      95 -82.3787
      96 -82.3613      97 -82.3957      98 -82.3484      99 -82.3981     100 -82.3547
     101 -82.3091     102 -82.3237     103 -82.3030     104 -82.3266     105 -82.3911
     106 -82.3598     107 -82.3955     108 -82.3614     109 -82.3226     110 -82.3495
     111 -82.3182     112 -82.3487     113 -82.3842     114 -82.3092     115 -82.3816
     116 -82.2946     117 -82.3525     118 -82.3020     119 -82.3549     120 -82.2965
     121 -82.3790     122 -82.3500     123 -82.3757     124 -82.3461     125 -82.2318
     126 -82.3483     127 -82.2475     128 -82.3463     129 -76.4706     130 -76.3738
     131 -76.4691     132 -76.3737     133 -76.3515     134 -76.3386     135 -76.3501
     136 -76.3392     137 -76.4222     138 -76.4041     139 -76.4220     140 -76.4036
     141 -76.5098     142 -76.5076     143 -76.5071     144 -76.5041     145 -76.3803
     146 -76.3798     147 -76.3570     148 -76.3501     149 -76.3559     150 -76.3505
     151 -76.4460     152 -76.3858     153 -76.4434     154 -76.3847     155 -76.3907
     156 -76.3585     157 -76.3880     158 -76.3565     159 -71.2439     160 -71.2539
     161 -71.2435     162 -71.2545     163 -71.2861     164 -71.4207     165 -71.2888
     166 -71.4231     167 -71.2894     168 -71.1948     169 -71.2886     170 -71.1939
     171 -71.2588     172 -71.1943     173 -71.2593     174 -71.1944     175 -72.3827
     176 -72.3847     177 -72.3802     178 -72.3846     179 -72.4510     180 -72.3766
     181 -72.4470     182 -72.3763     183 -72.4500     184 -72.3258     185 -72.4469
     186 -72.3241     187 -72.3055     188 -72.2873     189 -72.3033     190 -72.2870
     191 -72.3752     192 -72.4292     193 -72.3748     194 -72.4262     195 -72.3428
     196 -72.3436     197 -72.3440     198 -72.3395     199 -72.3613     200 -72.3615
     201 -72.3602     202 -72.3592     203 -72.3586     204 -72.4578     205 -72.3568
     206 -72.4547     207 -72.4256     208 -72.3067     209 -72.4247     210 -72.3044
     211 -72.2765     212 -72.2500     213 -72.2761     214 -72.2495     215 -73.0428
     216 -72.2882     217 -73.0334     218 -72.2880     219 -72.2710     220 -72.2530
     221 -72.2710     222 -72.2535     223 -72.2822     224 -72.2592     225 -72.2826
     226 -72.2590     227 -72.3875     228 -72.3180     229 -72.3796     230 -72.3158
     231 -72.3210     232 -72.3014     233 -72.3203     234 -72.3015     235 -73.0737
     236 -72.3377     237 -73.0767     238 -72.3369     239 -72.3849     240 -72.3416
     241 -72.3843     242 -72.3435     243 -72.3390     244 -72.3448     245 -72.3320
     246 -72.3462     247 -72.4089     248 -72.3038     249 -72.4094     250 -72.3042
     251 -72.3113     252 -72.2847     253 -72.3091     254 -72.2850     255 -72.4122
     256 -72.3646     257 -72.4117     258 -72.3640     259 -72.3945     260 -72.3641
     261 -72.4003     262 -72.3632     263 -72.3755     264 -72.3246     265 -72.3750
     266 -72.3235     267 -72.3068     268 -72.2932     269 -72.3085     270 -72.2907
     271 -72.4373     272 -72.3347     273 -72.4303     274 -72.3354     275 -72.2978
     276 -72.2736     277 -72.2974     278 -72.2745     279 -72.3971     280 -72.3717
     281 -72.3973     282 -72.3712     283 -72.4753     284 -72.4171     285 -72.4821
     286 -72.4153     287 -72.3482     288 -72.3242     289 -72.3477     290 -72.3251
     291 -72.4244     292 -72.3613     293 -72.4120     294 -72.3613     295 -72.4612
     296 -72.3347     297 -72.4648     298 -72.3349     299 -72.2989     300 -72.2797
     301 -72.2981     302 -72.2788     303 -72.4156     304 -72.3308     305 -72.4157
     306 -72.3306     307 -72.3727     308 -72.3223     309 -72.3691     310 -72.3215
     311 -72.4036     312 -72.3973     313 -72.4034     314 -72.3952     315 -72.3697
     316 -72.3928     317 -72.3728     318 -72.3892     319 -72.4137     320 -72.3510
     321 -72.4119     322 -72.3505     323 -72.3574     324 -72.3324     325 -72.3553
     326 -72.3332     327 -72.3034     328 -72.3134     329 -72.3036     330 -72.3134
     331 -72.2507     332 -72.2781     333 -72.2502     334 -72.2775     335 -73.0700
     336 -72.3153     337 -73.0669     338 -72.3145     339 -72.2813     340 -72.2766
     341 -72.2800     342 -72.2776     343 -72.3974     344 -72.3865     345 -72.3975
     346 -72.3856     347 -72.4323     348 -72.5330     349 -72.4317     350 -72.5305
     351 -72.2991     352 -72.4103     353 -72.2977     354 -72.4063     355 -72.2399
     356 -72.2367     357 -72.2400     358 -72.2359     359 -72.2944     360 -72.2902
     361 -72.2925     362 -72.2900     363 -73.0602     364 -72.3070     365 -73.0539
     366 -72.3053     367 -79.0401     368 -79.0366
 
 
 
 E-fermi :   2.8591     XC(G=0):  -8.9809     alpha+bet : -9.3189


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0440      1.00000
      2     -55.0404      1.00000
      3     -54.1990      1.00000
      4     -54.1899      1.00000
      5     -54.1852      1.00000
      6     -54.1843      1.00000
      7     -54.1809      1.00000
      8     -54.1798      1.00000
      9     -54.1638      1.00000
     10     -54.1633      1.00000
     11     -54.1589      1.00000
     12     -54.1534      1.00000
     13     -54.1523      1.00000
     14     -54.1502      1.00000
     15     -54.1495      1.00000
     16     -54.1494      1.00000
     17     -54.1387      1.00000
     18     -54.1365      1.00000
     19     -54.1344      1.00000
     20     -54.1332      1.00000
     21     -54.1322      1.00000
     22     -54.1312      1.00000
     23     -54.1298      1.00000
     24     -54.1286      1.00000
     25     -54.1260      1.00000
     26     -54.1246      1.00000
     27     -54.1245      1.00000
     28     -54.1207      1.00000
     29     -54.1197      1.00000
     30     -54.1196      1.00000
     31     -54.1192      1.00000
     32     -54.1183      1.00000
     33     -54.1181      1.00000
     34     -54.1176      1.00000
     35     -54.1159      1.00000
     36     -54.1154      1.00000
     37     -54.1151      1.00000
     38     -54.1145      1.00000
     39     -54.1135      1.00000
     40     -54.1134      1.00000
     41     -54.1113      1.00000
     42     -54.1105      1.00000
     43     -54.1076      1.00000
     44     -54.1076      1.00000
     45     -54.1063      1.00000
     46     -54.1054      1.00000
     47     -54.1031      1.00000
     48     -54.1021      1.00000
     49     -54.0999      1.00000
     50     -54.0975      1.00000
     51     -54.0972      1.00000
     52     -54.0961      1.00000
     53     -54.0958      1.00000
     54     -54.0947      1.00000
     55     -54.0940      1.00000
     56     -54.0935      1.00000
     57     -54.0920      1.00000
     58     -54.0916      1.00000
     59     -54.0915      1.00000
     60     -54.0914      1.00000
     61     -54.0904      1.00000
     62     -54.0902      1.00000
     63     -54.0892      1.00000
     64     -54.0885      1.00000
     65     -54.0878      1.00000
     66     -54.0869      1.00000
     67     -54.0863      1.00000
     68     -54.0858      1.00000
     69     -54.0847      1.00000
     70     -54.0821      1.00000
     71     -54.0809      1.00000
     72     -54.0807      1.00000
     73     -54.0805      1.00000
     74     -54.0797      1.00000
     75     -54.0777      1.00000
     76     -54.0772      1.00000
     77     -54.0771      1.00000
     78     -54.0767      1.00000
     79     -54.0764      1.00000
     80     -54.0764      1.00000
     81     -54.0756      1.00000
     82     -54.0750      1.00000
     83     -54.0748      1.00000
     84     -54.0745      1.00000
     85     -54.0740      1.00000
     86     -54.0736      1.00000
     87     -54.0733      1.00000
     88     -54.0721      1.00000
     89     -54.0713      1.00000
     90     -54.0707      1.00000
     91     -54.0707      1.00000
     92     -54.0699      1.00000
     93     -54.0692      1.00000
     94     -54.0690      1.00000
     95     -54.0677      1.00000
     96     -54.0676      1.00000
     97     -54.0641      1.00000
     98     -54.0638      1.00000
     99     -54.0631      1.00000
    100     -54.0612      1.00000
    101     -54.0588      1.00000
    102     -54.0580      1.00000
    103     -54.0567      1.00000
    104     -54.0566      1.00000
    105     -54.0560      1.00000
    106     -54.0550      1.00000
    107     -54.0548      1.00000
    108     -54.0539      1.00000
    109     -54.0520      1.00000
    110     -54.0515      1.00000
    111     -54.0510      1.00000
    112     -54.0501      1.00000
    113     -54.0493      1.00000
    114     -54.0484      1.00000
    115     -54.0484      1.00000
    116     -54.0476      1.00000
    117     -54.0472      1.00000
    118     -54.0471      1.00000
    119     -54.0471      1.00000
    120     -54.0469      1.00000
    121     -54.0444      1.00000
    122     -54.0434      1.00000
    123     -54.0432      1.00000
    124     -54.0430      1.00000
    125     -54.0423      1.00000
    126     -54.0422      1.00000
    127     -54.0412      1.00000
    128     -54.0412      1.00000
    129     -54.0391      1.00000
    130     -54.0387      1.00000
    131     -54.0376      1.00000
    132     -54.0367      1.00000
    133     -54.0357      1.00000
    134     -54.0349      1.00000
    135     -54.0332      1.00000
    136     -54.0328      1.00000
    137     -54.0321      1.00000
    138     -54.0315      1.00000
    139     -54.0298      1.00000
    140     -54.0298      1.00000
    141     -54.0276      1.00000
    142     -54.0269      1.00000
    143     -54.0256      1.00000
    144     -54.0254      1.00000
    145     -54.0248      1.00000
    146     -54.0239      1.00000
    147     -54.0230      1.00000
    148     -54.0216      1.00000
    149     -54.0212      1.00000
    150     -54.0203      1.00000
    151     -54.0201      1.00000
    152     -54.0189      1.00000
    153     -54.0161      1.00000
    154     -54.0158      1.00000
    155     -54.0152      1.00000
    156     -54.0126      1.00000
    157     -54.0120      1.00000
    158     -54.0103      1.00000
    159     -54.0091      1.00000
    160     -54.0065      1.00000
    161     -54.0058      1.00000
    162     -54.0025      1.00000
    163     -54.0017      1.00000
    164     -54.0007      1.00000
    165     -54.0003      1.00000
    166     -53.9996      1.00000
    167     -53.9983      1.00000
    168     -53.9923      1.00000
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   1500       1.4510      1.00000
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   1505       1.4676      1.00000
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   1507       1.4785      1.00000
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   1509       1.4912      1.00000
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   1522       1.5365      1.00000
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   1577       1.9590      1.00000
   1578       1.9651      1.00000
   1579       1.9787      1.00000
   1580       1.9932      1.00000
   1581       2.0077      1.00000
   1582       2.0101      1.00000
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   1585       2.0875      1.00000
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   1587       2.1047      1.00000
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   1589       2.1255      1.00000
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   1593       2.1683      1.00000
   1594       2.1711      1.00000
   1595       2.1766      1.00000
   1596       2.1839      1.00000
   1597       2.1901      1.00000
   1598       2.1926      1.00000
   1599       2.1944      1.00000
   1600       2.1977      1.00000
   1601       4.5158      0.00000
   1602       4.8578      0.00000
   1603       4.8691      0.00000
   1604       4.9180      0.00000
   1605       4.9202      0.00000
   1606       4.9294      0.00000
   1607       4.9728      0.00000
   1608       4.9732      0.00000
   1609       5.3005      0.00000
   1610       5.3111      0.00000
   1611       5.3182      0.00000
   1612       5.6018      0.00000
   1613       5.6357      0.00000
   1614       5.6384      0.00000
   1615       5.6622      0.00000
   1616       5.7686      0.00000
   1617       5.7951      0.00000
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   1619       5.8621      0.00000
   1620       5.8767      0.00000
   1621       5.8859      0.00000
   1622       5.8940      0.00000
   1623       5.9147      0.00000
   1624       5.9536      0.00000
   1625       5.9703      0.00000
   1626       6.0207      0.00000
   1627       6.0308      0.00000
   1628       6.0705      0.00000
   1629       6.0990      0.00000
   1630       6.2673      0.00000
   1631       6.3304      0.00000
   1632       6.3341      0.00000
   1633       6.3881      0.00000
   1634       6.3953      0.00000
   1635       6.4093      0.00000
   1636       6.4130      0.00000
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   1638       6.4394      0.00000
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   1640       6.4469      0.00000
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   1653       6.7874      0.00000
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   1655       6.7957      0.00000
   1656       6.8210      0.00000
   1657       6.8382      0.00000
   1658       6.8594      0.00000
   1659       6.8823      0.00000
   1660       6.8867      0.00000
   1661       6.8949      0.00000
   1662       6.9131      0.00000
   1663       6.9182      0.00000
   1664       6.9295      0.00000
   1665       6.9413      0.00000
   1666       6.9488      0.00000
   1667       6.9538      0.00000
   1668       6.9604      0.00000
   1669       6.9704      0.00000
   1670       6.9735      0.00000
   1671       6.9873      0.00000
   1672       6.9923      0.00000
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   1674       7.0142      0.00000
   1675       7.0499      0.00000
   1676       7.0641      0.00000
   1677       7.0989      0.00000
   1678       7.1014      0.00000
   1679       7.1177      0.00000
   1680       7.1286      0.00000
   1681       7.1308      0.00000
   1682       7.1388      0.00000
   1683       7.1515      0.00000
   1684       7.1549      0.00000
   1685       7.1609      0.00000
   1686       7.1731      0.00000
   1687       7.1827      0.00000
   1688       7.1924      0.00000
   1689       7.1953      0.00000
   1690       7.1975      0.00000
   1691       7.2062      0.00000
   1692       7.2126      0.00000
   1693       7.2209      0.00000
   1694       7.2319      0.00000
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   1700       7.2600      0.00000
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   1707       7.4263      0.00000
   1708       7.4352      0.00000
   1709       7.4555      0.00000
   1710       7.4635      0.00000
   1711       7.4762      0.00000
   1712       7.4824      0.00000
   1713       7.4977      0.00000
   1714       7.4993      0.00000
   1715       7.4998      0.00000
   1716       7.5080      0.00000
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   1719       7.5259      0.00000
   1720       7.5429      0.00000
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   1722       7.5674      0.00000
   1723       7.5695      0.00000
   1724       7.5772      0.00000
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   1728       7.5997      0.00000
   1729       7.6123      0.00000
   1730       7.6133      0.00000
   1731       7.6238      0.00000
   1732       7.6263      0.00000
   1733       7.6506      0.00000
   1734       7.6511      0.00000
   1735       7.6604      0.00000
   1736       7.6694      0.00000
   1737       7.6781      0.00000
   1738       7.6786      0.00000
   1739       7.6890      0.00000
   1740       7.6933      0.00000
   1741       7.7023      0.00000
   1742       7.7076      0.00000
   1743       7.7138      0.00000
   1744       7.7259      0.00000
   1745       7.7446      0.00000
   1746       7.7524      0.00000
   1747       7.7675      0.00000
   1748       7.7908      0.00000
   1749       7.7949      0.00000
   1750       7.8003      0.00000
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   1752       7.8089      0.00000
   1753       7.8348      0.00000
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   1755       7.8893      0.00000
   1756       7.9067      0.00000
   1757       7.9228      0.00000
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   1759       7.9774      0.00000
   1760       7.9807      0.00000
   1761       8.0033      0.00000
   1762       8.0054      0.00000
   1763       8.0257      0.00000
   1764       8.0290      0.00000
   1765       8.0354      0.00000
   1766       8.0512      0.00000
   1767       8.0562      0.00000
   1768       8.0602      0.00000
   1769       8.0623      0.00000
   1770       8.0702      0.00000
   1771       8.0785      0.00000
   1772       8.0819      0.00000
   1773       8.1043      0.00000
   1774       8.1108      0.00000
   1775       8.1312      0.00000
   1776       8.1410      0.00000
   1777       8.1461      0.00000
   1778       8.1499      0.00000
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   1785       8.2069      0.00000
   1786       8.2167      0.00000
   1787       8.2257      0.00000
   1788       8.2383      0.00000
   1789       8.2434      0.00000
   1790       8.2467      0.00000
   1791       8.2525      0.00000
   1792       8.2620      0.00000
   1793       8.2667      0.00000
   1794       8.2732      0.00000
   1795       8.2868      0.00000
   1796       8.2983      0.00000
   1797       8.3001      0.00000
   1798       8.3044      0.00000
   1799       8.3090      0.00000
   1800       8.3187      0.00000
   1801       8.3207      0.00000
   1802       8.3283      0.00000
   1803       8.3367      0.00000
   1804       8.3409      0.00000
   1805       8.3445      0.00000
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   1811       8.3968      0.00000
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   1815       8.4377      0.00000
   1816       8.4392      0.00000
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   1818       8.4527      0.00000
   1819       8.4599      0.00000
   1820       8.4662      0.00000
   1821       8.4734      0.00000
   1822       8.4869      0.00000
   1823       8.5044      0.00000
   1824       8.5108      0.00000
   1825       8.5222      0.00000
   1826       8.5352      0.00000
   1827       8.5433      0.00000
   1828       8.5521      0.00000
   1829       8.5626      0.00000
   1830       8.5696      0.00000
   1831       8.5802      0.00000
   1832       8.5999      0.00000
   1833       8.6372      0.00000
   1834       8.6499      0.00000
   1835       8.6611      0.00000
   1836       8.6679      0.00000
   1837       8.6775      0.00000
   1838       8.6813      0.00000
   1839       8.6910      0.00000
   1840       8.7004      0.00000
   1841       8.7118      0.00000
   1842       8.7196      0.00000
   1843       8.7296      0.00000
   1844       8.7327      0.00000
   1845       8.7464      0.00000
   1846       8.7572      0.00000
   1847       8.7643      0.00000
   1848       8.7682      0.00000
   1849       8.7778      0.00000
   1850       8.7953      0.00000
   1851       8.8074      0.00000
   1852       8.8194      0.00000
   1853       8.8267      0.00000
   1854       8.8364      0.00000
   1855       8.8453      0.00000
   1856       8.8570      0.00000
   1857       8.8712      0.00000
   1858       8.8833      0.00000
   1859       8.8913      0.00000
   1860       8.9040      0.00000
   1861       8.9176      0.00000
   1862       8.9278      0.00000
   1863       8.9445      0.00000
   1864       8.9498      0.00000
   1865       8.9554      0.00000
   1866       8.9617      0.00000
   1867       8.9708      0.00000
   1868       8.9860      0.00000
   1869       8.9932      0.00000
   1870       9.0028      0.00000
   1871       9.0130      0.00000
   1872       9.0164      0.00000
   1873       9.0290      0.00000
   1874       9.0355      0.00000
   1875       9.0559      0.00000
   1876       9.0607      0.00000
   1877       9.0694      0.00000
   1878       9.0768      0.00000
   1879       9.0843      0.00000
   1880       9.1067      0.00000
   1881       9.1128      0.00000
   1882       9.1180      0.00000
   1883       9.1365      0.00000
   1884       9.1593      0.00000
   1885       9.1661      0.00000
   1886       9.1791      0.00000
   1887       9.1919      0.00000
   1888       9.2142      0.00000
   1889       9.2222      0.00000
   1890       9.2447      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
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   1727       7.5939      0.00000
   1728       7.6041      0.00000
   1729       7.6120      0.00000
   1730       7.6238      0.00000
   1731       7.6287      0.00000
   1732       7.6325      0.00000
   1733       7.6390      0.00000
   1734       7.6507      0.00000
   1735       7.6665      0.00000
   1736       7.6674      0.00000
   1737       7.6714      0.00000
   1738       7.6839      0.00000
   1739       7.6901      0.00000
   1740       7.6927      0.00000
   1741       7.7133      0.00000
   1742       7.7164      0.00000
   1743       7.7203      0.00000
   1744       7.7206      0.00000
   1745       7.7312      0.00000
   1746       7.7375      0.00000
   1747       7.7546      0.00000
   1748       7.7683      0.00000
   1749       7.7740      0.00000
   1750       7.7782      0.00000
   1751       7.7967      0.00000
   1752       7.8059      0.00000
   1753       7.8169      0.00000
   1754       7.8831      0.00000
   1755       7.9176      0.00000
   1756       7.9290      0.00000
   1757       7.9462      0.00000
   1758       7.9625      0.00000
   1759       7.9802      0.00000
   1760       7.9834      0.00000
   1761       8.0082      0.00000
   1762       8.0112      0.00000
   1763       8.0269      0.00000
   1764       8.0275      0.00000
   1765       8.0445      0.00000
   1766       8.0457      0.00000
   1767       8.0585      0.00000
   1768       8.0604      0.00000
   1769       8.0788      0.00000
   1770       8.0996      0.00000
   1771       8.1038      0.00000
   1772       8.1063      0.00000
   1773       8.1173      0.00000
   1774       8.1255      0.00000
   1775       8.1309      0.00000
   1776       8.1355      0.00000
   1777       8.1399      0.00000
   1778       8.1455      0.00000
   1779       8.1516      0.00000
   1780       8.1641      0.00000
   1781       8.1693      0.00000
   1782       8.1714      0.00000
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   1788       8.2192      0.00000
   1789       8.2264      0.00000
   1790       8.2361      0.00000
   1791       8.2420      0.00000
   1792       8.2443      0.00000
   1793       8.2532      0.00000
   1794       8.2627      0.00000
   1795       8.2668      0.00000
   1796       8.2787      0.00000
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   1799       8.2971      0.00000
   1800       8.3072      0.00000
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   1823       8.5218      0.00000
   1824       8.5308      0.00000
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   1828       8.5840      0.00000
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   1831       8.6076      0.00000
   1832       8.6200      0.00000
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   1890       9.2431      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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     22     -54.1312      1.00000
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   1559       1.7877      1.00000
   1560       1.7966      1.00000
   1561       1.8174      1.00000
   1562       1.8266      1.00000
   1563       1.8345      1.00000
   1564       1.8475      1.00000
   1565       1.8500      1.00000
   1566       1.8620      1.00000
   1567       1.8665      1.00000
   1568       1.8808      1.00000
   1569       1.8958      1.00000
   1570       1.8971      1.00000
   1571       1.9044      1.00000
   1572       1.9055      1.00000
   1573       1.9186      1.00000
   1574       1.9220      1.00000
   1575       1.9267      1.00000
   1576       1.9284      1.00000
   1577       1.9703      1.00000
   1578       1.9711      1.00000
   1579       1.9786      1.00000
   1580       1.9841      1.00000
   1581       2.0075      1.00000
   1582       2.0113      1.00000
   1583       2.0134      1.00000
   1584       2.0256      1.00000
   1585       2.0828      1.00000
   1586       2.0952      1.00000
   1587       2.1019      1.00000
   1588       2.1114      1.00000
   1589       2.1188      1.00000
   1590       2.1375      1.00000
   1591       2.1502      1.00000
   1592       2.1624      1.00000
   1593       2.1675      1.00000
   1594       2.1704      1.00000
   1595       2.1829      1.00000
   1596       2.1853      1.00000
   1597       2.1882      1.00000
   1598       2.1902      1.00000
   1599       2.1922      1.00000
   1600       2.1990      1.00000
   1601       4.5083      0.00000
   1602       4.8614      0.00000
   1603       4.8677      0.00000
   1604       4.9210      0.00000
   1605       4.9330      0.00000
   1606       4.9369      0.00000
   1607       4.9742      0.00000
   1608       4.9792      0.00000
   1609       5.2828      0.00000
   1610       5.3000      0.00000
   1611       5.3294      0.00000
   1612       5.5839      0.00000
   1613       5.5991      0.00000
   1614       5.6170      0.00000
   1615       5.6218      0.00000
   1616       5.7810      0.00000
   1617       5.8062      0.00000
   1618       5.8207      0.00000
   1619       5.8719      0.00000
   1620       5.8729      0.00000
   1621       5.8884      0.00000
   1622       5.9246      0.00000
   1623       5.9337      0.00000
   1624       5.9535      0.00000
   1625       6.0097      0.00000
   1626       6.0192      0.00000
   1627       6.0417      0.00000
   1628       6.0854      0.00000
   1629       6.1573      0.00000
   1630       6.2817      0.00000
   1631       6.3013      0.00000
   1632       6.3180      0.00000
   1633       6.3518      0.00000
   1634       6.3590      0.00000
   1635       6.3730      0.00000
   1636       6.4038      0.00000
   1637       6.4111      0.00000
   1638       6.4366      0.00000
   1639       6.4605      0.00000
   1640       6.4724      0.00000
   1641       6.5281      0.00000
   1642       6.5632      0.00000
   1643       6.5803      0.00000
   1644       6.6537      0.00000
   1645       6.6646      0.00000
   1646       6.6686      0.00000
   1647       6.6792      0.00000
   1648       6.6806      0.00000
   1649       6.7025      0.00000
   1650       6.7092      0.00000
   1651       6.7158      0.00000
   1652       6.7333      0.00000
   1653       6.8110      0.00000
   1654       6.8277      0.00000
   1655       6.8337      0.00000
   1656       6.8526      0.00000
   1657       6.8552      0.00000
   1658       6.8672      0.00000
   1659       6.8833      0.00000
   1660       6.8904      0.00000
   1661       6.8992      0.00000
   1662       6.9051      0.00000
   1663       6.9097      0.00000
   1664       6.9361      0.00000
   1665       6.9417      0.00000
   1666       6.9427      0.00000
   1667       6.9481      0.00000
   1668       6.9585      0.00000
   1669       6.9630      0.00000
   1670       6.9757      0.00000
   1671       6.9845      0.00000
   1672       6.9925      0.00000
   1673       6.9945      0.00000
   1674       7.0012      0.00000
   1675       7.0236      0.00000
   1676       7.0516      0.00000
   1677       7.0926      0.00000
   1678       7.1046      0.00000
   1679       7.1204      0.00000
   1680       7.1297      0.00000
   1681       7.1410      0.00000
   1682       7.1463      0.00000
   1683       7.1567      0.00000
   1684       7.1589      0.00000
   1685       7.1691      0.00000
   1686       7.1756      0.00000
   1687       7.1810      0.00000
   1688       7.1839      0.00000
   1689       7.1886      0.00000
   1690       7.2058      0.00000
   1691       7.2097      0.00000
   1692       7.2201      0.00000
   1693       7.2248      0.00000
   1694       7.2320      0.00000
   1695       7.2344      0.00000
   1696       7.2432      0.00000
   1697       7.2467      0.00000
   1698       7.2531      0.00000
   1699       7.2547      0.00000
   1700       7.2648      0.00000
   1701       7.2711      0.00000
   1702       7.2719      0.00000
   1703       7.2777      0.00000
   1704       7.2822      0.00000
   1705       7.2857      0.00000
   1706       7.2965      0.00000
   1707       7.4329      0.00000
   1708       7.4397      0.00000
   1709       7.4426      0.00000
   1710       7.4567      0.00000
   1711       7.4826      0.00000
   1712       7.4834      0.00000
   1713       7.4890      0.00000
   1714       7.4944      0.00000
   1715       7.5048      0.00000
   1716       7.5149      0.00000
   1717       7.5189      0.00000
   1718       7.5218      0.00000
   1719       7.5308      0.00000
   1720       7.5391      0.00000
   1721       7.5451      0.00000
   1722       7.5455      0.00000
   1723       7.5572      0.00000
   1724       7.5778      0.00000
   1725       7.5786      0.00000
   1726       7.5913      0.00000
   1727       7.5937      0.00000
   1728       7.6113      0.00000
   1729       7.6135      0.00000
   1730       7.6242      0.00000
   1731       7.6345      0.00000
   1732       7.6367      0.00000
   1733       7.6494      0.00000
   1734       7.6524      0.00000
   1735       7.6562      0.00000
   1736       7.6691      0.00000
   1737       7.6725      0.00000
   1738       7.6745      0.00000
   1739       7.6823      0.00000
   1740       7.6876      0.00000
   1741       7.6974      0.00000
   1742       7.7187      0.00000
   1743       7.7220      0.00000
   1744       7.7273      0.00000
   1745       7.7390      0.00000
   1746       7.7403      0.00000
   1747       7.7526      0.00000
   1748       7.7549      0.00000
   1749       7.7667      0.00000
   1750       7.7895      0.00000
   1751       7.8089      0.00000
   1752       7.8110      0.00000
   1753       7.8218      0.00000
   1754       7.8736      0.00000
   1755       7.9210      0.00000
   1756       7.9299      0.00000
   1757       7.9521      0.00000
   1758       7.9589      0.00000
   1759       7.9838      0.00000
   1760       7.9896      0.00000
   1761       8.0088      0.00000
   1762       8.0140      0.00000
   1763       8.0214      0.00000
   1764       8.0318      0.00000
   1765       8.0393      0.00000
   1766       8.0529      0.00000
   1767       8.0554      0.00000
   1768       8.0706      0.00000
   1769       8.0785      0.00000
   1770       8.0807      0.00000
   1771       8.0926      0.00000
   1772       8.1015      0.00000
   1773       8.1116      0.00000
   1774       8.1197      0.00000
   1775       8.1268      0.00000
   1776       8.1292      0.00000
   1777       8.1393      0.00000
   1778       8.1472      0.00000
   1779       8.1541      0.00000
   1780       8.1597      0.00000
   1781       8.1622      0.00000
   1782       8.1776      0.00000
   1783       8.1802      0.00000
   1784       8.1878      0.00000
   1785       8.1987      0.00000
   1786       8.2053      0.00000
   1787       8.2195      0.00000
   1788       8.2256      0.00000
   1789       8.2327      0.00000
   1790       8.2349      0.00000
   1791       8.2440      0.00000
   1792       8.2486      0.00000
   1793       8.2546      0.00000
   1794       8.2635      0.00000
   1795       8.2704      0.00000
   1796       8.2831      0.00000
   1797       8.2861      0.00000
   1798       8.2938      0.00000
   1799       8.3000      0.00000
   1800       8.3076      0.00000
   1801       8.3154      0.00000
   1802       8.3218      0.00000
   1803       8.3282      0.00000
   1804       8.3423      0.00000
   1805       8.3513      0.00000
   1806       8.3538      0.00000
   1807       8.3591      0.00000
   1808       8.3655      0.00000
   1809       8.3755      0.00000
   1810       8.3803      0.00000
   1811       8.3877      0.00000
   1812       8.3908      0.00000
   1813       8.3981      0.00000
   1814       8.4091      0.00000
   1815       8.4229      0.00000
   1816       8.4459      0.00000
   1817       8.4581      0.00000
   1818       8.4726      0.00000
   1819       8.4776      0.00000
   1820       8.4846      0.00000
   1821       8.4923      0.00000
   1822       8.5068      0.00000
   1823       8.5176      0.00000
   1824       8.5341      0.00000
   1825       8.5567      0.00000
   1826       8.5601      0.00000
   1827       8.5733      0.00000
   1828       8.5842      0.00000
   1829       8.5971      0.00000
   1830       8.6083      0.00000
   1831       8.6151      0.00000
   1832       8.6189      0.00000
   1833       8.6302      0.00000
   1834       8.6447      0.00000
   1835       8.6565      0.00000
   1836       8.6599      0.00000
   1837       8.6729      0.00000
   1838       8.6808      0.00000
   1839       8.6877      0.00000
   1840       8.6940      0.00000
   1841       8.7033      0.00000
   1842       8.7112      0.00000
   1843       8.7159      0.00000
   1844       8.7271      0.00000
   1845       8.7331      0.00000
   1846       8.7482      0.00000
   1847       8.7602      0.00000
   1848       8.7714      0.00000
   1849       8.7885      0.00000
   1850       8.7941      0.00000
   1851       8.8034      0.00000
   1852       8.8255      0.00000
   1853       8.8328      0.00000
   1854       8.8379      0.00000
   1855       8.8459      0.00000
   1856       8.8568      0.00000
   1857       8.8703      0.00000
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   1860       8.9036      0.00000
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   1870       9.0117      0.00000
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   1887       9.1783      0.00000
   1888       9.2022      0.00000
   1889       9.2253      0.00000
   1890       9.2342      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0440      1.00000
      2     -55.0404      1.00000
      3     -54.1990      1.00000
      4     -54.1899      1.00000
      5     -54.1852      1.00000
      6     -54.1843      1.00000
      7     -54.1809      1.00000
      8     -54.1798      1.00000
      9     -54.1638      1.00000
     10     -54.1633      1.00000
     11     -54.1589      1.00000
     12     -54.1534      1.00000
     13     -54.1523      1.00000
     14     -54.1502      1.00000
     15     -54.1495      1.00000
     16     -54.1494      1.00000
     17     -54.1387      1.00000
     18     -54.1365      1.00000
     19     -54.1344      1.00000
     20     -54.1332      1.00000
     21     -54.1322      1.00000
     22     -54.1312      1.00000
     23     -54.1298      1.00000
     24     -54.1286      1.00000
     25     -54.1260      1.00000
     26     -54.1246      1.00000
     27     -54.1245      1.00000
     28     -54.1207      1.00000
     29     -54.1197      1.00000
     30     -54.1196      1.00000
     31     -54.1192      1.00000
     32     -54.1183      1.00000
     33     -54.1181      1.00000
     34     -54.1176      1.00000
     35     -54.1159      1.00000
     36     -54.1154      1.00000
     37     -54.1151      1.00000
     38     -54.1145      1.00000
     39     -54.1135      1.00000
     40     -54.1134      1.00000
     41     -54.1113      1.00000
     42     -54.1105      1.00000
     43     -54.1076      1.00000
     44     -54.1076      1.00000
     45     -54.1063      1.00000
     46     -54.1054      1.00000
     47     -54.1030      1.00000
     48     -54.1021      1.00000
     49     -54.0999      1.00000
     50     -54.0975      1.00000
     51     -54.0972      1.00000
     52     -54.0961      1.00000
     53     -54.0958      1.00000
     54     -54.0947      1.00000
     55     -54.0940      1.00000
     56     -54.0935      1.00000
     57     -54.0920      1.00000
     58     -54.0916      1.00000
     59     -54.0915      1.00000
     60     -54.0914      1.00000
     61     -54.0904      1.00000
     62     -54.0902      1.00000
     63     -54.0892      1.00000
     64     -54.0885      1.00000
     65     -54.0878      1.00000
     66     -54.0869      1.00000
     67     -54.0863      1.00000
     68     -54.0858      1.00000
     69     -54.0847      1.00000
     70     -54.0821      1.00000
     71     -54.0809      1.00000
     72     -54.0807      1.00000
     73     -54.0805      1.00000
     74     -54.0797      1.00000
     75     -54.0777      1.00000
     76     -54.0772      1.00000
     77     -54.0771      1.00000
     78     -54.0767      1.00000
     79     -54.0764      1.00000
     80     -54.0764      1.00000
     81     -54.0756      1.00000
     82     -54.0750      1.00000
     83     -54.0748      1.00000
     84     -54.0745      1.00000
     85     -54.0740      1.00000
     86     -54.0736      1.00000
     87     -54.0733      1.00000
     88     -54.0721      1.00000
     89     -54.0713      1.00000
     90     -54.0707      1.00000
     91     -54.0706      1.00000
     92     -54.0699      1.00000
     93     -54.0692      1.00000
     94     -54.0690      1.00000
     95     -54.0677      1.00000
     96     -54.0676      1.00000
     97     -54.0641      1.00000
     98     -54.0638      1.00000
     99     -54.0631      1.00000
    100     -54.0612      1.00000
    101     -54.0588      1.00000
    102     -54.0580      1.00000
    103     -54.0567      1.00000
    104     -54.0566      1.00000
    105     -54.0560      1.00000
    106     -54.0550      1.00000
    107     -54.0548      1.00000
    108     -54.0539      1.00000
    109     -54.0520      1.00000
    110     -54.0515      1.00000
    111     -54.0510      1.00000
    112     -54.0501      1.00000
    113     -54.0493      1.00000
    114     -54.0484      1.00000
    115     -54.0484      1.00000
    116     -54.0476      1.00000
    117     -54.0472      1.00000
    118     -54.0471      1.00000
    119     -54.0471      1.00000
    120     -54.0469      1.00000
    121     -54.0444      1.00000
    122     -54.0434      1.00000
    123     -54.0432      1.00000
    124     -54.0430      1.00000
    125     -54.0423      1.00000
    126     -54.0422      1.00000
    127     -54.0412      1.00000
    128     -54.0412      1.00000
    129     -54.0391      1.00000
    130     -54.0387      1.00000
    131     -54.0376      1.00000
    132     -54.0367      1.00000
    133     -54.0357      1.00000
    134     -54.0349      1.00000
    135     -54.0332      1.00000
    136     -54.0328      1.00000
    137     -54.0321      1.00000
    138     -54.0315      1.00000
    139     -54.0298      1.00000
    140     -54.0298      1.00000
    141     -54.0276      1.00000
    142     -54.0269      1.00000
    143     -54.0256      1.00000
    144     -54.0254      1.00000
    145     -54.0248      1.00000
    146     -54.0239      1.00000
    147     -54.0230      1.00000
    148     -54.0216      1.00000
    149     -54.0212      1.00000
    150     -54.0203      1.00000
    151     -54.0201      1.00000
    152     -54.0189      1.00000
    153     -54.0161      1.00000
    154     -54.0158      1.00000
    155     -54.0152      1.00000
    156     -54.0126      1.00000
    157     -54.0120      1.00000
    158     -54.0103      1.00000
    159     -54.0091      1.00000
    160     -54.0065      1.00000
    161     -54.0058      1.00000
    162     -54.0025      1.00000
    163     -54.0017      1.00000
    164     -54.0007      1.00000
    165     -54.0003      1.00000
    166     -53.9996      1.00000
    167     -53.9983      1.00000
    168     -53.9923      1.00000
    169     -53.9906      1.00000
    170     -53.9901      1.00000
    171     -53.9892      1.00000
    172     -53.9886      1.00000
    173     -53.9867      1.00000
    174     -53.9858      1.00000
    175     -53.9848      1.00000
    176     -53.9844      1.00000
    177     -53.9828      1.00000
    178     -53.9821      1.00000
    179     -53.9786      1.00000
    180     -53.9763      1.00000
    181     -53.9753      1.00000
    182     -53.9727      1.00000
    183     -53.9721      1.00000
    184     -53.9698      1.00000
    185     -53.9692      1.00000
    186     -53.9631      1.00000
    187     -53.9581      1.00000
    188     -53.9537      1.00000
    189     -53.9498      1.00000
    190     -53.9480      1.00000
    191     -53.9324      1.00000
    192     -53.9158      1.00000
    193     -53.8454      1.00000
    194     -53.8280      1.00000
    195     -38.6702      1.00000
    196     -38.6700      1.00000
    197     -38.6654      1.00000
    198     -38.6652      1.00000
    199     -38.6379      1.00000
    200     -38.6310      1.00000
    201     -38.6299      1.00000
    202     -38.6297      1.00000
    203     -38.6296      1.00000
    204     -38.6258      1.00000
    205     -38.6244      1.00000
    206     -38.6218      1.00000
    207     -38.6020      1.00000
    208     -38.6018      1.00000
    209     -38.5980      1.00000
    210     -38.5970      1.00000
    211     -38.5912      1.00000
    212     -38.5902      1.00000
    213     -38.5615      1.00000
    214     -38.5548      1.00000
    215     -38.5535      1.00000
    216     -38.5534      1.00000
    217     -38.5224      1.00000
    218     -38.5214      1.00000
    219     -37.2357      1.00000
    220     -37.2334      1.00000
    221     -37.2053      1.00000
    222     -37.1941      1.00000
    223     -37.1847      1.00000
    224     -37.1835      1.00000
    225     -37.1569      1.00000
    226     -37.1511      1.00000
    227     -37.0901      1.00000
    228     -37.0894      1.00000
    229     -37.0741      1.00000
    230     -37.0740      1.00000
    231     -37.0723      1.00000
    232     -37.0686      1.00000
    233     -37.0672      1.00000
    234     -37.0668      1.00000
    235     -37.0312      1.00000
    236     -37.0285      1.00000
    237     -37.0247      1.00000
    238     -37.0242      1.00000
    239     -37.0165      1.00000
    240     -37.0161      1.00000
    241     -37.0103      1.00000
    242     -37.0096      1.00000
    243     -36.9898      1.00000
    244     -36.9888      1.00000
    245     -36.8939      1.00000
    246     -36.8869      1.00000
    247     -36.8676      1.00000
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   1391       0.6633      1.00000
   1392       0.6671      1.00000
   1393       0.6725      1.00000
   1394       0.6751      1.00000
   1395       0.6784      1.00000
   1396       0.6868      1.00000
   1397       0.6960      1.00000
   1398       0.6995      1.00000
   1399       0.7139      1.00000
   1400       0.7233      1.00000
   1401       0.7280      1.00000
   1402       0.7349      1.00000
   1403       0.7457      1.00000
   1404       0.7522      1.00000
   1405       0.7612      1.00000
   1406       0.7631      1.00000
   1407       0.7711      1.00000
   1408       0.7860      1.00000
   1409       0.7894      1.00000
   1410       0.8093      1.00000
   1411       0.8126      1.00000
   1412       0.8276      1.00000
   1413       0.8380      1.00000
   1414       0.8502      1.00000
   1415       0.8525      1.00000
   1416       0.8595      1.00000
   1417       0.8704      1.00000
   1418       0.8722      1.00000
   1419       0.8851      1.00000
   1420       0.8956      1.00000
   1421       0.8994      1.00000
   1422       0.9130      1.00000
   1423       0.9150      1.00000
   1424       0.9215      1.00000
   1425       0.9269      1.00000
   1426       0.9332      1.00000
   1427       0.9379      1.00000
   1428       0.9443      1.00000
   1429       0.9510      1.00000
   1430       0.9557      1.00000
   1431       0.9657      1.00000
   1432       0.9694      1.00000
   1433       0.9732      1.00000
   1434       0.9746      1.00000
   1435       0.9991      1.00000
   1436       1.0005      1.00000
   1437       1.0164      1.00000
   1438       1.0282      1.00000
   1439       1.0315      1.00000
   1440       1.0382      1.00000
   1441       1.0555      1.00000
   1442       1.0608      1.00000
   1443       1.0650      1.00000
   1444       1.0805      1.00000
   1445       1.0840      1.00000
   1446       1.0940      1.00000
   1447       1.1035      1.00000
   1448       1.1176      1.00000
   1449       1.1182      1.00000
   1450       1.1303      1.00000
   1451       1.1340      1.00000
   1452       1.1483      1.00000
   1453       1.1734      1.00000
   1454       1.1865      1.00000
   1455       1.1969      1.00000
   1456       1.2050      1.00000
   1457       1.2060      1.00000
   1458       1.2166      1.00000
   1459       1.2274      1.00000
   1460       1.2341      1.00000
   1461       1.2367      1.00000
   1462       1.2418      1.00000
   1463       1.2505      1.00000
   1464       1.2571      1.00000
   1465       1.2664      1.00000
   1466       1.2748      1.00000
   1467       1.2821      1.00000
   1468       1.2921      1.00000
   1469       1.2961      1.00000
   1470       1.3069      1.00000
   1471       1.3079      1.00000
   1472       1.3184      1.00000
   1473       1.3205      1.00000
   1474       1.3224      1.00000
   1475       1.3308      1.00000
   1476       1.3352      1.00000
   1477       1.3365      1.00000
   1478       1.3394      1.00000
   1479       1.3490      1.00000
   1480       1.3616      1.00000
   1481       1.3634      1.00000
   1482       1.3669      1.00000
   1483       1.3719      1.00000
   1484       1.3791      1.00000
   1485       1.3804      1.00000
   1486       1.3893      1.00000
   1487       1.3912      1.00000
   1488       1.3935      1.00000
   1489       1.4019      1.00000
   1490       1.4092      1.00000
   1491       1.4124      1.00000
   1492       1.4193      1.00000
   1493       1.4205      1.00000
   1494       1.4268      1.00000
   1495       1.4272      1.00000
   1496       1.4327      1.00000
   1497       1.4373      1.00000
   1498       1.4463      1.00000
   1499       1.4484      1.00000
   1500       1.4500      1.00000
   1501       1.4538      1.00000
   1502       1.4629      1.00000
   1503       1.4638      1.00000
   1504       1.4667      1.00000
   1505       1.4685      1.00000
   1506       1.4756      1.00000
   1507       1.4772      1.00000
   1508       1.4808      1.00000
   1509       1.4835      1.00000
   1510       1.4898      1.00000
   1511       1.4905      1.00000
   1512       1.5026      1.00000
   1513       1.5034      1.00000
   1514       1.5108      1.00000
   1515       1.5122      1.00000
   1516       1.5178      1.00000
   1517       1.5185      1.00000
   1518       1.5211      1.00000
   1519       1.5315      1.00000
   1520       1.5319      1.00000
   1521       1.5346      1.00000
   1522       1.5357      1.00000
   1523       1.5421      1.00000
   1524       1.5433      1.00000
   1525       1.5483      1.00000
   1526       1.5578      1.00000
   1527       1.5645      1.00000
   1528       1.5678      1.00000
   1529       1.5706      1.00000
   1530       1.5746      1.00000
   1531       1.5831      1.00000
   1532       1.5845      1.00000
   1533       1.5887      1.00000
   1534       1.5910      1.00000
   1535       1.5984      1.00000
   1536       1.5988      1.00000
   1537       1.6101      1.00000
   1538       1.6112      1.00000
   1539       1.6195      1.00000
   1540       1.6211      1.00000
   1541       1.6263      1.00000
   1542       1.6358      1.00000
   1543       1.6363      1.00000
   1544       1.6443      1.00000
   1545       1.6552      1.00000
   1546       1.6587      1.00000
   1547       1.6607      1.00000
   1548       1.6681      1.00000
   1549       1.6832      1.00000
   1550       1.6863      1.00000
   1551       1.6917      1.00000
   1552       1.6945      1.00000
   1553       1.7324      1.00000
   1554       1.7376      1.00000
   1555       1.7488      1.00000
   1556       1.7592      1.00000
   1557       1.7769      1.00000
   1558       1.7855      1.00000
   1559       1.7864      1.00000
   1560       1.7968      1.00000
   1561       1.8158      1.00000
   1562       1.8250      1.00000
   1563       1.8383      1.00000
   1564       1.8495      1.00000
   1565       1.8554      1.00000
   1566       1.8639      1.00000
   1567       1.8658      1.00000
   1568       1.8776      1.00000
   1569       1.8867      1.00000
   1570       1.8921      1.00000
   1571       1.9030      1.00000
   1572       1.9079      1.00000
   1573       1.9198      1.00000
   1574       1.9213      1.00000
   1575       1.9298      1.00000
   1576       1.9377      1.00000
   1577       1.9712      1.00000
   1578       1.9721      1.00000
   1579       1.9766      1.00000
   1580       1.9855      1.00000
   1581       2.0011      1.00000
   1582       2.0126      1.00000
   1583       2.0174      1.00000
   1584       2.0197      1.00000
   1585       2.0780      1.00000
   1586       2.0943      1.00000
   1587       2.1070      1.00000
   1588       2.1135      1.00000
   1589       2.1268      1.00000
   1590       2.1397      1.00000
   1591       2.1431      1.00000
   1592       2.1582      1.00000
   1593       2.1663      1.00000
   1594       2.1737      1.00000
   1595       2.1788      1.00000
   1596       2.1855      1.00000
   1597       2.1882      1.00000
   1598       2.1940      1.00000
   1599       2.1946      1.00000
   1600       2.1960      1.00000
   1601       4.5073      0.00000
   1602       4.8587      0.00000
   1603       4.8693      0.00000
   1604       4.9243      0.00000
   1605       4.9243      0.00000
   1606       4.9488      0.00000
   1607       4.9741      0.00000
   1608       4.9774      0.00000
   1609       5.2885      0.00000
   1610       5.2937      0.00000
   1611       5.3320      0.00000
   1612       5.5748      0.00000
   1613       5.5952      0.00000
   1614       5.6164      0.00000
   1615       5.6228      0.00000
   1616       5.7716      0.00000
   1617       5.8051      0.00000
   1618       5.8392      0.00000
   1619       5.8582      0.00000
   1620       5.8763      0.00000
   1621       5.8798      0.00000
   1622       5.9108      0.00000
   1623       5.9310      0.00000
   1624       5.9560      0.00000
   1625       6.0359      0.00000
   1626       6.0369      0.00000
   1627       6.0570      0.00000
   1628       6.0764      0.00000
   1629       6.1616      0.00000
   1630       6.2674      0.00000
   1631       6.3099      0.00000
   1632       6.3246      0.00000
   1633       6.3548      0.00000
   1634       6.3677      0.00000
   1635       6.3784      0.00000
   1636       6.3814      0.00000
   1637       6.4092      0.00000
   1638       6.4290      0.00000
   1639       6.4476      0.00000
   1640       6.4594      0.00000
   1641       6.5432      0.00000
   1642       6.5492      0.00000
   1643       6.5968      0.00000
   1644       6.6447      0.00000
   1645       6.6603      0.00000
   1646       6.6675      0.00000
   1647       6.6749      0.00000
   1648       6.6904      0.00000
   1649       6.6922      0.00000
   1650       6.7153      0.00000
   1651       6.7159      0.00000
   1652       6.7460      0.00000
   1653       6.8252      0.00000
   1654       6.8316      0.00000
   1655       6.8378      0.00000
   1656       6.8502      0.00000
   1657       6.8552      0.00000
   1658       6.8667      0.00000
   1659       6.8772      0.00000
   1660       6.8837      0.00000
   1661       6.8868      0.00000
   1662       6.9000      0.00000
   1663       6.9063      0.00000
   1664       6.9278      0.00000
   1665       6.9403      0.00000
   1666       6.9493      0.00000
   1667       6.9529      0.00000
   1668       6.9623      0.00000
   1669       6.9731      0.00000
   1670       6.9779      0.00000
   1671       6.9823      0.00000
   1672       6.9851      0.00000
   1673       6.9966      0.00000
   1674       6.9995      0.00000
   1675       7.0221      0.00000
   1676       7.0565      0.00000
   1677       7.0877      0.00000
   1678       7.0913      0.00000
   1679       7.1332      0.00000
   1680       7.1335      0.00000
   1681       7.1405      0.00000
   1682       7.1511      0.00000
   1683       7.1604      0.00000
   1684       7.1641      0.00000
   1685       7.1686      0.00000
   1686       7.1715      0.00000
   1687       7.1770      0.00000
   1688       7.1934      0.00000
   1689       7.1950      0.00000
   1690       7.2073      0.00000
   1691       7.2099      0.00000
   1692       7.2201      0.00000
   1693       7.2245      0.00000
   1694       7.2272      0.00000
   1695       7.2328      0.00000
   1696       7.2429      0.00000
   1697       7.2459      0.00000
   1698       7.2519      0.00000
   1699       7.2555      0.00000
   1700       7.2596      0.00000
   1701       7.2659      0.00000
   1702       7.2708      0.00000
   1703       7.2763      0.00000
   1704       7.2857      0.00000
   1705       7.2894      0.00000
   1706       7.2999      0.00000
   1707       7.4147      0.00000
   1708       7.4196      0.00000
   1709       7.4430      0.00000
   1710       7.4555      0.00000
   1711       7.4726      0.00000
   1712       7.4905      0.00000
   1713       7.4976      0.00000
   1714       7.4981      0.00000
   1715       7.5038      0.00000
   1716       7.5107      0.00000
   1717       7.5211      0.00000
   1718       7.5300      0.00000
   1719       7.5323      0.00000
   1720       7.5389      0.00000
   1721       7.5455      0.00000
   1722       7.5482      0.00000
   1723       7.5608      0.00000
   1724       7.5810      0.00000
   1725       7.5862      0.00000
   1726       7.5962      0.00000
   1727       7.6040      0.00000
   1728       7.6058      0.00000
   1729       7.6210      0.00000
   1730       7.6236      0.00000
   1731       7.6310      0.00000
   1732       7.6426      0.00000
   1733       7.6454      0.00000
   1734       7.6501      0.00000
   1735       7.6663      0.00000
   1736       7.6669      0.00000
   1737       7.6719      0.00000
   1738       7.6808      0.00000
   1739       7.6866      0.00000
   1740       7.6936      0.00000
   1741       7.7029      0.00000
   1742       7.7092      0.00000
   1743       7.7211      0.00000
   1744       7.7232      0.00000
   1745       7.7304      0.00000
   1746       7.7361      0.00000
   1747       7.7385      0.00000
   1748       7.7522      0.00000
   1749       7.7731      0.00000
   1750       7.7921      0.00000
   1751       7.7945      0.00000
   1752       7.8077      0.00000
   1753       7.8154      0.00000
   1754       7.8843      0.00000
   1755       7.9286      0.00000
   1756       7.9317      0.00000
   1757       7.9609      0.00000
   1758       7.9724      0.00000
   1759       7.9815      0.00000
   1760       7.9857      0.00000
   1761       8.0034      0.00000
   1762       8.0074      0.00000
   1763       8.0172      0.00000
   1764       8.0275      0.00000
   1765       8.0415      0.00000
   1766       8.0518      0.00000
   1767       8.0579      0.00000
   1768       8.0677      0.00000
   1769       8.0753      0.00000
   1770       8.0933      0.00000
   1771       8.0959      0.00000
   1772       8.1043      0.00000
   1773       8.1096      0.00000
   1774       8.1177      0.00000
   1775       8.1280      0.00000
   1776       8.1349      0.00000
   1777       8.1394      0.00000
   1778       8.1514      0.00000
   1779       8.1549      0.00000
   1780       8.1606      0.00000
   1781       8.1655      0.00000
   1782       8.1752      0.00000
   1783       8.1875      0.00000
   1784       8.1918      0.00000
   1785       8.1971      0.00000
   1786       8.1980      0.00000
   1787       8.2082      0.00000
   1788       8.2162      0.00000
   1789       8.2200      0.00000
   1790       8.2241      0.00000
   1791       8.2401      0.00000
   1792       8.2471      0.00000
   1793       8.2519      0.00000
   1794       8.2626      0.00000
   1795       8.2709      0.00000
   1796       8.2765      0.00000
   1797       8.2896      0.00000
   1798       8.2932      0.00000
   1799       8.2966      0.00000
   1800       8.3036      0.00000
   1801       8.3140      0.00000
   1802       8.3175      0.00000
   1803       8.3259      0.00000
   1804       8.3353      0.00000
   1805       8.3431      0.00000
   1806       8.3548      0.00000
   1807       8.3610      0.00000
   1808       8.3711      0.00000
   1809       8.3791      0.00000
   1810       8.3862      0.00000
   1811       8.3926      0.00000
   1812       8.3995      0.00000
   1813       8.4126      0.00000
   1814       8.4280      0.00000
   1815       8.4371      0.00000
   1816       8.4537      0.00000
   1817       8.4663      0.00000
   1818       8.4770      0.00000
   1819       8.4771      0.00000
   1820       8.4890      0.00000
   1821       8.5037      0.00000
   1822       8.5153      0.00000
   1823       8.5239      0.00000
   1824       8.5310      0.00000
   1825       8.5483      0.00000
   1826       8.5642      0.00000
   1827       8.5877      0.00000
   1828       8.5947      0.00000
   1829       8.6020      0.00000
   1830       8.6074      0.00000
   1831       8.6133      0.00000
   1832       8.6286      0.00000
   1833       8.6386      0.00000
   1834       8.6446      0.00000
   1835       8.6555      0.00000
   1836       8.6650      0.00000
   1837       8.6712      0.00000
   1838       8.6800      0.00000
   1839       8.6871      0.00000
   1840       8.6946      0.00000
   1841       8.6999      0.00000
   1842       8.7108      0.00000
   1843       8.7179      0.00000
   1844       8.7308      0.00000
   1845       8.7439      0.00000
   1846       8.7571      0.00000
   1847       8.7647      0.00000
   1848       8.7710      0.00000
   1849       8.7807      0.00000
   1850       8.7997      0.00000
   1851       8.8035      0.00000
   1852       8.8160      0.00000
   1853       8.8249      0.00000
   1854       8.8376      0.00000
   1855       8.8507      0.00000
   1856       8.8556      0.00000
   1857       8.8636      0.00000
   1858       8.8762      0.00000
   1859       8.8887      0.00000
   1860       8.8994      0.00000
   1861       8.9111      0.00000
   1862       8.9262      0.00000
   1863       8.9288      0.00000
   1864       8.9409      0.00000
   1865       8.9582      0.00000
   1866       8.9628      0.00000
   1867       8.9688      0.00000
   1868       8.9749      0.00000
   1869       8.9922      0.00000
   1870       9.0059      0.00000
   1871       9.0161      0.00000
   1872       9.0170      0.00000
   1873       9.0376      0.00000
   1874       9.0452      0.00000
   1875       9.0584      0.00000
   1876       9.0635      0.00000
   1877       9.0753      0.00000
   1878       9.0910      0.00000
   1879       9.0986      0.00000
   1880       9.1135      0.00000
   1881       9.1221      0.00000
   1882       9.1394      0.00000
   1883       9.1432      0.00000
   1884       9.1508      0.00000
   1885       9.1657      0.00000
   1886       9.1752      0.00000
   1887       9.1944      0.00000
   1888       9.2039      0.00000
   1889       9.2134      0.00000
   1890       9.2437      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9352      1.00000
      2     -54.9316      1.00000
      3     -49.7688      1.00000
      4     -49.7669      1.00000
      5     -49.7648      1.00000
      6     -49.7624      1.00000
      7     -49.7562      1.00000
      8     -49.7552      1.00000
      9     -49.7144      1.00000
     10     -49.7101      1.00000
     11     -49.7089      1.00000
     12     -49.7088      1.00000
     13     -49.6951      1.00000
     14     -49.6923      1.00000
     15     -49.6904      1.00000
     16     -49.6847      1.00000
     17     -49.6840      1.00000
     18     -49.6799      1.00000
     19     -49.6780      1.00000
     20     -49.6751      1.00000
     21     -49.6708      1.00000
     22     -49.6695      1.00000
     23     -49.6537      1.00000
     24     -49.6526      1.00000
     25     -49.6479      1.00000
     26     -49.6472      1.00000
     27     -49.6456      1.00000
     28     -49.6327      1.00000
     29     -49.6313      1.00000
     30     -49.6309      1.00000
     31     -49.6277      1.00000
     32     -49.6273      1.00000
     33     -49.6261      1.00000
     34     -49.6258      1.00000
     35     -49.6257      1.00000
     36     -49.6256      1.00000
     37     -49.6244      1.00000
     38     -49.6234      1.00000
     39     -49.6234      1.00000
     40     -49.6234      1.00000
     41     -49.6225      1.00000
     42     -49.6216      1.00000
     43     -49.6168      1.00000
     44     -49.6160      1.00000
     45     -49.6135      1.00000
     46     -49.6129      1.00000
     47     -49.6126      1.00000
     48     -49.6092      1.00000
     49     -49.6089      1.00000
     50     -49.6086      1.00000
     51     -49.6083      1.00000
     52     -49.6078      1.00000
     53     -49.6058      1.00000
     54     -49.6053      1.00000
     55     -49.6053      1.00000
     56     -49.6037      1.00000
     57     -49.6037      1.00000
     58     -49.6024      1.00000
     59     -49.6019      1.00000
     60     -49.6013      1.00000
     61     -49.6008      1.00000
     62     -49.6000      1.00000
     63     -49.5991      1.00000
     64     -49.5981      1.00000
     65     -49.5979      1.00000
     66     -49.5970      1.00000
     67     -49.5968      1.00000
     68     -49.5959      1.00000
     69     -49.5932      1.00000
     70     -49.5914      1.00000
     71     -49.5893      1.00000
     72     -49.5887      1.00000
     73     -49.5869      1.00000
     74     -49.5862      1.00000
     75     -49.5859      1.00000
     76     -49.5854      1.00000
     77     -49.5852      1.00000
     78     -49.5847      1.00000
     79     -49.5844      1.00000
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   1656       6.9866      0.00000
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   1661       7.0453      0.00000
   1662       7.0462      0.00000
   1663       7.0553      0.00000
   1664       7.0589      0.00000
   1665       7.0658      0.00000
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   1496       4.1692      0.00000
   1497       4.1753      0.00000
   1498       4.1795      0.00000
   1499       4.1804      0.00000
   1500       4.1851      0.00000
   1501       4.1853      0.00000
   1502       4.1918      0.00000
   1503       4.1976      0.00000
   1504       4.2024      0.00000
   1505       4.2071      0.00000
   1506       4.2086      0.00000
   1507       4.2147      0.00000
   1508       4.2189      0.00000
   1509       4.2212      0.00000
   1510       4.2259      0.00000
   1511       4.2263      0.00000
   1512       4.2342      0.00000
   1513       4.2447      0.00000
   1514       4.2459      0.00000
   1515       4.2520      0.00000
   1516       4.2531      0.00000
   1517       4.2568      0.00000
   1518       4.2633      0.00000
   1519       4.2645      0.00000
   1520       4.2689      0.00000
   1521       4.2719      0.00000
   1522       4.2809      0.00000
   1523       4.2892      0.00000
   1524       4.3023      0.00000
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   1528       4.3279      0.00000
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   1562       4.5789      0.00000
   1563       4.5933      0.00000
   1564       4.5987      0.00000
   1565       4.6055      0.00000
   1566       4.6191      0.00000
   1567       4.6353      0.00000
   1568       4.6442      0.00000
   1569       4.6455      0.00000
   1570       4.6551      0.00000
   1571       4.6595      0.00000
   1572       4.6638      0.00000
   1573       4.6678      0.00000
   1574       4.6905      0.00000
   1575       4.6957      0.00000
   1576       4.6965      0.00000
   1577       4.7048      0.00000
   1578       4.7281      0.00000
   1579       4.7288      0.00000
   1580       4.7427      0.00000
   1581       4.7459      0.00000
   1582       4.7563      0.00000
   1583       4.7681      0.00000
   1584       4.7839      0.00000
   1585       4.8313      0.00000
   1586       4.8343      0.00000
   1587       4.8529      0.00000
   1588       4.8541      0.00000
   1589       4.8719      0.00000
   1590       4.8862      0.00000
   1591       4.9009      0.00000
   1592       4.9074      0.00000
   1593       4.9251      0.00000
   1594       4.9433      0.00000
   1595       4.9445      0.00000
   1596       4.9462      0.00000
   1597       4.9498      0.00000
   1598       4.9561      0.00000
   1599       4.9638      0.00000
   1600       4.9668      0.00000
   1601       4.9801      0.00000
   1602       5.2082      0.00000
   1603       5.2202      0.00000
   1604       5.2382      0.00000
   1605       5.2491      0.00000
   1606       5.2898      0.00000
   1607       5.3027      0.00000
   1608       5.3192      0.00000
   1609       5.5898      0.00000
   1610       5.6111      0.00000
   1611       5.6383      0.00000
   1612       5.8560      0.00000
   1613       5.8629      0.00000
   1614       5.8805      0.00000
   1615       5.8944      0.00000
   1616       5.9971      0.00000
   1617       6.0390      0.00000
   1618       6.0818      0.00000
   1619       6.1148      0.00000
   1620       6.1153      0.00000
   1621       6.1293      0.00000
   1622       6.1579      0.00000
   1623       6.1870      0.00000
   1624       6.2315      0.00000
   1625       6.2579      0.00000
   1626       6.3224      0.00000
   1627       6.3297      0.00000
   1628       6.3416      0.00000
   1629       6.3752      0.00000
   1630       6.5263      0.00000
   1631       6.5435      0.00000
   1632       6.5775      0.00000
   1633       6.5881      0.00000
   1634       6.5905      0.00000
   1635       6.6047      0.00000
   1636       6.6138      0.00000
   1637       6.6305      0.00000
   1638       6.6432      0.00000
   1639       6.6468      0.00000
   1640       6.6808      0.00000
   1641       6.7284      0.00000
   1642       6.7637      0.00000
   1643       6.7825      0.00000
   1644       6.8214      0.00000
   1645       6.8262      0.00000
   1646       6.8357      0.00000
   1647       6.8453      0.00000
   1648       6.8561      0.00000
   1649       6.8745      0.00000
   1650       6.8834      0.00000
   1651       6.8968      0.00000
   1652       6.9377      0.00000
   1653       6.9507      0.00000
   1654       6.9749      0.00000
   1655       6.9793      0.00000
   1656       7.0009      0.00000
   1657       7.0040      0.00000
   1658       7.0113      0.00000
   1659       7.0229      0.00000
   1660       7.0366      0.00000
   1661       7.0375      0.00000
   1662       7.0466      0.00000
   1663       7.0613      0.00000
   1664       7.0678      0.00000
   1665       7.0751      0.00000
   1666       7.0759      0.00000
   1667       7.0877      0.00000
   1668       7.0894      0.00000
   1669       7.0948      0.00000
   1670       7.1119      0.00000
   1671       7.1189      0.00000
   1672       7.1257      0.00000
   1673       7.1310      0.00000
   1674       7.1377      0.00000
   1675       7.2242      0.00000
   1676       7.2442      0.00000
   1677       7.2560      0.00000
   1678       7.2593      0.00000
   1679       7.2667      0.00000
   1680       7.2797      0.00000
   1681       7.2854      0.00000
   1682       7.2872      0.00000
   1683       7.2905      0.00000
   1684       7.2976      0.00000
   1685       7.3068      0.00000
   1686       7.3085      0.00000
   1687       7.3185      0.00000
   1688       7.3187      0.00000
   1689       7.3298      0.00000
   1690       7.3310      0.00000
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   1692       7.3519      0.00000
   1693       7.3575      0.00000
   1694       7.3742      0.00000
   1695       7.3820      0.00000
   1696       7.3847      0.00000
   1697       7.3869      0.00000
   1698       7.3926      0.00000
   1699       7.3973      0.00000
   1700       7.4026      0.00000
   1701       7.4121      0.00000
   1702       7.4137      0.00000
   1703       7.4151      0.00000
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   1705       7.4426      0.00000
   1706       7.4467      0.00000
   1707       7.6085      0.00000
   1708       7.6144      0.00000
   1709       7.6250      0.00000
   1710       7.6324      0.00000
   1711       7.6459      0.00000
   1712       7.6625      0.00000
   1713       7.6747      0.00000
   1714       7.6773      0.00000
   1715       7.6914      0.00000
   1716       7.6930      0.00000
   1717       7.6985      0.00000
   1718       7.7094      0.00000
   1719       7.7103      0.00000
   1720       7.7235      0.00000
   1721       7.7241      0.00000
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   1724       7.7692      0.00000
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   1727       7.7813      0.00000
   1728       7.7905      0.00000
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   1732       7.8129      0.00000
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   1735       7.8289      0.00000
   1736       7.8352      0.00000
   1737       7.8368      0.00000
   1738       7.8478      0.00000
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   1740       7.8647      0.00000
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   1745       7.8970      0.00000
   1746       7.9028      0.00000
   1747       7.9099      0.00000
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   1753       7.9771      0.00000
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   1755       8.0864      0.00000
   1756       8.1041      0.00000
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   1890       9.3701      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9352      1.00000
      2     -54.9316      1.00000
      3     -49.7688      1.00000
      4     -49.7669      1.00000
      5     -49.7648      1.00000
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     10     -49.7101      1.00000
     11     -49.7089      1.00000
     12     -49.7088      1.00000
     13     -49.6951      1.00000
     14     -49.6923      1.00000
     15     -49.6904      1.00000
     16     -49.6847      1.00000
     17     -49.6840      1.00000
     18     -49.6799      1.00000
     19     -49.6780      1.00000
     20     -49.6751      1.00000
     21     -49.6708      1.00000
     22     -49.6695      1.00000
     23     -49.6537      1.00000
     24     -49.6526      1.00000
     25     -49.6479      1.00000
     26     -49.6472      1.00000
     27     -49.6456      1.00000
     28     -49.6327      1.00000
     29     -49.6313      1.00000
     30     -49.6309      1.00000
     31     -49.6277      1.00000
     32     -49.6273      1.00000
     33     -49.6261      1.00000
     34     -49.6258      1.00000
     35     -49.6257      1.00000
     36     -49.6256      1.00000
     37     -49.6244      1.00000
     38     -49.6234      1.00000
     39     -49.6234      1.00000
     40     -49.6234      1.00000
     41     -49.6225      1.00000
     42     -49.6216      1.00000
     43     -49.6168      1.00000
     44     -49.6160      1.00000
     45     -49.6135      1.00000
     46     -49.6129      1.00000
     47     -49.6126      1.00000
     48     -49.6092      1.00000
     49     -49.6089      1.00000
     50     -49.6086      1.00000
     51     -49.6082      1.00000
     52     -49.6078      1.00000
     53     -49.6058      1.00000
     54     -49.6053      1.00000
     55     -49.6053      1.00000
     56     -49.6037      1.00000
     57     -49.6037      1.00000
     58     -49.6024      1.00000
     59     -49.6019      1.00000
     60     -49.6013      1.00000
     61     -49.6008      1.00000
     62     -49.6000      1.00000
     63     -49.5991      1.00000
     64     -49.5981      1.00000
     65     -49.5979      1.00000
     66     -49.5970      1.00000
     67     -49.5968      1.00000
     68     -49.5959      1.00000
     69     -49.5932      1.00000
     70     -49.5914      1.00000
     71     -49.5893      1.00000
     72     -49.5887      1.00000
     73     -49.5869      1.00000
     74     -49.5862      1.00000
     75     -49.5859      1.00000
     76     -49.5854      1.00000
     77     -49.5852      1.00000
     78     -49.5847      1.00000
     79     -49.5844      1.00000
     80     -49.5843      1.00000
     81     -49.5842      1.00000
     82     -49.5840      1.00000
     83     -49.5822      1.00000
     84     -49.5819      1.00000
     85     -49.5814      1.00000
     86     -49.5797      1.00000
     87     -49.5795      1.00000
     88     -49.5781      1.00000
     89     -49.5780      1.00000
     90     -49.5773      1.00000
     91     -49.5765      1.00000
     92     -49.5765      1.00000
     93     -49.5763      1.00000
     94     -49.5761      1.00000
     95     -49.5758      1.00000
     96     -49.5755      1.00000
     97     -49.5750      1.00000
     98     -49.5749      1.00000
     99     -49.5726      1.00000
    100     -49.5719      1.00000
    101     -49.5705      1.00000
    102     -49.5697      1.00000
    103     -49.5696      1.00000
    104     -49.5685      1.00000
    105     -49.5685      1.00000
    106     -49.5671      1.00000
    107     -49.5665      1.00000
    108     -49.5664      1.00000
    109     -49.5661      1.00000
    110     -49.5655      1.00000
    111     -49.5649      1.00000
    112     -49.5647      1.00000
    113     -49.5642      1.00000
    114     -49.5637      1.00000
    115     -49.5630      1.00000
    116     -49.5626      1.00000
    117     -49.5626      1.00000
    118     -49.5618      1.00000
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    120     -49.5603      1.00000
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    123     -49.5575      1.00000
    124     -49.5563      1.00000
    125     -49.5554      1.00000
    126     -49.5550      1.00000
    127     -49.5528      1.00000
    128     -49.5513      1.00000
    129     -49.5513      1.00000
    130     -49.5509      1.00000
    131     -49.5506      1.00000
    132     -49.5499      1.00000
    133     -49.5497      1.00000
    134     -49.5495      1.00000
    135     -49.5485      1.00000
    136     -49.5484      1.00000
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    138     -49.5459      1.00000
    139     -49.5453      1.00000
    140     -49.5443      1.00000
    141     -49.5441      1.00000
    142     -49.5421      1.00000
    143     -49.5398      1.00000
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    146     -49.5385      1.00000
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    148     -49.5369      1.00000
    149     -49.5366      1.00000
    150     -49.5356      1.00000
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    152     -49.5338      1.00000
    153     -49.5324      1.00000
    154     -49.5317      1.00000
    155     -49.5310      1.00000
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    157     -49.5297      1.00000
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    159     -49.5292      1.00000
    160     -49.5290      1.00000
    161     -49.5287      1.00000
    162     -49.5280      1.00000
    163     -49.5274      1.00000
    164     -49.5265      1.00000
    165     -49.5263      1.00000
    166     -49.5258      1.00000
    167     -49.5253      1.00000
    168     -49.5253      1.00000
    169     -49.5243      1.00000
    170     -49.5223      1.00000
    171     -49.5214      1.00000
    172     -49.5207      1.00000
    173     -49.5202      1.00000
    174     -49.5201      1.00000
    175     -49.5167      1.00000
    176     -49.5161      1.00000
    177     -49.5141      1.00000
    178     -49.5138      1.00000
    179     -49.5129      1.00000
    180     -49.5101      1.00000
    181     -49.5047      1.00000
    182     -49.5017      1.00000
    183     -49.4998      1.00000
    184     -49.4974      1.00000
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   1497       4.1759      0.00000
   1498       4.1784      0.00000
   1499       4.1786      0.00000
   1500       4.1816      0.00000
   1501       4.1907      0.00000
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   1503       4.1978      0.00000
   1504       4.1994      0.00000
   1505       4.2017      0.00000
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   1514       4.2455      0.00000
   1515       4.2485      0.00000
   1516       4.2533      0.00000
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   1521       4.2744      0.00000
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   1524       4.3047      0.00000
   1525       4.3067      0.00000
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   1527       4.3263      0.00000
   1528       4.3286      0.00000
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   1570       4.6547      0.00000
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   1577       4.7270      0.00000
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   1582       4.7509      0.00000
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   1604       5.2351      0.00000
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   1887       9.3234      0.00000
   1888       9.3371      0.00000
   1889       9.3502      0.00000
   1890       9.3688      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.775   0.013   0.011   6.331  -0.005  -0.004   0.001  -0.002
  0.013 -49.775   0.012  -0.005   6.331  -0.005  -0.007   0.018
  0.011   0.012 -49.776  -0.004  -0.005   6.331  -0.007   0.017
  6.331  -0.005  -0.004   4.600   0.001   0.001  -0.000   0.000
 -0.005   6.331  -0.005   0.001   4.600   0.001   0.000  -0.000
 -0.004  -0.005   6.331   0.001   0.001   4.600   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.002   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.770   0.013   0.010   6.329  -0.005  -0.004   0.001  -0.002
  0.013 -49.769   0.011  -0.005   6.329  -0.005  -0.008   0.020
  0.010   0.011 -49.770  -0.004  -0.005   6.329  -0.007   0.018
  6.329  -0.005  -0.004   4.604   0.001   0.001  -0.000   0.000
 -0.005   6.329  -0.005   0.001   4.604   0.001   0.000  -0.000
 -0.004  -0.005   6.329   0.001   0.001   4.604   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.952  45.558
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.061   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.010   0.009   0.802   0.012   0.010   0.014   0.003   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.003   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.002
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.002   0.028
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.280
    2        0.138   6.089   0.056   6.283
    3        0.137   6.088   0.055   6.280
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.057   6.284
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.057   6.284
    9        2.032   5.860   0.258   8.150
   10        2.032   5.861   0.260   8.153
   11        2.032   5.861   0.258   8.151
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.151
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.151
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.033   5.862   0.269   8.164
   19        2.033   5.863   0.271   8.167
   20        2.033   5.862   0.269   8.164
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.264   8.158
   26        2.033   5.861   0.266   8.160
   27        2.033   5.861   0.264   8.158
   28        2.033   5.861   0.266   8.160
   29        2.033   5.862   0.269   8.165
   30        2.033   5.862   0.267   8.162
   31        2.033   5.863   0.270   8.165
   32        2.033   5.862   0.267   8.162
   33        2.034   5.866   0.277   8.178
   34        2.035   5.866   0.278   8.180
   35        2.034   5.867   0.277   8.178
   36        2.035   5.866   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.035   5.867   0.280   8.182
   39        2.036   5.867   0.280   8.182
   40        2.036   5.867   0.280   8.182
   41        2.038   5.868   0.296   8.202
   42        2.037   5.868   0.296   8.201
   43        2.038   5.868   0.296   8.202
   44        2.037   5.868   0.296   8.201
   45        2.037   5.869   0.300   8.206
   46        2.037   5.868   0.294   8.199
   47        2.037   5.869   0.299   8.205
   48        2.037   5.868   0.294   8.199
   49        2.037   5.868   0.291   8.195
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.290   8.195
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.037   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.037   5.867   0.289   8.193
   57        2.036   5.867   0.287   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.287   8.191
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.292   8.198
   62        2.036   5.867   0.288   8.191
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.287   8.191
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.798  12.527
   67        0.328   6.403   5.796  12.527
   68        0.328   6.402   5.798  12.528
   69        0.328   6.403   5.797  12.528
   70        0.323   6.392   5.815  12.530
   71        0.328   6.403   5.797  12.528
   72        0.323   6.392   5.815  12.530
   73        0.328   6.403   5.794  12.525
   74        0.323   6.394   5.809  12.527
   75        0.328   6.403   5.794  12.526
   76        0.324   6.395   5.810  12.528
   77        0.328   6.404   5.794  12.527
   78        0.329   6.404   5.795  12.528
   79        0.328   6.404   5.794  12.526
   80        0.328   6.404   5.795  12.527
   81        0.326   6.398   5.816  12.540
   82        0.330   6.406   5.800  12.536
   83        0.326   6.399   5.816  12.540
   84        0.330   6.406   5.800  12.536
   85        0.330   6.407   5.800  12.537
   86        0.330   6.406   5.799  12.535
   87        0.330   6.407   5.800  12.537
   88        0.330   6.406   5.799  12.535
   89        0.319   6.386   5.814  12.519
   90        0.327   6.401   5.792  12.520
   91        0.319   6.386   5.814  12.518
   92        0.327   6.401   5.793  12.520
   93        0.326   6.400   5.792  12.518
   94        0.326   6.399   5.791  12.517
   95        0.326   6.400   5.792  12.518
   96        0.326   6.399   5.791  12.517
   97        0.325   6.396   5.793  12.513
   98        0.324   6.395   5.795  12.514
   99        0.325   6.396   5.793  12.513
  100        0.324   6.394   5.795  12.513
  101        0.324   6.393   5.796  12.513
  102        0.324   6.394   5.796  12.513
  103        0.324   6.393   5.796  12.513
  104        0.324   6.394   5.796  12.514
  105        0.328   6.404   5.802  12.534
  106        0.328   6.403   5.796  12.527
  107        0.328   6.404   5.802  12.533
  108        0.328   6.403   5.796  12.526
  109        0.328   6.404   5.803  12.535
  110        0.328   6.403   5.796  12.526
  111        0.328   6.404   5.804  12.536
  112        0.328   6.403   5.796  12.527
  113        0.322   6.390   5.786  12.499
  114        0.320   6.385   5.795  12.500
  115        0.322   6.390   5.787  12.499
  116        0.320   6.386   5.796  12.502
  117        0.323   6.390   5.787  12.500
  118        0.320   6.385   5.794  12.499
  119        0.323   6.390   5.787  12.500
  120        0.319   6.384   5.794  12.498
  121        0.322   6.390   5.788  12.500
  122        0.322   6.390   5.787  12.499
  123        0.323   6.390   5.788  12.501
  124        0.322   6.390   5.787  12.500
  125        0.317   6.380   5.803  12.499
  126        0.323   6.391   5.790  12.505
  127        0.317   6.381   5.803  12.500
  128        0.323   6.391   5.790  12.504
  129        0.353   0.446   0.000   0.799
  130        0.353   0.446   0.000   0.799
  131        0.353   0.446   0.000   0.799
  132        0.353   0.446   0.000   0.799
  133        0.353   0.446   0.000   0.799
  134        0.353   0.445   0.000   0.798
  135        0.353   0.446   0.000   0.799
  136        0.353   0.445   0.000   0.798
  137        0.350   0.439   0.000   0.789
  138        0.350   0.439   0.000   0.789
  139        0.350   0.439   0.000   0.789
  140        0.350   0.439   0.000   0.789
  141        0.350   0.438   0.000   0.788
  142        0.351   0.439   0.000   0.789
  143        0.350   0.438   0.000   0.788
  144        0.351   0.439   0.000   0.790
  145        0.352   0.445   0.000   0.797
  146        0.352   0.445   0.000   0.797
  147        0.353   0.445   0.000   0.798
  148        0.352   0.445   0.000   0.797
  149        0.353   0.445   0.000   0.798
  150        0.352   0.445   0.000   0.797
  151        0.353   0.445   0.000   0.799
  152        0.353   0.446   0.000   0.798
  153        0.353   0.446   0.000   0.799
  154        0.353   0.446   0.000   0.798
  155        0.354   0.447   0.000   0.801
  156        0.353   0.446   0.000   0.799
  157        0.354   0.447   0.000   0.801
  158        0.353   0.446   0.000   0.799
  159        1.548   3.414   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.414   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.420   0.000   4.968
  165        1.548   3.417   0.000   4.964
  166        1.548   3.420   0.000   4.968
  167        1.553   3.429   0.000   4.982
  168        1.553   3.428   0.000   4.981
  169        1.553   3.429   0.000   4.982
  170        1.553   3.428   0.000   4.981
  171        1.553   3.430   0.000   4.983
  172        1.553   3.428   0.000   4.981
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.017
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.018
  179        1.564   3.452   0.000   5.015
  180        1.563   3.454   0.000   5.018
  181        1.564   3.452   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.518   0.000   5.076
  184        1.558   3.520   0.000   5.078
  185        1.558   3.518   0.000   5.076
  186        1.558   3.520   0.000   5.078
  187        1.558   3.521   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.521   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.446   0.000   5.008
  193        1.562   3.448   0.000   5.010
  194        1.562   3.446   0.000   5.008
  195        1.562   3.449   0.000   5.010
  196        1.562   3.447   0.000   5.009
  197        1.562   3.449   0.000   5.010
  198        1.562   3.447   0.000   5.009
  199        1.557   3.516   0.000   5.072
  200        1.557   3.515   0.000   5.072
  201        1.557   3.515   0.000   5.072
  202        1.557   3.515   0.000   5.072
  203        1.557   3.515   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.515   0.000   5.072
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.077
  208        1.558   3.522   0.000   5.080
  209        1.559   3.519   0.000   5.077
  210        1.558   3.522   0.000   5.080
  211        1.558   3.523   0.000   5.082
  212        1.558   3.521   0.000   5.080
  213        1.558   3.523   0.000   5.082
  214        1.558   3.522   0.000   5.080
  215        1.570   3.471   0.000   5.041
  216        1.558   3.519   0.000   5.076
  217        1.570   3.471   0.000   5.041
  218        1.558   3.519   0.000   5.076
  219        1.558   3.521   0.000   5.078
  220        1.558   3.519   0.000   5.077
  221        1.558   3.521   0.000   5.078
  222        1.558   3.519   0.000   5.077
  223        1.556   3.514   0.000   5.070
  224        1.556   3.512   0.000   5.068
  225        1.556   3.514   0.000   5.070
  226        1.556   3.512   0.000   5.068
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.510   0.000   5.066
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.075
  232        1.557   3.516   0.000   5.073
  233        1.557   3.518   0.000   5.075
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.015
  240        1.564   3.452   0.000   5.016
  241        1.564   3.452   0.000   5.015
  242        1.564   3.452   0.000   5.016
  243        1.563   3.452   0.000   5.016
  244        1.564   3.454   0.000   5.017
  245        1.563   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.017
  247        1.558   3.524   0.000   5.082
  248        1.558   3.522   0.000   5.080
  249        1.558   3.524   0.000   5.082
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.521   0.000   5.079
  253        1.558   3.523   0.000   5.082
  254        1.558   3.521   0.000   5.079
  255        1.562   3.451   0.000   5.013
  256        1.562   3.449   0.000   5.011
  257        1.562   3.451   0.000   5.013
  258        1.562   3.449   0.000   5.011
  259        1.562   3.452   0.000   5.014
  260        1.562   3.450   0.000   5.012
  261        1.562   3.452   0.000   5.014
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.516   0.000   5.073
  268        1.557   3.516   0.000   5.073
  269        1.557   3.516   0.000   5.073
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.078
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.078
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.010
  280        1.558   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.558   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.456   0.000   5.013
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.013
  287        1.562   3.440   0.000   5.003
  288        1.562   3.441   0.000   5.003
  289        1.562   3.440   0.000   5.002
  290        1.562   3.441   0.000   5.003
  291        1.562   3.438   0.000   5.000
  292        1.562   3.442   0.000   5.004
  293        1.562   3.438   0.000   5.000
  294        1.562   3.442   0.000   5.004
  295        1.558   3.511   0.000   5.068
  296        1.558   3.512   0.000   5.070
  297        1.558   3.511   0.000   5.069
  298        1.558   3.513   0.000   5.070
  299        1.558   3.512   0.000   5.070
  300        1.558   3.513   0.000   5.070
  301        1.558   3.512   0.000   5.070
  302        1.558   3.513   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.525   0.000   5.082
  308        1.557   3.521   0.000   5.078
  309        1.557   3.525   0.000   5.083
  310        1.557   3.521   0.000   5.078
  311        1.557   3.450   0.000   5.007
  312        1.557   3.452   0.000   5.009
  313        1.557   3.450   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.451   0.000   5.007
  317        1.557   3.452   0.000   5.009
  318        1.557   3.450   0.000   5.007
  319        1.563   3.447   0.000   5.010
  320        1.563   3.442   0.000   5.005
  321        1.563   3.447   0.000   5.010
  322        1.563   3.442   0.000   5.005
  323        1.563   3.443   0.000   5.006
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.006
  326        1.563   3.443   0.000   5.006
  327        1.558   3.512   0.000   5.070
  328        1.558   3.512   0.000   5.070
  329        1.558   3.512   0.000   5.070
  330        1.558   3.512   0.000   5.070
  331        1.558   3.511   0.000   5.069
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.069
  334        1.558   3.513   0.000   5.071
  335        1.569   3.476   0.000   5.045
  336        1.557   3.521   0.000   5.078
  337        1.569   3.476   0.000   5.045
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.510   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.510   0.000   5.062
  348        1.552   3.510   0.000   5.063
  349        1.552   3.510   0.000   5.062
  350        1.552   3.510   0.000   5.063
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.509   0.000   5.065
  354        1.557   3.507   0.000   5.064
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.070
  360        1.558   3.511   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.511   0.000   5.069
  363        1.570   3.468   0.000   5.038
  364        1.558   3.512   0.000   5.069
  365        1.570   3.468   0.000   5.038
  366        1.558   3.512   0.000   5.069
  367        2.260   6.286   1.996  10.543
  368        2.260   6.286   1.996  10.542
--------------------------------------------------
tot        475.0901537.649 391.0392403.778
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.022
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.022
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.776   3.870
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.776   3.870
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.790   3.884
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.790   3.884
   77        0.017   0.078   3.834   3.929
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.834   3.929
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.783   3.877
   82        0.017   0.077   3.826   3.920
   83        0.018   0.075   3.783   3.877
   84        0.017   0.077   3.826   3.920
   85        0.017   0.077   3.826   3.920
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.920
   88        0.017   0.077   3.827   3.921
   89        0.019   0.071   3.773   3.864
   90        0.017   0.076   3.834   3.928
   91        0.019   0.071   3.773   3.863
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.836   3.928
   97        0.019   0.078   3.836   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.836   3.932
  100        0.019   0.077   3.831   3.928
  101        0.019   0.077   3.829   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.829   3.924
  104        0.019   0.077   3.829   3.925
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.837   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.080   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.850   3.954
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.935
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.817   3.918
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.346   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.345   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.342
  193        0.013   0.329   0.000   0.342
  194        0.013   0.329   0.000   0.342
  195        0.013   0.329   0.000   0.342
  196        0.013   0.329   0.000   0.342
  197        0.013   0.329   0.000   0.342
  198        0.013   0.329   0.000   0.342
  199        0.008   0.178   0.000   0.186
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.192   0.000   0.199
  208        0.008   0.182   0.000   0.190
  209        0.007   0.192   0.000   0.199
  210        0.008   0.182   0.000   0.189
  211        0.008   0.183   0.000   0.191
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.191
  214        0.008   0.183   0.000   0.191
  215        0.007   0.108   0.000   0.114
  216        0.008   0.178   0.000   0.185
  217        0.007   0.108   0.000   0.114
  218        0.008   0.178   0.000   0.185
  219        0.008   0.176   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.176   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.168   0.000   0.175
  224        0.007   0.168   0.000   0.175
  225        0.007   0.168   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.170   0.000   0.177
  228        0.007   0.165   0.000   0.172
  229        0.007   0.170   0.000   0.177
  230        0.007   0.165   0.000   0.172
  231        0.007   0.173   0.000   0.180
  232        0.007   0.174   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.174   0.000   0.181
  235        0.006   0.111   0.000   0.118
  236        0.007   0.174   0.000   0.182
  237        0.006   0.111   0.000   0.118
  238        0.007   0.174   0.000   0.182
  239        0.014   0.342   0.000   0.355
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.355
  242        0.014   0.344   0.000   0.358
  243        0.013   0.336   0.000   0.350
  244        0.014   0.342   0.000   0.356
  245        0.013   0.337   0.000   0.350
  246        0.014   0.342   0.000   0.356
  247        0.008   0.176   0.000   0.183
  248        0.008   0.181   0.000   0.189
  249        0.008   0.176   0.000   0.184
  250        0.008   0.181   0.000   0.189
  251        0.008   0.180   0.000   0.188
  252        0.008   0.183   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.183   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.330   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.182
  268        0.007   0.176   0.000   0.183
  269        0.007   0.174   0.000   0.182
  270        0.007   0.176   0.000   0.183
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.180
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.181
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.175   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.321   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.321   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.318   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.318   0.000   0.331
  287        0.013   0.337   0.000   0.350
  288        0.013   0.337   0.000   0.350
  289        0.013   0.337   0.000   0.350
  290        0.013   0.338   0.000   0.350
  291        0.012   0.327   0.000   0.339
  292        0.013   0.336   0.000   0.349
  293        0.012   0.327   0.000   0.339
  294        0.013   0.336   0.000   0.349
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.183
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.183
  307        0.007   0.169   0.000   0.176
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.176
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.329
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.329
  315        0.013   0.314   0.000   0.327
  316        0.012   0.310   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.310   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.353
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.353
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.354
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.354
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.184
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.184
  331        0.008   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.008   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.108   0.000   0.115
  336        0.007   0.172   0.000   0.180
  337        0.006   0.108   0.000   0.115
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.180
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.180
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.184
  356        0.007   0.177   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.177   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.007   0.183   0.000   0.191
  361        0.007   0.181   0.000   0.188
  362        0.007   0.183   0.000   0.191
  363        0.007   0.114   0.000   0.121
  364        0.008   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.121
  366        0.008   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.872 246.087 298.345
 
    FORLOC:  cpu time    0.5069: real time    0.5070
    FORNL :  cpu time  920.9100: real time  920.2840
    STRESS:  cpu time  956.3186: real time  955.7005
    FORCOR:  cpu time    1.4818: real time    1.4871
    OFIELD:  cpu time    0.0070: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9068.20347  9068.20347  9068.20347
  Ewald  -56767.22862-56995.38101-56986.32075  -583.91035  -793.16665  -728.62987
  Hartree 41235.24226 41096.33314 40894.41534  -337.08509  -587.95996  -508.39245
  E(xc)  -15306.61032-15307.59809-15305.84443    -0.84736    -0.81542    -0.87725
  Local  -26570.55362-26196.99546-26007.06732   913.24624  1379.61101  1234.34107
  n-local -8762.08979 -8766.47354 -8762.17381    -0.04855     2.59740     0.06569
  augment 12432.21755 12425.80799 12432.07713     0.70611    -1.38687    -1.71907
  Kinetic 44670.66274 44675.88999 44666.88779     7.75407     0.78124     5.49115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15633    -0.21351     0.17743    -0.18493    -0.33925     0.27927
  in kB      -0.04296    -0.05867     0.04876    -0.05082    -0.09322     0.07674
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5830.44
      direct lattice vectors                 reciprocal lattice vectors
    18.011478201 -0.063247377 -0.103023889     0.055522678  0.000198768  0.000319675
    -0.063561264 17.945860426 -0.118804858     0.000197790  0.055726297  0.000368402
    -0.103438128 -0.118890895 18.039570742     0.000318392  0.000368137  0.055437943

  length of vectors
    18.011883886 17.946366235 18.040259062     0.055523954  0.055727865  0.055440080


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.573E+02 0.113E+03   -.152E+03 -.574E+02 -.111E+03   -.162E+01 0.144E+00 -.172E+01
   0.158E+03 0.544E+02 0.963E+02   -.156E+03 -.547E+02 -.946E+02   -.179E+01 0.261E+00 -.170E+01
   0.154E+03 0.573E+02 0.113E+03   -.152E+03 -.575E+02 -.111E+03   -.162E+01 0.148E+00 -.171E+01
   0.158E+03 0.547E+02 0.961E+02   -.156E+03 -.550E+02 -.944E+02   -.179E+01 0.254E+00 -.170E+01
   0.141E+03 0.550E+02 0.127E+03   -.139E+03 -.555E+02 -.125E+03   -.174E+01 0.415E+00 -.185E+01
   0.139E+03 0.625E+02 0.730E+02   -.137E+03 -.625E+02 -.710E+02   -.201E+01 -.257E-01 -.194E+01
   0.141E+03 0.554E+02 0.127E+03   -.139E+03 -.558E+02 -.125E+03   -.174E+01 0.396E+00 -.181E+01
   0.138E+03 0.627E+02 0.730E+02   -.136E+03 -.627E+02 -.711E+02   -.200E+01 -.192E-01 -.194E+01
   -.813E+02 -.658E+02 0.155E+03   0.802E+02 0.642E+02 -.152E+03   0.115E+01 0.157E+01 -.223E+01
   -.798E+02 -.729E+02 0.895E+02   0.785E+02 0.712E+02 -.871E+02   0.131E+01 0.166E+01 -.233E+01
   -.812E+02 -.659E+02 0.155E+03   0.800E+02 0.644E+02 -.152E+03   0.114E+01 0.157E+01 -.223E+01
   -.796E+02 -.737E+02 0.895E+02   0.783E+02 0.720E+02 -.871E+02   0.131E+01 0.167E+01 -.233E+01
   -.941E+02 -.676E+02 0.137E+03   0.930E+02 0.659E+02 -.135E+03   0.114E+01 0.168E+01 -.227E+01
   -.936E+02 -.658E+02 0.118E+03   0.924E+02 0.642E+02 -.115E+03   0.123E+01 0.159E+01 -.222E+01
   -.944E+02 -.676E+02 0.137E+03   0.932E+02 0.659E+02 -.135E+03   0.114E+01 0.168E+01 -.227E+01
   -.939E+02 -.659E+02 0.118E+03   0.927E+02 0.643E+02 -.115E+03   0.123E+01 0.159E+01 -.222E+01
   -.105E+03 0.159E+03 -.942E+02   0.103E+03 -.158E+03 0.939E+02   0.210E+01 -.175E+01 0.342E+00
   -.128E+03 0.122E+03 -.690E+02   0.126E+03 -.120E+03 0.684E+02   0.213E+01 -.212E+01 0.572E+00
   -.106E+03 0.160E+03 -.940E+02   0.104E+03 -.158E+03 0.936E+02   0.210E+01 -.176E+01 0.333E+00
   -.128E+03 0.122E+03 -.690E+02   0.126E+03 -.120E+03 0.685E+02   0.213E+01 -.212E+01 0.571E+00
   -.140E+03 0.126E+03 -.798E+02   0.138E+03 -.124E+03 0.791E+02   0.203E+01 -.224E+01 0.697E+00
   -.135E+03 0.124E+03 -.746E+02   0.133E+03 -.122E+03 0.740E+02   0.213E+01 -.214E+01 0.670E+00
   -.140E+03 0.126E+03 -.800E+02   0.138E+03 -.124E+03 0.793E+02   0.204E+01 -.225E+01 0.694E+00
   -.135E+03 0.124E+03 -.747E+02   0.133E+03 -.122E+03 0.740E+02   0.213E+01 -.214E+01 0.670E+00
   0.166E+03 -.483E+02 -.137E+03   -.164E+03 0.469E+02 0.135E+03   -.131E+01 0.139E+01 0.216E+01
   0.160E+03 -.452E+02 -.130E+03   -.158E+03 0.440E+02 0.128E+03   -.160E+01 0.123E+01 0.208E+01
   0.166E+03 -.490E+02 -.137E+03   -.164E+03 0.476E+02 0.135E+03   -.131E+01 0.140E+01 0.216E+01
   0.159E+03 -.455E+02 -.130E+03   -.158E+03 0.442E+02 0.128E+03   -.160E+01 0.123E+01 0.208E+01
   0.120E+03 -.665E+02 -.157E+03   -.119E+03 0.657E+02 0.155E+03   -.146E+01 0.863E+00 0.193E+01
   0.149E+03 -.425E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.162E+01 0.124E+01 0.206E+01
   0.120E+03 -.664E+02 -.157E+03   -.119E+03 0.656E+02 0.155E+03   -.145E+01 0.860E+00 0.195E+01
   0.150E+03 -.426E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.162E+01 0.124E+01 0.206E+01
   0.113E+03 0.806E+02 0.109E+03   -.112E+03 -.797E+02 -.108E+03   -.105E+01 -.888E+00 -.804E+00
   0.682E+02 0.930E+02 0.818E+02   -.667E+02 -.919E+02 -.808E+02   -.151E+01 -.118E+01 -.954E+00
   0.113E+03 0.800E+02 0.109E+03   -.112E+03 -.791E+02 -.108E+03   -.106E+01 -.881E+00 -.796E+00
   0.683E+02 0.929E+02 0.817E+02   -.668E+02 -.917E+02 -.807E+02   -.151E+01 -.117E+01 -.955E+00
   0.386E+02 0.904E+02 0.945E+02   -.369E+02 -.892E+02 -.935E+02   -.171E+01 -.117E+01 -.101E+01
   0.518E+02 0.926E+02 0.842E+02   -.503E+02 -.914E+02 -.832E+02   -.149E+01 -.115E+01 -.991E+00
   0.384E+02 0.906E+02 0.944E+02   -.367E+02 -.895E+02 -.934E+02   -.171E+01 -.117E+01 -.101E+01
   0.516E+02 0.928E+02 0.840E+02   -.502E+02 -.917E+02 -.831E+02   -.149E+01 -.115E+01 -.990E+00
   -.611E+02 -.178E+03 0.128E+03   0.602E+02 0.177E+03 -.126E+03   0.853E+00 0.183E+01 -.188E+01
   -.733E+02 -.182E+03 0.115E+03   0.727E+02 0.181E+03 -.113E+03   0.619E+00 0.181E+01 -.178E+01
   -.607E+02 -.179E+03 0.128E+03   0.599E+02 0.177E+03 -.126E+03   0.853E+00 0.183E+01 -.188E+01
   -.732E+02 -.183E+03 0.115E+03   0.726E+02 0.181E+03 -.113E+03   0.618E+00 0.181E+01 -.178E+01
   -.148E+03 -.165E+03 0.145E+03   0.147E+03 0.163E+03 -.143E+03   0.267E+00 0.160E+01 -.169E+01
   -.915E+02 -.184E+03 0.115E+03   0.909E+02 0.182E+03 -.114E+03   0.629E+00 0.185E+01 -.179E+01
   -.148E+03 -.164E+03 0.144E+03   0.148E+03 0.162E+03 -.143E+03   0.265E+00 0.159E+01 -.169E+01
   -.916E+02 -.184E+03 0.116E+03   0.910E+02 0.182E+03 -.114E+03   0.634E+00 0.186E+01 -.179E+01
   -.847E+02 0.137E+03 -.618E+02   0.832E+02 -.135E+03 0.613E+02   0.147E+01 -.224E+01 0.492E+00
   -.915E+02 0.138E+03 -.964E+02   0.900E+02 -.136E+03 0.960E+02   0.144E+01 -.225E+01 0.451E+00
   -.846E+02 0.137E+03 -.618E+02   0.831E+02 -.134E+03 0.613E+02   0.147E+01 -.224E+01 0.493E+00
   -.913E+02 0.138E+03 -.967E+02   0.898E+02 -.135E+03 0.962E+02   0.143E+01 -.225E+01 0.450E+00
   -.131E+03 0.136E+03 -.529E+02   0.130E+03 -.134E+03 0.523E+02   0.136E+01 -.238E+01 0.516E+00
   -.119E+03 0.137E+03 -.106E+03   0.117E+03 -.135E+03 0.105E+03   0.128E+01 -.212E+01 0.549E+00
   -.131E+03 0.137E+03 -.527E+02   0.130E+03 -.134E+03 0.522E+02   0.137E+01 -.239E+01 0.509E+00
   -.119E+03 0.138E+03 -.106E+03   0.117E+03 -.136E+03 0.105E+03   0.128E+01 -.212E+01 0.551E+00
   0.794E+02 -.125E+03 -.114E+03   -.782E+02 0.125E+03 0.112E+03   -.118E+01 0.773E+00 0.221E+01
   0.639E+02 -.125E+03 -.166E+03   -.627E+02 0.125E+03 0.164E+03   -.114E+01 0.496E+00 0.226E+01
   0.792E+02 -.125E+03 -.114E+03   -.780E+02 0.124E+03 0.111E+03   -.118E+01 0.776E+00 0.220E+01
   0.638E+02 -.125E+03 -.167E+03   -.627E+02 0.125E+03 0.164E+03   -.115E+01 0.499E+00 0.226E+01
   0.339E+02 -.127E+03 -.128E+03   -.326E+02 0.126E+03 0.126E+03   -.130E+01 0.678E+00 0.214E+01
   0.410E+02 -.130E+03 -.157E+03   -.397E+02 0.130E+03 0.155E+03   -.132E+01 0.739E+00 0.212E+01
   0.340E+02 -.127E+03 -.128E+03   -.327E+02 0.126E+03 0.126E+03   -.131E+01 0.682E+00 0.214E+01
   0.413E+02 -.130E+03 -.157E+03   -.400E+02 0.129E+03 0.155E+03   -.132E+01 0.742E+00 0.212E+01
   0.134E+03 -.876E+02 0.173E+01   -.133E+03 0.883E+02 -.294E+01   -.877E+00 -.705E+00 0.120E+01
   0.153E+03 -.862E+02 -.245E+02   -.152E+03 0.868E+02 0.232E+02   -.100E+01 -.665E+00 0.127E+01
   0.134E+03 -.879E+02 0.183E+01   -.133E+03 0.885E+02 -.303E+01   -.880E+00 -.697E+00 0.120E+01
   0.153E+03 -.867E+02 -.243E+02   -.152E+03 0.874E+02 0.231E+02   -.101E+01 -.660E+00 0.126E+01
   0.112E+03 -.892E+02 0.130E+02   -.111E+03 0.899E+02 -.143E+02   -.109E+01 -.726E+00 0.127E+01
   0.286E+02 -.992E+02 -.105E+03   -.260E+02 0.987E+02 0.105E+03   -.257E+01 0.445E+00 -.208E+00
   0.112E+03 -.888E+02 0.131E+02   -.111E+03 0.895E+02 -.144E+02   -.110E+01 -.718E+00 0.126E+01
   0.283E+02 -.990E+02 -.105E+03   -.257E+02 0.985E+02 0.105E+03   -.259E+01 0.466E+00 -.211E+00
   -.806E+02 -.873E+02 0.923E+01   0.808E+02 0.884E+02 -.995E+01   -.223E+00 -.109E+01 0.745E+00
   -.587E+01 -.807E+02 -.107E+03   0.466E+01 0.827E+02 0.108E+03   0.119E+01 -.199E+01 -.111E+01
   -.807E+02 -.871E+02 0.918E+01   0.809E+02 0.882E+02 -.992E+01   -.221E+00 -.108E+01 0.755E+00
   -.652E+01 -.811E+02 -.107E+03   0.531E+01 0.831E+02 0.108E+03   0.120E+01 -.199E+01 -.110E+01
   -.100E+03 -.889E+02 -.396E+01   0.101E+03 0.900E+02 0.323E+01   -.331E+00 -.114E+01 0.732E+00
   -.116E+03 -.875E+02 -.292E+02   0.116E+03 0.887E+02 0.285E+02   -.289E+00 -.119E+01 0.700E+00
   -.101E+03 -.888E+02 -.388E+01   0.101E+03 0.899E+02 0.315E+01   -.326E+00 -.113E+01 0.731E+00
   -.116E+03 -.873E+02 -.291E+02   0.116E+03 0.885E+02 0.285E+02   -.284E+00 -.117E+01 0.695E+00
   0.760E+02 -.220E+02 0.976E+02   -.779E+02 0.215E+02 -.992E+02   0.191E+01 0.493E+00 0.166E+01
   0.802E+02 -.823E+02 -.256E+02   -.814E+02 0.831E+02 0.257E+02   0.120E+01 -.830E+00 -.120E+00
   0.756E+02 -.216E+02 0.981E+02   -.775E+02 0.211E+02 -.998E+02   0.191E+01 0.493E+00 0.165E+01
   0.797E+02 -.821E+02 -.258E+02   -.809E+02 0.830E+02 0.259E+02   0.120E+01 -.818E+00 -.120E+00
   0.857E+02 -.816E+02 0.126E+02   -.869E+02 0.825E+02 -.125E+02   0.125E+01 -.897E+00 -.103E+00
   0.846E+02 -.821E+02 -.810E+01   -.859E+02 0.830E+02 0.824E+01   0.129E+01 -.942E+00 -.155E+00
   0.862E+02 -.815E+02 0.129E+02   -.875E+02 0.824E+02 -.128E+02   0.126E+01 -.900E+00 -.104E+00
   0.851E+02 -.819E+02 -.809E+01   -.864E+02 0.828E+02 0.822E+01   0.129E+01 -.941E+00 -.155E+00
   0.960E+02 0.543E+02 0.981E+02   -.957E+02 -.526E+02 -.988E+02   -.272E+00 -.178E+01 0.695E+00
   0.815E+02 0.109E+03 -.340E+02   -.826E+02 -.109E+03 0.347E+02   0.101E+01 -.211E+00 -.701E+00
   0.955E+02 0.537E+02 0.982E+02   -.952E+02 -.520E+02 -.988E+02   -.250E+00 -.176E+01 0.684E+00
   0.814E+02 0.109E+03 -.342E+02   -.824E+02 -.109E+03 0.349E+02   0.102E+01 -.203E+00 -.691E+00
   0.864E+02 0.108E+03 0.243E+01   -.874E+02 -.108E+03 -.193E+01   0.995E+00 -.543E-01 -.490E+00
   0.870E+02 0.109E+03 -.180E+02   -.879E+02 -.109E+03 0.186E+02   0.958E+00 -.584E-01 -.622E+00
   0.864E+02 0.107E+03 0.249E+01   -.874E+02 -.107E+03 -.198E+01   0.989E+00 -.571E-01 -.494E+00
   0.868E+02 0.109E+03 -.179E+02   -.878E+02 -.109E+03 0.186E+02   0.960E+00 -.533E-01 -.624E+00
   -.651E+02 0.908E+02 0.387E+02   0.659E+02 -.921E+02 -.380E+02   -.793E+00 0.129E+01 -.659E+00
   -.662E+02 0.944E+02 -.827E+01   0.670E+02 -.956E+02 0.932E+01   -.784E+00 0.118E+01 -.104E+01
   -.648E+02 0.904E+02 0.384E+02   0.656E+02 -.917E+02 -.377E+02   -.791E+00 0.129E+01 -.662E+00
   -.664E+02 0.934E+02 -.767E+01   0.672E+02 -.946E+02 0.873E+01   -.770E+00 0.119E+01 -.106E+01
   -.108E+03 0.900E+02 0.371E+02   0.110E+03 -.912E+02 -.364E+02   -.107E+01 0.122E+01 -.704E+00
   -.113E+03 0.891E+02 -.120E+02   0.113E+03 -.904E+02 0.130E+02   -.963E+00 0.130E+01 -.996E+00
   -.109E+03 0.897E+02 0.371E+02   0.110E+03 -.909E+02 -.363E+02   -.107E+01 0.123E+01 -.713E+00
   -.113E+03 0.891E+02 -.118E+02   0.114E+03 -.905E+02 0.129E+02   -.959E+00 0.131E+01 -.101E+01
   -.512E+02 0.688E+02 0.153E+02   0.521E+02 -.695E+02 -.153E+02   -.844E+00 0.746E+00 -.189E-01
   -.904E+02 0.786E+02 0.118E+02   0.912E+02 -.796E+02 -.118E+02   -.807E+00 0.984E+00 -.212E-01
   -.507E+02 0.678E+02 0.149E+02   0.516E+02 -.685E+02 -.148E+02   -.860E+00 0.750E+00 -.553E-02
   -.901E+02 0.783E+02 0.120E+02   0.910E+02 -.793E+02 -.120E+02   -.809E+00 0.984E+00 -.182E-01
   -.154E+03 0.869E+02 0.186E+02   0.154E+03 -.875E+02 -.186E+02   -.857E+00 0.684E+00 -.733E-01
   -.117E+03 0.806E+02 0.142E+02   0.118E+03 -.815E+02 -.141E+02   -.889E+00 0.938E+00 -.649E-01
   -.153E+03 0.870E+02 0.190E+02   0.154E+03 -.877E+02 -.189E+02   -.851E+00 0.689E+00 -.683E-01
   -.117E+03 0.805E+02 0.140E+02   0.118E+03 -.815E+02 -.139E+02   -.889E+00 0.935E+00 -.608E-01
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 -----------------------------------------------------------------------------------------------
   0.460E+02 0.348E+02 0.338E+02   -.179E-11 0.383E-11 -.172E-11   -.460E+02 -.348E+02 -.336E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34379      1.41088      1.36314        -0.000186      0.003034     -0.003908
      1.28189      1.34471     10.38473         0.007044      0.000064      0.000974
      1.31254     10.38369      1.30396        -0.004220      0.002873     -0.005280
      1.25049     10.31773     10.32517         0.005303     -0.000808      0.002259
     10.35419      1.36874      1.29044        -0.000771     -0.002944     -0.000839
     10.29282      1.31842     10.34265         0.000084      0.000867     -0.002930
     10.32222     10.34191      1.23095         0.000967     -0.001875      0.000724
     10.26008     10.29134     10.28310         0.009784      0.003212     -0.003186
      7.65015      7.68968      1.26343        -0.001318      0.011534     -0.011298
      7.60621      7.61821     10.32656        -0.000402      0.001996      0.006601
      7.61870     16.66285      1.20418         0.003275      0.010111     -0.008244
      7.57482     16.59041     10.26731         0.001697     -0.001621      0.002457
     16.66147      7.64937      1.23424        -0.000533      0.009993     -0.008667
     16.62650      7.58656     10.26070         0.002299      0.005560     -0.000684
     16.62908     16.62265      1.17487         0.000160      0.009541     -0.007244
     16.59416     16.55948     10.20139         0.004939      0.004849     -0.002947
      7.70039      1.20854      7.60057        -0.000965      0.018754     -0.002644
      7.69305      1.24688     16.60176        -0.000236      0.004192     -0.003781
      7.66829     10.18155      7.54138        -0.006907      0.025875      0.000479
      7.66057     10.22004     16.54210         0.001569      0.006026     -0.003657
     16.74335      1.26660      7.53690         0.006508      0.003071     -0.006262
     16.69700      1.21535     16.55761         0.010654     -0.001309      0.005230
     16.71260     10.23973      7.47724         0.002209      0.005257     -0.005050
     16.66577     10.18822     16.49809         0.010144     -0.001285      0.005135
      1.37445      7.60709      7.73991         0.011373      0.008122      0.004856
      1.31455      7.54871     16.75571        -0.003590      0.005481      0.002336
      1.34271     16.57935      7.68079         0.008581      0.006120      0.003812
      1.28249     16.52145     16.69643        -0.002707      0.004335      0.002864
     10.41681      7.66842      7.70243        -0.016663     -0.008107      0.012079
     10.32384      7.51545     16.70183         0.002196     -0.000212     -0.004772
     10.38496     16.64217      7.64362        -0.015449     -0.016233      0.007491
     10.29205     16.48862     16.64180         0.003032     -0.001353      0.001715
      5.66224      5.84104      5.81703         0.011314     -0.007403     -0.001185
      5.71921      5.72483     14.83663        -0.005866     -0.000664     -0.000690
      5.63066     14.81273      5.75756         0.017011     -0.003587      0.001176
      5.68764     14.69766     14.77743        -0.005005     -0.001635     -0.001069
     14.78745      5.74716      5.76337        -0.004873     -0.001569      0.001214
     14.73155      5.69218     14.78679        -0.002191     -0.001649     -0.004949
     14.75586     14.72082      5.70370        -0.008913     -0.000537      0.001210
     14.69959     14.66571     14.72697        -0.002389     -0.002554     -0.002512
      3.03429      3.15420      5.79192         0.001425      0.005908      0.002541
      2.98654      3.09321     14.81261        -0.000767      0.000726     -0.007465
      3.00282     12.12701      5.73288         0.001662      0.010916      0.004854
      2.95497     12.06607     14.75344        -0.000824      0.002068     -0.008595
     12.14517      3.07028      5.73549        -0.013995      0.007035     -0.021857
     12.00108      3.05972     14.76639         0.002704      0.000212      0.000568
     12.11268     12.04394      5.67495        -0.011196      0.013454     -0.005618
     11.96902     12.03342     14.70700         0.002613      0.000027     -0.001586
      3.12848      5.71441      3.01474        -0.004602     -0.008356     -0.000850
      3.09243      5.64081     12.04870         0.003757     -0.004944      0.000984
      3.09658     14.68655      2.95547        -0.003419     -0.002919     -0.001255
      3.06072     14.61304     11.98918         0.003156     -0.004528     -0.001088
     12.16198      5.65575      2.97402         0.009154      0.001898      0.000151
     12.10242      5.63617     12.02697         0.008307      0.002110     -0.001681
     12.13052     14.62867      2.91498         0.003215      0.007579     -0.001282
     12.07085     14.60975     11.96779         0.003772     -0.003127     -0.007691
      5.82733      3.08059      3.19836        -0.005576      0.002381      0.009855
      5.78111      2.97534     12.25990         0.002561     -0.001325     -0.003438
      5.79500     12.05345      3.13848        -0.003223      0.006973      0.012854
      5.74915     11.94855     12.20024         0.000333      0.000477     -0.005569
     14.85969      3.01500      3.13583         0.006000     -0.009480      0.011095
     14.79169      2.97037     12.17197        -0.001529     -0.005167      0.009926
     14.82785     11.98876      3.07638         0.010609     -0.008007      0.010521
     14.76036     11.94393     12.11311        -0.004977     -0.007752      0.001858
      2.06752      4.33711     17.97638         0.006143     -0.002302     -0.007582
      2.10376      4.39837      8.96651         0.006495      0.011270     -0.000974
      2.03577     13.31004     17.91684         0.005627     -0.000596     -0.004865
      2.07232     13.37067      8.90696         0.006420      0.013986     -0.001139
     11.07393      4.29804     17.92947        -0.003173      0.003957      0.000117
     11.15935      4.35945      8.96144         0.005789     -0.001636      0.004240
     11.04230     13.27202     17.87035        -0.007702      0.004825     -0.002177
     11.12654     13.33319      8.90221         0.002591      0.005306     -0.004288
      6.75679      4.48954     -0.02494        -0.006232     -0.000030      0.010639
      6.66947      4.41135      9.04852        -0.022866     -0.010587      0.010224
      6.72554     13.46298     -0.08369        -0.009936     -0.000543      0.005618
      6.63704     13.38397      8.98933        -0.016119     -0.010418      0.009680
     15.75896      4.45014     -0.07906        -0.001700      0.010711     -0.003467
     15.71907      4.38450      8.94765         0.013114     -0.007335      0.010677
     15.72767     13.42342     -0.13877        -0.003462      0.013556     -0.002128
     15.68748     13.35831      8.88775         0.009358     -0.009384      0.013268
      8.95937      2.15698      4.31599         0.003282     -0.010038     -0.005397
      8.89610      2.12370     13.38752        -0.005833      0.008143     -0.010798
      8.92702     11.13050      4.25715        -0.001516     -0.001874     -0.011878
      8.86375     11.09682     13.32785        -0.006984      0.013167     -0.013038
     17.95611      2.15414      4.31296         0.005349     -0.022674     -0.014962
     17.90180      2.08214     13.33583        -0.006999      0.000626     -0.018775
     17.92487     11.12679      4.25346         0.003638     -0.022784     -0.013602
     17.87042     11.05508     13.27618        -0.008445     -0.001119     -0.017279
      8.94523      6.66518      4.38084         0.002546     -0.010824      0.010790
      8.89866      6.56339     13.45399        -0.008281     -0.012571     -0.011772
      8.91356     15.63771      4.32107         0.012633     -0.003195      0.016059
      8.86675     15.53618     13.39453        -0.002232     -0.013815     -0.012524
     17.95033      6.59134      4.37583         0.005716      0.011813      0.007126
     17.90196      6.53833     13.39629        -0.003363      0.011803      0.005982
     17.91845     15.56368      4.31629         0.005590      0.014230      0.009168
     17.87006     15.51096     13.33654        -0.003517      0.011651      0.007275
      4.39844      8.91597      2.14986         0.002916     -0.004974     -0.004499
      4.34615      8.83325     11.14170         0.006149     -0.011286      0.005287
      4.36719     17.88830      2.08981        -0.001749     -0.005502     -0.001061
      4.31454     17.80477     11.08237         0.010573     -0.007803      0.003127
     13.39513      8.86153      2.10118         0.008696     -0.005029      0.006524
     13.35713      8.82871     11.08771        -0.005917     -0.003923      0.018150
     13.36324     17.83414      2.04210         0.002530     -0.003142      0.008265
     13.32532     17.80179     11.02828        -0.002306     -0.007792      0.013633
      4.47996      8.93877      6.67061         0.022963      0.001654      0.009198
      4.44109      8.86728     15.68218         0.017703      0.001262      0.010097
      4.51183     -0.03590      6.72945         0.017881      0.007481      0.013980
      4.47306     -0.10594     15.74184         0.018223      0.000466      0.010495
     13.50705      8.87106      6.60874         0.002607     -0.003525      0.014006
     13.44448      8.82783     15.63097         0.016345      0.000377      0.004176
     13.47471     17.84393      6.54949        -0.001744     -0.007438      0.007909
     13.47595     -0.14537     15.69075         0.017554      0.000733      0.004972
      4.46616      2.19854      0.00723         0.001355     -0.007617      0.018078
      4.38340      2.14237      9.04043         0.002785      0.006684      0.016661
      4.43445     11.17173     -0.05201         0.000363     -0.010334      0.016789
      4.35174     11.11601      8.98148         0.001790      0.005132      0.016830
     13.46983      2.15168     -0.03970        -0.007864     -0.009092      0.010211
     13.41609      2.11110      8.97009        -0.029373     -0.000673      0.012426
     13.43836     11.12524     -0.09967        -0.012155     -0.009182      0.010076
     13.38404     11.08472      8.91047        -0.027265      0.000519      0.015089
      2.17833     -0.03549      4.47198         0.006227     -0.010984      0.017509
      2.14062     -0.09919     13.48335         0.010132      0.011330      0.005208
      2.14696      8.93765      4.41300         0.006866     -0.008540      0.017224
      2.10919      8.87403     13.42373         0.008803      0.009902      0.005618
     11.10578     17.84514      4.29903        -0.012008      0.005701      0.009696
     11.14224     -0.12180     13.43484         0.003607      0.011516      0.007365
     11.13812      8.87275      4.35851        -0.015077      0.007579      0.008044
     11.11028      8.85141     13.37556         0.004536      0.012762      0.007549
      6.69594      8.93059      4.37884         0.020265      0.031676     -0.011873
      6.63530      8.83490     13.39821        -0.004142      0.005997     -0.010222
      6.72721     -0.04254      4.43817         0.039141      0.025891     -0.009677
      6.60368     17.80763     13.33896        -0.000206      0.003862     -0.007602
     15.70216      8.86565      4.32745        -0.000409      0.028391     -0.014612
     15.63831      8.81103     13.34464         0.001559      0.000041     -0.006971
     15.67047     17.83841      4.26833        -0.001212      0.029512     -0.015822
     15.60660     17.78390     13.28523        -0.000313      0.000363     -0.006042
      0.00345      4.45210      2.19311         0.013791      0.013940     -0.004168
     -0.04752      4.38727     11.22881         0.008690      0.014936      0.000673
     -0.02807     13.42498      2.13366         0.009019      0.011342     -0.005446
     -0.07916     13.36009     11.16926         0.010899      0.015201     -0.004952
      9.01243      4.42228      2.14241        -0.001005      0.007120      0.011052
      8.95606      4.35679     11.17753         0.004013      0.013284     -0.000661
      8.98046     13.39505      2.08300         0.009514      0.016688      0.014581
      8.92386     13.32964     11.11773         0.003680      0.018630      0.002802
      8.85231      4.34716     15.69693        -0.004255     -0.000242     -0.009206
      8.82045     13.32016     15.63741        -0.003638     -0.001566     -0.004811
     17.90849      4.37463      6.62269        -0.008016     -0.005656      0.009155
     17.85740      4.31544     15.63851        -0.000810     -0.002503      0.011769
     17.87676     13.34750      6.56329        -0.003957     -0.008222      0.009029
     17.82555     13.28825     15.57896         0.000184     -0.000674      0.007778
      4.43893      6.62679      8.91298         0.017432     -0.012906     -0.001330
      4.38663      6.59217     17.94147        -0.006339      0.008485      0.002364
      4.40747     15.59890      8.85338         0.015236     -0.021695      0.001147
      4.35503     15.56507     17.88211        -0.004286      0.000533      0.001339
     13.46982      6.60403      8.87932         0.009059     -0.010586     -0.001592
     13.39168      6.55025     17.89204         0.002503      0.008939     -0.003655
     13.43763     15.57700      8.81996         0.013533     -0.011431     -0.004948
     13.35996     15.52321     17.83290        -0.000008      0.007399     -0.006745
      0.16500      0.17910      0.15347         0.011098      0.002629     -0.000331
      0.11176      0.11500      9.16891         0.002957     -0.003160      0.000076
      0.13386      9.15203      0.09421         0.010161      0.002732     -0.001307
      0.08038      9.08813      9.10941         0.003890     -0.001942      0.000776
      9.16937      0.14579      0.08623        -0.003542     -0.001667     -0.000128
      9.11070      0.08915      9.12606         0.000901     -0.003070      0.000773
      9.13714      9.11924      0.02632        -0.002997     -0.003082      0.002748
      9.07835      9.06221      9.06683         0.002307     -0.001908     -0.002678
      4.43571      4.45013      4.46292        -0.000938      0.000764     -0.002036
      4.39912      4.36870     13.48920        -0.000393      0.001135      0.012246
      4.40414     13.42306      4.40364        -0.003153     -0.003105     -0.002714
      4.36736     13.34189     13.42996        -0.000096     -0.002218      0.010857
     13.47716      4.37810      4.40872         0.008790      0.016477     -0.008125
     13.40443      4.34292     13.43829         0.002033      0.002234     -0.001658
     13.44533     13.35274      4.34926         0.008833      0.007152     -0.005009
     13.37256     13.31681     13.37869         0.002490     -0.001634     -0.001088
      3.23076      3.22602      8.00169         0.008826     -0.005131     -0.002906
      3.18953      3.15127     17.02192         0.001403     -0.001335     -0.006122
      3.19950     12.19874      7.94270         0.007808     -0.004880     -0.010533
      3.15778     12.12432     16.96281         0.001798     -0.002045     -0.009530
     12.23472      3.20280      7.94003        -0.016181      0.031392      0.017196
     12.18491      3.10524     16.97867         0.002423     -0.002077     -0.013017
     12.20217     12.17660      7.88115        -0.017555      0.030256      0.007168
     12.15234     12.07856     16.91937         0.006258     -0.003778     -0.013814
      5.63460      5.62381      8.06331        -0.006692      0.005020      0.004367
      5.59250      5.61487     17.09155         0.000311      0.005044     -0.002684
      5.60312     14.59588      8.00382        -0.009086      0.004847      0.001040
      5.56121     14.58774     17.03218        -0.003783      0.007125     -0.000670
     14.65426      5.61913      8.01438         0.002087     -0.002756      0.005339
     14.58510      5.56647     17.03453         0.007522     -0.002742      0.003752
     14.62191     14.59242      7.95417         0.004498     -0.007488      0.011705
     14.55284     14.53923     16.97481         0.012006     -0.004544      0.006085
      5.63043      3.33035      0.99431         0.011538      0.004725      0.002145
      5.54457      3.26881     10.05735         0.004344      0.016875     -0.018209
      5.59874     12.30347      0.93446         0.011117      0.004564      0.006938
      5.51265     12.24192      9.99754         0.004270      0.015805     -0.007675
     14.63698      3.28470      0.93802        -0.000883      0.002189     -0.003541
     14.58203      3.23091      9.96221        -0.008307     -0.008140      0.010157
     14.60547     12.25782      0.87813         0.002221      0.006190     -0.000073
     14.55061     12.20432      9.90258        -0.010330     -0.009128      0.010119
      3.23734      5.77934      0.75668         0.001270      0.011061     -0.016241
      3.17990      5.72091      9.78017        -0.004097      0.010766     -0.014698
      3.20552     14.75248      0.69744         0.000755      0.006686     -0.018044
      3.14835     14.69305      9.72082        -0.002117      0.007918     -0.015878
     12.24267      5.73772      0.71050        -0.002612      0.001472      0.000928
     12.22352      5.67977      9.75841         0.013078      0.004468     -0.010189
     12.21119     14.71102      0.65168        -0.003605      0.001560      0.000122
     12.19167     14.65297      9.69913         0.005096     -0.002877     -0.010944
      8.06193      3.31196      3.15175         0.016337      0.018538     -0.016255
      8.00563      3.24051     12.16375        -0.008510     -0.008169      0.005195
      8.02974     12.28550      3.09235         0.014147      0.016115     -0.014265
      7.97303     12.21359     12.10366        -0.003907     -0.011053      0.007909
     17.07624      3.26357      3.08228        -0.010362      0.001651     -0.008236
     17.01654      3.20391     12.11568        -0.008371     -0.009174      0.007899
     17.04476     12.23650      3.02316        -0.010554      0.002567     -0.009827
     16.98500     12.17695     12.05606        -0.007895     -0.012937      0.009287
      7.93892      5.54547      5.61642        -0.038381      0.024925     -0.008268
      7.95599      5.48340     14.67646         0.000274     -0.007974      0.006497
      7.90628     14.51888      5.55602        -0.019530      0.009250      0.003918
      7.92441     14.45614     14.61662        -0.004466     -0.010602      0.009219
     17.01338      5.50630      5.59866        -0.008803      0.011956     -0.003072
     16.96457      5.45785     14.62388        -0.007681      0.000778     -0.005245
     16.98154     14.47919      5.53958        -0.008461      0.010916     -0.004629
     16.93258     14.43075     14.56425        -0.006634     -0.003218     -0.003723
      0.89573      5.58853      3.23798         0.004962      0.002229     -0.003296
      0.85005      5.52600     12.26624         0.003924      0.005510      0.007364
      0.86388     14.56123      3.17846         0.008798      0.001917     -0.001272
      0.81832     14.49866     12.20670         0.005796      0.004841      0.008341
      9.91153      5.54513      3.20138        -0.028351      0.001600      0.016324
      9.85476      5.49631     12.20565         0.013961      0.015942      0.022805
      9.88100     14.51732      3.14195        -0.044684      0.010326      0.026282
      9.82275     14.46956     12.14573         0.013350      0.010360      0.019209
      0.78635      3.23505      5.76145         0.001329     -0.006274      0.002224
      0.73109      3.16573     14.78479        -0.001567     -0.003161      0.000654
      0.75476     12.20759      5.70220         0.001135     -0.004183      0.004948
      0.69942     12.13849     14.72530        -0.000978     -0.001745      0.001165
      9.85780      3.21909      5.65953         0.000235      0.013620      0.000385
      9.73927      3.13804     14.73573        -0.003659     -0.007353     -0.007181
      9.82501     12.19240      5.60043         0.009982      0.014814      0.004870
      9.70723     12.11110     14.67601        -0.004807     -0.008303     -0.008676
      3.27637      7.90431      3.30189        -0.022791      0.000041      0.017188
      3.21471      7.83705     12.29655        -0.011527     -0.005058      0.006293
      3.24419     16.87721      3.24177        -0.020761     -0.004338      0.015750
      3.18291     16.80973     12.23711        -0.015710     -0.011843      0.010887
     12.26556      7.84602      3.24700         0.000366     -0.025479      0.004598
     12.21048      7.83207     12.23465         0.001540     -0.006002     -0.010428
     12.23347     16.81798      3.18716        -0.006204     -0.008393      0.013757
     12.17882     16.80530     12.17447        -0.001594     -0.011292     -0.005978
      5.77167      8.06682      5.60995         0.015220     -0.011956     -0.005576
      5.68782      7.96145     14.60689        -0.001066      0.007239      0.003211
      5.73999     17.03892      5.55042         0.019809     -0.018741     -0.012154
      5.65644     16.93433     14.54786        -0.001733      0.004104      0.004331
     14.75889      7.98175      5.53267         0.004165     -0.000674     -0.000274
     14.68416      7.92805     14.54442        -0.005217      0.007011     -0.001421
     14.72687     16.95537      5.47363         0.005576     -0.006590     -0.003455
     14.65217     16.90152     14.48513        -0.003479      0.002593     -0.002353
      3.28096      0.94628      5.67450        -0.001000      0.009440      0.008050
      3.24872      0.88488     14.67852         0.002185      0.006749     -0.002415
      3.24927      9.91994      5.61524        -0.001629      0.009323      0.007993
      3.21719      9.85809     14.61857         0.003134      0.008998     -0.001580
     12.25803      0.86674      5.64807         0.000740     -0.023828     -0.015117
     12.24029      0.85039     14.64152         0.011126      0.004824      0.008644
     12.22626      9.83951      5.58855         0.009968     -0.007478     -0.001042
     12.20865      9.82406     14.58196         0.010640      0.001569      0.006288
      5.73161      0.82569      3.25184         0.001278      0.009557      0.004506
      5.68974      0.71990     12.24386        -0.006801     -0.016816     -0.014294
      5.69943      9.79913      3.19293         0.001961      0.005801      0.004396
      5.65766      9.69351     12.18423        -0.001351     -0.016596     -0.008668
     14.73189      0.76350      3.20144        -0.005307     -0.024116     -0.002858
     14.68684      0.71568     12.20670        -0.008544     -0.012917     -0.005453
     14.70024      9.73695      3.14171        -0.002573     -0.021202     -0.000038
     14.65505      9.68908     12.14757        -0.013096     -0.014853     -0.009853
      7.69260      7.74977      3.50448        -0.013235     -0.001484      0.001656
      7.64362      7.64490     12.55240         0.010648     -0.009096      0.002186
      7.66105     16.72282      3.44463        -0.004220     -0.005640      0.013555
      7.61197     16.61737     12.49319         0.006761     -0.006635      0.000481
     16.70849      7.68247      3.47025        -0.011381      0.007216     -0.002844
     16.64968      7.62488     12.49546         0.006600     -0.010621      0.001267
     16.67677     16.65534      3.41092        -0.013505      0.006086     -0.001281
     16.61788     16.59789     12.43602         0.007516     -0.014393      0.002790
      1.17494      1.17473      3.37600         0.005421     -0.015639     -0.002225
      1.12052      1.10736     12.39494        -0.004729     -0.009587      0.012575
      1.14339     10.14718      3.31671         0.006920     -0.014196     -0.003973
      1.08893     10.08022     12.33556        -0.004137     -0.007321      0.006445
     10.16288      1.10435      3.29364        -0.015236     -0.003340      0.031204
     10.12081      1.08433     12.34494        -0.010107      0.000684     -0.006580
     10.13052     10.07739      3.23602        -0.014902      0.008393      0.004577
     10.08809     10.05737     12.28523        -0.004935     -0.001710     -0.004674
      1.08095      7.79787      5.50037        -0.001540     -0.002195     -0.001533
      1.03488      7.74447     14.51504         0.008819      0.001263      0.003007
      1.04929     16.77001      5.44090        -0.002013     -0.002951     -0.003057
      1.00310     16.71695     14.45576         0.006439     -0.001426      0.001982
     10.03902      7.76679      5.47741        -0.021156     -0.022569      0.019500
     10.04084      7.70751     14.46084         0.009407     -0.001352      0.020575
     10.00809     16.73933      5.42022        -0.031217     -0.029011     -0.019813
     10.00973     16.68007     14.40124         0.005208     -0.005195      0.018970
      7.69748      1.17418      5.30496         0.000816      0.001337     -0.037061
      7.60710      1.10481     14.30890        -0.013464     -0.005038     -0.018852
      7.66492     10.14805      5.24514        -0.001408      0.003223     -0.022792
      7.57518     10.07791     14.24931        -0.016537     -0.004737     -0.018016
     16.67918      1.12793      5.24256        -0.004132     -0.008226     -0.011635
     16.62087      1.06361     14.26701        -0.012642     -0.008688     -0.010664
     16.64732     10.10088      5.18302        -0.000974     -0.005610     -0.011480
     16.58909     10.03679     14.20753        -0.011741     -0.008408     -0.013066
      3.62871      7.56981      7.64287         0.003003     -0.015673      0.000923
      3.55581      7.56138     16.70726         0.009381      0.002450     -0.005166
      3.59680     16.54112      7.58354         0.004745     -0.011630     -0.005431
      3.52397     16.53388     16.64814         0.009167      0.005875     -0.009365
     12.63273      7.56133      7.64304         0.003218     -0.000945     -0.005758
     12.56133      7.52114     16.65722         0.013430      0.000940      0.002326
     12.60087     16.53466      7.58393        -0.000881     -0.005236     -0.005443
     12.52955     16.49368     16.59786         0.012165      0.000863      0.004823
      3.35384      1.14967      1.17295         0.003106     -0.008427      0.006616
      3.27986      1.05555     10.17183         0.010485     -0.005634     -0.004637
      3.32202     10.12265      1.11335         0.004737     -0.007697      0.008616
      3.24848     10.02890     10.11198         0.002454     -0.001839     -0.003160
     12.35535      1.10185      1.11866         0.009757     -0.008587      0.001828
     12.28725      1.04484     10.10723         0.008924     -0.004184     -0.010249
     12.32414     10.07472      1.05891         0.000259     -0.001578     -0.001466
     12.25539     10.01714     10.04714         0.007182      0.001089     -0.008192
      5.49558      1.09702      7.89956        -0.013207      0.022279      0.027201
      5.46610      1.03497     16.90469        -0.001925      0.008563      0.004522
      5.46322     10.07085      7.84101        -0.002909      0.024184      0.024944
      5.43389     10.00791     16.84524        -0.001611      0.010519      0.004461
     14.50386      1.08823      7.79650         0.024467      0.010701      0.012574
     14.46785      0.99981     16.84723         0.006779     -0.001740     -0.002067
     14.47261     10.06179      7.73719         0.019099      0.008729      0.010191
     14.43633      9.97238     16.78825         0.009060     -0.000980     -0.006841
      5.36806      7.69126      1.09168        -0.002507      0.000235      0.002451
      5.33173      7.61454     10.08139        -0.009724     -0.014246     -0.017947
      5.33694     16.66373      1.03202        -0.001887      0.000127      0.003578
      5.30046     16.58587     10.02182        -0.009621     -0.010018     -0.012277
     14.37693      7.64479      1.04125        -0.017149     -0.012589     -0.007345
     14.34719      7.60656     10.04459         0.000018     -0.017569     -0.006636
     14.34493     16.61785      0.98183        -0.015764     -0.010129     -0.005296
     14.31535     16.57911      9.98541        -0.002962     -0.019267     -0.007980
      7.74209      3.47143      7.74030         0.028581      0.025976     -0.030006
      7.68403      3.47837     16.71516        -0.006146      0.004320      0.008450
      7.70931     12.44441      7.68133         0.030521      0.023674     -0.031065
      7.65212     12.45170     16.65628        -0.000735      0.003290      0.002107
     16.74729      3.49715      7.64119        -0.000731      0.004117      0.009894
     16.68889      3.44749     16.65762        -0.002694     -0.001191      0.000077
     16.71580     12.47006      7.58188        -0.001974      0.005786      0.012199
     16.65743     12.42030     16.59819        -0.004503     -0.001396      0.001106
      1.16364      3.47225      1.23101         0.003524     -0.006691     -0.000002
      1.10768      3.40501     10.26345         0.014255      0.000028     -0.020976
      1.13199     12.44507      1.17149         0.003503     -0.006191      0.001085
      1.07651     12.37781     10.20392         0.009334     -0.000379     -0.017009
     10.16359      3.43296      1.18591         0.003128     -0.013396     -0.001582
     10.10187      3.37066     10.19974         0.007985      0.029479     -0.011081
     10.13217     12.40628      1.12640        -0.001577     -0.014972      0.000476
     10.06921     12.34385     10.13984         0.011960      0.023769     -0.013714
      7.92203      5.41515      1.14899        -0.003347      0.015863      0.001821
      7.87270      5.34320     10.15800        -0.002040     -0.018506     -0.003160
      7.89046     14.38859      1.08998        -0.001055      0.015883      0.004878
      7.84068     14.31587     10.09800        -0.003302     -0.020157     -0.003710
     16.92434      5.37725      1.08875        -0.006509      0.006135     -0.000864
     16.87759      5.31259     10.11910        -0.009545      0.011359     -0.004228
     16.89266     14.35057      1.02972        -0.008454      0.002460     -0.004018
     16.84601     14.28596     10.05989        -0.010837      0.005131     -0.008198
      1.06630      5.34568      7.70569        -0.015430     -0.011273     -0.009282
      1.02495      5.27933     16.71835        -0.010573     -0.006641     -0.015891
      1.03477     14.31835      7.64625        -0.014201     -0.016413     -0.008138
      0.99286     14.25220     16.65887        -0.008068     -0.007667     -0.014192
     10.06350      5.36802      7.71470         0.009138      0.027044     -0.009514
     10.02793      5.24681     16.67617        -0.008580     -0.001027     -0.017500
     10.03052     14.34226      7.65430         0.013591      0.012996     -0.001640
      9.99619     14.22023     16.61626        -0.007930     -0.004431     -0.014356
      8.90121      4.41521      6.67472        -0.032552     -0.084382      0.036530
      8.86859     13.38790      6.61565        -0.044165     -0.057489      0.030042
 -----------------------------------------------------------------------------------
    total drift:                                0.012376      0.028850      0.187214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.12363307 eV

  energy  without entropy=    -2609.05439679  energy(sigma->0) =    -2609.08901493
 
 d Force = 0.3159477E-02[ 0.168E-02, 0.464E-02]  d Energy = 0.2402516E-02 0.757E-03
 d Force = 0.1170116E+02[ 0.117E+02, 0.117E+02]  d Ewald  = 0.1265512E+02-0.954E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0698: real time    1.1430


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4289: real time    0.4995
    FEWALD:  cpu time    0.0300: real time    0.0307
    GENKIN:  cpu time    0.1140: real time    0.1135
    ORTHCH:  cpu time  126.2648: real time  129.2190
    CHARGE:  cpu time   15.0177: real time   15.0288
     LOOP+:  cpu time13925.4800: real time14241.5921


--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0338: real time    1.0432
    SETDIJ:  cpu time    0.0660: real time    0.0668
    TRIAL :  cpu time  569.4664: real time  576.5513
    CORREC:  cpu time  114.9265: real time  120.4959
    CHARGE:  cpu time   15.1377: real time   15.1789
    --------------------------------------------
      LOOP:  cpu time  701.3604: real time  714.0731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1370930E+00  (-0.7525765E-01)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9686173 magnetization     201.5128401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123226.68628065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.23894793
  PAW double counting   =    309766.05171404  -316174.51692557
  entropy T*S    EENTRO =        -0.06853593
  eigenvalues    EBANDS =    -40487.93699768
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.98646125 eV

  energy without entropy =    -2608.91792533  energy(sigma->0) =    -2608.95219329


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0262
    SETDIJ:  cpu time    0.0800: real time    0.0806
    TRIAL :  cpu time  492.3312: real time  501.6123
    CORREC:  cpu time  119.3479: real time  120.6222
    CHARGE:  cpu time   15.0427: real time   15.0713
    --------------------------------------------
      LOOP:  cpu time  627.8446: real time  638.4799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7530283E-01  (-0.2217422E-01)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9673878 magnetization     201.5127600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123223.94776094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.13671304
  PAW double counting   =    309762.70697100  -316170.84911621
  entropy T*S    EENTRO =        -0.06858245
  eigenvalues    EBANDS =    -40490.97235199
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.06176408 eV

  energy without entropy =    -2608.99318163  energy(sigma->0) =    -2609.02747286


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0268
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  605.2400: real time  636.3011
    CORREC:  cpu time  114.8395: real time  120.4658
    CHARGE:  cpu time   15.0677: real time   15.0926
    --------------------------------------------
      LOOP:  cpu time  736.2501: real time  773.0001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2232496E-01  (-0.2314919E-01)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9719120 magnetization     201.5126654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123223.72363188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.12377270
  PAW double counting   =    309763.40462810  -316171.54644606
  entropy T*S    EENTRO =        -0.07013956
  eigenvalues    EBANDS =    -40491.20614639
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.08408905 eV

  energy without entropy =    -2609.01394949  energy(sigma->0) =    -2609.04901927


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0270
    SETDIJ:  cpu time    0.0650: real time    0.0660
    TRIAL :  cpu time  494.1769: real time  501.5752
    CORREC:  cpu time  115.2215: real time  120.8600
    CHARGE:  cpu time   15.0927: real time   15.1134
    --------------------------------------------
      LOOP:  cpu time  625.5929: real time  638.6908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2316078E-01  (-0.8237593E-02)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9736930 magnetization     201.5127386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123224.24395928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14700131
  PAW double counting   =    309767.06530703  -316175.35935047
  entropy T*S    EENTRO =        -0.06887942
  eigenvalues    EBANDS =    -40490.57842580
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10724982 eV

  energy without entropy =    -2609.03837041  energy(sigma->0) =    -2609.07281012


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0378: real time    1.0460
    SETDIJ:  cpu time    0.0650: real time    0.0662
    TRIAL :  cpu time  493.8719: real time  501.7516
    CORREC:  cpu time  119.1279: real time  120.3552
    CHARGE:  cpu time   15.0217: real time   15.0726
    --------------------------------------------
      LOOP:  cpu time  629.1274: real time  638.3362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8219235E-02  (-0.4778807E-02)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9741846 magnetization     201.5124275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123224.84444901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16733953
  PAW double counting   =    309768.28716949  -316176.59273468
  entropy T*S    EENTRO =        -0.06902488
  eigenvalues    EBANDS =    -40489.99623193
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11546906 eV

  energy without entropy =    -2609.04644418  energy(sigma->0) =    -2609.08095662


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0168: real time    1.0257
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  494.0969: real time  501.6469
    CORREC:  cpu time  119.3219: real time  120.5665
    CHARGE:  cpu time   15.0037: real time   15.0129
    --------------------------------------------
      LOOP:  cpu time  629.5353: real time  638.3618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4793384E-02  (-0.2683827E-02)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9736457 magnetization     201.5122068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123225.00437546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17843769
  PAW double counting   =    309768.84142801  -316177.12934548
  entropy T*S    EENTRO =        -0.06952063
  eigenvalues    EBANDS =    -40489.86969928
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12026244 eV

  energy without entropy =    -2609.05074182  energy(sigma->0) =    -2609.08550213


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0247
    SETDIJ:  cpu time    0.0660: real time    0.0663
    TRIAL :  cpu time  492.5151: real time  501.1697
    CORREC:  cpu time  110.4242: real time  120.5031
    CHARGE:  cpu time   15.0697: real time   15.0787
    --------------------------------------------
      LOOP:  cpu time  619.0939: real time  637.8889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2681078E-02  (-0.1348021E-02)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9727451 magnetization     201.5121488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123224.97216127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17864764
  PAW double counting   =    309768.82645498  -316177.09247892
  entropy T*S    EENTRO =        -0.06951083
  eigenvalues    EBANDS =    -40489.92620228
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12294352 eV

  energy without entropy =    -2609.05343269  energy(sigma->0) =    -2609.08818811


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0358: real time    1.0424
    SETDIJ:  cpu time    0.0650: real time    0.0665
    TRIAL :  cpu time  494.4188: real time  501.6298
    CORREC:  cpu time  115.0715: real time  120.7754
    CHARGE:  cpu time   15.1227: real time   15.1439
    --------------------------------------------
      LOOP:  cpu time  625.7159: real time  638.7120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1347641E-02  (-0.7278008E-03)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9722126 magnetization     201.5122162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123224.88265901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17162708
  PAW double counting   =    309768.27830838  -316176.53246244
  entropy T*S    EENTRO =        -0.06930259
  eigenvalues    EBANDS =    -40490.02191130
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12429116 eV

  energy without entropy =    -2609.05498858  energy(sigma->0) =    -2609.08963987


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0261
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  489.1796: real time  501.9811
    CORREC:  cpu time  119.2889: real time  120.5514
    CHARGE:  cpu time   14.9437: real time   14.9849
    --------------------------------------------
      LOOP:  cpu time  624.5011: real time  638.6596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7271498E-03  (-0.5029802E-03)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9721318 magnetization     201.5122917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123224.83311706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16649858
  PAW double counting   =    309767.66310087  -316175.91451966
  entropy T*S    EENTRO =        -0.06949513
  eigenvalues    EBANDS =    -40490.06999540
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12501831 eV

  energy without entropy =    -2609.05552318  energy(sigma->0) =    -2609.09027075


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0286
    SETDIJ:  cpu time    0.0650: real time    0.0662
    TRIAL :  cpu time  493.0790: real time  501.8492
    CORREC:  cpu time  114.8415: real time  120.6199
    CHARGE:  cpu time   14.9877: real time   15.0188
    --------------------------------------------
      LOOP:  cpu time  624.0011: real time  638.6296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5029929E-03  (-0.2252955E-03)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9721805 magnetization     201.5124447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123224.73773193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16412350
  PAW double counting   =    309767.13109938  -316175.39101619
  entropy T*S    EENTRO =        -0.06941013
  eigenvalues    EBANDS =    -40490.15481788
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12552131 eV

  energy without entropy =    -2609.05611118  energy(sigma->0) =    -2609.09081624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0378: real time    1.0449
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  580.5717: real time  591.5232
    CORREC:  cpu time  110.3502: real time  120.4030
    CHARGE:  cpu time   15.2337: real time   15.2865
    --------------------------------------------
      LOOP:  cpu time  707.2635: real time  728.3695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2253501E-03  (-0.2836079E-03)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9723767 magnetization     201.5126592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123224.74297792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16467883
  PAW double counting   =    309766.81204319  -316175.07556659
  entropy T*S    EENTRO =        -0.06942366
  eigenvalues    EBANDS =    -40490.14683098
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12574666 eV

  energy without entropy =    -2609.05632300  energy(sigma->0) =    -2609.09103483


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time    1.0248: real time    1.0329
    SETDIJ:  cpu time    0.0650: real time    0.0666
    TRIAL :  cpu time  494.6888: real time  501.7553
    CORREC:  cpu time  131.0241: real time  141.0579
    CHARGE:  cpu time   26.4110: real time   26.4441
    --------------------------------------------
      LOOP:  cpu time  653.2317: real time  670.4039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2835387E-03  (-0.8822653E-04)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9724532 magnetization     201.5126806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123224.74264414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16686772
  PAW double counting   =    309766.42573809  -316174.69479509
  entropy T*S    EENTRO =        -0.06946954
  eigenvalues    EBANDS =    -40490.14409006
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12603019 eV

  energy without entropy =    -2609.05656065  energy(sigma->0) =    -2609.09129542


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time    1.5408: real time    1.5481
    SETDIJ:  cpu time    0.1180: real time    0.1189
    TRIAL :  cpu time  647.4126: real time  671.6736
    CORREC:  cpu time  149.9832: real time  155.5686
    EDDIAG:  cpu time   94.1727: real time   96.3314
    CHARGE:  cpu time   15.1627: real time   15.1806
    --------------------------------------------
      LOOP:  cpu time  908.4109: real time  940.4749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8807331E-04  (-0.5663034E-04)
 number of electron    2882.0000046 magnetization     318.0000043
 augmentation part      857.9724948 magnetization     201.5126553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.37771675
  Ewald energy   TEWEN  =   -170747.13565136
  -Hartree energ DENC   =   -123224.74597042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16782120
  PAW double counting   =    309766.39713884  -316174.66527534
  entropy T*S    EENTRO =        -0.06950420
  eigenvalues    EBANDS =    -40490.14267995
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12611827 eV

  energy without entropy =    -2609.05661407  energy(sigma->0) =    -2609.09136617


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.6858


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6841       2 -43.6542       3 -43.6831       4 -43.6541       5 -43.6905
       6 -43.7354       7 -43.6956       8 -43.7358       9 -46.0013      10 -46.0345
      11 -45.9969      12 -46.0344      13 -45.9371      14 -45.9180      15 -45.9359
      16 -45.9165      17 -46.0766      18 -45.8521      19 -46.0772      20 -45.8519
      21 -45.8448      22 -45.8241      23 -45.8456      24 -45.8251      25 -45.9052
      26 -45.8606      27 -45.9059      28 -45.8607      29 -46.0377      30 -45.8661
      31 -46.0317      32 -45.8645      33 -45.8931      34 -45.6689      35 -45.8906
      36 -45.6683      37 -45.6638      38 -45.6316      39 -45.6611      40 -45.6309
      41 -45.5679      42 -45.5309      43 -45.5672      44 -45.5304      45 -45.6981
      46 -45.5563      47 -45.7022      48 -45.5579      49 -45.6205      50 -45.6204
      51 -45.6205      52 -45.6198      53 -45.6705      54 -45.6370      55 -45.6641
      56 -45.6356      57 -45.6810      58 -45.6110      59 -45.6804      60 -45.6099
      61 -45.5640      62 -45.5834      63 -45.5671      64 -45.5849      65 -82.4124
      66 -82.3898      67 -82.4111      68 -82.3906      69 -82.4235      70 -82.4625
      71 -82.4243      72 -82.4579      73 -82.3910      74 -82.4721      75 -82.3907
      76 -82.4741      77 -82.3500      78 -82.3483      79 -82.3497      80 -82.3487
      81 -82.4774      82 -82.3928      83 -82.4860      84 -82.3931      85 -82.3628
      86 -82.3463      87 -82.3629      88 -82.3464      89 -82.4104      90 -82.4024
      91 -82.3914      92 -82.4020      93 -82.3742      94 -82.3595      95 -82.3742
      96 -82.3593      97 -82.3863      98 -82.3543      99 -82.3891     100 -82.3538
     101 -82.3140     102 -82.3298     103 -82.3065     104 -82.3280     105 -82.3907
     106 -82.3567     107 -82.3902     108 -82.3574     109 -82.3242     110 -82.3498
     111 -82.3198     112 -82.3485     113 -82.3760     114 -82.2987     115 -82.3722
     116 -82.2999     117 -82.3543     118 -82.3022     119 -82.3574     120 -82.3036
     121 -82.3656     122 -82.3478     123 -82.3618     124 -82.3475     125 -82.2397
     126 -82.3515     127 -82.2592     128 -82.3537     129 -76.4668     130 -76.3745
     131 -76.4643     132 -76.3742     133 -76.3476     134 -76.3397     135 -76.3456
     136 -76.3387     137 -76.4204     138 -76.4096     139 -76.4203     140 -76.4100
     141 -76.5078     142 -76.5140     143 -76.5072     144 -76.5137     145 -76.3780
     146 -76.3782     147 -76.3535     148 -76.3463     149 -76.3536     150 -76.3460
     151 -76.4388     152 -76.3809     153 -76.4390     154 -76.3805     155 -76.3863
     156 -76.3567     157 -76.3858     158 -76.3554     159 -71.2433     160 -71.2527
     161 -71.2435     162 -71.2537     163 -71.2877     164 -71.4260     165 -71.2891
     166 -71.4269     167 -71.2855     168 -71.1950     169 -71.2858     170 -71.1949
     171 -71.2608     172 -71.1953     173 -71.2611     174 -71.1958     175 -72.3763
     176 -72.3809     177 -72.3786     178 -72.3804     179 -72.4529     180 -72.3756
     181 -72.4510     182 -72.3764     183 -72.4474     184 -72.3205     185 -72.4485
     186 -72.3207     187 -72.3026     188 -72.2874     189 -72.3027     190 -72.2872
     191 -72.3722     192 -72.4307     193 -72.3721     194 -72.4336     195 -72.3411
     196 -72.3416     197 -72.3416     198 -72.3411     199 -72.3584     200 -72.3601
     201 -72.3580     202 -72.3613     203 -72.3589     204 -72.4572     205 -72.3584
     206 -72.4564     207 -72.4238     208 -72.3098     209 -72.4252     210 -72.3105
     211 -72.2721     212 -72.2510     213 -72.2722     214 -72.2509     215 -73.0308
     216 -72.2880     217 -73.0292     218 -72.2881     219 -72.2665     220 -72.2507
     221 -72.2667     222 -72.2507     223 -72.2786     224 -72.2587     225 -72.2783
     226 -72.2583     227 -72.3907     228 -72.3233     229 -72.3862     230 -72.3236
     231 -72.3149     232 -72.2969     233 -72.3154     234 -72.2970     235 -73.0800
     236 -72.3387     237 -73.0805     238 -72.3390     239 -72.3796     240 -72.3422
     241 -72.3792     242 -72.3412     243 -72.3414     244 -72.3482     245 -72.3348
     246 -72.3478     247 -72.4042     248 -72.3040     249 -72.4023     250 -72.3036
     251 -72.3076     252 -72.2861     253 -72.3060     254 -72.2857     255 -72.4057
     256 -72.3610     257 -72.4066     258 -72.3618     259 -72.3984     260 -72.3648
     261 -72.4033     262 -72.3652     263 -72.3710     264 -72.3274     265 -72.3725
     266 -72.3287     267 -72.3115     268 -72.2961     269 -72.3136     270 -72.2961
     271 -72.4330     272 -72.3379     273 -72.4275     274 -72.3382     275 -72.2927
     276 -72.2751     277 -72.2920     278 -72.2748     279 -72.3927     280 -72.3709
     281 -72.3928     282 -72.3717     283 -72.4827     284 -72.4182     285 -72.4893
     286 -72.4181     287 -72.3456     288 -72.3230     289 -72.3454     290 -72.3224
     291 -72.4271     292 -72.3604     293 -72.4177     294 -72.3604     295 -72.4682
     296 -72.3347     297 -72.4712     298 -72.3348     299 -72.2987     300 -72.2775
     301 -72.2991     302 -72.2777     303 -72.4111     304 -72.3286     305 -72.4107
     306 -72.3280     307 -72.3722     308 -72.3225     309 -72.3705     310 -72.3221
     311 -72.4010     312 -72.3946     313 -72.4008     314 -72.3968     315 -72.3733
     316 -72.3958     317 -72.3764     318 -72.3953     319 -72.4124     320 -72.3493
     321 -72.4148     322 -72.3494     323 -72.3541     324 -72.3326     325 -72.3545
     326 -72.3334     327 -72.3024     328 -72.3144     329 -72.3019     330 -72.3138
     331 -72.2529     332 -72.2764     333 -72.2511     334 -72.2762     335 -73.0857
     336 -72.3120     337 -73.0859     338 -72.3125     339 -72.2810     340 -72.2745
     341 -72.2813     342 -72.2744     343 -72.3948     344 -72.3856     345 -72.3947
     346 -72.3872     347 -72.4320     348 -72.5374     349 -72.4327     350 -72.5364
     351 -72.2954     352 -72.4112     353 -72.2945     354 -72.4122     355 -72.2374
     356 -72.2379     357 -72.2374     358 -72.2386     359 -72.2898     360 -72.2874
     361 -72.2907     362 -72.2869     363 -73.0506     364 -72.3051     365 -73.0488
     366 -72.3057     367 -79.0404     368 -79.0388
 
 
 
 E-fermi :   2.8592     XC(G=0):  -8.9810     alpha+bet : -9.3191


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0443      1.00000
      2     -55.0428      1.00000
      3     -54.1936      1.00000
      4     -54.1904      1.00000
      5     -54.1893      1.00000
      6     -54.1869      1.00000
      7     -54.1857      1.00000
      8     -54.1848      1.00000
      9     -54.1721      1.00000
     10     -54.1639      1.00000
     11     -54.1554      1.00000
     12     -54.1547      1.00000
     13     -54.1540      1.00000
     14     -54.1536      1.00000
     15     -54.1481      1.00000
     16     -54.1461      1.00000
     17     -54.1448      1.00000
     18     -54.1352      1.00000
     19     -54.1347      1.00000
     20     -54.1315      1.00000
     21     -54.1314      1.00000
     22     -54.1312      1.00000
     23     -54.1310      1.00000
     24     -54.1296      1.00000
     25     -54.1243      1.00000
     26     -54.1206      1.00000
     27     -54.1200      1.00000
     28     -54.1199      1.00000
     29     -54.1197      1.00000
     30     -54.1196      1.00000
     31     -54.1193      1.00000
     32     -54.1165      1.00000
     33     -54.1162      1.00000
     34     -54.1158      1.00000
     35     -54.1124      1.00000
     36     -54.1123      1.00000
     37     -54.1118      1.00000
     38     -54.1106      1.00000
     39     -54.1106      1.00000
     40     -54.1086      1.00000
     41     -54.1075      1.00000
     42     -54.1060      1.00000
     43     -54.1032      1.00000
     44     -54.1032      1.00000
     45     -54.1026      1.00000
     46     -54.1023      1.00000
     47     -54.0970      1.00000
     48     -54.0967      1.00000
     49     -54.0964      1.00000
     50     -54.0944      1.00000
     51     -54.0939      1.00000
     52     -54.0936      1.00000
     53     -54.0935      1.00000
     54     -54.0933      1.00000
     55     -54.0929      1.00000
     56     -54.0929      1.00000
     57     -54.0903      1.00000
     58     -54.0884      1.00000
     59     -54.0867      1.00000
     60     -54.0865      1.00000
     61     -54.0864      1.00000
     62     -54.0862      1.00000
     63     -54.0860      1.00000
     64     -54.0858      1.00000
     65     -54.0857      1.00000
     66     -54.0821      1.00000
     67     -54.0820      1.00000
     68     -54.0814      1.00000
     69     -54.0812      1.00000
     70     -54.0804      1.00000
     71     -54.0800      1.00000
     72     -54.0794      1.00000
     73     -54.0790      1.00000
     74     -54.0787      1.00000
     75     -54.0783      1.00000
     76     -54.0782      1.00000
     77     -54.0779      1.00000
     78     -54.0778      1.00000
     79     -54.0777      1.00000
     80     -54.0775      1.00000
     81     -54.0751      1.00000
     82     -54.0750      1.00000
     83     -54.0748      1.00000
     84     -54.0748      1.00000
     85     -54.0735      1.00000
     86     -54.0728      1.00000
     87     -54.0726      1.00000
     88     -54.0724      1.00000
     89     -54.0709      1.00000
     90     -54.0696      1.00000
     91     -54.0680      1.00000
     92     -54.0662      1.00000
     93     -54.0661      1.00000
     94     -54.0632      1.00000
     95     -54.0611      1.00000
     96     -54.0608      1.00000
     97     -54.0605      1.00000
     98     -54.0600      1.00000
     99     -54.0582      1.00000
    100     -54.0576      1.00000
    101     -54.0572      1.00000
    102     -54.0567      1.00000
    103     -54.0564      1.00000
    104     -54.0553      1.00000
    105     -54.0523      1.00000
    106     -54.0520      1.00000
    107     -54.0519      1.00000
    108     -54.0516      1.00000
    109     -54.0495      1.00000
    110     -54.0493      1.00000
    111     -54.0492      1.00000
    112     -54.0492      1.00000
    113     -54.0488      1.00000
    114     -54.0479      1.00000
    115     -54.0470      1.00000
    116     -54.0462      1.00000
    117     -54.0458      1.00000
    118     -54.0455      1.00000
    119     -54.0453      1.00000
    120     -54.0451      1.00000
    121     -54.0449      1.00000
    122     -54.0449      1.00000
    123     -54.0445      1.00000
    124     -54.0440      1.00000
    125     -54.0438      1.00000
    126     -54.0436      1.00000
    127     -54.0436      1.00000
    128     -54.0434      1.00000
    129     -54.0429      1.00000
    130     -54.0424      1.00000
    131     -54.0406      1.00000
    132     -54.0391      1.00000
    133     -54.0380      1.00000
    134     -54.0365      1.00000
    135     -54.0347      1.00000
    136     -54.0329      1.00000
    137     -54.0304      1.00000
    138     -54.0303      1.00000
    139     -54.0300      1.00000
    140     -54.0297      1.00000
    141     -54.0288      1.00000
    142     -54.0270      1.00000
    143     -54.0260      1.00000
    144     -54.0232      1.00000
    145     -54.0230      1.00000
    146     -54.0228      1.00000
    147     -54.0219      1.00000
    148     -54.0218      1.00000
    149     -54.0218      1.00000
    150     -54.0212      1.00000
    151     -54.0202      1.00000
    152     -54.0202      1.00000
    153     -54.0181      1.00000
    154     -54.0159      1.00000
    155     -54.0159      1.00000
    156     -54.0141      1.00000
    157     -54.0094      1.00000
    158     -54.0082      1.00000
    159     -54.0082      1.00000
    160     -54.0078      1.00000
    161     -54.0075      1.00000
    162     -54.0046      1.00000
    163     -54.0045      1.00000
    164     -54.0007      1.00000
    165     -54.0001      1.00000
    166     -53.9998      1.00000
    167     -53.9994      1.00000
    168     -53.9943      1.00000
    169     -53.9936      1.00000
    170     -53.9929      1.00000
    171     -53.9921      1.00000
    172     -53.9872      1.00000
    173     -53.9870      1.00000
    174     -53.9869      1.00000
    175     -53.9855      1.00000
    176     -53.9841      1.00000
    177     -53.9837      1.00000
    178     -53.9825      1.00000
    179     -53.9818      1.00000
    180     -53.9811      1.00000
    181     -53.9795      1.00000
    182     -53.9789      1.00000
    183     -53.9770      1.00000
    184     -53.9742      1.00000
    185     -53.9667      1.00000
    186     -53.9634      1.00000
    187     -53.9623      1.00000
    188     -53.9620      1.00000
    189     -53.9552      1.00000
    190     -53.9536      1.00000
    191     -53.9437      1.00000
    192     -53.9238      1.00000
    193     -53.8571      1.00000
    194     -53.8364      1.00000
    195     -38.6765      1.00000
    196     -38.6762      1.00000
    197     -38.6718      1.00000
    198     -38.6714      1.00000
    199     -38.6400      1.00000
    200     -38.6348      1.00000
    201     -38.6319      1.00000
    202     -38.6275      1.00000
    203     -38.6267      1.00000
    204     -38.6264      1.00000
    205     -38.6222      1.00000
    206     -38.6212      1.00000
    207     -38.6083      1.00000
    208     -38.6079      1.00000
    209     -38.5979      1.00000
    210     -38.5978      1.00000
    211     -38.5911      1.00000
    212     -38.5911      1.00000
    213     -38.5635      1.00000
    214     -38.5584      1.00000
    215     -38.5513      1.00000
    216     -38.5503      1.00000
    217     -38.5224      1.00000
    218     -38.5223      1.00000
    219     -37.2450      1.00000
    220     -37.2443      1.00000
    221     -37.2032      1.00000
    222     -37.1976      1.00000
    223     -37.1889      1.00000
    224     -37.1887      1.00000
    225     -37.1544      1.00000
    226     -37.1502      1.00000
    227     -37.0903      1.00000
    228     -37.0892      1.00000
    229     -37.0735      1.00000
    230     -37.0723      1.00000
    231     -37.0658      1.00000
    232     -37.0658      1.00000
    233     -37.0654      1.00000
    234     -37.0635      1.00000
    235     -37.0302      1.00000
    236     -37.0288      1.00000
    237     -37.0232      1.00000
    238     -37.0232      1.00000
    239     -37.0170      1.00000
    240     -37.0169      1.00000
    241     -37.0096      1.00000
    242     -37.0088      1.00000
    243     -36.9896      1.00000
    244     -36.9887      1.00000
    245     -36.8990      1.00000
    246     -36.8953      1.00000
    247     -36.8649      1.00000
    248     -36.8644      1.00000
    249     -36.8541      1.00000
    250     -36.8482      1.00000
    251     -36.8434      1.00000
    252     -36.8428      1.00000
    253     -36.8394      1.00000
    254     -36.8368      1.00000
    255     -36.8233      1.00000
    256     -36.8221      1.00000
    257     -36.8078      1.00000
    258     -36.8078      1.00000
    259     -36.8073      1.00000
    260     -36.8067      1.00000
    261     -36.8046      1.00000
    262     -36.8039      1.00000
    263     -36.7948      1.00000
    264     -36.7940      1.00000
    265     -36.7689      1.00000
    266     -36.7675      1.00000
    267     -36.7623      1.00000
    268     -36.7618      1.00000
    269     -36.7554      1.00000
    270     -36.7525      1.00000
    271     -36.7501      1.00000
    272     -36.7486      1.00000
    273     -36.7247      1.00000
    274     -36.7243      1.00000
    275     -31.4330      1.00000
    276     -31.4314      1.00000
    277     -31.4305      1.00000
    278     -31.4294      1.00000
    279     -31.3968      1.00000
    280     -31.3955      1.00000
    281     -18.5428      1.00000
    282     -18.5416      1.00000
    283     -18.5115      1.00000
    284     -18.5095      1.00000
    285     -18.4846      1.00000
    286     -18.4820      1.00000
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   1428       0.9442      1.00000
   1429       0.9558      1.00000
   1430       0.9563      1.00000
   1431       0.9625      1.00000
   1432       0.9754      1.00000
   1433       0.9766      1.00000
   1434       0.9813      1.00000
   1435       1.0029      1.00000
   1436       1.0090      1.00000
   1437       1.0177      1.00000
   1438       1.0191      1.00000
   1439       1.0304      1.00000
   1440       1.0338      1.00000
   1441       1.0421      1.00000
   1442       1.0509      1.00000
   1443       1.0684      1.00000
   1444       1.0738      1.00000
   1445       1.0768      1.00000
   1446       1.0911      1.00000
   1447       1.1116      1.00000
   1448       1.1168      1.00000
   1449       1.1194      1.00000
   1450       1.1314      1.00000
   1451       1.1430      1.00000
   1452       1.1596      1.00000
   1453       1.1706      1.00000
   1454       1.1886      1.00000
   1455       1.1935      1.00000
   1456       1.1953      1.00000
   1457       1.2120      1.00000
   1458       1.2129      1.00000
   1459       1.2214      1.00000
   1460       1.2395      1.00000
   1461       1.2413      1.00000
   1462       1.2457      1.00000
   1463       1.2611      1.00000
   1464       1.2645      1.00000
   1465       1.2674      1.00000
   1466       1.2792      1.00000
   1467       1.2802      1.00000
   1468       1.2889      1.00000
   1469       1.2954      1.00000
   1470       1.3016      1.00000
   1471       1.3096      1.00000
   1472       1.3116      1.00000
   1473       1.3166      1.00000
   1474       1.3237      1.00000
   1475       1.3264      1.00000
   1476       1.3318      1.00000
   1477       1.3382      1.00000
   1478       1.3402      1.00000
   1479       1.3512      1.00000
   1480       1.3615      1.00000
   1481       1.3644      1.00000
   1482       1.3658      1.00000
   1483       1.3737      1.00000
   1484       1.3775      1.00000
   1485       1.3830      1.00000
   1486       1.3853      1.00000
   1487       1.3939      1.00000
   1488       1.3981      1.00000
   1489       1.4045      1.00000
   1490       1.4062      1.00000
   1491       1.4121      1.00000
   1492       1.4173      1.00000
   1493       1.4238      1.00000
   1494       1.4312      1.00000
   1495       1.4328      1.00000
   1496       1.4372      1.00000
   1497       1.4373      1.00000
   1498       1.4386      1.00000
   1499       1.4479      1.00000
   1500       1.4518      1.00000
   1501       1.4587      1.00000
   1502       1.4590      1.00000
   1503       1.4654      1.00000
   1504       1.4678      1.00000
   1505       1.4684      1.00000
   1506       1.4751      1.00000
   1507       1.4786      1.00000
   1508       1.4887      1.00000
   1509       1.4921      1.00000
   1510       1.4958      1.00000
   1511       1.4968      1.00000
   1512       1.5006      1.00000
   1513       1.5051      1.00000
   1514       1.5062      1.00000
   1515       1.5097      1.00000
   1516       1.5164      1.00000
   1517       1.5191      1.00000
   1518       1.5195      1.00000
   1519       1.5292      1.00000
   1520       1.5309      1.00000
   1521       1.5326      1.00000
   1522       1.5370      1.00000
   1523       1.5421      1.00000
   1524       1.5476      1.00000
   1525       1.5507      1.00000
   1526       1.5531      1.00000
   1527       1.5583      1.00000
   1528       1.5642      1.00000
   1529       1.5692      1.00000
   1530       1.5787      1.00000
   1531       1.5791      1.00000
   1532       1.5859      1.00000
   1533       1.5905      1.00000
   1534       1.5947      1.00000
   1535       1.5987      1.00000
   1536       1.6026      1.00000
   1537       1.6080      1.00000
   1538       1.6147      1.00000
   1539       1.6204      1.00000
   1540       1.6243      1.00000
   1541       1.6285      1.00000
   1542       1.6364      1.00000
   1543       1.6430      1.00000
   1544       1.6454      1.00000
   1545       1.6533      1.00000
   1546       1.6562      1.00000
   1547       1.6619      1.00000
   1548       1.6692      1.00000
   1549       1.6795      1.00000
   1550       1.6900      1.00000
   1551       1.6914      1.00000
   1552       1.6935      1.00000
   1553       1.7347      1.00000
   1554       1.7475      1.00000
   1555       1.7495      1.00000
   1556       1.7551      1.00000
   1557       1.7775      1.00000
   1558       1.7853      1.00000
   1559       1.7883      1.00000
   1560       1.7983      1.00000
   1561       1.8155      1.00000
   1562       1.8246      1.00000
   1563       1.8352      1.00000
   1564       1.8485      1.00000
   1565       1.8554      1.00000
   1566       1.8624      1.00000
   1567       1.8723      1.00000
   1568       1.8788      1.00000
   1569       1.8954      1.00000
   1570       1.8996      1.00000
   1571       1.9008      1.00000
   1572       1.9095      1.00000
   1573       1.9195      1.00000
   1574       1.9247      1.00000
   1575       1.9260      1.00000
   1576       1.9296      1.00000
   1577       1.9569      1.00000
   1578       1.9667      1.00000
   1579       1.9760      1.00000
   1580       1.9965      1.00000
   1581       2.0083      1.00000
   1582       2.0104      1.00000
   1583       2.0131      1.00000
   1584       2.0242      1.00000
   1585       2.0912      1.00000
   1586       2.0930      1.00000
   1587       2.1016      1.00000
   1588       2.1079      1.00000
   1589       2.1275      1.00000
   1590       2.1340      1.00000
   1591       2.1548      1.00000
   1592       2.1577      1.00000
   1593       2.1699      1.00000
   1594       2.1751      1.00000
   1595       2.1760      1.00000
   1596       2.1832      1.00000
   1597       2.1886      1.00000
   1598       2.1919      1.00000
   1599       2.1933      1.00000
   1600       2.1965      1.00000
   1601       4.5157      0.00000
   1602       4.8576      0.00000
   1603       4.8689      0.00000
   1604       4.9173      0.00000
   1605       4.9201      0.00000
   1606       4.9293      0.00000
   1607       4.9722      0.00000
   1608       4.9723      0.00000
   1609       5.3003      0.00000
   1610       5.3114      0.00000
   1611       5.3180      0.00000
   1612       5.6021      0.00000
   1613       5.6353      0.00000
   1614       5.6382      0.00000
   1615       5.6625      0.00000
   1616       5.7689      0.00000
   1617       5.7948      0.00000
   1618       5.7960      0.00000
   1619       5.8625      0.00000
   1620       5.8763      0.00000
   1621       5.8881      0.00000
   1622       5.8927      0.00000
   1623       5.9116      0.00000
   1624       5.9487      0.00000
   1625       5.9696      0.00000
   1626       6.0223      0.00000
   1627       6.0289      0.00000
   1628       6.0704      0.00000
   1629       6.0989      0.00000
   1630       6.2675      0.00000
   1631       6.3301      0.00000
   1632       6.3341      0.00000
   1633       6.3880      0.00000
   1634       6.3959      0.00000
   1635       6.4098      0.00000
   1636       6.4133      0.00000
   1637       6.4276      0.00000
   1638       6.4394      0.00000
   1639       6.4407      0.00000
   1640       6.4472      0.00000
   1641       6.5783      0.00000
   1642       6.5958      0.00000
   1643       6.5996      0.00000
   1644       6.6277      0.00000
   1645       6.6460      0.00000
   1646       6.6552      0.00000
   1647       6.6627      0.00000
   1648       6.6921      0.00000
   1649       6.7108      0.00000
   1650       6.7262      0.00000
   1651       6.7407      0.00000
   1652       6.7536      0.00000
   1653       6.7870      0.00000
   1654       6.7895      0.00000
   1655       6.7955      0.00000
   1656       6.8191      0.00000
   1657       6.8371      0.00000
   1658       6.8579      0.00000
   1659       6.8822      0.00000
   1660       6.8863      0.00000
   1661       6.8948      0.00000
   1662       6.9126      0.00000
   1663       6.9185      0.00000
   1664       6.9297      0.00000
   1665       6.9414      0.00000
   1666       6.9496      0.00000
   1667       6.9537      0.00000
   1668       6.9603      0.00000
   1669       6.9709      0.00000
   1670       6.9728      0.00000
   1671       6.9878      0.00000
   1672       6.9919      0.00000
   1673       6.9990      0.00000
   1674       7.0141      0.00000
   1675       7.0495      0.00000
   1676       7.0637      0.00000
   1677       7.0972      0.00000
   1678       7.1016      0.00000
   1679       7.1172      0.00000
   1680       7.1293      0.00000
   1681       7.1309      0.00000
   1682       7.1400      0.00000
   1683       7.1506      0.00000
   1684       7.1542      0.00000
   1685       7.1608      0.00000
   1686       7.1732      0.00000
   1687       7.1820      0.00000
   1688       7.1919      0.00000
   1689       7.1957      0.00000
   1690       7.1980      0.00000
   1691       7.2065      0.00000
   1692       7.2112      0.00000
   1693       7.2214      0.00000
   1694       7.2319      0.00000
   1695       7.2322      0.00000
   1696       7.2399      0.00000
   1697       7.2432      0.00000
   1698       7.2495      0.00000
   1699       7.2504      0.00000
   1700       7.2603      0.00000
   1701       7.2640      0.00000
   1702       7.2728      0.00000
   1703       7.2778      0.00000
   1704       7.2847      0.00000
   1705       7.2897      0.00000
   1706       7.2958      0.00000
   1707       7.4251      0.00000
   1708       7.4342      0.00000
   1709       7.4542      0.00000
   1710       7.4630      0.00000
   1711       7.4761      0.00000
   1712       7.4820      0.00000
   1713       7.4962      0.00000
   1714       7.4981      0.00000
   1715       7.4988      0.00000
   1716       7.5078      0.00000
   1717       7.5176      0.00000
   1718       7.5253      0.00000
   1719       7.5259      0.00000
   1720       7.5423      0.00000
   1721       7.5555      0.00000
   1722       7.5669      0.00000
   1723       7.5689      0.00000
   1724       7.5771      0.00000
   1725       7.5855      0.00000
   1726       7.5906      0.00000
   1727       7.5970      0.00000
   1728       7.5999      0.00000
   1729       7.6119      0.00000
   1730       7.6128      0.00000
   1731       7.6236      0.00000
   1732       7.6258      0.00000
   1733       7.6502      0.00000
   1734       7.6505      0.00000
   1735       7.6598      0.00000
   1736       7.6690      0.00000
   1737       7.6780      0.00000
   1738       7.6782      0.00000
   1739       7.6889      0.00000
   1740       7.6925      0.00000
   1741       7.7023      0.00000
   1742       7.7067      0.00000
   1743       7.7134      0.00000
   1744       7.7246      0.00000
   1745       7.7442      0.00000
   1746       7.7524      0.00000
   1747       7.7670      0.00000
   1748       7.7909      0.00000
   1749       7.7944      0.00000
   1750       7.7998      0.00000
   1751       7.8072      0.00000
   1752       7.8086      0.00000
   1753       7.8344      0.00000
   1754       7.8434      0.00000
   1755       7.8883      0.00000
   1756       7.9063      0.00000
   1757       7.9217      0.00000
   1758       7.9414      0.00000
   1759       7.9756      0.00000
   1760       7.9796      0.00000
   1761       8.0023      0.00000
   1762       8.0041      0.00000
   1763       8.0238      0.00000
   1764       8.0280      0.00000
   1765       8.0345      0.00000
   1766       8.0503      0.00000
   1767       8.0551      0.00000
   1768       8.0589      0.00000
   1769       8.0608      0.00000
   1770       8.0684      0.00000
   1771       8.0768      0.00000
   1772       8.0805      0.00000
   1773       8.1030      0.00000
   1774       8.1100      0.00000
   1775       8.1304      0.00000
   1776       8.1405      0.00000
   1777       8.1449      0.00000
   1778       8.1490      0.00000
   1779       8.1547      0.00000
   1780       8.1600      0.00000
   1781       8.1707      0.00000
   1782       8.1776      0.00000
   1783       8.1840      0.00000
   1784       8.1993      0.00000
   1785       8.2052      0.00000
   1786       8.2155      0.00000
   1787       8.2241      0.00000
   1788       8.2368      0.00000
   1789       8.2426      0.00000
   1790       8.2461      0.00000
   1791       8.2509      0.00000
   1792       8.2601      0.00000
   1793       8.2654      0.00000
   1794       8.2710      0.00000
   1795       8.2854      0.00000
   1796       8.2965      0.00000
   1797       8.2981      0.00000
   1798       8.3024      0.00000
   1799       8.3068      0.00000
   1800       8.3166      0.00000
   1801       8.3193      0.00000
   1802       8.3268      0.00000
   1803       8.3347      0.00000
   1804       8.3389      0.00000
   1805       8.3423      0.00000
   1806       8.3501      0.00000
   1807       8.3675      0.00000
   1808       8.3768      0.00000
   1809       8.3848      0.00000
   1810       8.3898      0.00000
   1811       8.3941      0.00000
   1812       8.4053      0.00000
   1813       8.4100      0.00000
   1814       8.4182      0.00000
   1815       8.4344      0.00000
   1816       8.4370      0.00000
   1817       8.4427      0.00000
   1818       8.4498      0.00000
   1819       8.4575      0.00000
   1820       8.4633      0.00000
   1821       8.4695      0.00000
   1822       8.4836      0.00000
   1823       8.5012      0.00000
   1824       8.5074      0.00000
   1825       8.5186      0.00000
   1826       8.5314      0.00000
   1827       8.5397      0.00000
   1828       8.5480      0.00000
   1829       8.5592      0.00000
   1830       8.5637      0.00000
   1831       8.5760      0.00000
   1832       8.5952      0.00000
   1833       8.6333      0.00000
   1834       8.6474      0.00000
   1835       8.6579      0.00000
   1836       8.6656      0.00000
   1837       8.6754      0.00000
   1838       8.6774      0.00000
   1839       8.6876      0.00000
   1840       8.6981      0.00000
   1841       8.7087      0.00000
   1842       8.7166      0.00000
   1843       8.7264      0.00000
   1844       8.7290      0.00000
   1845       8.7437      0.00000
   1846       8.7529      0.00000
   1847       8.7607      0.00000
   1848       8.7652      0.00000
   1849       8.7739      0.00000
   1850       8.7916      0.00000
   1851       8.8035      0.00000
   1852       8.8157      0.00000
   1853       8.8229      0.00000
   1854       8.8314      0.00000
   1855       8.8404      0.00000
   1856       8.8529      0.00000
   1857       8.8671      0.00000
   1858       8.8784      0.00000
   1859       8.8870      0.00000
   1860       8.8994      0.00000
   1861       8.9130      0.00000
   1862       8.9239      0.00000
   1863       8.9387      0.00000
   1864       8.9444      0.00000
   1865       8.9517      0.00000
   1866       8.9584      0.00000
   1867       8.9664      0.00000
   1868       8.9823      0.00000
   1869       8.9884      0.00000
   1870       8.9983      0.00000
   1871       9.0097      0.00000
   1872       9.0132      0.00000
   1873       9.0247      0.00000
   1874       9.0315      0.00000
   1875       9.0524      0.00000
   1876       9.0565      0.00000
   1877       9.0648      0.00000
   1878       9.0719      0.00000
   1879       9.0806      0.00000
   1880       9.1026      0.00000
   1881       9.1084      0.00000
   1882       9.1137      0.00000
   1883       9.1319      0.00000
   1884       9.1544      0.00000
   1885       9.1625      0.00000
   1886       9.1753      0.00000
   1887       9.1881      0.00000
   1888       9.2099      0.00000
   1889       9.2185      0.00000
   1890       9.2404      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0443      1.00000
      2     -55.0428      1.00000
      3     -54.1936      1.00000
      4     -54.1904      1.00000
      5     -54.1893      1.00000
      6     -54.1869      1.00000
      7     -54.1857      1.00000
      8     -54.1848      1.00000
      9     -54.1721      1.00000
     10     -54.1639      1.00000
     11     -54.1554      1.00000
     12     -54.1547      1.00000
     13     -54.1540      1.00000
     14     -54.1536      1.00000
     15     -54.1481      1.00000
     16     -54.1461      1.00000
     17     -54.1448      1.00000
     18     -54.1352      1.00000
     19     -54.1347      1.00000
     20     -54.1315      1.00000
     21     -54.1314      1.00000
     22     -54.1312      1.00000
     23     -54.1310      1.00000
     24     -54.1296      1.00000
     25     -54.1243      1.00000
     26     -54.1206      1.00000
     27     -54.1200      1.00000
     28     -54.1199      1.00000
     29     -54.1197      1.00000
     30     -54.1196      1.00000
     31     -54.1193      1.00000
     32     -54.1165      1.00000
     33     -54.1162      1.00000
     34     -54.1158      1.00000
     35     -54.1124      1.00000
     36     -54.1123      1.00000
     37     -54.1118      1.00000
     38     -54.1106      1.00000
     39     -54.1106      1.00000
     40     -54.1086      1.00000
     41     -54.1075      1.00000
     42     -54.1060      1.00000
     43     -54.1032      1.00000
     44     -54.1032      1.00000
     45     -54.1026      1.00000
     46     -54.1023      1.00000
     47     -54.0970      1.00000
     48     -54.0967      1.00000
     49     -54.0964      1.00000
     50     -54.0944      1.00000
     51     -54.0939      1.00000
     52     -54.0936      1.00000
     53     -54.0935      1.00000
     54     -54.0933      1.00000
     55     -54.0929      1.00000
     56     -54.0929      1.00000
     57     -54.0903      1.00000
     58     -54.0884      1.00000
     59     -54.0867      1.00000
     60     -54.0865      1.00000
     61     -54.0864      1.00000
     62     -54.0862      1.00000
     63     -54.0860      1.00000
     64     -54.0858      1.00000
     65     -54.0857      1.00000
     66     -54.0821      1.00000
     67     -54.0820      1.00000
     68     -54.0814      1.00000
     69     -54.0812      1.00000
     70     -54.0804      1.00000
     71     -54.0800      1.00000
     72     -54.0794      1.00000
     73     -54.0790      1.00000
     74     -54.0787      1.00000
     75     -54.0783      1.00000
     76     -54.0782      1.00000
     77     -54.0779      1.00000
     78     -54.0778      1.00000
     79     -54.0777      1.00000
     80     -54.0775      1.00000
     81     -54.0751      1.00000
     82     -54.0750      1.00000
     83     -54.0748      1.00000
     84     -54.0748      1.00000
     85     -54.0734      1.00000
     86     -54.0728      1.00000
     87     -54.0726      1.00000
     88     -54.0724      1.00000
     89     -54.0709      1.00000
     90     -54.0696      1.00000
     91     -54.0680      1.00000
     92     -54.0662      1.00000
     93     -54.0661      1.00000
     94     -54.0632      1.00000
     95     -54.0611      1.00000
     96     -54.0608      1.00000
     97     -54.0605      1.00000
     98     -54.0600      1.00000
     99     -54.0582      1.00000
    100     -54.0576      1.00000
    101     -54.0572      1.00000
    102     -54.0567      1.00000
    103     -54.0564      1.00000
    104     -54.0553      1.00000
    105     -54.0523      1.00000
    106     -54.0520      1.00000
    107     -54.0519      1.00000
    108     -54.0516      1.00000
    109     -54.0495      1.00000
    110     -54.0493      1.00000
    111     -54.0492      1.00000
    112     -54.0492      1.00000
    113     -54.0488      1.00000
    114     -54.0479      1.00000
    115     -54.0470      1.00000
    116     -54.0462      1.00000
    117     -54.0458      1.00000
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   1676       7.0511      0.00000
   1677       7.0929      0.00000
   1678       7.1046      0.00000
   1679       7.1184      0.00000
   1680       7.1307      0.00000
   1681       7.1410      0.00000
   1682       7.1467      0.00000
   1683       7.1557      0.00000
   1684       7.1578      0.00000
   1685       7.1686      0.00000
   1686       7.1763      0.00000
   1687       7.1819      0.00000
   1688       7.1833      0.00000
   1689       7.1892      0.00000
   1690       7.2052      0.00000
   1691       7.2090      0.00000
   1692       7.2205      0.00000
   1693       7.2242      0.00000
   1694       7.2319      0.00000
   1695       7.2347      0.00000
   1696       7.2432      0.00000
   1697       7.2459      0.00000
   1698       7.2535      0.00000
   1699       7.2543      0.00000
   1700       7.2653      0.00000
   1701       7.2717      0.00000
   1702       7.2717      0.00000
   1703       7.2768      0.00000
   1704       7.2823      0.00000
   1705       7.2851      0.00000
   1706       7.2969      0.00000
   1707       7.4322      0.00000
   1708       7.4387      0.00000
   1709       7.4411      0.00000
   1710       7.4559      0.00000
   1711       7.4823      0.00000
   1712       7.4824      0.00000
   1713       7.4877      0.00000
   1714       7.4939      0.00000
   1715       7.5045      0.00000
   1716       7.5150      0.00000
   1717       7.5189      0.00000
   1718       7.5217      0.00000
   1719       7.5298      0.00000
   1720       7.5390      0.00000
   1721       7.5449      0.00000
   1722       7.5453      0.00000
   1723       7.5567      0.00000
   1724       7.5775      0.00000
   1725       7.5780      0.00000
   1726       7.5910      0.00000
   1727       7.5929      0.00000
   1728       7.6114      0.00000
   1729       7.6126      0.00000
   1730       7.6241      0.00000
   1731       7.6346      0.00000
   1732       7.6365      0.00000
   1733       7.6490      0.00000
   1734       7.6518      0.00000
   1735       7.6561      0.00000
   1736       7.6683      0.00000
   1737       7.6726      0.00000
   1738       7.6743      0.00000
   1739       7.6821      0.00000
   1740       7.6872      0.00000
   1741       7.6971      0.00000
   1742       7.7178      0.00000
   1743       7.7216      0.00000
   1744       7.7274      0.00000
   1745       7.7390      0.00000
   1746       7.7401      0.00000
   1747       7.7526      0.00000
   1748       7.7542      0.00000
   1749       7.7665      0.00000
   1750       7.7897      0.00000
   1751       7.8081      0.00000
   1752       7.8111      0.00000
   1753       7.8208      0.00000
   1754       7.8729      0.00000
   1755       7.9198      0.00000
   1756       7.9280      0.00000
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   1761       8.0067      0.00000
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   1763       8.0205      0.00000
   1764       8.0305      0.00000
   1765       8.0376      0.00000
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   1767       8.0545      0.00000
   1768       8.0698      0.00000
   1769       8.0772      0.00000
   1770       8.0796      0.00000
   1771       8.0907      0.00000
   1772       8.1001      0.00000
   1773       8.1098      0.00000
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   1775       8.1250      0.00000
   1776       8.1273      0.00000
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   1779       8.1529      0.00000
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   1793       8.2537      0.00000
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   1799       8.2995      0.00000
   1800       8.3058      0.00000
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   1823       8.5138      0.00000
   1824       8.5309      0.00000
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   1826       8.5561      0.00000
   1827       8.5699      0.00000
   1828       8.5814      0.00000
   1829       8.5940      0.00000
   1830       8.6042      0.00000
   1831       8.6117      0.00000
   1832       8.6159      0.00000
   1833       8.6270      0.00000
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   1835       8.6529      0.00000
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   1849       8.7831      0.00000
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   1890       9.2302      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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     22     -54.1312      1.00000
     23     -54.1310      1.00000
     24     -54.1296      1.00000
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     27     -54.1200      1.00000
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     31     -54.1193      1.00000
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   1508       1.4826      1.00000
   1509       1.4841      1.00000
   1510       1.4907      1.00000
   1511       1.4916      1.00000
   1512       1.5036      1.00000
   1513       1.5040      1.00000
   1514       1.5108      1.00000
   1515       1.5130      1.00000
   1516       1.5193      1.00000
   1517       1.5196      1.00000
   1518       1.5220      1.00000
   1519       1.5323      1.00000
   1520       1.5330      1.00000
   1521       1.5348      1.00000
   1522       1.5364      1.00000
   1523       1.5431      1.00000
   1524       1.5438      1.00000
   1525       1.5488      1.00000
   1526       1.5584      1.00000
   1527       1.5647      1.00000
   1528       1.5694      1.00000
   1529       1.5710      1.00000
   1530       1.5750      1.00000
   1531       1.5829      1.00000
   1532       1.5848      1.00000
   1533       1.5889      1.00000
   1534       1.5917      1.00000
   1535       1.5995      1.00000
   1536       1.5999      1.00000
   1537       1.6103      1.00000
   1538       1.6115      1.00000
   1539       1.6205      1.00000
   1540       1.6221      1.00000
   1541       1.6281      1.00000
   1542       1.6364      1.00000
   1543       1.6377      1.00000
   1544       1.6449      1.00000
   1545       1.6562      1.00000
   1546       1.6603      1.00000
   1547       1.6622      1.00000
   1548       1.6692      1.00000
   1549       1.6832      1.00000
   1550       1.6869      1.00000
   1551       1.6917      1.00000
   1552       1.6946      1.00000
   1553       1.7345      1.00000
   1554       1.7393      1.00000
   1555       1.7485      1.00000
   1556       1.7592      1.00000
   1557       1.7795      1.00000
   1558       1.7847      1.00000
   1559       1.7877      1.00000
   1560       1.7955      1.00000
   1561       1.8150      1.00000
   1562       1.8239      1.00000
   1563       1.8408      1.00000
   1564       1.8514      1.00000
   1565       1.8575      1.00000
   1566       1.8651      1.00000
   1567       1.8662      1.00000
   1568       1.8784      1.00000
   1569       1.8881      1.00000
   1570       1.8915      1.00000
   1571       1.9033      1.00000
   1572       1.9074      1.00000
   1573       1.9210      1.00000
   1574       1.9220      1.00000
   1575       1.9298      1.00000
   1576       1.9378      1.00000
   1577       1.9674      1.00000
   1578       1.9704      1.00000
   1579       1.9794      1.00000
   1580       1.9884      1.00000
   1581       2.0010      1.00000
   1582       2.0133      1.00000
   1583       2.0171      1.00000
   1584       2.0189      1.00000
   1585       2.0799      1.00000
   1586       2.0968      1.00000
   1587       2.1052      1.00000
   1588       2.1111      1.00000
   1589       2.1304      1.00000
   1590       2.1406      1.00000
   1591       2.1425      1.00000
   1592       2.1570      1.00000
   1593       2.1698      1.00000
   1594       2.1775      1.00000
   1595       2.1788      1.00000
   1596       2.1841      1.00000
   1597       2.1861      1.00000
   1598       2.1920      1.00000
   1599       2.1939      1.00000
   1600       2.1954      1.00000
   1601       4.5072      0.00000
   1602       4.8585      0.00000
   1603       4.8692      0.00000
   1604       4.9235      0.00000
   1605       4.9240      0.00000
   1606       4.9486      0.00000
   1607       4.9733      0.00000
   1608       4.9769      0.00000
   1609       5.2880      0.00000
   1610       5.2938      0.00000
   1611       5.3324      0.00000
   1612       5.5741      0.00000
   1613       5.5952      0.00000
   1614       5.6170      0.00000
   1615       5.6226      0.00000
   1616       5.7712      0.00000
   1617       5.8049      0.00000
   1618       5.8374      0.00000
   1619       5.8605      0.00000
   1620       5.8782      0.00000
   1621       5.8798      0.00000
   1622       5.9082      0.00000
   1623       5.9282      0.00000
   1624       5.9547      0.00000
   1625       6.0350      0.00000
   1626       6.0354      0.00000
   1627       6.0570      0.00000
   1628       6.0757      0.00000
   1629       6.1613      0.00000
   1630       6.2675      0.00000
   1631       6.3096      0.00000
   1632       6.3243      0.00000
   1633       6.3550      0.00000
   1634       6.3670      0.00000
   1635       6.3784      0.00000
   1636       6.3811      0.00000
   1637       6.4099      0.00000
   1638       6.4289      0.00000
   1639       6.4481      0.00000
   1640       6.4594      0.00000
   1641       6.5440      0.00000
   1642       6.5490      0.00000
   1643       6.5971      0.00000
   1644       6.6442      0.00000
   1645       6.6607      0.00000
   1646       6.6675      0.00000
   1647       6.6757      0.00000
   1648       6.6903      0.00000
   1649       6.6920      0.00000
   1650       6.7152      0.00000
   1651       6.7159      0.00000
   1652       6.7459      0.00000
   1653       6.8253      0.00000
   1654       6.8303      0.00000
   1655       6.8369      0.00000
   1656       6.8494      0.00000
   1657       6.8547      0.00000
   1658       6.8662      0.00000
   1659       6.8764      0.00000
   1660       6.8831      0.00000
   1661       6.8864      0.00000
   1662       6.8994      0.00000
   1663       6.9059      0.00000
   1664       6.9286      0.00000
   1665       6.9409      0.00000
   1666       6.9495      0.00000
   1667       6.9526      0.00000
   1668       6.9624      0.00000
   1669       6.9737      0.00000
   1670       6.9776      0.00000
   1671       6.9822      0.00000
   1672       6.9848      0.00000
   1673       6.9964      0.00000
   1674       6.9996      0.00000
   1675       7.0221      0.00000
   1676       7.0559      0.00000
   1677       7.0880      0.00000
   1678       7.0904      0.00000
   1679       7.1331      0.00000
   1680       7.1332      0.00000
   1681       7.1417      0.00000
   1682       7.1506      0.00000
   1683       7.1600      0.00000
   1684       7.1630      0.00000
   1685       7.1683      0.00000
   1686       7.1713      0.00000
   1687       7.1783      0.00000
   1688       7.1924      0.00000
   1689       7.1947      0.00000
   1690       7.2074      0.00000
   1691       7.2096      0.00000
   1692       7.2193      0.00000
   1693       7.2244      0.00000
   1694       7.2271      0.00000
   1695       7.2332      0.00000
   1696       7.2424      0.00000
   1697       7.2455      0.00000
   1698       7.2521      0.00000
   1699       7.2558      0.00000
   1700       7.2594      0.00000
   1701       7.2659      0.00000
   1702       7.2714      0.00000
   1703       7.2761      0.00000
   1704       7.2853      0.00000
   1705       7.2890      0.00000
   1706       7.3003      0.00000
   1707       7.4139      0.00000
   1708       7.4185      0.00000
   1709       7.4419      0.00000
   1710       7.4549      0.00000
   1711       7.4722      0.00000
   1712       7.4901      0.00000
   1713       7.4967      0.00000
   1714       7.4971      0.00000
   1715       7.5035      0.00000
   1716       7.5103      0.00000
   1717       7.5204      0.00000
   1718       7.5296      0.00000
   1719       7.5317      0.00000
   1720       7.5389      0.00000
   1721       7.5454      0.00000
   1722       7.5475      0.00000
   1723       7.5601      0.00000
   1724       7.5804      0.00000
   1725       7.5867      0.00000
   1726       7.5956      0.00000
   1727       7.6035      0.00000
   1728       7.6052      0.00000
   1729       7.6210      0.00000
   1730       7.6231      0.00000
   1731       7.6311      0.00000
   1732       7.6419      0.00000
   1733       7.6456      0.00000
   1734       7.6495      0.00000
   1735       7.6657      0.00000
   1736       7.6663      0.00000
   1737       7.6719      0.00000
   1738       7.6804      0.00000
   1739       7.6867      0.00000
   1740       7.6935      0.00000
   1741       7.7025      0.00000
   1742       7.7092      0.00000
   1743       7.7201      0.00000
   1744       7.7227      0.00000
   1745       7.7306      0.00000
   1746       7.7360      0.00000
   1747       7.7379      0.00000
   1748       7.7522      0.00000
   1749       7.7728      0.00000
   1750       7.7920      0.00000
   1751       7.7938      0.00000
   1752       7.8071      0.00000
   1753       7.8152      0.00000
   1754       7.8840      0.00000
   1755       7.9265      0.00000
   1756       7.9296      0.00000
   1757       7.9599      0.00000
   1758       7.9717      0.00000
   1759       7.9796      0.00000
   1760       7.9848      0.00000
   1761       8.0020      0.00000
   1762       8.0061      0.00000
   1763       8.0162      0.00000
   1764       8.0262      0.00000
   1765       8.0398      0.00000
   1766       8.0510      0.00000
   1767       8.0571      0.00000
   1768       8.0659      0.00000
   1769       8.0735      0.00000
   1770       8.0920      0.00000
   1771       8.0945      0.00000
   1772       8.1032      0.00000
   1773       8.1090      0.00000
   1774       8.1163      0.00000
   1775       8.1269      0.00000
   1776       8.1331      0.00000
   1777       8.1381      0.00000
   1778       8.1501      0.00000
   1779       8.1535      0.00000
   1780       8.1592      0.00000
   1781       8.1639      0.00000
   1782       8.1739      0.00000
   1783       8.1863      0.00000
   1784       8.1904      0.00000
   1785       8.1953      0.00000
   1786       8.1972      0.00000
   1787       8.2072      0.00000
   1788       8.2145      0.00000
   1789       8.2190      0.00000
   1790       8.2227      0.00000
   1791       8.2387      0.00000
   1792       8.2456      0.00000
   1793       8.2507      0.00000
   1794       8.2611      0.00000
   1795       8.2693      0.00000
   1796       8.2752      0.00000
   1797       8.2882      0.00000
   1798       8.2917      0.00000
   1799       8.2960      0.00000
   1800       8.3019      0.00000
   1801       8.3122      0.00000
   1802       8.3152      0.00000
   1803       8.3236      0.00000
   1804       8.3329      0.00000
   1805       8.3406      0.00000
   1806       8.3527      0.00000
   1807       8.3589      0.00000
   1808       8.3690      0.00000
   1809       8.3768      0.00000
   1810       8.3841      0.00000
   1811       8.3904      0.00000
   1812       8.3967      0.00000
   1813       8.4100      0.00000
   1814       8.4259      0.00000
   1815       8.4345      0.00000
   1816       8.4512      0.00000
   1817       8.4635      0.00000
   1818       8.4728      0.00000
   1819       8.4739      0.00000
   1820       8.4855      0.00000
   1821       8.5003      0.00000
   1822       8.5122      0.00000
   1823       8.5198      0.00000
   1824       8.5268      0.00000
   1825       8.5442      0.00000
   1826       8.5611      0.00000
   1827       8.5832      0.00000
   1828       8.5915      0.00000
   1829       8.5971      0.00000
   1830       8.6054      0.00000
   1831       8.6094      0.00000
   1832       8.6253      0.00000
   1833       8.6349      0.00000
   1834       8.6412      0.00000
   1835       8.6523      0.00000
   1836       8.6614      0.00000
   1837       8.6676      0.00000
   1838       8.6772      0.00000
   1839       8.6837      0.00000
   1840       8.6906      0.00000
   1841       8.6957      0.00000
   1842       8.7070      0.00000
   1843       8.7138      0.00000
   1844       8.7269      0.00000
   1845       8.7389      0.00000
   1846       8.7521      0.00000
   1847       8.7602      0.00000
   1848       8.7672      0.00000
   1849       8.7766      0.00000
   1850       8.7946      0.00000
   1851       8.7990      0.00000
   1852       8.8112      0.00000
   1853       8.8212      0.00000
   1854       8.8332      0.00000
   1855       8.8474      0.00000
   1856       8.8520      0.00000
   1857       8.8586      0.00000
   1858       8.8716      0.00000
   1859       8.8840      0.00000
   1860       8.8951      0.00000
   1861       8.9062      0.00000
   1862       8.9210      0.00000
   1863       8.9244      0.00000
   1864       8.9363      0.00000
   1865       8.9555      0.00000
   1866       8.9578      0.00000
   1867       8.9644      0.00000
   1868       8.9707      0.00000
   1869       8.9876      0.00000
   1870       9.0024      0.00000
   1871       9.0115      0.00000
   1872       9.0122      0.00000
   1873       9.0345      0.00000
   1874       9.0406      0.00000
   1875       9.0538      0.00000
   1876       9.0588      0.00000
   1877       9.0704      0.00000
   1878       9.0872      0.00000
   1879       9.0937      0.00000
   1880       9.1096      0.00000
   1881       9.1188      0.00000
   1882       9.1357      0.00000
   1883       9.1385      0.00000
   1884       9.1461      0.00000
   1885       9.1617      0.00000
   1886       9.1701      0.00000
   1887       9.1893      0.00000
   1888       9.1994      0.00000
   1889       9.2100      0.00000
   1890       9.2390      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9355      1.00000
      2     -54.9340      1.00000
      3     -49.7760      1.00000
      4     -49.7677      1.00000
      5     -49.7647      1.00000
      6     -49.7611      1.00000
      7     -49.7601      1.00000
      8     -49.7590      1.00000
      9     -49.7232      1.00000
     10     -49.7175      1.00000
     11     -49.7152      1.00000
     12     -49.7006      1.00000
     13     -49.6996      1.00000
     14     -49.6987      1.00000
     15     -49.6923      1.00000
     16     -49.6887      1.00000
     17     -49.6878      1.00000
     18     -49.6802      1.00000
     19     -49.6782      1.00000
     20     -49.6760      1.00000
     21     -49.6740      1.00000
     22     -49.6739      1.00000
     23     -49.6550      1.00000
     24     -49.6544      1.00000
     25     -49.6543      1.00000
     26     -49.6441      1.00000
     27     -49.6428      1.00000
     28     -49.6363      1.00000
     29     -49.6330      1.00000
     30     -49.6326      1.00000
     31     -49.6266      1.00000
     32     -49.6263      1.00000
     33     -49.6260      1.00000
     34     -49.6257      1.00000
     35     -49.6249      1.00000
     36     -49.6242      1.00000
     37     -49.6227      1.00000
     38     -49.6225      1.00000
     39     -49.6208      1.00000
     40     -49.6203      1.00000
     41     -49.6170      1.00000
     42     -49.6150      1.00000
     43     -49.6143      1.00000
     44     -49.6142      1.00000
     45     -49.6130      1.00000
     46     -49.6117      1.00000
     47     -49.6107      1.00000
     48     -49.6103      1.00000
     49     -49.6100      1.00000
     50     -49.6082      1.00000
     51     -49.6076      1.00000
     52     -49.6053      1.00000
     53     -49.6053      1.00000
     54     -49.6006      1.00000
     55     -49.6006      1.00000
     56     -49.6005      1.00000
     57     -49.5992      1.00000
     58     -49.5987      1.00000
     59     -49.5983      1.00000
     60     -49.5976      1.00000
     61     -49.5970      1.00000
     62     -49.5967      1.00000
     63     -49.5950      1.00000
     64     -49.5950      1.00000
     65     -49.5935      1.00000
     66     -49.5922      1.00000
     67     -49.5917      1.00000
     68     -49.5911      1.00000
     69     -49.5906      1.00000
     70     -49.5896      1.00000
     71     -49.5874      1.00000
     72     -49.5873      1.00000
     73     -49.5857      1.00000
     74     -49.5854      1.00000
     75     -49.5842      1.00000
     76     -49.5838      1.00000
     77     -49.5837      1.00000
     78     -49.5832      1.00000
     79     -49.5830      1.00000
     80     -49.5816      1.00000
     81     -49.5803      1.00000
     82     -49.5801      1.00000
     83     -49.5798      1.00000
     84     -49.5796      1.00000
     85     -49.5792      1.00000
     86     -49.5789      1.00000
     87     -49.5784      1.00000
     88     -49.5774      1.00000
     89     -49.5768      1.00000
     90     -49.5764      1.00000
     91     -49.5755      1.00000
     92     -49.5752      1.00000
     93     -49.5749      1.00000
     94     -49.5733      1.00000
     95     -49.5727      1.00000
     96     -49.5722      1.00000
     97     -49.5711      1.00000
     98     -49.5703      1.00000
     99     -49.5689      1.00000
    100     -49.5685      1.00000
    101     -49.5680      1.00000
    102     -49.5678      1.00000
    103     -49.5676      1.00000
    104     -49.5666      1.00000
    105     -49.5663      1.00000
    106     -49.5657      1.00000
    107     -49.5656      1.00000
    108     -49.5652      1.00000
    109     -49.5651      1.00000
    110     -49.5650      1.00000
    111     -49.5648      1.00000
    112     -49.5638      1.00000
    113     -49.5633      1.00000
    114     -49.5627      1.00000
    115     -49.5621      1.00000
    116     -49.5618      1.00000
    117     -49.5615      1.00000
    118     -49.5606      1.00000
    119     -49.5579      1.00000
    120     -49.5551      1.00000
    121     -49.5533      1.00000
    122     -49.5530      1.00000
    123     -49.5523      1.00000
    124     -49.5520      1.00000
    125     -49.5514      1.00000
    126     -49.5510      1.00000
    127     -49.5505      1.00000
    128     -49.5496      1.00000
    129     -49.5495      1.00000
    130     -49.5494      1.00000
    131     -49.5488      1.00000
    132     -49.5488      1.00000
    133     -49.5487      1.00000
    134     -49.5483      1.00000
    135     -49.5478      1.00000
    136     -49.5468      1.00000
    137     -49.5461      1.00000
    138     -49.5461      1.00000
    139     -49.5457      1.00000
    140     -49.5443      1.00000
    141     -49.5429      1.00000
    142     -49.5421      1.00000
    143     -49.5420      1.00000
    144     -49.5413      1.00000
    145     -49.5412      1.00000
    146     -49.5393      1.00000
    147     -49.5390      1.00000
    148     -49.5379      1.00000
    149     -49.5359      1.00000
    150     -49.5357      1.00000
    151     -49.5356      1.00000
    152     -49.5340      1.00000
    153     -49.5335      1.00000
    154     -49.5332      1.00000
    155     -49.5315      1.00000
    156     -49.5314      1.00000
    157     -49.5314      1.00000
    158     -49.5306      1.00000
    159     -49.5295      1.00000
    160     -49.5291      1.00000
    161     -49.5290      1.00000
    162     -49.5281      1.00000
    163     -49.5271      1.00000
    164     -49.5270      1.00000
    165     -49.5270      1.00000
    166     -49.5257      1.00000
    167     -49.5257      1.00000
    168     -49.5242      1.00000
    169     -49.5221      1.00000
    170     -49.5221      1.00000
    171     -49.5213      1.00000
    172     -49.5209      1.00000
    173     -49.5200      1.00000
    174     -49.5199      1.00000
    175     -49.5198      1.00000
    176     -49.5185      1.00000
    177     -49.5180      1.00000
    178     -49.5167      1.00000
    179     -49.5153      1.00000
    180     -49.5136      1.00000
    181     -49.5081      1.00000
    182     -49.5079      1.00000
    183     -49.5063      1.00000
    184     -49.5012      1.00000
    185     -49.4984      1.00000
    186     -49.4941      1.00000
    187     -49.4912      1.00000
    188     -49.4907      1.00000
    189     -49.4900      1.00000
    190     -49.4846      1.00000
    191     -49.4833      1.00000
    192     -49.4800      1.00000
    193     -49.4407      1.00000
    194     -49.4216      1.00000
    195     -38.6671      1.00000
    196     -38.6667      1.00000
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   1593       4.9086      0.00000
   1594       4.9291      0.00000
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   1597       4.9530      0.00000
   1598       4.9555      0.00000
   1599       4.9690      0.00000
   1600       4.9700      0.00000
   1601       5.0123      0.00000
   1602       5.2011      0.00000
   1603       5.2262      0.00000
   1604       5.2341      0.00000
   1605       5.2459      0.00000
   1606       5.2824      0.00000
   1607       5.2944      0.00000
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   1611       5.6317      0.00000
   1612       5.8751      0.00000
   1613       5.9058      0.00000
   1614       5.9122      0.00000
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   1617       6.0140      0.00000
   1618       6.0223      0.00000
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   1620       6.1102      0.00000
   1621       6.1334      0.00000
   1622       6.1369      0.00000
   1623       6.1646      0.00000
   1624       6.1915      0.00000
   1625       6.2502      0.00000
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   1627       6.3411      0.00000
   1628       6.3453      0.00000
   1629       6.3835      0.00000
   1630       6.5557      0.00000
   1631       6.5768      0.00000
   1632       6.5845      0.00000
   1633       6.5893      0.00000
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   1635       6.6108      0.00000
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   1640       6.6645      0.00000
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   1662       7.0527      0.00000
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   1685       7.3012      0.00000
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   1714       7.6765      0.00000
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   1824       8.6884      0.00000
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   1827       8.7099      0.00000
   1828       8.7215      0.00000
   1829       8.7342      0.00000
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   1831       8.7600      0.00000
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   1846       8.9268      0.00000
   1847       8.9372      0.00000
   1848       8.9439      0.00000
   1849       8.9506      0.00000
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   1853       8.9889      0.00000
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   1889       9.3512      0.00000
   1890       9.3618      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9355      1.00000
      2     -54.9340      1.00000
      3     -49.7760      1.00000
      4     -49.7677      1.00000
      5     -49.7647      1.00000
      6     -49.7611      1.00000
      7     -49.7601      1.00000
      8     -49.7590      1.00000
      9     -49.7232      1.00000
     10     -49.7175      1.00000
     11     -49.7152      1.00000
     12     -49.7006      1.00000
     13     -49.6996      1.00000
     14     -49.6987      1.00000
     15     -49.6923      1.00000
     16     -49.6887      1.00000
     17     -49.6878      1.00000
     18     -49.6802      1.00000
     19     -49.6782      1.00000
     20     -49.6760      1.00000
     21     -49.6740      1.00000
     22     -49.6739      1.00000
     23     -49.6550      1.00000
     24     -49.6544      1.00000
     25     -49.6543      1.00000
     26     -49.6441      1.00000
     27     -49.6428      1.00000
     28     -49.6363      1.00000
     29     -49.6330      1.00000
     30     -49.6326      1.00000
     31     -49.6266      1.00000
     32     -49.6263      1.00000
     33     -49.6260      1.00000
     34     -49.6257      1.00000
     35     -49.6249      1.00000
     36     -49.6242      1.00000
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   1611       5.6386      0.00000
   1612       5.8560      0.00000
   1613       5.8625      0.00000
   1614       5.8806      0.00000
   1615       5.8943      0.00000
   1616       5.9969      0.00000
   1617       6.0399      0.00000
   1618       6.0813      0.00000
   1619       6.1112      0.00000
   1620       6.1122      0.00000
   1621       6.1293      0.00000
   1622       6.1580      0.00000
   1623       6.1851      0.00000
   1624       6.2313      0.00000
   1625       6.2553      0.00000
   1626       6.3214      0.00000
   1627       6.3300      0.00000
   1628       6.3421      0.00000
   1629       6.3753      0.00000
   1630       6.5262      0.00000
   1631       6.5437      0.00000
   1632       6.5772      0.00000
   1633       6.5885      0.00000
   1634       6.5911      0.00000
   1635       6.6043      0.00000
   1636       6.6136      0.00000
   1637       6.6304      0.00000
   1638       6.6429      0.00000
   1639       6.6472      0.00000
   1640       6.6803      0.00000
   1641       6.7283      0.00000
   1642       6.7641      0.00000
   1643       6.7826      0.00000
   1644       6.8214      0.00000
   1645       6.8257      0.00000
   1646       6.8354      0.00000
   1647       6.8457      0.00000
   1648       6.8559      0.00000
   1649       6.8750      0.00000
   1650       6.8837      0.00000
   1651       6.8964      0.00000
   1652       6.9369      0.00000
   1653       6.9495      0.00000
   1654       6.9742      0.00000
   1655       6.9776      0.00000
   1656       7.0005      0.00000
   1657       7.0030      0.00000
   1658       7.0109      0.00000
   1659       7.0222      0.00000
   1660       7.0362      0.00000
   1661       7.0362      0.00000
   1662       7.0466      0.00000
   1663       7.0607      0.00000
   1664       7.0683      0.00000
   1665       7.0754      0.00000
   1666       7.0765      0.00000
   1667       7.0883      0.00000
   1668       7.0895      0.00000
   1669       7.0949      0.00000
   1670       7.1119      0.00000
   1671       7.1185      0.00000
   1672       7.1257      0.00000
   1673       7.1309      0.00000
   1674       7.1380      0.00000
   1675       7.2244      0.00000
   1676       7.2457      0.00000
   1677       7.2561      0.00000
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   1679       7.2678      0.00000
   1680       7.2790      0.00000
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   1682       7.2870      0.00000
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   1685       7.3050      0.00000
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   1697       7.3870      0.00000
   1698       7.3921      0.00000
   1699       7.3968      0.00000
   1700       7.4025      0.00000
   1701       7.4117      0.00000
   1702       7.4134      0.00000
   1703       7.4155      0.00000
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   1706       7.4473      0.00000
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   1708       7.6117      0.00000
   1709       7.6243      0.00000
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   1711       7.6457      0.00000
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   1713       7.6741      0.00000
   1714       7.6765      0.00000
   1715       7.6905      0.00000
   1716       7.6928      0.00000
   1717       7.6986      0.00000
   1718       7.7087      0.00000
   1719       7.7097      0.00000
   1720       7.7228      0.00000
   1721       7.7238      0.00000
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   1723       7.7451      0.00000
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   1727       7.7805      0.00000
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   1732       7.8118      0.00000
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   1734       7.8242      0.00000
   1735       7.8282      0.00000
   1736       7.8346      0.00000
   1737       7.8363      0.00000
   1738       7.8470      0.00000
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   1831       8.7740      0.00000
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 k-point     4 :      -0.2500   -0.2500    0.2500
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   1451       3.9151      0.00000
   1452       3.9399      0.00000
   1453       3.9605      0.00000
   1454       3.9708      0.00000
   1455       3.9855      0.00000
   1456       3.9861      0.00000
   1457       3.9922      0.00000
   1458       4.0021      0.00000
   1459       4.0046      0.00000
   1460       4.0086      0.00000
   1461       4.0111      0.00000
   1462       4.0163      0.00000
   1463       4.0261      0.00000
   1464       4.0290      0.00000
   1465       4.0351      0.00000
   1466       4.0416      0.00000
   1467       4.0517      0.00000
   1468       4.0588      0.00000
   1469       4.0726      0.00000
   1470       4.0784      0.00000
   1471       4.0840      0.00000
   1472       4.0849      0.00000
   1473       4.0900      0.00000
   1474       4.0926      0.00000
   1475       4.1037      0.00000
   1476       4.1056      0.00000
   1477       4.1127      0.00000
   1478       4.1139      0.00000
   1479       4.1211      0.00000
   1480       4.1235      0.00000
   1481       4.1277      0.00000
   1482       4.1288      0.00000
   1483       4.1320      0.00000
   1484       4.1378      0.00000
   1485       4.1394      0.00000
   1486       4.1430      0.00000
   1487       4.1452      0.00000
   1488       4.1485      0.00000
   1489       4.1524      0.00000
   1490       4.1573      0.00000
   1491       4.1577      0.00000
   1492       4.1597      0.00000
   1493       4.1633      0.00000
   1494       4.1674      0.00000
   1495       4.1695      0.00000
   1496       4.1741      0.00000
   1497       4.1754      0.00000
   1498       4.1785      0.00000
   1499       4.1797      0.00000
   1500       4.1830      0.00000
   1501       4.1917      0.00000
   1502       4.1943      0.00000
   1503       4.1984      0.00000
   1504       4.2009      0.00000
   1505       4.2030      0.00000
   1506       4.2126      0.00000
   1507       4.2140      0.00000
   1508       4.2200      0.00000
   1509       4.2209      0.00000
   1510       4.2237      0.00000
   1511       4.2305      0.00000
   1512       4.2350      0.00000
   1513       4.2412      0.00000
   1514       4.2474      0.00000
   1515       4.2492      0.00000
   1516       4.2531      0.00000
   1517       4.2582      0.00000
   1518       4.2661      0.00000
   1519       4.2678      0.00000
   1520       4.2753      0.00000
   1521       4.2755      0.00000
   1522       4.2849      0.00000
   1523       4.2927      0.00000
   1524       4.3043      0.00000
   1525       4.3055      0.00000
   1526       4.3182      0.00000
   1527       4.3267      0.00000
   1528       4.3293      0.00000
   1529       4.3308      0.00000
   1530       4.3391      0.00000
   1531       4.3506      0.00000
   1532       4.3592      0.00000
   1533       4.3593      0.00000
   1534       4.3708      0.00000
   1535       4.3771      0.00000
   1536       4.3914      0.00000
   1537       4.3940      0.00000
   1538       4.4003      0.00000
   1539       4.4046      0.00000
   1540       4.4078      0.00000
   1541       4.4093      0.00000
   1542       4.4163      0.00000
   1543       4.4170      0.00000
   1544       4.4190      0.00000
   1545       4.4218      0.00000
   1546       4.4292      0.00000
   1547       4.4379      0.00000
   1548       4.4387      0.00000
   1549       4.4400      0.00000
   1550       4.4461      0.00000
   1551       4.4484      0.00000
   1552       4.4670      0.00000
   1553       4.5165      0.00000
   1554       4.5283      0.00000
   1555       4.5349      0.00000
   1556       4.5450      0.00000
   1557       4.5464      0.00000
   1558       4.5574      0.00000
   1559       4.5685      0.00000
   1560       4.5729      0.00000
   1561       4.5738      0.00000
   1562       4.5838      0.00000
   1563       4.5975      0.00000
   1564       4.6023      0.00000
   1565       4.6165      0.00000
   1566       4.6180      0.00000
   1567       4.6245      0.00000
   1568       4.6399      0.00000
   1569       4.6458      0.00000
   1570       4.6519      0.00000
   1571       4.6647      0.00000
   1572       4.6707      0.00000
   1573       4.6872      0.00000
   1574       4.6956      0.00000
   1575       4.6957      0.00000
   1576       4.7034      0.00000
   1577       4.7273      0.00000
   1578       4.7285      0.00000
   1579       4.7287      0.00000
   1580       4.7437      0.00000
   1581       4.7485      0.00000
   1582       4.7509      0.00000
   1583       4.7515      0.00000
   1584       4.7704      0.00000
   1585       4.8288      0.00000
   1586       4.8289      0.00000
   1587       4.8518      0.00000
   1588       4.8606      0.00000
   1589       4.8683      0.00000
   1590       4.8877      0.00000
   1591       4.8883      0.00000
   1592       4.8897      0.00000
   1593       4.9063      0.00000
   1594       4.9385      0.00000
   1595       4.9443      0.00000
   1596       4.9516      0.00000
   1597       4.9530      0.00000
   1598       4.9574      0.00000
   1599       4.9654      0.00000
   1600       4.9687      0.00000
   1601       5.0143      0.00000
   1602       5.2046      0.00000
   1603       5.2256      0.00000
   1604       5.2337      0.00000
   1605       5.2472      0.00000
   1606       5.2924      0.00000
   1607       5.2971      0.00000
   1608       5.3236      0.00000
   1609       5.5969      0.00000
   1610       5.6025      0.00000
   1611       5.6441      0.00000
   1612       5.8440      0.00000
   1613       5.8597      0.00000
   1614       5.8854      0.00000
   1615       5.8909      0.00000
   1616       6.0014      0.00000
   1617       6.0346      0.00000
   1618       6.0728      0.00000
   1619       6.1084      0.00000
   1620       6.1216      0.00000
   1621       6.1375      0.00000
   1622       6.1482      0.00000
   1623       6.1793      0.00000
   1624       6.2402      0.00000
   1625       6.2519      0.00000
   1626       6.3330      0.00000
   1627       6.3377      0.00000
   1628       6.3466      0.00000
   1629       6.3819      0.00000
   1630       6.5182      0.00000
   1631       6.5417      0.00000
   1632       6.5838      0.00000
   1633       6.5841      0.00000
   1634       6.5973      0.00000
   1635       6.5987      0.00000
   1636       6.6046      0.00000
   1637       6.6177      0.00000
   1638       6.6407      0.00000
   1639       6.6432      0.00000
   1640       6.6813      0.00000
   1641       6.7407      0.00000
   1642       6.7503      0.00000
   1643       6.7939      0.00000
   1644       6.8204      0.00000
   1645       6.8225      0.00000
   1646       6.8332      0.00000
   1647       6.8516      0.00000
   1648       6.8641      0.00000
   1649       6.8706      0.00000
   1650       6.8836      0.00000
   1651       6.9026      0.00000
   1652       6.9312      0.00000
   1653       6.9686      0.00000
   1654       6.9769      0.00000
   1655       6.9801      0.00000
   1656       6.9920      0.00000
   1657       7.0058      0.00000
   1658       7.0110      0.00000
   1659       7.0181      0.00000
   1660       7.0268      0.00000
   1661       7.0415      0.00000
   1662       7.0425      0.00000
   1663       7.0541      0.00000
   1664       7.0585      0.00000
   1665       7.0758      0.00000
   1666       7.0770      0.00000
   1667       7.0874      0.00000
   1668       7.0968      0.00000
   1669       7.1053      0.00000
   1670       7.1077      0.00000
   1671       7.1117      0.00000
   1672       7.1255      0.00000
   1673       7.1314      0.00000
   1674       7.1365      0.00000
   1675       7.2304      0.00000
   1676       7.2411      0.00000
   1677       7.2546      0.00000
   1678       7.2570      0.00000
   1679       7.2681      0.00000
   1680       7.2811      0.00000
   1681       7.2812      0.00000
   1682       7.2836      0.00000
   1683       7.2886      0.00000
   1684       7.2955      0.00000
   1685       7.3041      0.00000
   1686       7.3074      0.00000
   1687       7.3152      0.00000
   1688       7.3270      0.00000
   1689       7.3271      0.00000
   1690       7.3314      0.00000
   1691       7.3438      0.00000
   1692       7.3623      0.00000
   1693       7.3638      0.00000
   1694       7.3769      0.00000
   1695       7.3775      0.00000
   1696       7.3846      0.00000
   1697       7.3897      0.00000
   1698       7.3899      0.00000
   1699       7.3973      0.00000
   1700       7.4005      0.00000
   1701       7.4089      0.00000
   1702       7.4147      0.00000
   1703       7.4157      0.00000
   1704       7.4278      0.00000
   1705       7.4435      0.00000
   1706       7.4452      0.00000
   1707       7.6012      0.00000
   1708       7.6023      0.00000
   1709       7.6207      0.00000
   1710       7.6343      0.00000
   1711       7.6454      0.00000
   1712       7.6630      0.00000
   1713       7.6728      0.00000
   1714       7.6827      0.00000
   1715       7.6880      0.00000
   1716       7.6925      0.00000
   1717       7.7027      0.00000
   1718       7.7074      0.00000
   1719       7.7148      0.00000
   1720       7.7157      0.00000
   1721       7.7280      0.00000
   1722       7.7346      0.00000
   1723       7.7463      0.00000
   1724       7.7662      0.00000
   1725       7.7726      0.00000
   1726       7.7758      0.00000
   1727       7.7904      0.00000
   1728       7.7961      0.00000
   1729       7.7974      0.00000
   1730       7.8053      0.00000
   1731       7.8064      0.00000
   1732       7.8105      0.00000
   1733       7.8144      0.00000
   1734       7.8218      0.00000
   1735       7.8279      0.00000
   1736       7.8357      0.00000
   1737       7.8392      0.00000
   1738       7.8508      0.00000
   1739       7.8524      0.00000
   1740       7.8641      0.00000
   1741       7.8674      0.00000
   1742       7.8686      0.00000
   1743       7.8828      0.00000
   1744       7.8896      0.00000
   1745       7.8938      0.00000
   1746       7.9034      0.00000
   1747       7.9064      0.00000
   1748       7.9154      0.00000
   1749       7.9228      0.00000
   1750       7.9417      0.00000
   1751       7.9470      0.00000
   1752       7.9539      0.00000
   1753       7.9844      0.00000
   1754       8.0148      0.00000
   1755       8.0778      0.00000
   1756       8.1131      0.00000
   1757       8.1368      0.00000
   1758       8.1443      0.00000
   1759       8.1582      0.00000
   1760       8.1635      0.00000
   1761       8.1790      0.00000
   1762       8.1922      0.00000
   1763       8.2066      0.00000
   1764       8.2083      0.00000
   1765       8.2237      0.00000
   1766       8.2364      0.00000
   1767       8.2456      0.00000
   1768       8.2584      0.00000
   1769       8.2630      0.00000
   1770       8.2667      0.00000
   1771       8.2764      0.00000
   1772       8.2866      0.00000
   1773       8.2962      0.00000
   1774       8.3023      0.00000
   1775       8.3140      0.00000
   1776       8.3198      0.00000
   1777       8.3348      0.00000
   1778       8.3412      0.00000
   1779       8.3476      0.00000
   1780       8.3512      0.00000
   1781       8.3576      0.00000
   1782       8.3710      0.00000
   1783       8.3811      0.00000
   1784       8.3894      0.00000
   1785       8.3936      0.00000
   1786       8.4005      0.00000
   1787       8.4031      0.00000
   1788       8.4115      0.00000
   1789       8.4192      0.00000
   1790       8.4254      0.00000
   1791       8.4334      0.00000
   1792       8.4350      0.00000
   1793       8.4431      0.00000
   1794       8.4523      0.00000
   1795       8.4550      0.00000
   1796       8.4603      0.00000
   1797       8.4680      0.00000
   1798       8.4741      0.00000
   1799       8.4816      0.00000
   1800       8.4865      0.00000
   1801       8.4947      0.00000
   1802       8.4975      0.00000
   1803       8.5019      0.00000
   1804       8.5126      0.00000
   1805       8.5298      0.00000
   1806       8.5379      0.00000
   1807       8.5454      0.00000
   1808       8.5533      0.00000
   1809       8.5645      0.00000
   1810       8.5667      0.00000
   1811       8.5712      0.00000
   1812       8.5808      0.00000
   1813       8.5982      0.00000
   1814       8.6050      0.00000
   1815       8.6131      0.00000
   1816       8.6228      0.00000
   1817       8.6355      0.00000
   1818       8.6459      0.00000
   1819       8.6576      0.00000
   1820       8.6652      0.00000
   1821       8.6736      0.00000
   1822       8.6880      0.00000
   1823       8.6896      0.00000
   1824       8.7047      0.00000
   1825       8.7160      0.00000
   1826       8.7235      0.00000
   1827       8.7288      0.00000
   1828       8.7402      0.00000
   1829       8.7507      0.00000
   1830       8.7649      0.00000
   1831       8.7706      0.00000
   1832       8.7773      0.00000
   1833       8.7921      0.00000
   1834       8.7977      0.00000
   1835       8.8156      0.00000
   1836       8.8307      0.00000
   1837       8.8408      0.00000
   1838       8.8518      0.00000
   1839       8.8557      0.00000
   1840       8.8679      0.00000
   1841       8.8763      0.00000
   1842       8.8849      0.00000
   1843       8.8944      0.00000
   1844       8.9008      0.00000
   1845       8.9093      0.00000
   1846       8.9152      0.00000
   1847       8.9264      0.00000
   1848       8.9422      0.00000
   1849       8.9487      0.00000
   1850       8.9636      0.00000
   1851       8.9655      0.00000
   1852       8.9749      0.00000
   1853       8.9855      0.00000
   1854       9.0034      0.00000
   1855       9.0093      0.00000
   1856       9.0220      0.00000
   1857       9.0313      0.00000
   1858       9.0364      0.00000
   1859       9.0413      0.00000
   1860       9.0550      0.00000
   1861       9.0660      0.00000
   1862       9.0766      0.00000
   1863       9.0827      0.00000
   1864       9.0917      0.00000
   1865       9.0992      0.00000
   1866       9.1095      0.00000
   1867       9.1162      0.00000
   1868       9.1292      0.00000
   1869       9.1303      0.00000
   1870       9.1406      0.00000
   1871       9.1490      0.00000
   1872       9.1586      0.00000
   1873       9.1702      0.00000
   1874       9.1721      0.00000
   1875       9.1801      0.00000
   1876       9.1916      0.00000
   1877       9.2082      0.00000
   1878       9.2144      0.00000
   1879       9.2240      0.00000
   1880       9.2409      0.00000
   1881       9.2471      0.00000
   1882       9.2607      0.00000
   1883       9.2686      0.00000
   1884       9.2834      0.00000
   1885       9.2920      0.00000
   1886       9.3122      0.00000
   1887       9.3198      0.00000
   1888       9.3330      0.00000
   1889       9.3471      0.00000
   1890       9.3650      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.773   0.013   0.011   6.330  -0.005  -0.004   0.001  -0.002
  0.013 -49.773   0.012  -0.005   6.330  -0.005  -0.007   0.018
  0.011   0.012 -49.774  -0.004  -0.005   6.330  -0.007   0.017
  6.330  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.330  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.330   0.001   0.001   4.601   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.556
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.768   0.013   0.010   6.328  -0.005  -0.004   0.001  -0.002
  0.013 -49.767   0.011  -0.005   6.328  -0.005  -0.008   0.020
  0.010   0.011 -49.768  -0.004  -0.005   6.328  -0.007   0.018
  6.328  -0.005  -0.004   4.604   0.001   0.001  -0.000   0.000
 -0.005   6.328  -0.005   0.001   4.604   0.001   0.000  -0.000
 -0.004  -0.005   6.328   0.001   0.001   4.604   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.952  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.061   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.010   0.009   0.802   0.012   0.010   0.014   0.003   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.003   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.028
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.280
    2        0.138   6.089   0.056   6.283
    3        0.137   6.088   0.055   6.280
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.057   6.284
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.057   6.284
    9        2.032   5.860   0.258   8.150
   10        2.032   5.861   0.260   8.153
   11        2.032   5.861   0.258   8.151
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.033   5.862   0.269   8.164
   19        2.033   5.863   0.271   8.167
   20        2.033   5.862   0.269   8.164
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.264   8.158
   26        2.033   5.861   0.266   8.160
   27        2.033   5.861   0.264   8.158
   28        2.033   5.861   0.266   8.160
   29        2.033   5.863   0.269   8.165
   30        2.033   5.862   0.267   8.162
   31        2.033   5.863   0.269   8.165
   32        2.033   5.862   0.267   8.162
   33        2.034   5.867   0.277   8.178
   34        2.035   5.866   0.278   8.180
   35        2.034   5.867   0.277   8.178
   36        2.035   5.866   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.035   5.867   0.280   8.182
   39        2.036   5.867   0.280   8.182
   40        2.036   5.867   0.280   8.182
   41        2.038   5.868   0.296   8.202
   42        2.037   5.868   0.296   8.202
   43        2.038   5.868   0.297   8.202
   44        2.037   5.868   0.296   8.202
   45        2.037   5.869   0.299   8.206
   46        2.037   5.868   0.295   8.200
   47        2.037   5.869   0.299   8.205
   48        2.037   5.868   0.294   8.199
   49        2.037   5.868   0.290   8.195
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.290   8.195
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.037   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.037   5.868   0.289   8.193
   57        2.036   5.867   0.287   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.287   8.191
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.292   8.198
   62        2.036   5.867   0.288   8.191
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.288   8.191
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.798  12.527
   67        0.328   6.403   5.796  12.527
   68        0.328   6.402   5.798  12.528
   69        0.328   6.402   5.796  12.527
   70        0.323   6.393   5.815  12.531
   71        0.328   6.402   5.796  12.527
   72        0.323   6.393   5.815  12.531
   73        0.328   6.403   5.794  12.526
   74        0.323   6.394   5.810  12.527
   75        0.328   6.403   5.794  12.526
   76        0.324   6.395   5.810  12.528
   77        0.328   6.404   5.795  12.527
   78        0.329   6.404   5.795  12.528
   79        0.329   6.404   5.795  12.527
   80        0.329   6.404   5.795  12.528
   81        0.326   6.399   5.816  12.540
   82        0.330   6.406   5.800  12.537
   83        0.326   6.399   5.816  12.541
   84        0.330   6.406   5.800  12.537
   85        0.330   6.406   5.800  12.537
   86        0.330   6.406   5.799  12.535
   87        0.330   6.406   5.800  12.537
   88        0.330   6.406   5.799  12.535
   89        0.319   6.387   5.813  12.519
   90        0.327   6.401   5.793  12.520
   91        0.319   6.387   5.813  12.519
   92        0.327   6.401   5.793  12.520
   93        0.326   6.400   5.792  12.518
   94        0.326   6.400   5.791  12.517
   95        0.326   6.400   5.792  12.518
   96        0.326   6.400   5.791  12.517
   97        0.325   6.395   5.793  12.513
   98        0.324   6.395   5.795  12.514
   99        0.325   6.395   5.793  12.513
  100        0.324   6.394   5.795  12.513
  101        0.324   6.393   5.796  12.513
  102        0.324   6.394   5.796  12.513
  103        0.324   6.393   5.796  12.513
  104        0.324   6.394   5.796  12.514
  105        0.328   6.403   5.802  12.533
  106        0.328   6.403   5.796  12.527
  107        0.328   6.403   5.801  12.532
  108        0.328   6.403   5.796  12.527
  109        0.328   6.404   5.803  12.535
  110        0.328   6.403   5.796  12.527
  111        0.328   6.404   5.803  12.535
  112        0.328   6.403   5.796  12.527
  113        0.322   6.390   5.787  12.499
  114        0.320   6.386   5.796  12.501
  115        0.322   6.390   5.787  12.499
  116        0.320   6.386   5.796  12.502
  117        0.323   6.390   5.787  12.500
  118        0.320   6.385   5.794  12.499
  119        0.323   6.390   5.787  12.500
  120        0.319   6.384   5.794  12.498
  121        0.323   6.390   5.789  12.501
  122        0.322   6.390   5.787  12.500
  123        0.323   6.390   5.789  12.502
  124        0.323   6.390   5.787  12.500
  125        0.317   6.380   5.803  12.499
  126        0.323   6.391   5.790  12.504
  127        0.317   6.380   5.802  12.499
  128        0.323   6.391   5.790  12.503
  129        0.353   0.446   0.000   0.799
  130        0.353   0.446   0.000   0.799
  131        0.353   0.446   0.000   0.799
  132        0.353   0.446   0.000   0.799
  133        0.353   0.446   0.000   0.800
  134        0.353   0.445   0.000   0.798
  135        0.353   0.446   0.000   0.800
  136        0.353   0.445   0.000   0.798
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.789
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.789
  141        0.350   0.438   0.000   0.789
  142        0.351   0.439   0.000   0.789
  143        0.350   0.438   0.000   0.789
  144        0.351   0.439   0.000   0.789
  145        0.353   0.445   0.000   0.797
  146        0.353   0.445   0.000   0.797
  147        0.353   0.445   0.000   0.798
  148        0.352   0.445   0.000   0.797
  149        0.353   0.445   0.000   0.798
  150        0.352   0.445   0.000   0.797
  151        0.353   0.446   0.000   0.799
  152        0.353   0.446   0.000   0.799
  153        0.353   0.446   0.000   0.799
  154        0.353   0.446   0.000   0.799
  155        0.354   0.447   0.000   0.801
  156        0.353   0.446   0.000   0.799
  157        0.354   0.447   0.000   0.801
  158        0.353   0.446   0.000   0.799
  159        1.548   3.414   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.414   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.420   0.000   4.968
  165        1.548   3.417   0.000   4.964
  166        1.548   3.420   0.000   4.968
  167        1.553   3.429   0.000   4.982
  168        1.553   3.428   0.000   4.981
  169        1.553   3.429   0.000   4.982
  170        1.553   3.428   0.000   4.981
  171        1.553   3.430   0.000   4.983
  172        1.553   3.428   0.000   4.981
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.017
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.017
  179        1.564   3.452   0.000   5.016
  180        1.563   3.454   0.000   5.017
  181        1.564   3.452   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.519   0.000   5.076
  184        1.558   3.520   0.000   5.078
  185        1.558   3.519   0.000   5.077
  186        1.558   3.520   0.000   5.078
  187        1.558   3.522   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.522   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.446   0.000   5.008
  193        1.562   3.448   0.000   5.010
  194        1.562   3.447   0.000   5.009
  195        1.562   3.448   0.000   5.010
  196        1.562   3.447   0.000   5.009
  197        1.562   3.448   0.000   5.010
  198        1.562   3.447   0.000   5.009
  199        1.557   3.516   0.000   5.072
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.072
  202        1.557   3.515   0.000   5.072
  203        1.557   3.515   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.515   0.000   5.072
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.078
  208        1.558   3.521   0.000   5.080
  209        1.559   3.519   0.000   5.078
  210        1.558   3.522   0.000   5.080
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.080
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.080
  215        1.570   3.470   0.000   5.040
  216        1.558   3.519   0.000   5.076
  217        1.570   3.471   0.000   5.041
  218        1.558   3.519   0.000   5.076
  219        1.558   3.520   0.000   5.078
  220        1.558   3.519   0.000   5.077
  221        1.558   3.520   0.000   5.078
  222        1.558   3.519   0.000   5.077
  223        1.556   3.514   0.000   5.070
  224        1.556   3.512   0.000   5.068
  225        1.556   3.514   0.000   5.070
  226        1.556   3.512   0.000   5.068
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.510   0.000   5.066
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.074
  232        1.557   3.516   0.000   5.073
  233        1.557   3.518   0.000   5.074
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.015
  240        1.564   3.452   0.000   5.016
  241        1.564   3.452   0.000   5.015
  242        1.564   3.452   0.000   5.016
  243        1.563   3.452   0.000   5.015
  244        1.564   3.454   0.000   5.017
  245        1.563   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.017
  247        1.558   3.524   0.000   5.082
  248        1.558   3.522   0.000   5.080
  249        1.558   3.524   0.000   5.082
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.521   0.000   5.079
  253        1.558   3.523   0.000   5.081
  254        1.558   3.521   0.000   5.080
  255        1.562   3.450   0.000   5.013
  256        1.562   3.449   0.000   5.011
  257        1.562   3.451   0.000   5.013
  258        1.562   3.449   0.000   5.011
  259        1.562   3.452   0.000   5.014
  260        1.562   3.450   0.000   5.012
  261        1.562   3.452   0.000   5.014
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.074
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.078
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.010
  280        1.558   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.558   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.456   0.000   5.013
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.013
  287        1.562   3.441   0.000   5.003
  288        1.562   3.441   0.000   5.003
  289        1.562   3.441   0.000   5.003
  290        1.562   3.441   0.000   5.003
  291        1.562   3.438   0.000   5.000
  292        1.562   3.441   0.000   5.004
  293        1.562   3.438   0.000   5.000
  294        1.562   3.441   0.000   5.004
  295        1.558   3.512   0.000   5.069
  296        1.558   3.513   0.000   5.070
  297        1.558   3.512   0.000   5.069
  298        1.558   3.513   0.000   5.070
  299        1.558   3.513   0.000   5.070
  300        1.558   3.513   0.000   5.070
  301        1.558   3.513   0.000   5.070
  302        1.558   3.513   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.519   0.000   5.076
  306        1.557   3.520   0.000   5.078
  307        1.557   3.525   0.000   5.082
  308        1.557   3.521   0.000   5.078
  309        1.557   3.525   0.000   5.082
  310        1.557   3.521   0.000   5.078
  311        1.557   3.450   0.000   5.007
  312        1.557   3.452   0.000   5.009
  313        1.557   3.450   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.451   0.000   5.008
  317        1.557   3.452   0.000   5.009
  318        1.557   3.451   0.000   5.007
  319        1.563   3.447   0.000   5.010
  320        1.563   3.442   0.000   5.005
  321        1.563   3.448   0.000   5.010
  322        1.563   3.443   0.000   5.005
  323        1.563   3.443   0.000   5.006
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.006
  326        1.563   3.443   0.000   5.006
  327        1.558   3.512   0.000   5.070
  328        1.558   3.512   0.000   5.070
  329        1.558   3.512   0.000   5.070
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.046
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.510   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.510   0.000   5.062
  348        1.552   3.510   0.000   5.063
  349        1.552   3.510   0.000   5.062
  350        1.552   3.510   0.000   5.063
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.065
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.070
  360        1.558   3.512   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.512   0.000   5.069
  363        1.570   3.467   0.000   5.037
  364        1.558   3.512   0.000   5.069
  365        1.570   3.468   0.000   5.038
  366        1.558   3.512   0.000   5.069
  367        2.260   6.286   1.996  10.543
  368        2.260   6.286   1.996  10.543
--------------------------------------------------
tot        475.0921537.656 391.0392403.786
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.022
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.022
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.776   3.870
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.776   3.870
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.789   3.883
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.834   3.929
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.834   3.929
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.783   3.876
   82        0.017   0.077   3.826   3.920
   83        0.018   0.075   3.783   3.877
   84        0.017   0.077   3.826   3.920
   85        0.017   0.077   3.826   3.920
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.920
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.775   3.865
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.865
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.836   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.829   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.829   3.925
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.850   3.954
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.936
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.817   3.918
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.346   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.346   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.341
  193        0.013   0.329   0.000   0.342
  194        0.013   0.329   0.000   0.341
  195        0.013   0.329   0.000   0.342
  196        0.013   0.329   0.000   0.342
  197        0.013   0.329   0.000   0.342
  198        0.013   0.329   0.000   0.342
  199        0.008   0.178   0.000   0.186
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.192   0.000   0.199
  208        0.008   0.182   0.000   0.190
  209        0.007   0.192   0.000   0.199
  210        0.008   0.182   0.000   0.189
  211        0.008   0.183   0.000   0.191
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.191
  214        0.008   0.183   0.000   0.191
  215        0.007   0.108   0.000   0.115
  216        0.008   0.178   0.000   0.185
  217        0.007   0.108   0.000   0.115
  218        0.008   0.178   0.000   0.185
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.176   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.170   0.000   0.177
  228        0.007   0.165   0.000   0.172
  229        0.007   0.170   0.000   0.177
  230        0.007   0.165   0.000   0.172
  231        0.007   0.173   0.000   0.180
  232        0.007   0.174   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.174   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.175   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.175   0.000   0.182
  239        0.014   0.342   0.000   0.355
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.355
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.342   0.000   0.356
  245        0.013   0.336   0.000   0.350
  246        0.014   0.342   0.000   0.356
  247        0.008   0.176   0.000   0.184
  248        0.008   0.181   0.000   0.189
  249        0.008   0.176   0.000   0.184
  250        0.008   0.181   0.000   0.189
  251        0.008   0.180   0.000   0.188
  252        0.008   0.183   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.183   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.330   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.184
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.184
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.180
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.181
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.175   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.321   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.321   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.318   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.318   0.000   0.331
  287        0.013   0.337   0.000   0.350
  288        0.013   0.337   0.000   0.350
  289        0.013   0.337   0.000   0.350
  290        0.013   0.337   0.000   0.350
  291        0.012   0.327   0.000   0.339
  292        0.013   0.336   0.000   0.349
  293        0.012   0.327   0.000   0.339
  294        0.013   0.336   0.000   0.349
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.183
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.183
  307        0.007   0.169   0.000   0.177
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.177
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.329
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.329
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.353
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.353
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.354
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.354
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.184
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.008   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.113
  336        0.007   0.172   0.000   0.180
  337        0.006   0.107   0.000   0.114
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.184
  356        0.007   0.177   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.177   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.007   0.183   0.000   0.191
  361        0.007   0.180   0.000   0.188
  362        0.007   0.183   0.000   0.191
  363        0.007   0.115   0.000   0.121
  364        0.008   0.181   0.000   0.189
  365        0.007   0.114   0.000   0.121
  366        0.008   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.872 246.086 298.345
 
    FORLOC:  cpu time    0.5059: real time    0.5063
    FORNL :  cpu time  919.5612: real time  919.2479
    STRESS:  cpu time  866.0103: real time  865.7287
    FORCOR:  cpu time    1.4598: real time    1.4664
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9068.37772  9068.37772  9068.37772
  Ewald  -56762.31469-56991.44037-56996.88879  -572.43197  -788.57236  -737.11703
  Hartree 41238.35507 41099.42244 40886.96811  -331.25652  -586.48044  -513.23602
  E(xc)  -15306.63413-15307.62641-15305.88449    -0.83584    -0.82579    -0.90876
  Local  -26578.70380-26204.29122-25989.22100   896.14488  1373.73444  1247.68507
  n-local -8762.01453 -8766.37824 -8762.03239     0.00409     2.84362     0.42317
  augment 12432.19810 12425.88060 12432.01691     0.75589    -1.40804    -1.81769
  Kinetic 44670.84575 44676.09367 44666.79605     7.86737     0.76481     5.00592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10948     0.03819     0.13211     0.24790     0.05626     0.03466
  in kB       0.03008     0.01049     0.03630     0.06812     0.01546     0.00952
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5830.33
      direct lattice vectors                 reciprocal lattice vectors
    18.011195340 -0.063575138 -0.102521302     0.055523540  0.000199809  0.000318127
    -0.063894974 17.945483031 -0.119416644     0.000198812  0.055727501  0.000370277
    -0.102931263 -0.119497533 18.039891483     0.000316858  0.000370029  0.055436965

  length of vectors
    18.011599318 17.945994096 18.040580900     0.055524810  0.055729086  0.055439105


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.572E+02 0.113E+03   -.152E+03 -.574E+02 -.111E+03   -.161E+01 0.143E+00 -.172E+01
   0.158E+03 0.544E+02 0.961E+02   -.156E+03 -.547E+02 -.944E+02   -.180E+01 0.258E+00 -.169E+01
   0.154E+03 0.573E+02 0.113E+03   -.152E+03 -.574E+02 -.111E+03   -.162E+01 0.147E+00 -.171E+01
   0.158E+03 0.546E+02 0.960E+02   -.156E+03 -.549E+02 -.943E+02   -.180E+01 0.256E+00 -.169E+01
   0.141E+03 0.551E+02 0.127E+03   -.139E+03 -.555E+02 -.125E+03   -.173E+01 0.398E+00 -.181E+01
   0.139E+03 0.624E+02 0.729E+02   -.137E+03 -.624E+02 -.710E+02   -.201E+01 -.704E-02 -.195E+01
   0.141E+03 0.555E+02 0.127E+03   -.139E+03 -.559E+02 -.125E+03   -.173E+01 0.385E+00 -.180E+01
   0.138E+03 0.626E+02 0.729E+02   -.136E+03 -.626E+02 -.710E+02   -.200E+01 -.544E-02 -.194E+01
   -.814E+02 -.657E+02 0.154E+03   0.803E+02 0.642E+02 -.152E+03   0.114E+01 0.157E+01 -.222E+01
   -.798E+02 -.729E+02 0.895E+02   0.785E+02 0.712E+02 -.872E+02   0.131E+01 0.166E+01 -.233E+01
   -.812E+02 -.660E+02 0.155E+03   0.800E+02 0.644E+02 -.152E+03   0.114E+01 0.157E+01 -.222E+01
   -.796E+02 -.737E+02 0.894E+02   0.783E+02 0.720E+02 -.871E+02   0.131E+01 0.166E+01 -.233E+01
   -.941E+02 -.675E+02 0.137E+03   0.930E+02 0.658E+02 -.135E+03   0.114E+01 0.168E+01 -.227E+01
   -.936E+02 -.659E+02 0.118E+03   0.924E+02 0.643E+02 -.115E+03   0.122E+01 0.159E+01 -.221E+01
   -.944E+02 -.675E+02 0.137E+03   0.932E+02 0.659E+02 -.135E+03   0.114E+01 0.168E+01 -.227E+01
   -.939E+02 -.660E+02 0.118E+03   0.927E+02 0.644E+02 -.115E+03   0.122E+01 0.159E+01 -.221E+01
   -.105E+03 0.160E+03 -.942E+02   0.103E+03 -.158E+03 0.938E+02   0.210E+01 -.175E+01 0.334E+00
   -.128E+03 0.122E+03 -.689E+02   0.126E+03 -.120E+03 0.683E+02   0.214E+01 -.213E+01 0.565E+00
   -.106E+03 0.160E+03 -.939E+02   0.104E+03 -.159E+03 0.936E+02   0.211E+01 -.176E+01 0.330E+00
   -.128E+03 0.122E+03 -.689E+02   0.126E+03 -.120E+03 0.684E+02   0.214E+01 -.213E+01 0.565E+00
   -.140E+03 0.126E+03 -.798E+02   0.138E+03 -.124E+03 0.791E+02   0.204E+01 -.225E+01 0.690E+00
   -.135E+03 0.124E+03 -.746E+02   0.133E+03 -.122E+03 0.739E+02   0.213E+01 -.214E+01 0.664E+00
   -.140E+03 0.126E+03 -.799E+02   0.138E+03 -.124E+03 0.792E+02   0.204E+01 -.225E+01 0.688E+00
   -.135E+03 0.124E+03 -.746E+02   0.133E+03 -.122E+03 0.740E+02   0.213E+01 -.214E+01 0.663E+00
   0.166E+03 -.482E+02 -.137E+03   -.164E+03 0.468E+02 0.134E+03   -.131E+01 0.139E+01 0.216E+01
   0.159E+03 -.450E+02 -.130E+03   -.158E+03 0.438E+02 0.128E+03   -.160E+01 0.122E+01 0.208E+01
   0.166E+03 -.489E+02 -.137E+03   -.164E+03 0.475E+02 0.134E+03   -.131E+01 0.139E+01 0.216E+01
   0.159E+03 -.453E+02 -.130E+03   -.158E+03 0.441E+02 0.128E+03   -.160E+01 0.123E+01 0.208E+01
   0.120E+03 -.667E+02 -.156E+03   -.118E+03 0.658E+02 0.154E+03   -.144E+01 0.875E+00 0.193E+01
   0.149E+03 -.425E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.161E+01 0.124E+01 0.207E+01
   0.120E+03 -.668E+02 -.156E+03   -.118E+03 0.659E+02 0.155E+03   -.144E+01 0.875E+00 0.194E+01
   0.149E+03 -.426E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.161E+01 0.124E+01 0.206E+01
   0.113E+03 0.805E+02 0.109E+03   -.112E+03 -.796E+02 -.108E+03   -.107E+01 -.886E+00 -.793E+00
   0.681E+02 0.930E+02 0.817E+02   -.666E+02 -.918E+02 -.807E+02   -.150E+01 -.117E+01 -.959E+00
   0.113E+03 0.799E+02 0.109E+03   -.112E+03 -.790E+02 -.108E+03   -.108E+01 -.889E+00 -.788E+00
   0.682E+02 0.928E+02 0.816E+02   -.667E+02 -.917E+02 -.807E+02   -.150E+01 -.117E+01 -.958E+00
   0.386E+02 0.905E+02 0.944E+02   -.368E+02 -.893E+02 -.934E+02   -.172E+01 -.118E+01 -.100E+01
   0.519E+02 0.926E+02 0.840E+02   -.504E+02 -.914E+02 -.830E+02   -.150E+01 -.115E+01 -.986E+00
   0.383E+02 0.908E+02 0.943E+02   -.366E+02 -.896E+02 -.933E+02   -.172E+01 -.118E+01 -.100E+01
   0.517E+02 0.928E+02 0.839E+02   -.502E+02 -.917E+02 -.830E+02   -.150E+01 -.115E+01 -.986E+00
   -.609E+02 -.178E+03 0.128E+03   0.600E+02 0.177E+03 -.126E+03   0.854E+00 0.183E+01 -.188E+01
   -.732E+02 -.182E+03 0.115E+03   0.726E+02 0.181E+03 -.113E+03   0.617E+00 0.182E+01 -.178E+01
   -.605E+02 -.179E+03 0.128E+03   0.597E+02 0.177E+03 -.126E+03   0.853E+00 0.184E+01 -.188E+01
   -.731E+02 -.183E+03 0.115E+03   0.725E+02 0.181E+03 -.113E+03   0.617E+00 0.182E+01 -.178E+01
   -.148E+03 -.164E+03 0.145E+03   0.148E+03 0.163E+03 -.143E+03   0.268E+00 0.159E+01 -.168E+01
   -.914E+02 -.184E+03 0.115E+03   0.908E+02 0.182E+03 -.114E+03   0.626E+00 0.186E+01 -.180E+01
   -.148E+03 -.164E+03 0.145E+03   0.148E+03 0.162E+03 -.143E+03   0.267E+00 0.159E+01 -.169E+01
   -.915E+02 -.184E+03 0.115E+03   0.909E+02 0.182E+03 -.114E+03   0.628E+00 0.186E+01 -.179E+01
   -.847E+02 0.137E+03 -.616E+02   0.832E+02 -.135E+03 0.611E+02   0.148E+01 -.224E+01 0.483E+00
   -.914E+02 0.138E+03 -.964E+02   0.900E+02 -.136E+03 0.960E+02   0.144E+01 -.226E+01 0.441E+00
   -.846E+02 0.137E+03 -.616E+02   0.831E+02 -.134E+03 0.611E+02   0.148E+01 -.224E+01 0.484E+00
   -.912E+02 0.138E+03 -.966E+02   0.898E+02 -.135E+03 0.962E+02   0.144E+01 -.226E+01 0.438E+00
   -.131E+03 0.136E+03 -.528E+02   0.129E+03 -.134E+03 0.523E+02   0.135E+01 -.239E+01 0.513E+00
   -.119E+03 0.138E+03 -.106E+03   0.117E+03 -.135E+03 0.105E+03   0.128E+01 -.212E+01 0.541E+00
   -.131E+03 0.137E+03 -.526E+02   0.129E+03 -.135E+03 0.521E+02   0.135E+01 -.240E+01 0.508E+00
   -.119E+03 0.138E+03 -.106E+03   0.117E+03 -.136E+03 0.105E+03   0.127E+01 -.212E+01 0.545E+00
   0.793E+02 -.125E+03 -.114E+03   -.781E+02 0.125E+03 0.112E+03   -.117E+01 0.771E+00 0.221E+01
   0.640E+02 -.125E+03 -.166E+03   -.629E+02 0.125E+03 0.164E+03   -.114E+01 0.490E+00 0.226E+01
   0.791E+02 -.125E+03 -.113E+03   -.780E+02 0.124E+03 0.111E+03   -.117E+01 0.770E+00 0.220E+01
   0.639E+02 -.125E+03 -.167E+03   -.628E+02 0.125E+03 0.164E+03   -.115E+01 0.493E+00 0.226E+01
   0.340E+02 -.127E+03 -.128E+03   -.327E+02 0.126E+03 0.125E+03   -.132E+01 0.668E+00 0.214E+01
   0.410E+02 -.130E+03 -.157E+03   -.397E+02 0.130E+03 0.155E+03   -.132E+01 0.735E+00 0.212E+01
   0.342E+02 -.126E+03 -.128E+03   -.328E+02 0.126E+03 0.125E+03   -.132E+01 0.671E+00 0.215E+01
   0.412E+02 -.130E+03 -.157E+03   -.399E+02 0.129E+03 0.155E+03   -.132E+01 0.737E+00 0.213E+01
   0.134E+03 -.877E+02 0.172E+01   -.133E+03 0.884E+02 -.292E+01   -.893E+00 -.695E+00 0.121E+01
   0.153E+03 -.862E+02 -.242E+02   -.152E+03 0.869E+02 0.229E+02   -.100E+01 -.660E+00 0.127E+01
   0.134E+03 -.879E+02 0.182E+01   -.134E+03 0.885E+02 -.302E+01   -.894E+00 -.692E+00 0.120E+01
   0.154E+03 -.866E+02 -.241E+02   -.153E+03 0.873E+02 0.229E+02   -.101E+01 -.664E+00 0.126E+01
   0.112E+03 -.892E+02 0.131E+02   -.111E+03 0.899E+02 -.144E+02   -.109E+01 -.726E+00 0.126E+01
   0.289E+02 -.998E+02 -.105E+03   -.263E+02 0.994E+02 0.105E+03   -.258E+01 0.451E+00 -.192E+00
   0.112E+03 -.887E+02 0.131E+02   -.111E+03 0.894E+02 -.144E+02   -.110E+01 -.721E+00 0.126E+01
   0.285E+02 -.993E+02 -.105E+03   -.259E+02 0.989E+02 0.105E+03   -.259E+01 0.459E+00 -.194E+00
   -.807E+02 -.876E+02 0.928E+01   0.809E+02 0.886E+02 -.100E+02   -.218E+00 -.108E+01 0.741E+00
   -.655E+01 -.810E+02 -.106E+03   0.528E+01 0.830E+02 0.108E+03   0.125E+01 -.201E+01 -.117E+01
   -.809E+02 -.873E+02 0.925E+01   0.811E+02 0.884E+02 -.100E+02   -.211E+00 -.108E+01 0.749E+00
   -.687E+01 -.813E+02 -.107E+03   0.562E+01 0.833E+02 0.108E+03   0.124E+01 -.201E+01 -.115E+01
   -.100E+03 -.886E+02 -.416E+01   0.101E+03 0.897E+02 0.343E+01   -.332E+00 -.115E+01 0.733E+00
   -.115E+03 -.871E+02 -.292E+02   0.116E+03 0.883E+02 0.285E+02   -.303E+00 -.120E+01 0.706E+00
   -.100E+03 -.884E+02 -.403E+01   0.101E+03 0.896E+02 0.330E+01   -.326E+00 -.114E+01 0.730E+00
   -.115E+03 -.870E+02 -.292E+02   0.116E+03 0.881E+02 0.285E+02   -.301E+00 -.118E+01 0.702E+00
   0.761E+02 -.229E+02 0.978E+02   -.780E+02 0.224E+02 -.995E+02   0.190E+01 0.522E+00 0.168E+01
   0.800E+02 -.821E+02 -.258E+02   -.812E+02 0.829E+02 0.259E+02   0.120E+01 -.834E+00 -.116E+00
   0.754E+02 -.219E+02 0.980E+02   -.773E+02 0.214E+02 -.997E+02   0.191E+01 0.507E+00 0.167E+01
   0.795E+02 -.817E+02 -.260E+02   -.807E+02 0.826E+02 0.261E+02   0.120E+01 -.830E+00 -.118E+00
   0.858E+02 -.822E+02 0.127E+02   -.870E+02 0.831E+02 -.126E+02   0.124E+01 -.881E+00 -.101E+00
   0.845E+02 -.822E+02 -.829E+01   -.858E+02 0.831E+02 0.845E+01   0.129E+01 -.942E+00 -.145E+00
   0.862E+02 -.821E+02 0.130E+02   -.875E+02 0.830E+02 -.129E+02   0.124E+01 -.881E+00 -.102E+00
   0.849E+02 -.820E+02 -.835E+01   -.862E+02 0.829E+02 0.850E+01   0.129E+01 -.944E+00 -.146E+00
   0.958E+02 0.541E+02 0.981E+02   -.956E+02 -.524E+02 -.987E+02   -.253E+00 -.174E+01 0.670E+00
   0.815E+02 0.109E+03 -.345E+02   -.825E+02 -.109E+03 0.352E+02   0.101E+01 -.196E+00 -.686E+00
   0.959E+02 0.540E+02 0.982E+02   -.957E+02 -.522E+02 -.988E+02   -.262E+00 -.175E+01 0.671E+00
   0.814E+02 0.109E+03 -.347E+02   -.825E+02 -.108E+03 0.353E+02   0.101E+01 -.197E+00 -.683E+00
   0.868E+02 0.108E+03 0.269E+01   -.877E+02 -.108E+03 -.219E+01   0.989E+00 -.615E-01 -.505E+00
   0.868E+02 0.110E+03 -.181E+02   -.878E+02 -.110E+03 0.188E+02   0.962E+00 -.608E-01 -.624E+00
   0.868E+02 0.108E+03 0.280E+01   -.877E+02 -.108E+03 -.230E+01   0.984E+00 -.658E-01 -.510E+00
   0.867E+02 0.109E+03 -.181E+02   -.877E+02 -.109E+03 0.187E+02   0.961E+00 -.633E-01 -.627E+00
   -.649E+02 0.911E+02 0.382E+02   0.657E+02 -.923E+02 -.375E+02   -.794E+00 0.128E+01 -.641E+00
   -.660E+02 0.945E+02 -.818E+01   0.668E+02 -.957E+02 0.924E+01   -.788E+00 0.118E+01 -.105E+01
   -.647E+02 0.906E+02 0.379E+02   0.655E+02 -.919E+02 -.373E+02   -.792E+00 0.128E+01 -.648E+00
   -.659E+02 0.937E+02 -.780E+01   0.667E+02 -.948E+02 0.886E+01   -.785E+00 0.118E+01 -.106E+01
   -.108E+03 0.898E+02 0.370E+02   0.109E+03 -.910E+02 -.363E+02   -.109E+01 0.123E+01 -.704E+00
   -.113E+03 0.891E+02 -.113E+02   0.113E+03 -.904E+02 0.123E+02   -.975E+00 0.131E+01 -.102E+01
   -.108E+03 0.897E+02 0.370E+02   0.109E+03 -.909E+02 -.363E+02   -.109E+01 0.123E+01 -.709E+00
   -.113E+03 0.891E+02 -.114E+02   0.114E+03 -.904E+02 0.124E+02   -.970E+00 0.132E+01 -.103E+01
   -.513E+02 0.687E+02 0.155E+02   0.521E+02 -.695E+02 -.155E+02   -.840E+00 0.766E+00 -.562E-02
   -.901E+02 0.784E+02 0.120E+02   0.909E+02 -.794E+02 -.119E+02   -.818E+00 0.995E+00 -.320E-01
   -.509E+02 0.678E+02 0.153E+02   0.518E+02 -.686E+02 -.153E+02   -.845E+00 0.757E+00 -.749E-02
   -.899E+02 0.780E+02 0.122E+02   0.907E+02 -.790E+02 -.122E+02   -.817E+00 0.998E+00 -.304E-01
   -.154E+03 0.865E+02 0.187E+02   0.154E+03 -.872E+02 -.186E+02   -.862E+00 0.709E+00 -.725E-01
   -.117E+03 0.806E+02 0.141E+02   0.118E+03 -.815E+02 -.140E+02   -.909E+00 0.940E+00 -.693E-01
   -.154E+03 0.864E+02 0.187E+02   0.155E+03 -.871E+02 -.187E+02   -.857E+00 0.714E+00 -.645E-01
   -.117E+03 0.805E+02 0.140E+02   0.118E+03 -.815E+02 -.140E+02   -.907E+00 0.934E+00 -.639E-01
   -.211E+02 -.131E+02 0.876E+01   0.211E+02 0.140E+02 -.942E+01   -.833E-01 -.983E+00 0.658E+00
   0.658E+01 -.134E+02 -.313E+02   -.685E+01 0.141E+02 0.306E+02   0.255E+00 -.688E+00 0.651E+00
   -.213E+02 -.129E+02 0.881E+01   0.213E+02 0.138E+02 -.947E+01   -.821E-01 -.983E+00 0.662E+00
   0.670E+01 -.130E+02 -.315E+02   -.697E+01 0.136E+02 0.309E+02   0.254E+00 -.686E+00 0.658E+00
   -.529E+02 -.133E+02 0.558E+01   0.530E+02 0.143E+02 -.617E+01   -.153E+00 -.964E+00 0.580E+00
   -.778E+02 -.753E+01 -.304E+02   0.783E+02 0.818E+01 0.300E+02   -.525E+00 -.657E+00 0.388E+00
   -.528E+02 -.130E+02 0.570E+01   0.529E+02 0.140E+02 -.629E+01   -.152E+00 -.963E+00 0.578E+00
   -.775E+02 -.723E+01 -.304E+02   0.780E+02 0.788E+01 0.301E+02   -.529E+00 -.659E+00 0.385E+00
   0.660E+02 0.267E+02 0.914E+01   -.650E+02 -.273E+02 -.893E+01   -.979E+00 0.574E+00 -.228E+00
   0.497E+02 0.266E+02 -.201E+02   -.488E+02 -.272E+02 0.203E+02   -.937E+00 0.557E+00 -.201E+00
   0.661E+02 0.274E+02 0.916E+01   -.651E+02 -.279E+02 -.896E+01   -.973E+00 0.574E+00 -.223E+00
   0.500E+02 0.272E+02 -.203E+02   -.491E+02 -.277E+02 0.205E+02   -.938E+00 0.556E+00 -.197E+00
   -.118E+01 0.262E+02 0.301E+02   0.287E+01 -.268E+02 -.300E+02   -.169E+01 0.589E+00 -.119E+00
   0.316E+02 0.249E+02 -.289E+02   -.304E+02 -.254E+02 0.291E+02   -.121E+01 0.583E+00 -.153E+00
   -.138E+01 0.265E+02 0.302E+02   0.307E+01 -.271E+02 -.301E+02   -.169E+01 0.584E+00 -.123E+00
   0.316E+02 0.249E+02 -.289E+02   -.304E+02 -.255E+02 0.291E+02   -.122E+01 0.587E+00 -.155E+00
   0.586E+01 0.809E+01 0.782E+01   -.593E+01 -.814E+01 -.755E+01   0.739E-01 0.525E-01 -.312E+00
   -.207E+01 0.902E+01 -.552E+01   0.211E+01 -.904E+01 0.583E+01   -.532E-01 0.872E-02 -.355E+00
   0.607E+01 0.788E+01 0.776E+01   -.613E+01 -.794E+01 -.749E+01   0.608E-01 0.575E-01 -.314E+00
   -.200E+01 0.886E+01 -.549E+01   0.204E+01 -.888E+01 0.580E+01   -.537E-01 0.113E-01 -.353E+00
   -.777E+01 0.822E+01 0.270E+01   0.784E+01 -.822E+01 -.237E+01   -.742E-01 -.227E-02 -.367E+00
   -.498E+01 0.869E+01 -.269E+01   0.514E+01 -.869E+01 0.305E+01   -.179E+00 -.852E-02 -.413E+00
   -.791E+01 0.819E+01 0.270E+01   0.797E+01 -.819E+01 -.237E+01   -.695E-01 -.280E-02 -.370E+00
   -.505E+01 0.867E+01 -.271E+01   0.521E+01 -.867E+01 0.307E+01   -.175E+00 -.126E-01 -.413E+00
   0.478E+01 -.734E+01 0.755E+01   -.526E+01 0.749E+01 -.689E+01   0.540E+00 -.161E+00 -.747E+00
   0.496E+01 -.697E+01 0.423E+00   -.544E+01 0.713E+01 0.209E+00   0.536E+00 -.180E+00 -.713E+00
   0.483E+01 -.730E+01 0.760E+01   -.531E+01 0.745E+01 -.694E+01   0.537E+00 -.161E+00 -.753E+00
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   0.289E+02 -.348E+02 0.389E+01   -.289E+02 0.348E+02 -.382E+01   0.442E-01 -.266E-01 -.873E-01
 -----------------------------------------------------------------------------------------------
   0.468E+02 0.347E+02 0.341E+02   -.415E-11 0.144E-11 -.464E-11   -.469E+02 -.348E+02 -.342E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34377      1.41089      1.36301         0.002988     -0.000265      0.002417
      1.28239      1.34431     10.38494         0.000019     -0.005281     -0.000615
      1.31221     10.38351      1.30348         0.004126      0.000157      0.002222
      1.25076     10.31711     10.32512        -0.002686     -0.005351     -0.001124
     10.35401      1.36837      1.29067         0.001789     -0.000666      0.003867
     10.29293      1.31788     10.34297         0.006224      0.000635     -0.003089
     10.32193     10.34139      1.23093         0.001702     -0.000477      0.002482
     10.26038     10.29071     10.28310         0.005745     -0.001398     -0.003474
      7.64988      7.68975      1.26299        -0.010186      0.007905     -0.006933
      7.60623      7.61763     10.32694        -0.000742     -0.003565      0.004038
      7.61842     16.66268      1.20354        -0.007092      0.007274     -0.005662
      7.57475     16.58950     10.26724        -0.000896      0.002245      0.004724
     16.66108      7.64923      1.23415         0.001600      0.006081     -0.000798
     16.62648      7.58595     10.26106         0.003001      0.003241     -0.002377
     16.62855     16.62230      1.17452         0.002096      0.005675     -0.000561
     16.59406     16.55865     10.20136         0.004466      0.005429     -0.001780
      7.70042      1.20881      7.60078        -0.006827      0.015240      0.002483
      7.69336      1.24630     16.60208        -0.004419      0.005797     -0.000678
      7.66794     10.18189      7.54140        -0.004207      0.012163      0.001508
      7.66078     10.21934     16.54213        -0.003511      0.005646      0.000542
     16.74351      1.26612      7.53723         0.010034      0.002679     -0.005424
     16.69757      1.21440     16.55852         0.012224      0.002275      0.002900
     16.71244     10.23915      7.47731         0.007003      0.001494     -0.005474
     16.66616     10.18709     16.49869         0.011540      0.002696      0.003704
      1.37492      7.60693      7.74001         0.008535      0.001950     -0.002385
      1.31472      7.54816     16.75587         0.002498      0.002910      0.005230
      1.34291     16.57894      7.68054         0.007669      0.005977     -0.003116
      1.28253     16.52067     16.69630         0.002716      0.002722      0.004172
     10.41611      7.66751      7.70304        -0.011035     -0.018558      0.008524
     10.32409      7.51452     16.70199         0.001751     -0.001699     -0.000144
     10.38414     16.64076      7.64376        -0.009853     -0.021167      0.006417
     10.29216     16.48746     16.64189         0.002931     -0.001448      0.002288
      5.66263      5.84034      5.81705         0.014210     -0.002784     -0.003092
      5.71921      5.72407     14.83684        -0.006777      0.000531      0.008719
      5.63109     14.81198      5.75736         0.012826      0.003012     -0.005614
      5.68751     14.69668     14.77731        -0.007698      0.000845      0.008300
     14.78710      5.74651      5.76374        -0.002000      0.000622     -0.000823
     14.73154      5.69123     14.78709        -0.000662     -0.001875     -0.001377
     14.75519     14.72002      5.70376        -0.003184      0.000392     -0.001098
     14.69942     14.66453     14.72705        -0.000262     -0.002205      0.000050
      3.03439      3.15410      5.79209        -0.002343      0.005290     -0.001561
      2.98682      3.09262     14.81257        -0.002402      0.002383      0.000195
      3.00277     12.12691      5.73283        -0.005618      0.008018     -0.006369
      2.95508     12.06533     14.75306        -0.002712      0.004335      0.002113
     12.14457      3.07006      5.73502        -0.010209      0.007878     -0.011723
     12.00135      3.05894     14.76690         0.001552      0.002826      0.001123
     12.11201     12.04376      5.67477        -0.008030      0.009882     -0.002405
     11.96912     12.03245     14.70713         0.002148      0.002792      0.001728
      3.12824      5.71382      3.01466        -0.003263     -0.002212     -0.003606
      3.09275      5.64004     12.04885         0.000072     -0.004073     -0.000903
      3.09621     14.68597      2.95506        -0.002701     -0.001381     -0.004622
      3.06085     14.61210     11.98894        -0.000803      0.000284      0.002191
     12.16210      5.65537      2.97422         0.009993      0.001365     -0.003193
     12.10277      5.63550     12.02727         0.011774     -0.000505     -0.004183
     12.13026     14.62832      2.91483         0.007852      0.003469     -0.002411
     12.07086     14.60869     11.96756         0.009664     -0.001276     -0.005473
      5.82707      3.08039      3.19884        -0.007457      0.002709      0.003372
      5.78140      2.97470     12.26005         0.001437     -0.003722      0.001400
      5.79466     12.05324      3.13876        -0.007571      0.003324      0.002077
      5.74919     11.94780     12.20001         0.000837     -0.002527      0.007456
     14.85971      3.01420      3.13660         0.008192     -0.003214      0.009651
     14.79169      2.96943     12.17287         0.000060     -0.005668      0.009924
     14.82787     11.98784      3.07683         0.010228     -0.003221      0.008967
     14.76006     11.94270     12.11340        -0.001236     -0.005177      0.007490
      2.06814      4.33628     17.97634         0.000745     -0.000509      0.005437
      2.10413      4.39834      8.96654         0.017365      0.003967     -0.007808
      2.03619     13.30909     17.91658         0.000811     -0.002889      0.004818
      2.07253     13.37056      8.90669         0.011717      0.005603     -0.006864
     11.07406      4.29728     17.92995        -0.006272      0.010149      0.002629
     11.15956      4.35879      8.96192        -0.001730      0.029343     -0.000370
     11.04210     13.27111     17.87044        -0.004384      0.001414      0.002207
     11.12646     13.33260      8.90207         0.001526      0.019358     -0.002080
      6.75637      4.48931     -0.02451        -0.001408      0.004207     -0.006693
      6.66869      4.41044      9.04909        -0.019324      0.010266     -0.017710
      6.72482     13.46255     -0.08375        -0.001028      0.000488     -0.006696
      6.63635     13.38288      8.98958        -0.016210      0.010029     -0.020316
     15.75857      4.45015     -0.07890         0.005830      0.001727     -0.004250
     15.71947      4.38354      8.94849        -0.009330     -0.000348     -0.009731
     15.72704     13.42335     -0.13887         0.005723     -0.002744     -0.004334
     15.68758     13.35709      8.88838        -0.009026     -0.005126     -0.008543
      8.95943      2.15625      4.31604        -0.011361     -0.001861     -0.003297
      8.89608      2.12334     13.38753        -0.009158      0.002618      0.010140
      8.92674     11.12989      4.25666        -0.007157     -0.005464     -0.000434
      8.86353     11.09645     13.32748        -0.006554     -0.001143      0.012144
     17.95611      2.15279      4.31292         0.004766     -0.006358      0.001748
     17.90159      2.08134     13.33581        -0.001716      0.006750      0.011224
     17.92464     11.12524      4.25316         0.003123     -0.006413      0.000656
     17.86999     11.05402     13.27591        -0.003642      0.008212      0.011480
      8.94519      6.66432      4.38134        -0.018558     -0.007753      0.001280
      8.89847      6.56217     13.45382        -0.000914     -0.003512      0.004209
      8.91372     15.63695      4.32146        -0.019036     -0.006113      0.000284
      8.86661     15.53473     13.39403        -0.001734     -0.003647      0.003908
     17.95026      6.59115      4.37645         0.006889      0.011667     -0.009236
     17.90181      6.53784     13.39702         0.005510     -0.002458     -0.000792
     17.91821     15.56339      4.31667         0.006494      0.011389     -0.010257
     17.86974     15.51027     13.33702         0.007625     -0.001757      0.000681
      4.39837      8.91544      2.14955         0.004555      0.002631     -0.001041
      4.34646      8.83218     11.14191        -0.002110     -0.001257      0.009668
      4.36678     17.88757      2.08933         0.004509      0.005557      0.000890
      4.31485     17.80365     11.08220        -0.005471      0.005592      0.007809
     13.39514      8.86084      2.10153         0.012064      0.003019     -0.005251
     13.35685      8.82776     11.08865         0.011836     -0.002165      0.006286
     13.36285     17.83333      2.04220         0.013105      0.002538     -0.005823
     13.32500     17.80051     11.02875         0.012870     -0.001675      0.009129
      4.48075      8.93834      6.67089        -0.011707     -0.023241     -0.011560
      4.44195      8.86653     15.68266        -0.011101     -0.011616      0.010630
      4.51261     -0.03593      6.73021        -0.009893     -0.016649     -0.009654
      4.47410     -0.10653     15.74263        -0.012844     -0.010546      0.007784
     13.50696      8.87027      6.60945         0.006970     -0.008525     -0.000368
     13.44514      8.82687     15.63148        -0.004168     -0.004375      0.007780
     13.47429     17.84280      6.54967         0.011151     -0.005914      0.000430
     13.47683     -0.14612     15.69159        -0.002478     -0.003792      0.005135
      4.46610      2.19813      0.00795        -0.010139     -0.003117     -0.002642
      4.38364      2.14218      9.04125        -0.015292     -0.002267     -0.006931
      4.43418     11.17103     -0.05165        -0.010481     -0.003937     -0.002156
      4.35178     11.11558      8.98200        -0.016908     -0.006261     -0.008562
     13.46929      2.15106     -0.03903        -0.008003      0.005203     -0.012461
     13.41501      2.11048      8.97100        -0.009968     -0.004585      0.004553
     13.43749     11.12442     -0.09930        -0.006407      0.003010     -0.010645
     13.38288     11.08396      8.91118        -0.013946     -0.006760      0.000392
      2.17865     -0.03608      4.47276         0.005415      0.003757     -0.012824
      2.14134     -0.09927     13.48384        -0.003902      0.009836      0.002905
      2.14714      8.93696      4.41347         0.003799      0.002530     -0.014680
      2.10969      8.87371     13.42394        -0.006490      0.010525      0.004655
     11.10496     17.84462      4.29917         0.003753      0.001150     -0.008919
     11.14257     -0.12203     13.43566        -0.002294      0.007094      0.004191
     11.13734      8.87249      4.35890         0.007628      0.000381     -0.007563
     11.11048      8.85103     13.37608        -0.003755      0.007036      0.003550
      6.69653      8.93129      4.37837        -0.001852     -0.003153     -0.007043
      6.63526      8.83436     13.39796        -0.003492     -0.008199     -0.004053
      6.72867     -0.04186      4.43809        -0.000964     -0.004293     -0.010329
      6.60361     17.80682     13.33850        -0.005972     -0.006864     -0.005317
     15.70186      8.86607      4.32712        -0.001794     -0.005067      0.001198
     15.63833      8.81010     13.34475        -0.002250     -0.007117     -0.007088
     15.66997     17.83868      4.26766        -0.002806     -0.004907     -0.000598
     15.60639     17.78280     13.28508        -0.000899     -0.008573     -0.006750
      0.00393      4.45244      2.19285         0.000366      0.004729     -0.002560
     -0.04697      4.38734     11.22888         0.001450      0.002745     -0.001231
     -0.02793     13.42504      2.13304         0.000561      0.005784     -0.002835
     -0.07869     13.35999     11.16883        -0.000063      0.002497      0.001531
      9.01223      4.42220      2.14296        -0.000096      0.011414     -0.012084
      8.95630      4.35664     11.17781         0.002114      0.008737      0.013298
      8.98048     13.39514      2.08337        -0.000271      0.011403     -0.009241
      8.92392     13.32950     11.11782         0.004386      0.004921      0.012006
      8.85237      4.34636     15.69697        -0.006341     -0.007963     -0.000807
      8.82037     13.31913     15.63730        -0.004760     -0.007737     -0.002641
     17.90802      4.37377      6.62349        -0.010193     -0.001004     -0.009493
     17.85745      4.31440     15.63957        -0.008683     -0.003289     -0.005444
     17.87628     13.34636      6.56379        -0.012257     -0.001293     -0.010071
     17.82547     13.28708     15.57957        -0.008041     -0.004488     -0.003208
      4.43962      6.62579      8.91299        -0.004094     -0.008448     -0.009999
      4.38671      6.59165     17.94177         0.003310      0.005920     -0.005148
      4.40792     15.59738      8.85318        -0.004456     -0.002601     -0.009768
      4.35502     15.56407     17.88207        -0.000076      0.007530     -0.004635
     13.47007      6.60295      8.87957         0.004077     -0.003007     -0.010009
     13.39194      6.54959     17.89237        -0.002979     -0.005691     -0.006745
     13.43787     15.57570      8.81978         0.002033     -0.005657     -0.008310
     13.35996     15.52230     17.83281         0.000486     -0.005620     -0.006171
      0.16541      0.17919      0.15346         0.008637      0.002230      0.000728
      0.11212      0.11457      9.16908         0.002398     -0.001621     -0.000003
      0.13406      9.15193      0.09386         0.008500      0.001686      0.000456
      0.08061      9.08755      9.10930         0.002365     -0.002244     -0.000029
      9.16909      0.14556      0.08648        -0.003666     -0.000076     -0.001160
      9.11085      0.08855      9.12650        -0.001235      0.000669      0.000233
      9.13672      9.11876      0.02637        -0.003597     -0.000651      0.002215
      9.07837      9.06147      9.06684         0.000583     -0.001634     -0.001731
      4.43565      4.44983      4.46290        -0.001636     -0.000891     -0.003286
      4.39933      4.36811     13.48986         0.000729     -0.000378      0.007634
      4.40383     13.42243      4.40329        -0.002908     -0.002844     -0.005052
      4.36742     13.34099     13.43026         0.000614     -0.000963      0.008728
     13.47732      4.37821      4.40872         0.003643      0.007794     -0.003680
     13.40459      4.34221     13.43870         0.001980      0.000663     -0.000806
     13.44532     13.35232      4.34908         0.004890      0.004175     -0.002933
     13.37257     13.31577     13.37881         0.001816     -0.000566     -0.000046
      3.23120      3.22543      8.00171         0.007068     -0.001394      0.002705
      3.18995      3.15052     17.02198         0.010044     -0.004554      0.003069
      3.19973     12.19797      7.94213         0.001072      0.003122     -0.004386
      3.15804     12.12335     16.96243         0.011137     -0.005683      0.003656
     12.23409      3.20339      7.94104        -0.005775      0.019790     -0.001641
     12.18523      3.10429     16.97872         0.003204     -0.001472     -0.003661
     12.20133     12.17696      7.88148        -0.005499      0.019993     -0.003372
     12.15263     12.07737     16.91909         0.003875      0.000164     -0.003567
      5.63439      5.62350      8.06358         0.005701     -0.014122      0.001482
      5.59279      5.61426     17.09172        -0.005119      0.006164      0.004890
      5.60265     14.59537      8.00366         0.001855     -0.008079     -0.004050
      5.56119     14.58701     17.03211        -0.004952      0.004118      0.002663
     14.65423      5.61837      8.01494         0.011760     -0.013152      0.003784
     14.58552      5.56540     17.03519         0.001442      0.005697      0.001178
     14.62180     14.59130      7.95465         0.012907     -0.013574      0.006009
     14.55325     14.53791     16.97525         0.001668      0.008105      0.001950
      5.63073      3.33031      0.99445        -0.002461      0.000251      0.008286
      5.54486      3.26892     10.05690        -0.001161      0.015816      0.005308
      5.59886     12.30324      0.93447        -0.004053     -0.000966      0.008608
      5.51277     12.24180      9.99717        -0.001471      0.017062      0.015921
     14.63668      3.28441      0.93820        -0.000970      0.002321      0.003083
     14.58171      3.22994      9.96306        -0.008497     -0.006524      0.009063
     14.60512     12.25749      0.87814        -0.000816      0.002841      0.003615
     14.55005     12.20312      9.90312        -0.008612     -0.004957      0.010973
      3.23725      5.77954      0.75599        -0.007587      0.008290     -0.009646
      3.17986      5.72079      9.77970        -0.003574      0.010028     -0.008735
      3.20525     14.75233      0.69638        -0.006339      0.005733     -0.010541
      3.14823     14.69264      9.72000        -0.004394      0.012189     -0.006288
     12.24230      5.73740      0.71069        -0.000066      0.006504     -0.002148
     12.22398      5.67926      9.75836         0.003369     -0.000306     -0.003616
     12.21062     14.71052      0.65154        -0.002447      0.005332     -0.003686
     12.19166     14.65199      9.69874         0.003911      0.003045     -0.006313
      8.06243      3.31231      3.15132         0.000297     -0.001468     -0.000219
      8.00547      3.23958     12.16427        -0.003105      0.005825     -0.007330
      8.02999     12.28557      3.09169         0.000948      0.003305     -0.006018
      7.97288     12.21236     12.10398        -0.000522      0.007957     -0.005533
     17.07562      3.26314      3.08240         0.004317     -0.000641     -0.006948
     17.01625      3.20278     12.11655        -0.002199      0.006657     -0.008617
     17.04396     12.23592      3.02292         0.003812     -0.002731     -0.007154
     16.98456     12.17549     12.05668        -0.000878      0.006852     -0.009458
      7.93744      5.54593      5.61625        -0.004137     -0.024158      0.029299
      7.95618      5.48234     14.67699        -0.004327     -0.003782     -0.000523
      7.90533     14.51857      5.55599        -0.008216     -0.014400      0.019795
      7.92427     14.45480     14.61695        -0.004200     -0.004015      0.000622
     17.01285      5.50612      5.59893        -0.000478      0.001939      0.001474
     16.96433      5.45695     14.62423        -0.001068     -0.005745      0.001607
     16.98085     14.47878      5.53949         0.000146      0.000707      0.001688
     16.93221     14.42952     14.56436        -0.002064     -0.005189      0.000887
      0.89588      5.58836      3.23776         0.006036      0.008438      0.002125
      0.85042      5.52566     12.26656         0.004788      0.003526      0.008018
      0.86401     14.56086      3.17800         0.006106      0.006660      0.002285
      0.81859     14.49810     12.20675         0.004590      0.004315      0.008720
      9.91032      5.54477      3.20212        -0.007088     -0.001077      0.007691
      9.85536      5.49618     12.20679         0.010297     -0.003973      0.007157
      9.87902     14.51710      3.14275        -0.010451      0.004035      0.011977
      9.82316     14.46904     12.14644         0.012843     -0.002539      0.008190
      0.78649      3.23454      5.76155        -0.004837     -0.013312     -0.002880
      0.73137      3.16503     14.78499        -0.005929     -0.008064      0.000629
      0.75472     12.20697      5.70209        -0.004435     -0.014546     -0.004259
      0.69956     12.13766     14.72522        -0.005279     -0.007512      0.001118
      9.85776      3.21915      5.65981         0.007127     -0.006549     -0.005783
      9.73933      3.13702     14.73589        -0.004768     -0.006574     -0.002750
      9.82515     12.19231      5.60057         0.004500      0.001469     -0.000543
      9.70709     12.10986     14.67581        -0.005414     -0.004324     -0.001122
      3.27543      7.90397      3.30240        -0.011630      0.003880      0.006216
      3.21443      7.83622     12.29682        -0.005650     -0.009502      0.004221
      3.24316     16.87653      3.24192        -0.012488      0.001080      0.007496
      3.18232     16.80846     12.23724        -0.005657     -0.007631      0.004482
     12.26533      7.84458      3.24730         0.000225     -0.010519      0.008681
     12.21054      7.83104     12.23456        -0.002431     -0.007361     -0.000006
     12.23283     16.81698      3.18749        -0.001641     -0.006157      0.012666
     12.17860     16.80389     12.17424        -0.003918     -0.007259      0.002173
      5.77215      8.06592      5.60974         0.019269      0.003683     -0.011218
      5.68795      7.96095     14.60715         0.004011      0.006166     -0.000502
      5.74047     17.03757      5.54966         0.018856      0.005791     -0.011164
      5.65638     16.93353     14.54786         0.004798      0.005583     -0.001800
     14.75882      7.98110      5.53290         0.008978      0.008228     -0.005307
     14.68400      7.92738     14.54476         0.003050      0.002227     -0.006558
     14.72668     16.95431      5.47343         0.008515      0.006039     -0.006282
     14.65191     16.90049     14.48513         0.002961      0.000506     -0.006505
      3.28101      0.94635      5.67496         0.002504      0.001575      0.008659
      3.24915      0.88455     14.67876         0.014643      0.004565      0.005015
      3.24913      9.91982      5.61538         0.001203     -0.000260      0.004945
      3.21748      9.85766     14.61852         0.015359      0.005285      0.007393
     12.25801      0.86543      5.64793         0.005074     -0.004460     -0.007116
     12.24090      0.84983     14.64241         0.014032      0.003383      0.005399
     12.22641      9.83861      5.58862         0.007958     -0.001971     -0.002550
     12.20907      9.82319     14.58245         0.015313      0.003216      0.005799
      5.73164      0.82581      3.25219        -0.004473      0.004567     -0.001496
      5.68973      0.71875     12.24369         0.004912     -0.006579     -0.004835
      5.69932      9.79892      3.19297        -0.009263      0.005415     -0.007912
      5.65768      9.69218     12.18395         0.004906     -0.007003     -0.002905
     14.73154      0.76222      3.20178        -0.000760     -0.004195     -0.007080
     14.68663      0.71450     12.20710        -0.000387     -0.007514     -0.000878
     14.69983      9.73558      3.14184         0.000936     -0.004460     -0.006449
     14.65450      9.68765     12.14750         0.000210     -0.008779      0.000418
      7.69195      7.74929      3.50455        -0.006745     -0.005846     -0.000270
      7.64410      7.64384     12.55266        -0.000856     -0.000318      0.001913
      7.66057     16.72199      3.44483         0.001922     -0.007648      0.002484
      7.61214     16.61621     12.49307         0.000831      0.000826      0.000411
     16.70777      7.68215      3.47041        -0.000615      0.007015     -0.001913
     16.64987      7.62359     12.49594        -0.001294     -0.002165     -0.000136
     16.67580     16.65478      3.41084        -0.002312      0.006544     -0.001060
     16.61794     16.59628     12.43624        -0.002480     -0.001808      0.000541
      1.17520      1.17399      3.37597         0.010896     -0.021837      0.000698
      1.12066      1.10654     12.39562        -0.003722     -0.008606      0.004434
      1.14353     10.14631      3.31632         0.012020     -0.021180     -0.000440
      1.08892     10.07929     12.33570        -0.003782     -0.008305      0.003120
     10.16223      1.10390      3.29509        -0.007497     -0.000376      0.007894
     10.12060      1.08373     12.34516        -0.006749      0.000784     -0.005026
     10.12971     10.07718      3.23619        -0.006033      0.005670     -0.004223
     10.08791     10.05649     12.28522        -0.003478      0.000383     -0.003671
      1.08089      7.79742      5.50018        -0.000427      0.005162      0.002841
      1.03545      7.74384     14.51517         0.005353      0.004715      0.007907
      1.04904     16.76934      5.44035        -0.000461      0.005865      0.004846
      1.00341     16.71603     14.45555         0.005067      0.004840      0.005895
     10.03810      7.76542      5.47824        -0.012899     -0.009639      0.017641
     10.04129      7.70662     14.46187         0.000893     -0.004399      0.007633
     10.00663     16.73754      5.41930        -0.016129     -0.008348      0.006449
     10.00986     16.67885     14.40191        -0.000630     -0.004130      0.006899
      7.69752      1.17389      5.30387         0.003893      0.019975     -0.006008
      7.60687      1.10397     14.30864        -0.009920      0.008373     -0.012392
      7.66471     10.14763      5.24427        -0.000318      0.018326     -0.005335
      7.57466     10.07689     14.24877        -0.011769      0.009781     -0.011169
     16.67890      1.12712      5.24265         0.004278      0.005349     -0.006554
     16.62053      1.06247     14.26730        -0.006161      0.002721     -0.006447
     16.64699     10.09998      5.18281         0.004908      0.004272     -0.007505
     16.58861     10.03548     14.20742        -0.006637      0.001351     -0.006188
      3.62884      7.56875      7.64289         0.009352     -0.012571     -0.005922
      3.55642      7.56067     16.70721         0.006457      0.004022      0.000848
      3.59682     16.54001      7.58302         0.010796     -0.008755     -0.005203
      3.52441     16.53311     16.64763         0.007680      0.002322      0.000779
     12.63272      7.56064      7.64306         0.002936     -0.013382      0.000241
     12.56195      7.52021     16.65770         0.009222      0.002129      0.000747
     12.60054     16.53362      7.58365         0.000524     -0.015172      0.001502
     12.52996     16.49257     16.59812         0.007522      0.003685      0.000349
      3.35392      1.14923      1.17327         0.005137     -0.010560      0.007061
      3.28046      1.05491     10.17190         0.008258     -0.010497     -0.003264
      3.32199     10.12205      1.11343         0.006496     -0.010421      0.008817
      3.24862     10.02821     10.11180        -0.001074     -0.012541      0.001701
     12.35553      1.10125      1.11906         0.003023     -0.011015      0.002866
     12.28765      1.04410     10.10734         0.001320     -0.008592     -0.002265
     12.32380     10.07418      1.05887         0.000114     -0.009459      0.003025
     12.25556     10.01640     10.04702         0.002120     -0.005821     -0.001157
      5.49521      1.09744      7.90082         0.002245      0.019287      0.020695
      5.46639      1.03459     16.90527         0.001396      0.010882      0.011815
      5.46306     10.07116      7.84188         0.008808      0.013730      0.013921
      5.43404     10.00741     16.84552         0.000732      0.011890      0.012827
     14.50473      1.08807      7.79747         0.011627      0.008681      0.015272
     14.46832      0.99889     16.84782         0.010669     -0.001623      0.005857
     14.47311     10.06136      7.73776         0.010662      0.009749      0.014461
     14.43673      9.97130     16.78836         0.010095      0.000143      0.003862
      5.36777      7.69097      1.09168        -0.006516      0.003409      0.003295
      5.33143      7.61342     10.08080         0.002076     -0.011647     -0.004691
      5.33651     16.66325      1.03175        -0.007194      0.001267      0.001936
      5.30000     16.58471     10.02113        -0.000971     -0.006290     -0.003487
     14.37596      7.64386      1.04114        -0.004470     -0.003557      0.004616
     14.34710      7.60515     10.04466         0.000556     -0.008379      0.006156
     14.34385     16.61682      0.98149        -0.005254     -0.003163      0.002834
     14.31499     16.57745      9.98513         0.000348     -0.007889      0.004418
      7.74317      3.47190      7.73944        -0.030025     -0.025953      0.024966
      7.68408      3.47774     16.71587        -0.003423      0.003139      0.004232
      7.71029     12.44462      7.68012        -0.021892     -0.023911      0.015674
      7.65221     12.45085     16.65645        -0.003807      0.001988      0.004220
     16.74715      3.49666      7.64203         0.002051     -0.002088      0.009530
     16.68893      3.44650     16.65827        -0.000931     -0.002670      0.003229
     16.71545     12.46944      7.58251         0.001674      0.000190      0.010684
     16.65724     12.41912     16.59857        -0.000798     -0.001058      0.003483
      1.16372      3.47187      1.23095         0.007436     -0.000609     -0.003379
      1.10841      3.40457     10.26277         0.002735      0.004556     -0.009832
      1.13191     12.44452      1.17116         0.007686     -0.001218     -0.002750
      1.07689     12.37717     10.20309         0.000092      0.004072     -0.009192
     10.16351      3.43217      1.18604         0.000191     -0.002571      0.003360
     10.10223      3.37114     10.19968         0.002630      0.013625      0.000930
     10.13176     12.40524      1.12630        -0.001449     -0.003102      0.003909
     10.06955     12.34393     10.13938         0.005174      0.016857      0.000847
      7.92172      5.41543      1.14911        -0.000924      0.009299      0.004761
      7.87268      5.34192     10.15811        -0.007852     -0.012566     -0.004138
      7.89007     14.38869      1.08991        -0.000709      0.008186      0.002911
      7.84045     14.31434     10.09777        -0.001389     -0.006079      0.001608
     16.92377      5.37701      1.08902         0.002794      0.006271      0.002582
     16.87716      5.31224     10.11941         0.004296      0.006204      0.004280
     16.89185     14.35000      1.02957         0.002327      0.004988      0.001128
     16.84537     14.28520     10.05976         0.002913      0.005476      0.001490
      1.06583      5.34487      7.70533        -0.003242     -0.003554      0.001548
      1.02491      5.27839     16.71791         0.006530     -0.000946      0.000305
      1.03418     14.31717      7.64563        -0.003696     -0.003054      0.001105
      0.99275     14.25103     16.65819         0.007570     -0.001870      0.000677
     10.06379      5.36845      7.71459        -0.009700     -0.009390     -0.019920
     10.02782      5.24591     16.67592         0.001539     -0.002622     -0.010284
     10.03081     14.34198      7.65417        -0.004300     -0.008361     -0.013438
      9.99595     14.21902     16.61583         0.001230     -0.002606     -0.009213
      8.89998      4.41163      6.67628         0.002784      0.030239     -0.015003
      8.86676     13.38511      6.61666         0.013044      0.022759     -0.015277
 -----------------------------------------------------------------------------------
    total drift:                               -0.055368     -0.037480     -0.024816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.12611827 eV

  energy  without entropy=    -2609.05661407  energy(sigma->0) =    -2609.09136617
 
 d Force = 0.2618591E-02[ 0.672E-03, 0.457E-02]  d Energy = 0.2485193E-02 0.133E-03
 d Force = 0.5880076E+00[ 0.557E+00, 0.619E+00]  d Ewald  = 0.1713620E+01-0.113E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0608: real time    1.1338


--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:   -0.002485  1 .order   -0.002641   -0.004621   -0.000661
  (g-gl).g = 0.513E-02      g.g   = 0.607E-02  gl.gl    = 0.693E-02
 g(Force)  = 0.599E-02   g(Stress)= 0.729E-04 ortho     = 0.165E-02
 gamma     =   0.00000
 trial     =   0.76169
 opt step  =   0.88876  (harmonic =   0.88876) maximal distance =0.00167821
 next E    = -2609.126329   (d E  =  -0.00270)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4289: real time    0.5204
    FEWALD:  cpu time    0.0290: real time    0.0306
    GENKIN:  cpu time    0.1140: real time    0.1135
    ORTHCH:  cpu time  126.8317: real time  129.2993
    CHARGE:  cpu time   14.8547: real time   14.9108
     LOOP+:  cpu time10643.1660: real time10868.2195


--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0259
    SETDIJ:  cpu time    0.0660: real time    0.0662
    TRIAL :  cpu time  494.7388: real time  502.3221
    CORREC:  cpu time  110.1663: real time  120.2206
    CHARGE:  cpu time   14.9367: real time   14.9926
    --------------------------------------------
      LOOP:  cpu time  621.6575: real time  639.3642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3679358E-02  (-0.2110778E-02)
 number of electron    2882.0000044 magnetization     318.0000043
 augmentation part      857.9717908 magnetization     201.5126588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.40679176
  Ewald energy   TEWEN  =   -170747.41539664
  -Hartree energ DENC   =   -123224.87618266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.18435696
  PAW double counting   =    309767.42756611  -316175.73189362
  entropy T*S    EENTRO =        -0.06915135
  eigenvalues    EBANDS =    -40489.73834011
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12235084 eV

  energy without entropy =    -2609.05319949  energy(sigma->0) =    -2609.08777516


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0257
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  491.0683: real time  502.3205
    CORREC:  cpu time  114.7746: real time  120.4269
    CHARGE:  cpu time   14.8957: real time   14.9071
    --------------------------------------------
      LOOP:  cpu time  621.8515: real time  638.8246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2115818E-02  (-0.7450755E-03)
 number of electron    2882.0000044 magnetization     318.0000043
 augmentation part      857.9716385 magnetization     201.5125252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.40679176
  Ewald energy   TEWEN  =   -170747.41539664
  -Hartree energ DENC   =   -123224.45824999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16568234
  PAW double counting   =    309767.25444942  -316175.49739030
  entropy T*S    EENTRO =        -0.06955587
  eigenvalues    EBANDS =    -40490.20145346
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12446665 eV

  energy without entropy =    -2609.05491078  energy(sigma->0) =    -2609.08968872


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0338: real time    1.0421
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  495.5487: real time  502.0612
    CORREC:  cpu time  114.6356: real time  120.2876
    CHARGE:  cpu time   14.9347: real time   14.9453
    --------------------------------------------
      LOOP:  cpu time  626.2228: real time  638.4543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7455351E-03  (-0.5193506E-03)
 number of electron    2882.0000044 magnetization     318.0000043
 augmentation part      857.9721334 magnetization     201.5125251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.40679176
  Ewald energy   TEWEN  =   -170747.41539664
  -Hartree energ DENC   =   -123224.36170042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16307898
  PAW double counting   =    309767.71757322  -316175.96677611
  entropy T*S    EENTRO =        -0.06956112
  eigenvalues    EBANDS =    -40490.28947867
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12521219 eV

  energy without entropy =    -2609.05565107  energy(sigma->0) =    -2609.09043163


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0268: real time    1.0338
    SETDIJ:  cpu time    0.0650: real time    0.0660
    TRIAL :  cpu time  495.9056: real time  502.1053
    CORREC:  cpu time  114.6146: real time  120.3689
    CHARGE:  cpu time   14.9367: real time   14.9533
    --------------------------------------------
      LOOP:  cpu time  626.5528: real time  638.5767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5192547E-03  (-0.2548898E-03)
 number of electron    2882.0000044 magnetization     318.0000043
 augmentation part      857.9725454 magnetization     201.5125177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.40679176
  Ewald energy   TEWEN  =   -170747.41539664
  -Hartree energ DENC   =   -123224.46208478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16626859
  PAW double counting   =    309768.30208426  -316176.56631356
  entropy T*S    EENTRO =        -0.06944031
  eigenvalues    EBANDS =    -40490.17777153
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12573144 eV

  energy without entropy =    -2609.05629114  energy(sigma->0) =    -2609.09101129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0148: real time    1.0245
    SETDIJ:  cpu time    0.0650: real time    0.0660
    TRIAL :  cpu time  491.7152: real time  502.0078
    CORREC:  cpu time  114.7126: real time  120.4702
    CHARGE:  cpu time   14.9567: real time   15.0297
    --------------------------------------------
      LOOP:  cpu time  622.4694: real time  638.6463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2549675E-03  (-0.1275598E-03)
 number of electron    2882.0000044 magnetization     318.0000043
 augmentation part      857.9726196 magnetization     201.5124911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.40679176
  Ewald energy   TEWEN  =   -170747.41539664
  -Hartree energ DENC   =   -123224.55713501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17007944
  PAW double counting   =    309768.62297353  -316176.89314412
  entropy T*S    EENTRO =        -0.06940655
  eigenvalues    EBANDS =    -40490.08096664
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12598641 eV

  energy without entropy =    -2609.05657986  energy(sigma->0) =    -2609.09128314


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0208: real time    1.0269
    SETDIJ:  cpu time    0.0650: real time    0.0660
    TRIAL :  cpu time  491.7852: real time  502.5750
    CORREC:  cpu time  110.1413: real time  120.2940
    CHARGE:  cpu time   15.0327: real time   15.0785
    --------------------------------------------
      LOOP:  cpu time  618.0470: real time  639.0946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275187E-03  (-0.7702386E-04)
 number of electron    2882.0000044 magnetization     318.0000043
 augmentation part      857.9726113 magnetization     201.5124437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.40679176
  Ewald energy   TEWEN  =   -170747.41539664
  -Hartree energ DENC   =   -123224.60041703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17220780
  PAW double counting   =    309768.66758278  -316176.93355949
  entropy T*S    EENTRO =        -0.06952003
  eigenvalues    EBANDS =    -40490.04416813
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12611393 eV

  energy without entropy =    -2609.05659390  energy(sigma->0) =    -2609.09135392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0318: real time    1.0412
    SETDIJ:  cpu time    0.0640: real time    0.0650
    TRIAL :  cpu time  489.7415: real time  502.0338
    CORREC:  cpu time  110.1183: real time  120.2644
    EDDIAG:  cpu time   91.0092: real time   92.1409
    CHARGE:  cpu time   14.9347: real time   14.9800
    --------------------------------------------
      LOOP:  cpu time  706.9125: real time  730.5794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7703406E-04  (-0.4780978E-04)
 number of electron    2882.0000044 magnetization     318.0000043
 augmentation part      857.9724348 magnetization     201.5124457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.40679176
  Ewald energy   TEWEN  =   -170747.41539664
  -Hartree energ DENC   =   -123224.59167392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17280002
  PAW double counting   =    309768.65758420  -316176.92126285
  entropy T*S    EENTRO =        -0.06946909
  eigenvalues    EBANDS =    -40490.05576507
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12619096 eV

  energy without entropy =    -2609.05672187  energy(sigma->0) =    -2609.09145642


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8783


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6859       2 -43.6549       3 -43.6850       4 -43.6551       5 -43.6898
       6 -43.7365       7 -43.6914       8 -43.7355       9 -45.9991      10 -46.0350
      11 -45.9974      12 -46.0360      13 -45.9370      14 -45.9178      15 -45.9368
      16 -45.9172      17 -46.0790      18 -45.8527      19 -46.0774      20 -45.8519
      21 -45.8453      22 -45.8245      23 -45.8455      24 -45.8248      25 -45.9065
      26 -45.8619      27 -45.9076      28 -45.8620      29 -46.0337      30 -45.8635
      31 -46.0323      32 -45.8638      33 -45.8919      34 -45.6694      35 -45.8914
      36 -45.6692      37 -45.6618      38 -45.6308      39 -45.6605      40 -45.6305
      41 -45.5689      42 -45.5315      43 -45.5688      44 -45.5314      45 -45.6980
      46 -45.5552      47 -45.6995      48 -45.5564      49 -45.6224      50 -45.6215
      51 -45.6227      52 -45.6211      53 -45.6664      54 -45.6364      55 -45.6633
      56 -45.6357      57 -45.6818      58 -45.6126      59 -45.6814      60 -45.6120
      61 -45.5635      62 -45.5836      63 -45.5652      64 -45.5846      65 -82.4149
      66 -82.3902      67 -82.4143      68 -82.3927      69 -82.4209      70 -82.4671
      71 -82.4217      72 -82.4634      73 -82.3912      74 -82.4748      75 -82.3920
      76 -82.4797      77 -82.3489      78 -82.3484      79 -82.3483      80 -82.3488
      81 -82.4720      82 -82.3924      83 -82.4720      84 -82.3923      85 -82.3646
      86 -82.3463      87 -82.3648      88 -82.3465      89 -82.3944      90 -82.4010
      91 -82.3939      92 -82.4019      93 -82.3761      94 -82.3595      95 -82.3761
      96 -82.3592      97 -82.3945      98 -82.3551      99 -82.3957     100 -82.3526
     101 -82.3052     102 -82.3267     103 -82.3053     104 -82.3279     105 -82.3943
     106 -82.3594     107 -82.3924     108 -82.3593     109 -82.3190     110 -82.3468
     111 -82.3202     112 -82.3473     113 -82.3817     114 -82.2980     115 -82.3801
     116 -82.3039     117 -82.3521     118 -82.3045     119 -82.3521     120 -82.3029
     121 -82.3731     122 -82.3464     123 -82.3716     124 -82.3475     125 -82.2390
     126 -82.3489     127 -82.2401     128 -82.3484     129 -76.4649     130 -76.3749
     131 -76.4650     132 -76.3749     133 -76.3461     134 -76.3394     135 -76.3461
     136 -76.3391     137 -76.4206     138 -76.4105     139 -76.4206     140 -76.4111
     141 -76.5048     142 -76.5149     143 -76.5054     144 -76.5153     145 -76.3770
     146 -76.3777     147 -76.3537     148 -76.3462     149 -76.3542     150 -76.3460
     151 -76.4396     152 -76.3824     153 -76.4405     154 -76.3825     155 -76.3848
     156 -76.3542     157 -76.3862     158 -76.3546     159 -71.2446     160 -71.2536
     161 -71.2444     162 -71.2543     163 -71.2876     164 -71.4272     165 -71.2867
     166 -71.4259     167 -71.2863     168 -71.1960     169 -71.2874     170 -71.1963
     171 -71.2590     172 -71.1948     173 -71.2595     174 -71.1953     175 -72.3770
     176 -72.3828     177 -72.3806     178 -72.3828     179 -72.4538     180 -72.3740
     181 -72.4509     182 -72.3738     183 -72.4478     184 -72.3206     185 -72.4506
     186 -72.3217     187 -72.3014     188 -72.2858     189 -72.3027     190 -72.2862
     191 -72.3738     192 -72.4323     193 -72.3743     194 -72.4367     195 -72.3398
     196 -72.3417     197 -72.3390     198 -72.3407     199 -72.3603     200 -72.3609
     201 -72.3605     202 -72.3631     203 -72.3558     204 -72.4566     205 -72.3571
     206 -72.4570     207 -72.4219     208 -72.3107     209 -72.4226     210 -72.3117
     211 -72.2722     212 -72.2516     213 -72.2720     214 -72.2513     215 -73.0249
     216 -72.2876     217 -73.0285     218 -72.2882     219 -72.2663     220 -72.2502
     221 -72.2669     222 -72.2504     223 -72.2801     224 -72.2594     225 -72.2799
     226 -72.2592     227 -72.3848     228 -72.3234     229 -72.3857     230 -72.3247
     231 -72.3159     232 -72.2970     233 -72.3167     234 -72.2972     235 -73.0782
     236 -72.3381     237 -73.0763     238 -72.3381     239 -72.3829     240 -72.3432
     241 -72.3824     242 -72.3416     243 -72.3333     244 -72.3465     245 -72.3339
     246 -72.3476     247 -72.4035     248 -72.3048     249 -72.4031     250 -72.3046
     251 -72.3044     252 -72.2849     253 -72.3056     254 -72.2854     255 -72.4079
     256 -72.3617     257 -72.4095     258 -72.3630     259 -72.3984     260 -72.3639
     261 -72.3970     262 -72.3630     263 -72.3725     264 -72.3288     265 -72.3734
     266 -72.3305     267 -72.3117     268 -72.2965     269 -72.3108     270 -72.2955
     271 -72.4277     272 -72.3381     273 -72.4278     274 -72.3391     275 -72.2918
     276 -72.2749     277 -72.2920     278 -72.2750     279 -72.3952     280 -72.3714
     281 -72.3955     282 -72.3724     283 -72.4820     284 -72.4182     285 -72.4816
     286 -72.4170     287 -72.3480     288 -72.3235     289 -72.3479     290 -72.3227
     291 -72.4182     292 -72.3582     293 -72.4184     294 -72.3597     295 -72.4691
     296 -72.3351     297 -72.4685     298 -72.3347     299 -72.2998     300 -72.2774
     301 -72.2993     302 -72.2772     303 -72.4121     304 -72.3302     305 -72.4119
     306 -72.3296     307 -72.3689     308 -72.3198     309 -72.3708     310 -72.3212
     311 -72.4045     312 -72.3952     313 -72.4050     314 -72.3986     315 -72.3723
     316 -72.3966     317 -72.3713     318 -72.3943     319 -72.4141     320 -72.3513
     321 -72.4168     322 -72.3517     323 -72.3541     324 -72.3319     325 -72.3524
     326 -72.3309     327 -72.3040     328 -72.3154     329 -72.3041     330 -72.3151
     331 -72.2500     332 -72.2748     333 -72.2506     334 -72.2763     335 -73.0880
     336 -72.3116     337 -73.0885     338 -72.3124     339 -72.2817     340 -72.2742
     341 -72.2818     342 -72.2735     343 -72.3964     344 -72.3866     345 -72.3964
     346 -72.3887     347 -72.4300     348 -72.5390     349 -72.4301     350 -72.5377
     351 -72.2931     352 -72.4120     353 -72.2939     354 -72.4145     355 -72.2372
     356 -72.2385     357 -72.2376     358 -72.2396     359 -72.2906     360 -72.2881
     361 -72.2922     362 -72.2879     363 -73.0480     364 -72.3032     365 -73.0486
     366 -72.3048     367 -79.0383     368 -79.0379
 
 
 
 E-fermi :   2.8592     XC(G=0):  -8.9810     alpha+bet : -9.3192


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0422      1.00000
      2     -55.0420      1.00000
      3     -54.1951      1.00000
      4     -54.1949      1.00000
      5     -54.1913      1.00000
      6     -54.1896      1.00000
      7     -54.1795      1.00000
      8     -54.1793      1.00000
      9     -54.1611      1.00000
     10     -54.1586      1.00000
     11     -54.1584      1.00000
     12     -54.1565      1.00000
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   1739       7.6887      0.00000
   1740       7.6927      0.00000
   1741       7.7017      0.00000
   1742       7.7065      0.00000
   1743       7.7132      0.00000
   1744       7.7242      0.00000
   1745       7.7441      0.00000
   1746       7.7523      0.00000
   1747       7.7666      0.00000
   1748       7.7906      0.00000
   1749       7.7943      0.00000
   1750       7.7995      0.00000
   1751       7.8068      0.00000
   1752       7.8084      0.00000
   1753       7.8338      0.00000
   1754       7.8431      0.00000
   1755       7.8877      0.00000
   1756       7.9060      0.00000
   1757       7.9214      0.00000
   1758       7.9407      0.00000
   1759       7.9749      0.00000
   1760       7.9790      0.00000
   1761       8.0012      0.00000
   1762       8.0032      0.00000
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   1764       8.0276      0.00000
   1765       8.0339      0.00000
   1766       8.0497      0.00000
   1767       8.0544      0.00000
   1768       8.0582      0.00000
   1769       8.0602      0.00000
   1770       8.0673      0.00000
   1771       8.0760      0.00000
   1772       8.0797      0.00000
   1773       8.1023      0.00000
   1774       8.1092      0.00000
   1775       8.1298      0.00000
   1776       8.1400      0.00000
   1777       8.1441      0.00000
   1778       8.1482      0.00000
   1779       8.1538      0.00000
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   1791       8.2495      0.00000
   1792       8.2590      0.00000
   1793       8.2642      0.00000
   1794       8.2695      0.00000
   1795       8.2840      0.00000
   1796       8.2950      0.00000
   1797       8.2963      0.00000
   1798       8.3011      0.00000
   1799       8.3054      0.00000
   1800       8.3157      0.00000
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   1803       8.3334      0.00000
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   1823       8.4990      0.00000
   1824       8.5049      0.00000
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   1827       8.5368      0.00000
   1828       8.5451      0.00000
   1829       8.5563      0.00000
   1830       8.5603      0.00000
   1831       8.5727      0.00000
   1832       8.5920      0.00000
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   1890       9.2373      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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     22     -54.1318      1.00000
     23     -54.1307      1.00000
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   1571       1.9052      1.00000
   1572       1.9087      1.00000
   1573       1.9210      1.00000
   1574       1.9223      1.00000
   1575       1.9337      1.00000
   1576       1.9345      1.00000
   1577       1.9612      1.00000
   1578       1.9655      1.00000
   1579       1.9767      1.00000
   1580       1.9939      1.00000
   1581       2.0076      1.00000
   1582       2.0115      1.00000
   1583       2.0139      1.00000
   1584       2.0208      1.00000
   1585       2.0846      1.00000
   1586       2.0894      1.00000
   1587       2.1083      1.00000
   1588       2.1118      1.00000
   1589       2.1336      1.00000
   1590       2.1364      1.00000
   1591       2.1501      1.00000
   1592       2.1514      1.00000
   1593       2.1661      1.00000
   1594       2.1725      1.00000
   1595       2.1773      1.00000
   1596       2.1862      1.00000
   1597       2.1875      1.00000
   1598       2.1922      1.00000
   1599       2.1936      1.00000
   1600       2.2022      1.00000
   1601       4.5084      0.00000
   1602       4.8625      0.00000
   1603       4.8686      0.00000
   1604       4.9231      0.00000
   1605       4.9285      0.00000
   1606       4.9377      0.00000
   1607       4.9744      0.00000
   1608       4.9793      0.00000
   1609       5.2897      0.00000
   1610       5.2929      0.00000
   1611       5.3349      0.00000
   1612       5.5847      0.00000
   1613       5.5980      0.00000
   1614       5.6166      0.00000
   1615       5.6287      0.00000
   1616       5.7579      0.00000
   1617       5.8054      0.00000
   1618       5.8392      0.00000
   1619       5.8640      0.00000
   1620       5.8789      0.00000
   1621       5.8915      0.00000
   1622       5.9025      0.00000
   1623       5.9309      0.00000
   1624       5.9667      0.00000
   1625       6.0036      0.00000
   1626       6.0325      0.00000
   1627       6.0540      0.00000
   1628       6.0739      0.00000
   1629       6.1563      0.00000
   1630       6.2812      0.00000
   1631       6.3053      0.00000
   1632       6.3269      0.00000
   1633       6.3510      0.00000
   1634       6.3653      0.00000
   1635       6.3743      0.00000
   1636       6.3838      0.00000
   1637       6.4111      0.00000
   1638       6.4324      0.00000
   1639       6.4335      0.00000
   1640       6.4648      0.00000
   1641       6.5479      0.00000
   1642       6.5557      0.00000
   1643       6.6076      0.00000
   1644       6.6561      0.00000
   1645       6.6667      0.00000
   1646       6.6744      0.00000
   1647       6.6799      0.00000
   1648       6.6868      0.00000
   1649       6.6906      0.00000
   1650       6.7170      0.00000
   1651       6.7240      0.00000
   1652       6.7429      0.00000
   1653       6.8123      0.00000
   1654       6.8203      0.00000
   1655       6.8357      0.00000
   1656       6.8385      0.00000
   1657       6.8557      0.00000
   1658       6.8589      0.00000
   1659       6.8749      0.00000
   1660       6.8876      0.00000
   1661       6.9012      0.00000
   1662       6.9042      0.00000
   1663       6.9200      0.00000
   1664       6.9250      0.00000
   1665       6.9318      0.00000
   1666       6.9439      0.00000
   1667       6.9464      0.00000
   1668       6.9554      0.00000
   1669       6.9623      0.00000
   1670       6.9706      0.00000
   1671       6.9851      0.00000
   1672       6.9878      0.00000
   1673       7.0047      0.00000
   1674       7.0079      0.00000
   1675       7.0227      0.00000
   1676       7.0517      0.00000
   1677       7.0880      0.00000
   1678       7.1111      0.00000
   1679       7.1229      0.00000
   1680       7.1334      0.00000
   1681       7.1391      0.00000
   1682       7.1495      0.00000
   1683       7.1542      0.00000
   1684       7.1636      0.00000
   1685       7.1667      0.00000
   1686       7.1793      0.00000
   1687       7.1841      0.00000
   1688       7.1873      0.00000
   1689       7.2001      0.00000
   1690       7.2052      0.00000
   1691       7.2087      0.00000
   1692       7.2157      0.00000
   1693       7.2228      0.00000
   1694       7.2254      0.00000
   1695       7.2317      0.00000
   1696       7.2381      0.00000
   1697       7.2383      0.00000
   1698       7.2508      0.00000
   1699       7.2550      0.00000
   1700       7.2588      0.00000
   1701       7.2642      0.00000
   1702       7.2714      0.00000
   1703       7.2798      0.00000
   1704       7.2863      0.00000
   1705       7.2903      0.00000
   1706       7.2975      0.00000
   1707       7.4189      0.00000
   1708       7.4256      0.00000
   1709       7.4533      0.00000
   1710       7.4584      0.00000
   1711       7.4656      0.00000
   1712       7.4872      0.00000
   1713       7.4896      0.00000
   1714       7.5049      0.00000
   1715       7.5074      0.00000
   1716       7.5199      0.00000
   1717       7.5202      0.00000
   1718       7.5262      0.00000
   1719       7.5307      0.00000
   1720       7.5346      0.00000
   1721       7.5426      0.00000
   1722       7.5457      0.00000
   1723       7.5627      0.00000
   1724       7.5838      0.00000
   1725       7.5841      0.00000
   1726       7.5930      0.00000
   1727       7.5936      0.00000
   1728       7.6034      0.00000
   1729       7.6119      0.00000
   1730       7.6227      0.00000
   1731       7.6282      0.00000
   1732       7.6315      0.00000
   1733       7.6388      0.00000
   1734       7.6503      0.00000
   1735       7.6662      0.00000
   1736       7.6671      0.00000
   1737       7.6713      0.00000
   1738       7.6828      0.00000
   1739       7.6898      0.00000
   1740       7.6917      0.00000
   1741       7.7123      0.00000
   1742       7.7159      0.00000
   1743       7.7196      0.00000
   1744       7.7203      0.00000
   1745       7.7309      0.00000
   1746       7.7373      0.00000
   1747       7.7544      0.00000
   1748       7.7672      0.00000
   1749       7.7741      0.00000
   1750       7.7772      0.00000
   1751       7.7954      0.00000
   1752       7.8052      0.00000
   1753       7.8164      0.00000
   1754       7.8821      0.00000
   1755       7.9159      0.00000
   1756       7.9265      0.00000
   1757       7.9445      0.00000
   1758       7.9611      0.00000
   1759       7.9783      0.00000
   1760       7.9807      0.00000
   1761       8.0067      0.00000
   1762       8.0085      0.00000
   1763       8.0244      0.00000
   1764       8.0257      0.00000
   1765       8.0421      0.00000
   1766       8.0444      0.00000
   1767       8.0570      0.00000
   1768       8.0581      0.00000
   1769       8.0769      0.00000
   1770       8.0979      0.00000
   1771       8.1015      0.00000
   1772       8.1045      0.00000
   1773       8.1158      0.00000
   1774       8.1226      0.00000
   1775       8.1290      0.00000
   1776       8.1336      0.00000
   1777       8.1369      0.00000
   1778       8.1421      0.00000
   1779       8.1496      0.00000
   1780       8.1621      0.00000
   1781       8.1660      0.00000
   1782       8.1693      0.00000
   1783       8.1771      0.00000
   1784       8.1845      0.00000
   1785       8.1905      0.00000
   1786       8.1957      0.00000
   1787       8.2092      0.00000
   1788       8.2167      0.00000
   1789       8.2231      0.00000
   1790       8.2339      0.00000
   1791       8.2392      0.00000
   1792       8.2423      0.00000
   1793       8.2496      0.00000
   1794       8.2612      0.00000
   1795       8.2644      0.00000
   1796       8.2753      0.00000
   1797       8.2870      0.00000
   1798       8.2882      0.00000
   1799       8.2931      0.00000
   1800       8.3045      0.00000
   1801       8.3070      0.00000
   1802       8.3198      0.00000
   1803       8.3260      0.00000
   1804       8.3296      0.00000
   1805       8.3489      0.00000
   1806       8.3524      0.00000
   1807       8.3612      0.00000
   1808       8.3670      0.00000
   1809       8.3750      0.00000
   1810       8.3804      0.00000
   1811       8.3823      0.00000
   1812       8.3988      0.00000
   1813       8.4010      0.00000
   1814       8.4081      0.00000
   1815       8.4231      0.00000
   1816       8.4358      0.00000
   1817       8.4576      0.00000
   1818       8.4628      0.00000
   1819       8.4701      0.00000
   1820       8.4807      0.00000
   1821       8.4945      0.00000
   1822       8.5052      0.00000
   1823       8.5149      0.00000
   1824       8.5243      0.00000
   1825       8.5489      0.00000
   1826       8.5591      0.00000
   1827       8.5696      0.00000
   1828       8.5790      0.00000
   1829       8.5910      0.00000
   1830       8.5957      0.00000
   1831       8.6024      0.00000
   1832       8.6134      0.00000
   1833       8.6346      0.00000
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   1835       8.6574      0.00000
   1836       8.6649      0.00000
   1837       8.6728      0.00000
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   1843       8.7240      0.00000
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   1846       8.7454      0.00000
   1847       8.7486      0.00000
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   1849       8.7713      0.00000
   1850       8.7874      0.00000
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   1888       9.1835      0.00000
   1889       9.2134      0.00000
   1890       9.2354      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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      2     -55.0420      1.00000
      3     -54.1951      1.00000
      4     -54.1949      1.00000
      5     -54.1913      1.00000
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     10     -54.1586      1.00000
     11     -54.1584      1.00000
     12     -54.1565      1.00000
     13     -54.1521      1.00000
     14     -54.1514      1.00000
     15     -54.1486      1.00000
     16     -54.1480      1.00000
     17     -54.1346      1.00000
     18     -54.1338      1.00000
     19     -54.1325      1.00000
     20     -54.1323      1.00000
     21     -54.1321      1.00000
     22     -54.1318      1.00000
     23     -54.1307      1.00000
     24     -54.1305      1.00000
     25     -54.1287      1.00000
     26     -54.1261      1.00000
     27     -54.1249      1.00000
     28     -54.1248      1.00000
     29     -54.1221      1.00000
     30     -54.1197      1.00000
     31     -54.1181      1.00000
     32     -54.1180      1.00000
     33     -54.1173      1.00000
     34     -54.1164      1.00000
     35     -54.1160      1.00000
     36     -54.1156      1.00000
     37     -54.1148      1.00000
     38     -54.1140      1.00000
     39     -54.1127      1.00000
     40     -54.1127      1.00000
     41     -54.1101      1.00000
     42     -54.1095      1.00000
     43     -54.1053      1.00000
     44     -54.1052      1.00000
     45     -54.1036      1.00000
     46     -54.1028      1.00000
     47     -54.1008      1.00000
     48     -54.0987      1.00000
     49     -54.0975      1.00000
     50     -54.0961      1.00000
     51     -54.0939      1.00000
     52     -54.0935      1.00000
     53     -54.0934      1.00000
     54     -54.0931      1.00000
     55     -54.0930      1.00000
     56     -54.0926      1.00000
     57     -54.0909      1.00000
     58     -54.0909      1.00000
     59     -54.0887      1.00000
     60     -54.0880      1.00000
     61     -54.0880      1.00000
     62     -54.0877      1.00000
     63     -54.0871      1.00000
     64     -54.0865      1.00000
     65     -54.0863      1.00000
     66     -54.0852      1.00000
     67     -54.0845      1.00000
     68     -54.0841      1.00000
     69     -54.0840      1.00000
     70     -54.0833      1.00000
     71     -54.0808      1.00000
     72     -54.0803      1.00000
     73     -54.0802      1.00000
     74     -54.0798      1.00000
     75     -54.0775      1.00000
     76     -54.0773      1.00000
     77     -54.0762      1.00000
     78     -54.0753      1.00000
     79     -54.0750      1.00000
     80     -54.0747      1.00000
     81     -54.0739      1.00000
     82     -54.0733      1.00000
     83     -54.0725      1.00000
     84     -54.0722      1.00000
     85     -54.0720      1.00000
     86     -54.0718      1.00000
     87     -54.0714      1.00000
     88     -54.0709      1.00000
     89     -54.0703      1.00000
     90     -54.0699      1.00000
     91     -54.0683      1.00000
     92     -54.0679      1.00000
     93     -54.0678      1.00000
     94     -54.0674      1.00000
     95     -54.0665      1.00000
     96     -54.0664      1.00000
     97     -54.0613      1.00000
     98     -54.0600      1.00000
     99     -54.0599      1.00000
    100     -54.0594      1.00000
    101     -54.0577      1.00000
    102     -54.0573      1.00000
    103     -54.0562      1.00000
    104     -54.0556      1.00000
    105     -54.0551      1.00000
    106     -54.0542      1.00000
    107     -54.0538      1.00000
    108     -54.0519      1.00000
    109     -54.0511      1.00000
    110     -54.0509      1.00000
    111     -54.0509      1.00000
    112     -54.0504      1.00000
    113     -54.0501      1.00000
    114     -54.0496      1.00000
    115     -54.0495      1.00000
    116     -54.0480      1.00000
    117     -54.0471      1.00000
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    120     -54.0468      1.00000
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    123     -54.0448      1.00000
    124     -54.0444      1.00000
    125     -54.0438      1.00000
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    127     -54.0434      1.00000
    128     -54.0433      1.00000
    129     -54.0430      1.00000
    130     -54.0421      1.00000
    131     -54.0382      1.00000
    132     -54.0372      1.00000
    133     -54.0353      1.00000
    134     -54.0350      1.00000
    135     -54.0311      1.00000
    136     -54.0308      1.00000
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    138     -54.0303      1.00000
    139     -54.0303      1.00000
    140     -54.0300      1.00000
    141     -54.0292      1.00000
    142     -54.0276      1.00000
    143     -54.0252      1.00000
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    148     -54.0206      1.00000
    149     -54.0206      1.00000
    150     -54.0198      1.00000
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    152     -54.0186      1.00000
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    154     -54.0179      1.00000
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    156     -54.0133      1.00000
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    159     -54.0091      1.00000
    160     -54.0065      1.00000
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    162     -54.0044      1.00000
    163     -54.0001      1.00000
    164     -53.9998      1.00000
    165     -53.9982      1.00000
    166     -53.9977      1.00000
    167     -53.9953      1.00000
    168     -53.9937      1.00000
    169     -53.9918      1.00000
    170     -53.9914      1.00000
    171     -53.9861      1.00000
    172     -53.9855      1.00000
    173     -53.9850      1.00000
    174     -53.9845      1.00000
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    176     -53.9842      1.00000
    177     -53.9838      1.00000
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    179     -53.9812      1.00000
    180     -53.9787      1.00000
    181     -53.9770      1.00000
    182     -53.9759      1.00000
    183     -53.9674      1.00000
    184     -53.9663      1.00000
    185     -53.9655      1.00000
    186     -53.9653      1.00000
    187     -53.9651      1.00000
    188     -53.9613      1.00000
    189     -53.9559      1.00000
    190     -53.9545      1.00000
    191     -53.9242      1.00000
    192     -53.9230      1.00000
    193     -53.8375      1.00000
    194     -53.8357      1.00000
    195     -38.6773      1.00000
    196     -38.6762      1.00000
    197     -38.6725      1.00000
    198     -38.6715      1.00000
    199     -38.6357      1.00000
    200     -38.6342      1.00000
    201     -38.6293      1.00000
    202     -38.6284      1.00000
    203     -38.6276      1.00000
    204     -38.6260      1.00000
    205     -38.6241      1.00000
    206     -38.6232      1.00000
    207     -38.6091      1.00000
    208     -38.6081      1.00000
    209     -38.5988      1.00000
    210     -38.5986      1.00000
    211     -38.5921      1.00000
    212     -38.5919      1.00000
    213     -38.5593      1.00000
    214     -38.5577      1.00000
    215     -38.5531      1.00000
    216     -38.5523      1.00000
    217     -38.5233      1.00000
    218     -38.5231      1.00000
    219     -37.2466      1.00000
    220     -37.2452      1.00000
    221     -37.1993      1.00000
    222     -37.1982      1.00000
    223     -37.1903      1.00000
    224     -37.1893      1.00000
    225     -37.1522      1.00000
    226     -37.1507      1.00000
    227     -37.0902      1.00000
    228     -37.0900      1.00000
    229     -37.0734      1.00000
    230     -37.0731      1.00000
    231     -37.0673      1.00000
    232     -37.0665      1.00000
    233     -37.0646      1.00000
    234     -37.0642      1.00000
    235     -37.0281      1.00000
    236     -37.0277      1.00000
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    238     -37.0244      1.00000
    239     -37.0176      1.00000
    240     -37.0168      1.00000
    241     -37.0094      1.00000
    242     -37.0093      1.00000
    243     -36.9893      1.00000
    244     -36.9890      1.00000
    245     -36.8963      1.00000
    246     -36.8951      1.00000
    247     -36.8657      1.00000
    248     -36.8654      1.00000
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    250     -36.8473      1.00000
    251     -36.8439      1.00000
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    255     -36.8227      1.00000
    256     -36.8222      1.00000
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    259     -36.8065      1.00000
    260     -36.8062      1.00000
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   1403       0.7394      1.00000
   1404       0.7436      1.00000
   1405       0.7524      1.00000
   1406       0.7682      1.00000
   1407       0.7716      1.00000
   1408       0.7829      1.00000
   1409       0.7971      1.00000
   1410       0.7973      1.00000
   1411       0.8151      1.00000
   1412       0.8281      1.00000
   1413       0.8312      1.00000
   1414       0.8441      1.00000
   1415       0.8589      1.00000
   1416       0.8631      1.00000
   1417       0.8756      1.00000
   1418       0.8848      1.00000
   1419       0.8880      1.00000
   1420       0.8893      1.00000
   1421       0.8979      1.00000
   1422       0.9043      1.00000
   1423       0.9152      1.00000
   1424       0.9186      1.00000
   1425       0.9311      1.00000
   1426       0.9338      1.00000
   1427       0.9339      1.00000
   1428       0.9416      1.00000
   1429       0.9518      1.00000
   1430       0.9601      1.00000
   1431       0.9646      1.00000
   1432       0.9726      1.00000
   1433       0.9752      1.00000
   1434       0.9850      1.00000
   1435       0.9998      1.00000
   1436       1.0115      1.00000
   1437       1.0162      1.00000
   1438       1.0203      1.00000
   1439       1.0377      1.00000
   1440       1.0423      1.00000
   1441       1.0492      1.00000
   1442       1.0520      1.00000
   1443       1.0676      1.00000
   1444       1.0747      1.00000
   1445       1.0855      1.00000
   1446       1.1000      1.00000
   1447       1.1049      1.00000
   1448       1.1165      1.00000
   1449       1.1176      1.00000
   1450       1.1313      1.00000
   1451       1.1314      1.00000
   1452       1.1515      1.00000
   1453       1.1668      1.00000
   1454       1.1831      1.00000
   1455       1.1892      1.00000
   1456       1.1986      1.00000
   1457       1.2050      1.00000
   1458       1.2180      1.00000
   1459       1.2273      1.00000
   1460       1.2383      1.00000
   1461       1.2430      1.00000
   1462       1.2453      1.00000
   1463       1.2530      1.00000
   1464       1.2695      1.00000
   1465       1.2749      1.00000
   1466       1.2786      1.00000
   1467       1.2846      1.00000
   1468       1.2846      1.00000
   1469       1.2967      1.00000
   1470       1.3056      1.00000
   1471       1.3075      1.00000
   1472       1.3112      1.00000
   1473       1.3145      1.00000
   1474       1.3234      1.00000
   1475       1.3252      1.00000
   1476       1.3422      1.00000
   1477       1.3424      1.00000
   1478       1.3497      1.00000
   1479       1.3499      1.00000
   1480       1.3559      1.00000
   1481       1.3673      1.00000
   1482       1.3699      1.00000
   1483       1.3732      1.00000
   1484       1.3756      1.00000
   1485       1.3856      1.00000
   1486       1.3899      1.00000
   1487       1.3982      1.00000
   1488       1.3989      1.00000
   1489       1.4041      1.00000
   1490       1.4062      1.00000
   1491       1.4063      1.00000
   1492       1.4151      1.00000
   1493       1.4161      1.00000
   1494       1.4217      1.00000
   1495       1.4242      1.00000
   1496       1.4356      1.00000
   1497       1.4378      1.00000
   1498       1.4414      1.00000
   1499       1.4460      1.00000
   1500       1.4467      1.00000
   1501       1.4569      1.00000
   1502       1.4582      1.00000
   1503       1.4634      1.00000
   1504       1.4726      1.00000
   1505       1.4744      1.00000
   1506       1.4746      1.00000
   1507       1.4786      1.00000
   1508       1.4890      1.00000
   1509       1.4901      1.00000
   1510       1.4938      1.00000
   1511       1.4939      1.00000
   1512       1.4987      1.00000
   1513       1.5049      1.00000
   1514       1.5077      1.00000
   1515       1.5140      1.00000
   1516       1.5178      1.00000
   1517       1.5189      1.00000
   1518       1.5239      1.00000
   1519       1.5280      1.00000
   1520       1.5292      1.00000
   1521       1.5378      1.00000
   1522       1.5389      1.00000
   1523       1.5398      1.00000
   1524       1.5478      1.00000
   1525       1.5520      1.00000
   1526       1.5577      1.00000
   1527       1.5670      1.00000
   1528       1.5692      1.00000
   1529       1.5721      1.00000
   1530       1.5765      1.00000
   1531       1.5776      1.00000
   1532       1.5819      1.00000
   1533       1.5892      1.00000
   1534       1.5900      1.00000
   1535       1.5942      1.00000
   1536       1.6049      1.00000
   1537       1.6128      1.00000
   1538       1.6135      1.00000
   1539       1.6186      1.00000
   1540       1.6191      1.00000
   1541       1.6305      1.00000
   1542       1.6369      1.00000
   1543       1.6409      1.00000
   1544       1.6486      1.00000
   1545       1.6491      1.00000
   1546       1.6523      1.00000
   1547       1.6661      1.00000
   1548       1.6668      1.00000
   1549       1.6841      1.00000
   1550       1.6861      1.00000
   1551       1.6920      1.00000
   1552       1.6956      1.00000
   1553       1.7372      1.00000
   1554       1.7433      1.00000
   1555       1.7499      1.00000
   1556       1.7589      1.00000
   1557       1.7781      1.00000
   1558       1.7845      1.00000
   1559       1.7877      1.00000
   1560       1.7965      1.00000
   1561       1.8160      1.00000
   1562       1.8253      1.00000
   1563       1.8357      1.00000
   1564       1.8487      1.00000
   1565       1.8507      1.00000
   1566       1.8635      1.00000
   1567       1.8668      1.00000
   1568       1.8822      1.00000
   1569       1.8975      1.00000
   1570       1.8976      1.00000
   1571       1.9052      1.00000
   1572       1.9054      1.00000
   1573       1.9196      1.00000
   1574       1.9236      1.00000
   1575       1.9266      1.00000
   1576       1.9287      1.00000
   1577       1.9698      1.00000
   1578       1.9699      1.00000
   1579       1.9796      1.00000
   1580       1.9852      1.00000
   1581       2.0084      1.00000
   1582       2.0121      1.00000
   1583       2.0124      1.00000
   1584       2.0255      1.00000
   1585       2.0842      1.00000
   1586       2.0963      1.00000
   1587       2.1015      1.00000
   1588       2.1109      1.00000
   1589       2.1194      1.00000
   1590       2.1386      1.00000
   1591       2.1500      1.00000
   1592       2.1622      1.00000
   1593       2.1693      1.00000
   1594       2.1714      1.00000
   1595       2.1826      1.00000
   1596       2.1858      1.00000
   1597       2.1878      1.00000
   1598       2.1901      1.00000
   1599       2.1910      1.00000
   1600       2.1988      1.00000
   1601       4.5083      0.00000
   1602       4.8624      0.00000
   1603       4.8691      0.00000
   1604       4.9211      0.00000
   1605       4.9328      0.00000
   1606       4.9369      0.00000
   1607       4.9742      0.00000
   1608       4.9797      0.00000
   1609       5.2825      0.00000
   1610       5.3001      0.00000
   1611       5.3297      0.00000
   1612       5.5841      0.00000
   1613       5.5987      0.00000
   1614       5.6175      0.00000
   1615       5.6220      0.00000
   1616       5.7807      0.00000
   1617       5.8102      0.00000
   1618       5.8197      0.00000
   1619       5.8692      0.00000
   1620       5.8744      0.00000
   1621       5.8866      0.00000
   1622       5.9266      0.00000
   1623       5.9332      0.00000
   1624       5.9489      0.00000
   1625       6.0123      0.00000
   1626       6.0192      0.00000
   1627       6.0406      0.00000
   1628       6.0854      0.00000
   1629       6.1570      0.00000
   1630       6.2822      0.00000
   1631       6.3016      0.00000
   1632       6.3182      0.00000
   1633       6.3517      0.00000
   1634       6.3593      0.00000
   1635       6.3730      0.00000
   1636       6.4034      0.00000
   1637       6.4109      0.00000
   1638       6.4367      0.00000
   1639       6.4608      0.00000
   1640       6.4721      0.00000
   1641       6.5280      0.00000
   1642       6.5638      0.00000
   1643       6.5806      0.00000
   1644       6.6536      0.00000
   1645       6.6643      0.00000
   1646       6.6688      0.00000
   1647       6.6792      0.00000
   1648       6.6804      0.00000
   1649       6.7027      0.00000
   1650       6.7098      0.00000
   1651       6.7155      0.00000
   1652       6.7335      0.00000
   1653       6.8104      0.00000
   1654       6.8268      0.00000
   1655       6.8325      0.00000
   1656       6.8524      0.00000
   1657       6.8546      0.00000
   1658       6.8670      0.00000
   1659       6.8829      0.00000
   1660       6.8903      0.00000
   1661       6.8985      0.00000
   1662       6.9044      0.00000
   1663       6.9090      0.00000
   1664       6.9362      0.00000
   1665       6.9417      0.00000
   1666       6.9432      0.00000
   1667       6.9483      0.00000
   1668       6.9581      0.00000
   1669       6.9630      0.00000
   1670       6.9760      0.00000
   1671       6.9841      0.00000
   1672       6.9920      0.00000
   1673       6.9944      0.00000
   1674       7.0015      0.00000
   1675       7.0234      0.00000
   1676       7.0510      0.00000
   1677       7.0926      0.00000
   1678       7.1046      0.00000
   1679       7.1185      0.00000
   1680       7.1303      0.00000
   1681       7.1410      0.00000
   1682       7.1465      0.00000
   1683       7.1562      0.00000
   1684       7.1582      0.00000
   1685       7.1689      0.00000
   1686       7.1761      0.00000
   1687       7.1816      0.00000
   1688       7.1834      0.00000
   1689       7.1886      0.00000
   1690       7.2051      0.00000
   1691       7.2095      0.00000
   1692       7.2202      0.00000
   1693       7.2247      0.00000
   1694       7.2319      0.00000
   1695       7.2344      0.00000
   1696       7.2435      0.00000
   1697       7.2464      0.00000
   1698       7.2532      0.00000
   1699       7.2547      0.00000
   1700       7.2650      0.00000
   1701       7.2713      0.00000
   1702       7.2715      0.00000
   1703       7.2769      0.00000
   1704       7.2817      0.00000
   1705       7.2850      0.00000
   1706       7.2964      0.00000
   1707       7.4320      0.00000
   1708       7.4388      0.00000
   1709       7.4413      0.00000
   1710       7.4559      0.00000
   1711       7.4820      0.00000
   1712       7.4821      0.00000
   1713       7.4878      0.00000
   1714       7.4940      0.00000
   1715       7.5045      0.00000
   1716       7.5147      0.00000
   1717       7.5185      0.00000
   1718       7.5213      0.00000
   1719       7.5297      0.00000
   1720       7.5391      0.00000
   1721       7.5445      0.00000
   1722       7.5450      0.00000
   1723       7.5568      0.00000
   1724       7.5771      0.00000
   1725       7.5778      0.00000
   1726       7.5909      0.00000
   1727       7.5926      0.00000
   1728       7.6112      0.00000
   1729       7.6127      0.00000
   1730       7.6239      0.00000
   1731       7.6344      0.00000
   1732       7.6364      0.00000
   1733       7.6490      0.00000
   1734       7.6516      0.00000
   1735       7.6558      0.00000
   1736       7.6684      0.00000
   1737       7.6724      0.00000
   1738       7.6738      0.00000
   1739       7.6819      0.00000
   1740       7.6868      0.00000
   1741       7.6968      0.00000
   1742       7.7178      0.00000
   1743       7.7215      0.00000
   1744       7.7272      0.00000
   1745       7.7389      0.00000
   1746       7.7399      0.00000
   1747       7.7525      0.00000
   1748       7.7540      0.00000
   1749       7.7661      0.00000
   1750       7.7892      0.00000
   1751       7.8078      0.00000
   1752       7.8108      0.00000
   1753       7.8205      0.00000
   1754       7.8726      0.00000
   1755       7.9192      0.00000
   1756       7.9273      0.00000
   1757       7.9516      0.00000
   1758       7.9571      0.00000
   1759       7.9820      0.00000
   1760       7.9877      0.00000
   1761       8.0063      0.00000
   1762       8.0118      0.00000
   1763       8.0198      0.00000
   1764       8.0300      0.00000
   1765       8.0364      0.00000
   1766       8.0512      0.00000
   1767       8.0537      0.00000
   1768       8.0695      0.00000
   1769       8.0763      0.00000
   1770       8.0789      0.00000
   1771       8.0900      0.00000
   1772       8.0991      0.00000
   1773       8.1087      0.00000
   1774       8.1164      0.00000
   1775       8.1242      0.00000
   1776       8.1262      0.00000
   1777       8.1371      0.00000
   1778       8.1441      0.00000
   1779       8.1518      0.00000
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   1786       8.2028      0.00000
   1787       8.2181      0.00000
   1788       8.2237      0.00000
   1789       8.2304      0.00000
   1790       8.2328      0.00000
   1791       8.2409      0.00000
   1792       8.2465      0.00000
   1793       8.2524      0.00000
   1794       8.2612      0.00000
   1795       8.2673      0.00000
   1796       8.2793      0.00000
   1797       8.2836      0.00000
   1798       8.2897      0.00000
   1799       8.2980      0.00000
   1800       8.3042      0.00000
   1801       8.3123      0.00000
   1802       8.3182      0.00000
   1803       8.3258      0.00000
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   1805       8.3478      0.00000
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   1811       8.3836      0.00000
   1812       8.3859      0.00000
   1813       8.3952      0.00000
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   1815       8.4182      0.00000
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   1817       8.4537      0.00000
   1818       8.4661      0.00000
   1819       8.4725      0.00000
   1820       8.4797      0.00000
   1821       8.4848      0.00000
   1822       8.4999      0.00000
   1823       8.5109      0.00000
   1824       8.5287      0.00000
   1825       8.5498      0.00000
   1826       8.5537      0.00000
   1827       8.5675      0.00000
   1828       8.5792      0.00000
   1829       8.5917      0.00000
   1830       8.6015      0.00000
   1831       8.6098      0.00000
   1832       8.6139      0.00000
   1833       8.6247      0.00000
   1834       8.6392      0.00000
   1835       8.6499      0.00000
   1836       8.6537      0.00000
   1837       8.6665      0.00000
   1838       8.6750      0.00000
   1839       8.6826      0.00000
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   1841       8.6977      0.00000
   1842       8.7049      0.00000
   1843       8.7092      0.00000
   1844       8.7199      0.00000
   1845       8.7261      0.00000
   1846       8.7399      0.00000
   1847       8.7509      0.00000
   1848       8.7628      0.00000
   1849       8.7793      0.00000
   1850       8.7865      0.00000
   1851       8.7973      0.00000
   1852       8.8165      0.00000
   1853       8.8256      0.00000
   1854       8.8309      0.00000
   1855       8.8380      0.00000
   1856       8.8488      0.00000
   1857       8.8631      0.00000
   1858       8.8758      0.00000
   1859       8.8812      0.00000
   1860       8.8949      0.00000
   1861       8.9093      0.00000
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   1864       8.9408      0.00000
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   1867       8.9633      0.00000
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   1869       8.9877      0.00000
   1870       9.0046      0.00000
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   1873       9.0264      0.00000
   1874       9.0335      0.00000
   1875       9.0442      0.00000
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   1878       9.0678      0.00000
   1879       9.0851      0.00000
   1880       9.0956      0.00000
   1881       9.0985      0.00000
   1882       9.1172      0.00000
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   1884       9.1328      0.00000
   1885       9.1433      0.00000
   1886       9.1636      0.00000
   1887       9.1693      0.00000
   1888       9.1944      0.00000
   1889       9.2185      0.00000
   1890       9.2268      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0422      1.00000
      2     -55.0420      1.00000
      3     -54.1951      1.00000
      4     -54.1949      1.00000
      5     -54.1913      1.00000
      6     -54.1896      1.00000
      7     -54.1795      1.00000
      8     -54.1793      1.00000
      9     -54.1611      1.00000
     10     -54.1586      1.00000
     11     -54.1584      1.00000
     12     -54.1565      1.00000
     13     -54.1521      1.00000
     14     -54.1514      1.00000
     15     -54.1486      1.00000
     16     -54.1480      1.00000
     17     -54.1346      1.00000
     18     -54.1338      1.00000
     19     -54.1325      1.00000
     20     -54.1323      1.00000
     21     -54.1321      1.00000
     22     -54.1318      1.00000
     23     -54.1307      1.00000
     24     -54.1305      1.00000
     25     -54.1287      1.00000
     26     -54.1261      1.00000
     27     -54.1249      1.00000
     28     -54.1248      1.00000
     29     -54.1221      1.00000
     30     -54.1197      1.00000
     31     -54.1181      1.00000
     32     -54.1180      1.00000
     33     -54.1173      1.00000
     34     -54.1164      1.00000
     35     -54.1160      1.00000
     36     -54.1156      1.00000
     37     -54.1148      1.00000
     38     -54.1140      1.00000
     39     -54.1127      1.00000
     40     -54.1127      1.00000
     41     -54.1101      1.00000
     42     -54.1095      1.00000
     43     -54.1053      1.00000
     44     -54.1052      1.00000
     45     -54.1036      1.00000
     46     -54.1028      1.00000
     47     -54.1008      1.00000
     48     -54.0987      1.00000
     49     -54.0975      1.00000
     50     -54.0961      1.00000
     51     -54.0939      1.00000
     52     -54.0935      1.00000
     53     -54.0934      1.00000
     54     -54.0931      1.00000
     55     -54.0930      1.00000
     56     -54.0926      1.00000
     57     -54.0909      1.00000
     58     -54.0909      1.00000
     59     -54.0887      1.00000
     60     -54.0880      1.00000
     61     -54.0880      1.00000
     62     -54.0877      1.00000
     63     -54.0871      1.00000
     64     -54.0865      1.00000
     65     -54.0863      1.00000
     66     -54.0852      1.00000
     67     -54.0845      1.00000
     68     -54.0841      1.00000
     69     -54.0840      1.00000
     70     -54.0833      1.00000
     71     -54.0808      1.00000
     72     -54.0803      1.00000
     73     -54.0802      1.00000
     74     -54.0798      1.00000
     75     -54.0775      1.00000
     76     -54.0773      1.00000
     77     -54.0762      1.00000
     78     -54.0753      1.00000
     79     -54.0750      1.00000
     80     -54.0747      1.00000
     81     -54.0739      1.00000
     82     -54.0733      1.00000
     83     -54.0725      1.00000
     84     -54.0722      1.00000
     85     -54.0720      1.00000
     86     -54.0718      1.00000
     87     -54.0714      1.00000
     88     -54.0709      1.00000
     89     -54.0703      1.00000
     90     -54.0699      1.00000
     91     -54.0683      1.00000
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   1819       8.4720      0.00000
   1820       8.4836      0.00000
   1821       8.4979      0.00000
   1822       8.5097      0.00000
   1823       8.5169      0.00000
   1824       8.5235      0.00000
   1825       8.5417      0.00000
   1826       8.5587      0.00000
   1827       8.5810      0.00000
   1828       8.5895      0.00000
   1829       8.5941      0.00000
   1830       8.6037      0.00000
   1831       8.6070      0.00000
   1832       8.6233      0.00000
   1833       8.6318      0.00000
   1834       8.6386      0.00000
   1835       8.6496      0.00000
   1836       8.6582      0.00000
   1837       8.6648      0.00000
   1838       8.6748      0.00000
   1839       8.6810      0.00000
   1840       8.6878      0.00000
   1841       8.6931      0.00000
   1842       8.7036      0.00000
   1843       8.7106      0.00000
   1844       8.7238      0.00000
   1845       8.7349      0.00000
   1846       8.7482      0.00000
   1847       8.7569      0.00000
   1848       8.7648      0.00000
   1849       8.7733      0.00000
   1850       8.7904      0.00000
   1851       8.7952      0.00000
   1852       8.8076      0.00000
   1853       8.8180      0.00000
   1854       8.8298      0.00000
   1855       8.8445      0.00000
   1856       8.8490      0.00000
   1857       8.8550      0.00000
   1858       8.8683      0.00000
   1859       8.8803      0.00000
   1860       8.8916      0.00000
   1861       8.9026      0.00000
   1862       8.9167      0.00000
   1863       8.9210      0.00000
   1864       8.9329      0.00000
   1865       8.9526      0.00000
   1866       8.9543      0.00000
   1867       8.9614      0.00000
   1868       8.9676      0.00000
   1869       8.9840      0.00000
   1870       8.9998      0.00000
   1871       9.0077      0.00000
   1872       9.0094      0.00000
   1873       9.0315      0.00000
   1874       9.0369      0.00000
   1875       9.0501      0.00000
   1876       9.0557      0.00000
   1877       9.0668      0.00000
   1878       9.0844      0.00000
   1879       9.0901      0.00000
   1880       9.1066      0.00000
   1881       9.1161      0.00000
   1882       9.1330      0.00000
   1883       9.1350      0.00000
   1884       9.1419      0.00000
   1885       9.1582      0.00000
   1886       9.1664      0.00000
   1887       9.1859      0.00000
   1888       9.1962      0.00000
   1889       9.2071      0.00000
   1890       9.2358      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9335      1.00000
      2     -54.9333      1.00000
      3     -49.7691      1.00000
      4     -49.7668      1.00000
      5     -49.7653      1.00000
      6     -49.7626      1.00000
      7     -49.7624      1.00000
      8     -49.7620      1.00000
      9     -49.7101      1.00000
     10     -49.7098      1.00000
     11     -49.7062      1.00000
     12     -49.7019      1.00000
     13     -49.7019      1.00000
     14     -49.7015      1.00000
     15     -49.6966      1.00000
     16     -49.6930      1.00000
     17     -49.6826      1.00000
     18     -49.6815      1.00000
     19     -49.6792      1.00000
     20     -49.6767      1.00000
     21     -49.6751      1.00000
     22     -49.6750      1.00000
     23     -49.6524      1.00000
     24     -49.6517      1.00000
     25     -49.6465      1.00000
     26     -49.6460      1.00000
     27     -49.6389      1.00000
     28     -49.6386      1.00000
     29     -49.6323      1.00000
     30     -49.6321      1.00000
     31     -49.6287      1.00000
     32     -49.6262      1.00000
     33     -49.6258      1.00000
     34     -49.6250      1.00000
     35     -49.6242      1.00000
     36     -49.6238      1.00000
     37     -49.6233      1.00000
     38     -49.6230      1.00000
     39     -49.6224      1.00000
     40     -49.6224      1.00000
     41     -49.6222      1.00000
     42     -49.6215      1.00000
     43     -49.6156      1.00000
     44     -49.6150      1.00000
     45     -49.6125      1.00000
     46     -49.6117      1.00000
     47     -49.6116      1.00000
     48     -49.6102      1.00000
     49     -49.6097      1.00000
     50     -49.6093      1.00000
     51     -49.6074      1.00000
     52     -49.6072      1.00000
     53     -49.6033      1.00000
     54     -49.6028      1.00000
     55     -49.6027      1.00000
     56     -49.6025      1.00000
     57     -49.6021      1.00000
     58     -49.6011      1.00000
     59     -49.5997      1.00000
     60     -49.5985      1.00000
     61     -49.5981      1.00000
     62     -49.5979      1.00000
     63     -49.5975      1.00000
     64     -49.5972      1.00000
     65     -49.5961      1.00000
     66     -49.5953      1.00000
     67     -49.5943      1.00000
     68     -49.5939      1.00000
     69     -49.5919      1.00000
     70     -49.5907      1.00000
     71     -49.5897      1.00000
     72     -49.5894      1.00000
     73     -49.5875      1.00000
     74     -49.5873      1.00000
     75     -49.5859      1.00000
     76     -49.5855      1.00000
     77     -49.5832      1.00000
     78     -49.5829      1.00000
     79     -49.5827      1.00000
     80     -49.5822      1.00000
     81     -49.5822      1.00000
     82     -49.5818      1.00000
     83     -49.5817      1.00000
     84     -49.5797      1.00000
     85     -49.5797      1.00000
     86     -49.5795      1.00000
     87     -49.5785      1.00000
     88     -49.5782      1.00000
     89     -49.5781      1.00000
     90     -49.5772      1.00000
     91     -49.5761      1.00000
     92     -49.5759      1.00000
     93     -49.5757      1.00000
     94     -49.5753      1.00000
     95     -49.5753      1.00000
     96     -49.5752      1.00000
     97     -49.5746      1.00000
     98     -49.5744      1.00000
     99     -49.5700      1.00000
    100     -49.5695      1.00000
    101     -49.5684      1.00000
    102     -49.5683      1.00000
    103     -49.5679      1.00000
    104     -49.5676      1.00000
    105     -49.5670      1.00000
    106     -49.5661      1.00000
    107     -49.5656      1.00000
    108     -49.5655      1.00000
    109     -49.5648      1.00000
    110     -49.5646      1.00000
    111     -49.5645      1.00000
    112     -49.5636      1.00000
    113     -49.5636      1.00000
    114     -49.5629      1.00000
    115     -49.5626      1.00000
    116     -49.5621      1.00000
    117     -49.5620      1.00000
    118     -49.5608      1.00000
    119     -49.5604      1.00000
    120     -49.5602      1.00000
    121     -49.5552      1.00000
    122     -49.5548      1.00000
    123     -49.5542      1.00000
    124     -49.5535      1.00000
    125     -49.5524      1.00000
    126     -49.5523      1.00000
    127     -49.5520      1.00000
    128     -49.5517      1.00000
    129     -49.5489      1.00000
    130     -49.5486      1.00000
    131     -49.5485      1.00000
    132     -49.5484      1.00000
    133     -49.5476      1.00000
    134     -49.5473      1.00000
    135     -49.5473      1.00000
    136     -49.5470      1.00000
    137     -49.5467      1.00000
    138     -49.5459      1.00000
    139     -49.5457      1.00000
    140     -49.5455      1.00000
    141     -49.5408      1.00000
    142     -49.5405      1.00000
    143     -49.5403      1.00000
    144     -49.5401      1.00000
    145     -49.5396      1.00000
    146     -49.5392      1.00000
    147     -49.5387      1.00000
    148     -49.5372      1.00000
    149     -49.5367      1.00000
    150     -49.5356      1.00000
    151     -49.5346      1.00000
    152     -49.5326      1.00000
    153     -49.5324      1.00000
    154     -49.5320      1.00000
    155     -49.5317      1.00000
    156     -49.5315      1.00000
    157     -49.5305      1.00000
    158     -49.5292      1.00000
    159     -49.5292      1.00000
    160     -49.5285      1.00000
    161     -49.5272      1.00000
    162     -49.5265      1.00000
    163     -49.5262      1.00000
    164     -49.5260      1.00000
    165     -49.5257      1.00000
    166     -49.5257      1.00000
    167     -49.5245      1.00000
    168     -49.5243      1.00000
    169     -49.5238      1.00000
    170     -49.5220      1.00000
    171     -49.5205      1.00000
    172     -49.5204      1.00000
    173     -49.5203      1.00000
    174     -49.5186      1.00000
    175     -49.5182      1.00000
    176     -49.5162      1.00000
    177     -49.5158      1.00000
    178     -49.5146      1.00000
    179     -49.5124      1.00000
    180     -49.5123      1.00000
    181     -49.5063      1.00000
    182     -49.5050      1.00000
    183     -49.4952      1.00000
    184     -49.4929      1.00000
    185     -49.4927      1.00000
    186     -49.4907      1.00000
    187     -49.4900      1.00000
    188     -49.4895      1.00000
    189     -49.4855      1.00000
    190     -49.4837      1.00000
    191     -49.4800      1.00000
    192     -49.4792      1.00000
    193     -49.4221      1.00000
    194     -49.4209      1.00000
    195     -38.6679      1.00000
    196     -38.6668      1.00000
    197     -38.6619      1.00000
    198     -38.6609      1.00000
    199     -38.6263      1.00000
    200     -38.6247      1.00000
    201     -38.6195      1.00000
    202     -38.6186      1.00000
    203     -38.6178      1.00000
    204     -38.6162      1.00000
    205     -38.6141      1.00000
    206     -38.6132      1.00000
    207     -38.6016      1.00000
    208     -38.6006      1.00000
    209     -38.5891      1.00000
    210     -38.5889      1.00000
    211     -38.5821      1.00000
    212     -38.5819      1.00000
    213     -38.5521      1.00000
    214     -38.5504      1.00000
    215     -38.5457      1.00000
    216     -38.5448      1.00000
    217     -38.5159      1.00000
    218     -38.5157      1.00000
    219     -37.2269      1.00000
    220     -37.2255      1.00000
    221     -37.1813      1.00000
    222     -37.1804      1.00000
    223     -37.1760      1.00000
    224     -37.1753      1.00000
    225     -37.1389      1.00000
    226     -37.1374      1.00000
    227     -37.0765      1.00000
    228     -37.0763      1.00000
    229     -37.0593      1.00000
    230     -37.0589      1.00000
    231     -37.0521      1.00000
    232     -37.0517      1.00000
    233     -37.0489      1.00000
    234     -37.0480      1.00000
    235     -37.0088      1.00000
    236     -37.0084      1.00000
    237     -37.0052      1.00000
    238     -37.0051      1.00000
    239     -36.9977      1.00000
    240     -36.9970      1.00000
    241     -36.9898      1.00000
    242     -36.9896      1.00000
    243     -36.9694      1.00000
    244     -36.9691      1.00000
    245     -36.8718      1.00000
    246     -36.8705      1.00000
    247     -36.8466      1.00000
    248     -36.8463      1.00000
    249     -36.8304      1.00000
    250     -36.8299      1.00000
    251     -36.8298      1.00000
    252     -36.8278      1.00000
    253     -36.8230      1.00000
    254     -36.8217      1.00000
    255     -36.8032      1.00000
    256     -36.8027      1.00000
    257     -36.7922      1.00000
    258     -36.7920      1.00000
    259     -36.7899      1.00000
    260     -36.7896      1.00000
    261     -36.7860      1.00000
    262     -36.7856      1.00000
    263     -36.7780      1.00000
    264     -36.7776      1.00000
    265     -36.7499      1.00000
    266     -36.7490      1.00000
    267     -36.7380      1.00000
    268     -36.7380      1.00000
    269     -36.7345      1.00000
    270     -36.7329      1.00000
    271     -36.7236      1.00000
    272     -36.7225      1.00000
    273     -36.7003      1.00000
    274     -36.7002      1.00000
    275     -31.3153      1.00000
    276     -31.3149      1.00000
    277     -31.3114      1.00000
    278     -31.3111      1.00000
    279     -31.2930      1.00000
    280     -31.2929      1.00000
    281     -18.5111      1.00000
    282     -18.5100      1.00000
    283     -18.4592      1.00000
    284     -18.4586      1.00000
    285     -18.4466      1.00000
    286     -18.4455      1.00000
    287     -18.4217      1.00000
    288     -18.4216      1.00000
    289     -18.4099      1.00000
    290     -18.4095      1.00000
    291     -18.3918      1.00000
    292     -18.3909      1.00000
    293     -18.3841      1.00000
    294     -18.3839      1.00000
    295     -18.3775      1.00000
    296     -18.3764      1.00000
    297     -18.3456      1.00000
    298     -18.3444      1.00000
    299     -18.3308      1.00000
    300     -18.3306      1.00000
    301     -18.3287      1.00000
    302     -18.3284      1.00000
    303     -18.3186      1.00000
    304     -18.3177      1.00000
    305     -18.3118      1.00000
    306     -18.3115      1.00000
    307     -18.3069      1.00000
    308     -18.3064      1.00000
    309     -18.2977      1.00000
    310     -18.2963      1.00000
    311     -18.2885      1.00000
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    313     -18.2837      1.00000
    314     -18.2832      1.00000
    315     -18.2805      1.00000
    316     -18.2773      1.00000
    317     -18.2682      1.00000
    318     -18.2676      1.00000
    319     -18.2613      1.00000
    320     -18.2609      1.00000
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    322     -18.2521      1.00000
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   1657       6.9696      0.00000
   1658       6.9930      0.00000
   1659       7.0294      0.00000
   1660       7.0423      0.00000
   1661       7.0462      0.00000
   1662       7.0523      0.00000
   1663       7.0581      0.00000
   1664       7.0592      0.00000
   1665       7.0744      0.00000
   1666       7.0759      0.00000
   1667       7.0796      0.00000
   1668       7.1013      0.00000
   1669       7.1074      0.00000
   1670       7.1141      0.00000
   1671       7.1197      0.00000
   1672       7.1261      0.00000
   1673       7.1301      0.00000
   1674       7.1489      0.00000
   1675       7.2316      0.00000
   1676       7.2452      0.00000
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   1678       7.2595      0.00000
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   1680       7.2759      0.00000
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   1682       7.2885      0.00000
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   1690       7.3320      0.00000
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   1700       7.4052      0.00000
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   1711       7.6408      0.00000
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   1714       7.6760      0.00000
   1715       7.6856      0.00000
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   1728       7.7866      0.00000
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   1497       4.1783      0.00000
   1498       4.1793      0.00000
   1499       4.1810      0.00000
   1500       4.1862      0.00000
   1501       4.1914      0.00000
   1502       4.1955      0.00000
   1503       4.1969      0.00000
   1504       4.2010      0.00000
   1505       4.2040      0.00000
   1506       4.2094      0.00000
   1507       4.2111      0.00000
   1508       4.2158      0.00000
   1509       4.2271      0.00000
   1510       4.2278      0.00000
   1511       4.2342      0.00000
   1512       4.2371      0.00000
   1513       4.2422      0.00000
   1514       4.2443      0.00000
   1515       4.2490      0.00000
   1516       4.2524      0.00000
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   1520       4.2720      0.00000
   1521       4.2765      0.00000
   1522       4.2771      0.00000
   1523       4.2946      0.00000
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   1570       4.6531      0.00000
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   1574       4.6909      0.00000
   1575       4.6916      0.00000
   1576       4.6999      0.00000
   1577       4.7146      0.00000
   1578       4.7261      0.00000
   1579       4.7304      0.00000
   1580       4.7326      0.00000
   1581       4.7491      0.00000
   1582       4.7614      0.00000
   1583       4.7615      0.00000
   1584       4.7703      0.00000
   1585       4.8071      0.00000
   1586       4.8437      0.00000
   1587       4.8565      0.00000
   1588       4.8620      0.00000
   1589       4.8757      0.00000
   1590       4.8929      0.00000
   1591       4.8984      0.00000
   1592       4.9030      0.00000
   1593       4.9291      0.00000
   1594       4.9386      0.00000
   1595       4.9455      0.00000
   1596       4.9457      0.00000
   1597       4.9479      0.00000
   1598       4.9603      0.00000
   1599       4.9620      0.00000
   1600       4.9673      0.00000
   1601       4.9850      0.00000
   1602       5.2061      0.00000
   1603       5.2220      0.00000
   1604       5.2429      0.00000
   1605       5.2481      0.00000
   1606       5.2888      0.00000
   1607       5.2997      0.00000
   1608       5.3122      0.00000
   1609       5.5963      0.00000
   1610       5.6017      0.00000
   1611       5.6535      0.00000
   1612       5.8596      0.00000
   1613       5.8688      0.00000
   1614       5.8879      0.00000
   1615       5.8984      0.00000
   1616       5.9804      0.00000
   1617       6.0384      0.00000
   1618       6.0662      0.00000
   1619       6.1164      0.00000
   1620       6.1243      0.00000
   1621       6.1316      0.00000
   1622       6.1399      0.00000
   1623       6.1868      0.00000
   1624       6.2275      0.00000
   1625       6.2587      0.00000
   1626       6.3273      0.00000
   1627       6.3280      0.00000
   1628       6.3454      0.00000
   1629       6.3789      0.00000
   1630       6.5278      0.00000
   1631       6.5485      0.00000
   1632       6.5782      0.00000
   1633       6.5805      0.00000
   1634       6.5895      0.00000
   1635       6.5940      0.00000
   1636       6.6030      0.00000
   1637       6.6287      0.00000
   1638       6.6377      0.00000
   1639       6.6511      0.00000
   1640       6.6762      0.00000
   1641       6.7394      0.00000
   1642       6.7429      0.00000
   1643       6.8108      0.00000
   1644       6.8200      0.00000
   1645       6.8414      0.00000
   1646       6.8465      0.00000
   1647       6.8502      0.00000
   1648       6.8623      0.00000
   1649       6.8676      0.00000
   1650       6.8943      0.00000
   1651       6.9044      0.00000
   1652       6.9295      0.00000
   1653       6.9533      0.00000
   1654       6.9641      0.00000
   1655       6.9793      0.00000
   1656       6.9853      0.00000
   1657       7.0046      0.00000
   1658       7.0172      0.00000
   1659       7.0256      0.00000
   1660       7.0367      0.00000
   1661       7.0446      0.00000
   1662       7.0459      0.00000
   1663       7.0554      0.00000
   1664       7.0582      0.00000
   1665       7.0660      0.00000
   1666       7.0731      0.00000
   1667       7.0856      0.00000
   1668       7.0898      0.00000
   1669       7.0927      0.00000
   1670       7.1064      0.00000
   1671       7.1126      0.00000
   1672       7.1248      0.00000
   1673       7.1350      0.00000
   1674       7.1514      0.00000
   1675       7.2144      0.00000
   1676       7.2476      0.00000
   1677       7.2584      0.00000
   1678       7.2644      0.00000
   1679       7.2667      0.00000
   1680       7.2835      0.00000
   1681       7.2846      0.00000
   1682       7.2850      0.00000
   1683       7.2891      0.00000
   1684       7.2952      0.00000
   1685       7.3030      0.00000
   1686       7.3137      0.00000
   1687       7.3209      0.00000
   1688       7.3237      0.00000
   1689       7.3241      0.00000
   1690       7.3296      0.00000
   1691       7.3425      0.00000
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   1694       7.3721      0.00000
   1695       7.3728      0.00000
   1696       7.3830      0.00000
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   1699       7.3969      0.00000
   1700       7.4064      0.00000
   1701       7.4125      0.00000
   1702       7.4144      0.00000
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   1705       7.4328      0.00000
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   1708       7.6048      0.00000
   1709       7.6247      0.00000
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   1711       7.6424      0.00000
   1712       7.6629      0.00000
   1713       7.6659      0.00000
   1714       7.6822      0.00000
   1715       7.6909      0.00000
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   1717       7.7026      0.00000
   1718       7.7137      0.00000
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   1737       7.8398      0.00000
   1738       7.8461      0.00000
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   1755       8.1095      0.00000
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   1827       8.7317      0.00000
   1828       8.7391      0.00000
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   1890       9.3824      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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      2     -54.9333      1.00000
      3     -49.7691      1.00000
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     10     -49.7098      1.00000
     11     -49.7062      1.00000
     12     -49.7019      1.00000
     13     -49.7019      1.00000
     14     -49.7015      1.00000
     15     -49.6966      1.00000
     16     -49.6930      1.00000
     17     -49.6826      1.00000
     18     -49.6815      1.00000
     19     -49.6792      1.00000
     20     -49.6767      1.00000
     21     -49.6751      1.00000
     22     -49.6750      1.00000
     23     -49.6524      1.00000
     24     -49.6517      1.00000
     25     -49.6465      1.00000
     26     -49.6460      1.00000
     27     -49.6389      1.00000
     28     -49.6386      1.00000
     29     -49.6323      1.00000
     30     -49.6321      1.00000
     31     -49.6287      1.00000
     32     -49.6262      1.00000
     33     -49.6258      1.00000
     34     -49.6250      1.00000
     35     -49.6242      1.00000
     36     -49.6238      1.00000
     37     -49.6233      1.00000
     38     -49.6230      1.00000
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     40     -49.6224      1.00000
     41     -49.6222      1.00000
     42     -49.6215      1.00000
     43     -49.6156      1.00000
     44     -49.6150      1.00000
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     47     -49.6116      1.00000
     48     -49.6102      1.00000
     49     -49.6097      1.00000
     50     -49.6093      1.00000
     51     -49.6074      1.00000
     52     -49.6072      1.00000
     53     -49.6033      1.00000
     54     -49.6028      1.00000
     55     -49.6027      1.00000
     56     -49.6025      1.00000
     57     -49.6021      1.00000
     58     -49.6011      1.00000
     59     -49.5997      1.00000
     60     -49.5985      1.00000
     61     -49.5981      1.00000
     62     -49.5979      1.00000
     63     -49.5975      1.00000
     64     -49.5972      1.00000
     65     -49.5961      1.00000
     66     -49.5953      1.00000
     67     -49.5943      1.00000
     68     -49.5939      1.00000
     69     -49.5919      1.00000
     70     -49.5907      1.00000
     71     -49.5897      1.00000
     72     -49.5894      1.00000
     73     -49.5875      1.00000
     74     -49.5873      1.00000
     75     -49.5859      1.00000
     76     -49.5855      1.00000
     77     -49.5832      1.00000
     78     -49.5829      1.00000
     79     -49.5827      1.00000
     80     -49.5822      1.00000
     81     -49.5822      1.00000
     82     -49.5818      1.00000
     83     -49.5817      1.00000
     84     -49.5797      1.00000
     85     -49.5797      1.00000
     86     -49.5795      1.00000
     87     -49.5785      1.00000
     88     -49.5782      1.00000
     89     -49.5781      1.00000
     90     -49.5772      1.00000
     91     -49.5761      1.00000
     92     -49.5759      1.00000
     93     -49.5757      1.00000
     94     -49.5753      1.00000
     95     -49.5753      1.00000
     96     -49.5752      1.00000
     97     -49.5746      1.00000
     98     -49.5744      1.00000
     99     -49.5700      1.00000
    100     -49.5695      1.00000
    101     -49.5684      1.00000
    102     -49.5683      1.00000
    103     -49.5679      1.00000
    104     -49.5676      1.00000
    105     -49.5670      1.00000
    106     -49.5661      1.00000
    107     -49.5656      1.00000
    108     -49.5655      1.00000
    109     -49.5648      1.00000
    110     -49.5646      1.00000
    111     -49.5645      1.00000
    112     -49.5636      1.00000
    113     -49.5636      1.00000
    114     -49.5629      1.00000
    115     -49.5626      1.00000
    116     -49.5621      1.00000
    117     -49.5620      1.00000
    118     -49.5608      1.00000
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    120     -49.5602      1.00000
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    128     -49.5517      1.00000
    129     -49.5489      1.00000
    130     -49.5486      1.00000
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    132     -49.5484      1.00000
    133     -49.5476      1.00000
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    135     -49.5473      1.00000
    136     -49.5470      1.00000
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    138     -49.5459      1.00000
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    140     -49.5455      1.00000
    141     -49.5408      1.00000
    142     -49.5405      1.00000
    143     -49.5403      1.00000
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    149     -49.5366      1.00000
    150     -49.5356      1.00000
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    153     -49.5324      1.00000
    154     -49.5320      1.00000
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    159     -49.5292      1.00000
    160     -49.5285      1.00000
    161     -49.5272      1.00000
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    164     -49.5260      1.00000
    165     -49.5257      1.00000
    166     -49.5257      1.00000
    167     -49.5245      1.00000
    168     -49.5243      1.00000
    169     -49.5238      1.00000
    170     -49.5220      1.00000
    171     -49.5205      1.00000
    172     -49.5204      1.00000
    173     -49.5203      1.00000
    174     -49.5186      1.00000
    175     -49.5182      1.00000
    176     -49.5162      1.00000
    177     -49.5158      1.00000
    178     -49.5146      1.00000
    179     -49.5124      1.00000
    180     -49.5123      1.00000
    181     -49.5063      1.00000
    182     -49.5050      1.00000
    183     -49.4952      1.00000
    184     -49.4929      1.00000
    185     -49.4927      1.00000
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   1600       4.9671      0.00000
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   1632       6.5771      0.00000
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   1827       8.7331      0.00000
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   1890       9.3637      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9335      1.00000
      2     -54.9333      1.00000
      3     -49.7691      1.00000
      4     -49.7668      1.00000
      5     -49.7653      1.00000
      6     -49.7626      1.00000
      7     -49.7624      1.00000
      8     -49.7620      1.00000
      9     -49.7101      1.00000
     10     -49.7098      1.00000
     11     -49.7062      1.00000
     12     -49.7019      1.00000
     13     -49.7019      1.00000
     14     -49.7015      1.00000
     15     -49.6966      1.00000
     16     -49.6930      1.00000
     17     -49.6826      1.00000
     18     -49.6815      1.00000
     19     -49.6792      1.00000
     20     -49.6767      1.00000
     21     -49.6751      1.00000
     22     -49.6750      1.00000
     23     -49.6524      1.00000
     24     -49.6517      1.00000
     25     -49.6465      1.00000
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   1760       8.1626      0.00000
   1761       8.1781      0.00000
   1762       8.1913      0.00000
   1763       8.2059      0.00000
   1764       8.2077      0.00000
   1765       8.2227      0.00000
   1766       8.2350      0.00000
   1767       8.2444      0.00000
   1768       8.2574      0.00000
   1769       8.2617      0.00000
   1770       8.2656      0.00000
   1771       8.2756      0.00000
   1772       8.2855      0.00000
   1773       8.2953      0.00000
   1774       8.3010      0.00000
   1775       8.3130      0.00000
   1776       8.3191      0.00000
   1777       8.3338      0.00000
   1778       8.3400      0.00000
   1779       8.3466      0.00000
   1780       8.3502      0.00000
   1781       8.3564      0.00000
   1782       8.3695      0.00000
   1783       8.3796      0.00000
   1784       8.3883      0.00000
   1785       8.3926      0.00000
   1786       8.3987      0.00000
   1787       8.4015      0.00000
   1788       8.4101      0.00000
   1789       8.4176      0.00000
   1790       8.4239      0.00000
   1791       8.4316      0.00000
   1792       8.4332      0.00000
   1793       8.4413      0.00000
   1794       8.4514      0.00000
   1795       8.4534      0.00000
   1796       8.4591      0.00000
   1797       8.4662      0.00000
   1798       8.4728      0.00000
   1799       8.4797      0.00000
   1800       8.4844      0.00000
   1801       8.4931      0.00000
   1802       8.4953      0.00000
   1803       8.5005      0.00000
   1804       8.5104      0.00000
   1805       8.5284      0.00000
   1806       8.5362      0.00000
   1807       8.5437      0.00000
   1808       8.5513      0.00000
   1809       8.5623      0.00000
   1810       8.5647      0.00000
   1811       8.5683      0.00000
   1812       8.5783      0.00000
   1813       8.5959      0.00000
   1814       8.6026      0.00000
   1815       8.6105      0.00000
   1816       8.6201      0.00000
   1817       8.6329      0.00000
   1818       8.6432      0.00000
   1819       8.6549      0.00000
   1820       8.6625      0.00000
   1821       8.6711      0.00000
   1822       8.6854      0.00000
   1823       8.6862      0.00000
   1824       8.7024      0.00000
   1825       8.7128      0.00000
   1826       8.7214      0.00000
   1827       8.7254      0.00000
   1828       8.7383      0.00000
   1829       8.7486      0.00000
   1830       8.7630      0.00000
   1831       8.7683      0.00000
   1832       8.7747      0.00000
   1833       8.7890      0.00000
   1834       8.7947      0.00000
   1835       8.8125      0.00000
   1836       8.8275      0.00000
   1837       8.8379      0.00000
   1838       8.8490      0.00000
   1839       8.8527      0.00000
   1840       8.8653      0.00000
   1841       8.8740      0.00000
   1842       8.8822      0.00000
   1843       8.8917      0.00000
   1844       8.8978      0.00000
   1845       8.9065      0.00000
   1846       8.9125      0.00000
   1847       8.9234      0.00000
   1848       8.9391      0.00000
   1849       8.9459      0.00000
   1850       8.9608      0.00000
   1851       8.9614      0.00000
   1852       8.9709      0.00000
   1853       8.9829      0.00000
   1854       9.0000      0.00000
   1855       9.0063      0.00000
   1856       9.0192      0.00000
   1857       9.0286      0.00000
   1858       9.0332      0.00000
   1859       9.0385      0.00000
   1860       9.0516      0.00000
   1861       9.0628      0.00000
   1862       9.0736      0.00000
   1863       9.0801      0.00000
   1864       9.0893      0.00000
   1865       9.0968      0.00000
   1866       9.1062      0.00000
   1867       9.1130      0.00000
   1868       9.1267      0.00000
   1869       9.1280      0.00000
   1870       9.1379      0.00000
   1871       9.1464      0.00000
   1872       9.1557      0.00000
   1873       9.1674      0.00000
   1874       9.1694      0.00000
   1875       9.1768      0.00000
   1876       9.1887      0.00000
   1877       9.2048      0.00000
   1878       9.2111      0.00000
   1879       9.2211      0.00000
   1880       9.2379      0.00000
   1881       9.2441      0.00000
   1882       9.2579      0.00000
   1883       9.2652      0.00000
   1884       9.2803      0.00000
   1885       9.2886      0.00000
   1886       9.3100      0.00000
   1887       9.3171      0.00000
   1888       9.3294      0.00000
   1889       9.3444      0.00000
   1890       9.3620      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.774   0.013   0.011   6.330  -0.005  -0.004   0.001  -0.002
  0.013 -49.774   0.012  -0.005   6.330  -0.005  -0.007   0.018
  0.011   0.012 -49.775  -0.004  -0.005   6.331  -0.007   0.017
  6.330  -0.005  -0.004   4.600   0.001   0.001  -0.000   0.000
 -0.005   6.330  -0.005   0.001   4.600   0.001   0.000  -0.000
 -0.004  -0.005   6.331   0.001   0.001   4.600   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.769   0.013   0.010   6.329  -0.005  -0.004   0.001  -0.002
  0.013 -49.768   0.011  -0.005   6.328  -0.005  -0.008   0.020
  0.010   0.011 -49.769  -0.004  -0.005   6.329  -0.007   0.018
  6.329  -0.005  -0.004   4.604   0.001   0.001  -0.000   0.000
 -0.005   6.328  -0.005   0.001   4.604   0.001   0.000  -0.000
 -0.004  -0.005   6.329   0.001   0.001   4.604   0.000  -0.000
  0.001  -0.008  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.020   0.018   0.000  -0.000  -0.000 -10.952  45.558
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.010   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.061   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.010   0.009   0.802   0.012   0.010   0.014   0.003   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.003   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.028
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.280
    2        0.138   6.089   0.056   6.283
    3        0.137   6.088   0.055   6.280
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.057   6.284
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.057   6.284
    9        2.032   5.860   0.258   8.150
   10        2.032   5.861   0.260   8.153
   11        2.032   5.861   0.258   8.151
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.167
   18        2.033   5.862   0.269   8.164
   19        2.033   5.863   0.271   8.167
   20        2.033   5.862   0.269   8.164
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.264   8.158
   26        2.033   5.861   0.266   8.160
   27        2.033   5.861   0.264   8.158
   28        2.033   5.861   0.266   8.160
   29        2.033   5.863   0.269   8.165
   30        2.033   5.862   0.267   8.162
   31        2.033   5.863   0.269   8.165
   32        2.033   5.862   0.267   8.162
   33        2.034   5.867   0.277   8.178
   34        2.035   5.866   0.278   8.180
   35        2.034   5.867   0.277   8.178
   36        2.035   5.866   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.035   5.867   0.280   8.182
   39        2.036   5.867   0.280   8.182
   40        2.036   5.867   0.280   8.182
   41        2.038   5.868   0.296   8.202
   42        2.037   5.868   0.296   8.202
   43        2.038   5.868   0.297   8.202
   44        2.037   5.868   0.296   8.202
   45        2.037   5.869   0.299   8.205
   46        2.037   5.868   0.295   8.200
   47        2.037   5.869   0.299   8.205
   48        2.037   5.868   0.294   8.199
   49        2.037   5.868   0.290   8.195
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.290   8.195
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.037   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.037   5.868   0.289   8.193
   57        2.036   5.867   0.287   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.287   8.191
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.292   8.198
   62        2.036   5.867   0.288   8.191
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.288   8.191
   65        0.328   6.403   5.796  12.527
   66        0.328   6.401   5.798  12.527
   67        0.328   6.403   5.796  12.527
   68        0.328   6.402   5.798  12.528
   69        0.328   6.402   5.796  12.527
   70        0.323   6.393   5.815  12.531
   71        0.328   6.402   5.796  12.527
   72        0.323   6.393   5.815  12.531
   73        0.328   6.403   5.794  12.526
   74        0.323   6.394   5.810  12.528
   75        0.328   6.403   5.794  12.526
   76        0.324   6.395   5.810  12.528
   77        0.329   6.404   5.795  12.527
   78        0.329   6.404   5.795  12.528
   79        0.329   6.404   5.795  12.527
   80        0.329   6.404   5.795  12.528
   81        0.326   6.399   5.816  12.541
   82        0.330   6.406   5.800  12.537
   83        0.326   6.399   5.816  12.541
   84        0.330   6.406   5.800  12.537
   85        0.330   6.406   5.800  12.536
   86        0.330   6.406   5.800  12.535
   87        0.330   6.406   5.800  12.536
   88        0.330   6.406   5.800  12.535
   89        0.319   6.387   5.813  12.519
   90        0.327   6.401   5.793  12.520
   91        0.319   6.387   5.813  12.519
   92        0.327   6.401   5.793  12.520
   93        0.326   6.400   5.792  12.518
   94        0.326   6.400   5.791  12.517
   95        0.326   6.400   5.792  12.518
   96        0.326   6.400   5.791  12.517
   97        0.325   6.395   5.793  12.513
   98        0.324   6.395   5.795  12.514
   99        0.325   6.395   5.793  12.513
  100        0.324   6.394   5.795  12.513
  101        0.324   6.393   5.796  12.513
  102        0.324   6.394   5.796  12.513
  103        0.324   6.393   5.796  12.513
  104        0.324   6.394   5.796  12.514
  105        0.328   6.403   5.801  12.532
  106        0.328   6.403   5.796  12.527
  107        0.328   6.403   5.801  12.532
  108        0.328   6.403   5.796  12.527
  109        0.328   6.404   5.803  12.535
  110        0.328   6.403   5.796  12.527
  111        0.328   6.404   5.803  12.535
  112        0.328   6.403   5.796  12.527
  113        0.322   6.390   5.786  12.498
  114        0.320   6.386   5.796  12.501
  115        0.322   6.390   5.787  12.499
  116        0.320   6.386   5.796  12.502
  117        0.323   6.390   5.787  12.500
  118        0.320   6.385   5.794  12.499
  119        0.323   6.390   5.787  12.500
  120        0.319   6.384   5.794  12.498
  121        0.323   6.390   5.788  12.501
  122        0.322   6.390   5.787  12.500
  123        0.323   6.390   5.789  12.501
  124        0.323   6.390   5.787  12.500
  125        0.317   6.380   5.803  12.500
  126        0.323   6.391   5.790  12.504
  127        0.317   6.380   5.802  12.499
  128        0.323   6.391   5.790  12.503
  129        0.353   0.446   0.000   0.799
  130        0.353   0.446   0.000   0.799
  131        0.353   0.446   0.000   0.799
  132        0.353   0.446   0.000   0.799
  133        0.353   0.446   0.000   0.800
  134        0.353   0.445   0.000   0.798
  135        0.353   0.447   0.000   0.800
  136        0.353   0.445   0.000   0.798
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.350   0.438   0.000   0.789
  142        0.351   0.439   0.000   0.789
  143        0.350   0.438   0.000   0.789
  144        0.351   0.439   0.000   0.789
  145        0.353   0.445   0.000   0.797
  146        0.353   0.445   0.000   0.797
  147        0.353   0.445   0.000   0.798
  148        0.352   0.445   0.000   0.797
  149        0.353   0.445   0.000   0.798
  150        0.352   0.445   0.000   0.797
  151        0.353   0.446   0.000   0.799
  152        0.353   0.446   0.000   0.799
  153        0.353   0.446   0.000   0.799
  154        0.353   0.446   0.000   0.799
  155        0.354   0.447   0.000   0.801
  156        0.353   0.446   0.000   0.799
  157        0.354   0.447   0.000   0.801
  158        0.353   0.446   0.000   0.799
  159        1.548   3.414   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.414   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.420   0.000   4.968
  165        1.548   3.417   0.000   4.964
  166        1.548   3.420   0.000   4.968
  167        1.553   3.429   0.000   4.982
  168        1.553   3.428   0.000   4.981
  169        1.553   3.429   0.000   4.982
  170        1.553   3.428   0.000   4.981
  171        1.553   3.430   0.000   4.983
  172        1.553   3.428   0.000   4.981
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.017
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.017
  179        1.564   3.452   0.000   5.016
  180        1.563   3.454   0.000   5.017
  181        1.564   3.452   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.519   0.000   5.077
  184        1.558   3.520   0.000   5.078
  185        1.558   3.519   0.000   5.077
  186        1.558   3.520   0.000   5.078
  187        1.558   3.522   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.522   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.446   0.000   5.009
  193        1.562   3.448   0.000   5.010
  194        1.562   3.447   0.000   5.009
  195        1.562   3.448   0.000   5.010
  196        1.562   3.447   0.000   5.009
  197        1.562   3.448   0.000   5.010
  198        1.562   3.447   0.000   5.009
  199        1.557   3.516   0.000   5.072
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.072
  202        1.557   3.515   0.000   5.072
  203        1.557   3.515   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.515   0.000   5.072
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.078
  208        1.558   3.521   0.000   5.080
  209        1.559   3.519   0.000   5.078
  210        1.558   3.522   0.000   5.080
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.080
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.080
  215        1.570   3.470   0.000   5.040
  216        1.558   3.519   0.000   5.076
  217        1.570   3.470   0.000   5.041
  218        1.558   3.519   0.000   5.076
  219        1.558   3.520   0.000   5.078
  220        1.558   3.519   0.000   5.077
  221        1.558   3.520   0.000   5.078
  222        1.558   3.519   0.000   5.077
  223        1.556   3.514   0.000   5.070
  224        1.556   3.512   0.000   5.068
  225        1.556   3.514   0.000   5.070
  226        1.556   3.512   0.000   5.068
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.510   0.000   5.066
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.074
  232        1.557   3.516   0.000   5.073
  233        1.557   3.518   0.000   5.074
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.015
  240        1.564   3.452   0.000   5.016
  241        1.564   3.452   0.000   5.015
  242        1.564   3.452   0.000   5.016
  243        1.563   3.452   0.000   5.015
  244        1.564   3.454   0.000   5.017
  245        1.563   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.017
  247        1.558   3.524   0.000   5.082
  248        1.558   3.522   0.000   5.080
  249        1.558   3.523   0.000   5.082
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.521   0.000   5.079
  253        1.558   3.523   0.000   5.081
  254        1.558   3.521   0.000   5.080
  255        1.562   3.450   0.000   5.013
  256        1.562   3.449   0.000   5.011
  257        1.562   3.451   0.000   5.013
  258        1.562   3.449   0.000   5.011
  259        1.562   3.452   0.000   5.014
  260        1.562   3.450   0.000   5.012
  261        1.562   3.452   0.000   5.014
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.074
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.078
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.010
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.011
  282        1.558   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.456   0.000   5.013
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.013
  287        1.562   3.441   0.000   5.003
  288        1.562   3.441   0.000   5.003
  289        1.562   3.441   0.000   5.003
  290        1.562   3.441   0.000   5.003
  291        1.562   3.438   0.000   5.000
  292        1.562   3.441   0.000   5.003
  293        1.562   3.438   0.000   5.001
  294        1.562   3.441   0.000   5.004
  295        1.558   3.512   0.000   5.069
  296        1.558   3.513   0.000   5.070
  297        1.558   3.512   0.000   5.069
  298        1.558   3.513   0.000   5.070
  299        1.558   3.513   0.000   5.070
  300        1.558   3.513   0.000   5.070
  301        1.558   3.513   0.000   5.070
  302        1.558   3.513   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.518   0.000   5.076
  306        1.557   3.520   0.000   5.078
  307        1.557   3.525   0.000   5.082
  308        1.557   3.521   0.000   5.078
  309        1.557   3.525   0.000   5.082
  310        1.557   3.521   0.000   5.078
  311        1.557   3.450   0.000   5.007
  312        1.557   3.452   0.000   5.009
  313        1.557   3.450   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.451   0.000   5.008
  317        1.557   3.452   0.000   5.009
  318        1.557   3.451   0.000   5.007
  319        1.563   3.447   0.000   5.010
  320        1.563   3.442   0.000   5.005
  321        1.563   3.448   0.000   5.010
  322        1.563   3.443   0.000   5.005
  323        1.563   3.443   0.000   5.006
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.005
  326        1.563   3.443   0.000   5.006
  327        1.558   3.512   0.000   5.070
  328        1.558   3.512   0.000   5.070
  329        1.558   3.512   0.000   5.070
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.047
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.510   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.510   0.000   5.062
  348        1.552   3.510   0.000   5.063
  349        1.552   3.510   0.000   5.062
  350        1.552   3.510   0.000   5.063
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.065
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.070
  360        1.558   3.512   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.512   0.000   5.069
  363        1.570   3.467   0.000   5.037
  364        1.558   3.512   0.000   5.069
  365        1.570   3.467   0.000   5.037
  366        1.558   3.512   0.000   5.069
  367        2.260   6.286   1.996  10.543
  368        2.260   6.286   1.997  10.544
--------------------------------------------------
tot        475.0921537.657 391.0392403.788
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.022
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.022
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.777   3.871
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.777   3.871
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.789   3.883
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.834   3.929
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.929
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.782   3.876
   82        0.017   0.077   3.826   3.920
   83        0.018   0.075   3.782   3.876
   84        0.017   0.077   3.826   3.920
   85        0.017   0.077   3.826   3.920
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.920
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.775   3.865
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.865
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.836   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.836   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.829   3.925
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.837   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.850   3.954
  116        0.022   0.081   3.833   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.936
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.346   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.346   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.341
  193        0.013   0.328   0.000   0.342
  194        0.013   0.329   0.000   0.341
  195        0.013   0.329   0.000   0.342
  196        0.013   0.329   0.000   0.342
  197        0.013   0.329   0.000   0.342
  198        0.013   0.329   0.000   0.342
  199        0.008   0.178   0.000   0.186
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.192   0.000   0.199
  208        0.008   0.182   0.000   0.190
  209        0.007   0.192   0.000   0.199
  210        0.008   0.182   0.000   0.189
  211        0.008   0.183   0.000   0.191
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.191
  214        0.008   0.183   0.000   0.191
  215        0.007   0.108   0.000   0.115
  216        0.008   0.178   0.000   0.185
  217        0.007   0.108   0.000   0.115
  218        0.008   0.178   0.000   0.185
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.175
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.170   0.000   0.177
  228        0.007   0.165   0.000   0.172
  229        0.007   0.170   0.000   0.177
  230        0.007   0.165   0.000   0.172
  231        0.007   0.173   0.000   0.180
  232        0.007   0.174   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.174   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.175   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.175   0.000   0.182
  239        0.014   0.342   0.000   0.355
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.355
  242        0.014   0.344   0.000   0.358
  243        0.013   0.337   0.000   0.350
  244        0.014   0.342   0.000   0.356
  245        0.013   0.336   0.000   0.350
  246        0.014   0.342   0.000   0.356
  247        0.008   0.176   0.000   0.184
  248        0.008   0.181   0.000   0.189
  249        0.008   0.176   0.000   0.184
  250        0.008   0.181   0.000   0.189
  251        0.008   0.180   0.000   0.188
  252        0.008   0.183   0.000   0.190
  253        0.008   0.180   0.000   0.188
  254        0.008   0.183   0.000   0.190
  255        0.013   0.331   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.330   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.184
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.184
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.180
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.181
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.175   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.321   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.321   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.318   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.318   0.000   0.331
  287        0.013   0.337   0.000   0.350
  288        0.013   0.337   0.000   0.350
  289        0.013   0.337   0.000   0.350
  290        0.013   0.337   0.000   0.350
  291        0.012   0.327   0.000   0.339
  292        0.013   0.336   0.000   0.349
  293        0.012   0.327   0.000   0.339
  294        0.013   0.336   0.000   0.349
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.183
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.183
  307        0.007   0.169   0.000   0.177
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.177
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.329
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.329
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.353
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.353
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.354
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.354
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.184
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.008   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.113
  336        0.007   0.172   0.000   0.180
  337        0.006   0.107   0.000   0.113
  338        0.007   0.172   0.000   0.180
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.175   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.175   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.184
  356        0.007   0.177   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.177   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.007   0.183   0.000   0.191
  361        0.007   0.180   0.000   0.188
  362        0.007   0.183   0.000   0.191
  363        0.007   0.115   0.000   0.121
  364        0.008   0.181   0.000   0.189
  365        0.007   0.115   0.000   0.121
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.872 246.086 298.345
 
    FORLOC:  cpu time    0.5069: real time    0.5068
    FORNL :  cpu time  918.4464: real time  918.8673
    STRESS:  cpu time  865.2685: real time  866.0687
    FORCOR:  cpu time    1.4728: real time    1.4779
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9068.40679  9068.40679  9068.40679
  Ewald  -56761.49216-56990.78220-56998.64916  -570.51615  -787.80684  -738.53299
  Hartree 41238.84702 41099.94780 40885.78617  -330.24391  -586.18423  -514.09077
  E(xc)  -15306.63663-15307.62974-15305.89029    -0.83263    -0.82645    -0.91479
  Local  -26580.04946-26205.52049-25986.31039   893.22038  1372.67057  1249.97801
  n-local -8762.03384 -8766.39307 -8762.02263     0.00504     2.86784     0.49274
  augment 12432.19711 12425.88912 12432.00855     0.76873    -1.40518    -1.83398
  Kinetic 44670.86926 44676.11052 44666.82427     7.82571     0.71686     4.98397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10808     0.02873     0.15331     0.22718     0.03258     0.08220
  in kB       0.02970     0.00790     0.04213     0.06243     0.00895     0.02259
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5830.31
      direct lattice vectors                 reciprocal lattice vectors
    18.011148151 -0.063629818 -0.102437457     0.055523683  0.000199982  0.000317869
    -0.063950646 17.945420071 -0.119518707     0.000198983  0.055727702  0.000370590
    -0.102846704 -0.119598737 18.039944991     0.000316602  0.000370344  0.055436802

  length of vectors
    18.011551846 17.945932016 18.040634595     0.055524953  0.055729289  0.055438943


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.572E+02 0.113E+03   -.152E+03 -.574E+02 -.111E+03   -.161E+01 0.147E+00 -.172E+01
   0.158E+03 0.544E+02 0.961E+02   -.156E+03 -.546E+02 -.944E+02   -.179E+01 0.258E+00 -.169E+01
   0.154E+03 0.573E+02 0.113E+03   -.152E+03 -.574E+02 -.111E+03   -.162E+01 0.151E+00 -.172E+01
   0.158E+03 0.546E+02 0.960E+02   -.156E+03 -.549E+02 -.943E+02   -.179E+01 0.256E+00 -.169E+01
   0.141E+03 0.551E+02 0.127E+03   -.139E+03 -.555E+02 -.125E+03   -.173E+01 0.391E+00 -.181E+01
   0.139E+03 0.624E+02 0.729E+02   -.137E+03 -.624E+02 -.709E+02   -.201E+01 -.254E-02 -.195E+01
   0.141E+03 0.555E+02 0.127E+03   -.139E+03 -.559E+02 -.125E+03   -.173E+01 0.384E+00 -.180E+01
   0.138E+03 0.626E+02 0.729E+02   -.136E+03 -.626E+02 -.710E+02   -.199E+01 0.315E-02 -.195E+01
   -.815E+02 -.658E+02 0.154E+03   0.803E+02 0.642E+02 -.152E+03   0.114E+01 0.157E+01 -.222E+01
   -.798E+02 -.729E+02 0.895E+02   0.785E+02 0.712E+02 -.872E+02   0.131E+01 0.166E+01 -.233E+01
   -.812E+02 -.660E+02 0.155E+03   0.800E+02 0.644E+02 -.152E+03   0.114E+01 0.157E+01 -.222E+01
   -.797E+02 -.737E+02 0.894E+02   0.783E+02 0.720E+02 -.871E+02   0.131E+01 0.166E+01 -.233E+01
   -.941E+02 -.675E+02 0.137E+03   0.930E+02 0.658E+02 -.135E+03   0.114E+01 0.168E+01 -.227E+01
   -.936E+02 -.659E+02 0.118E+03   0.924E+02 0.643E+02 -.115E+03   0.122E+01 0.159E+01 -.221E+01
   -.944E+02 -.675E+02 0.137E+03   0.932E+02 0.658E+02 -.135E+03   0.114E+01 0.168E+01 -.227E+01
   -.939E+02 -.660E+02 0.118E+03   0.927E+02 0.644E+02 -.115E+03   0.122E+01 0.159E+01 -.221E+01
   -.105E+03 0.160E+03 -.942E+02   0.103E+03 -.158E+03 0.938E+02   0.210E+01 -.175E+01 0.332E+00
   -.128E+03 0.122E+03 -.688E+02   0.126E+03 -.120E+03 0.683E+02   0.214E+01 -.213E+01 0.563E+00
   -.106E+03 0.160E+03 -.939E+02   0.104E+03 -.159E+03 0.936E+02   0.211E+01 -.175E+01 0.329E+00
   -.128E+03 0.122E+03 -.689E+02   0.126E+03 -.120E+03 0.684E+02   0.214E+01 -.213E+01 0.562E+00
   -.140E+03 0.126E+03 -.797E+02   0.138E+03 -.124E+03 0.791E+02   0.205E+01 -.225E+01 0.689E+00
   -.135E+03 0.124E+03 -.746E+02   0.133E+03 -.122E+03 0.739E+02   0.213E+01 -.214E+01 0.663E+00
   -.140E+03 0.126E+03 -.798E+02   0.138E+03 -.124E+03 0.791E+02   0.205E+01 -.225E+01 0.687E+00
   -.135E+03 0.124E+03 -.746E+02   0.133E+03 -.122E+03 0.740E+02   0.213E+01 -.214E+01 0.662E+00
   0.166E+03 -.482E+02 -.137E+03   -.164E+03 0.468E+02 0.134E+03   -.131E+01 0.139E+01 0.216E+01
   0.159E+03 -.450E+02 -.130E+03   -.158E+03 0.438E+02 0.128E+03   -.159E+01 0.122E+01 0.208E+01
   0.166E+03 -.489E+02 -.137E+03   -.164E+03 0.475E+02 0.134E+03   -.131E+01 0.139E+01 0.216E+01
   0.159E+03 -.453E+02 -.130E+03   -.158E+03 0.441E+02 0.128E+03   -.159E+01 0.123E+01 0.209E+01
   0.120E+03 -.667E+02 -.156E+03   -.118E+03 0.658E+02 0.154E+03   -.144E+01 0.878E+00 0.194E+01
   0.149E+03 -.425E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.161E+01 0.124E+01 0.207E+01
   0.120E+03 -.668E+02 -.156E+03   -.118E+03 0.660E+02 0.155E+03   -.144E+01 0.880E+00 0.194E+01
   0.149E+03 -.426E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.161E+01 0.124E+01 0.207E+01
   0.113E+03 0.804E+02 0.109E+03   -.112E+03 -.796E+02 -.108E+03   -.108E+01 -.886E+00 -.790E+00
   0.681E+02 0.930E+02 0.817E+02   -.666E+02 -.918E+02 -.807E+02   -.150E+01 -.117E+01 -.960E+00
   0.113E+03 0.799E+02 0.109E+03   -.112E+03 -.790E+02 -.108E+03   -.108E+01 -.889E+00 -.785E+00
   0.682E+02 0.928E+02 0.816E+02   -.667E+02 -.917E+02 -.807E+02   -.150E+01 -.117E+01 -.958E+00
   0.386E+02 0.905E+02 0.943E+02   -.368E+02 -.893E+02 -.933E+02   -.172E+01 -.118E+01 -.100E+01
   0.519E+02 0.926E+02 0.840E+02   -.504E+02 -.914E+02 -.830E+02   -.150E+01 -.115E+01 -.986E+00
   0.383E+02 0.908E+02 0.943E+02   -.366E+02 -.896E+02 -.933E+02   -.172E+01 -.118E+01 -.100E+01
   0.517E+02 0.928E+02 0.839E+02   -.502E+02 -.917E+02 -.829E+02   -.150E+01 -.115E+01 -.985E+00
   -.608E+02 -.178E+03 0.128E+03   0.600E+02 0.177E+03 -.126E+03   0.853E+00 0.183E+01 -.188E+01
   -.732E+02 -.182E+03 0.115E+03   0.726E+02 0.181E+03 -.113E+03   0.617E+00 0.182E+01 -.178E+01
   -.605E+02 -.179E+03 0.128E+03   0.596E+02 0.177E+03 -.126E+03   0.852E+00 0.184E+01 -.188E+01
   -.731E+02 -.183E+03 0.115E+03   0.725E+02 0.181E+03 -.113E+03   0.617E+00 0.182E+01 -.178E+01
   -.148E+03 -.164E+03 0.145E+03   0.148E+03 0.163E+03 -.143E+03   0.270E+00 0.159E+01 -.167E+01
   -.914E+02 -.184E+03 0.115E+03   0.908E+02 0.182E+03 -.114E+03   0.625E+00 0.186E+01 -.180E+01
   -.148E+03 -.164E+03 0.145E+03   0.148E+03 0.162E+03 -.143E+03   0.270E+00 0.159E+01 -.168E+01
   -.915E+02 -.184E+03 0.115E+03   0.909E+02 0.182E+03 -.114E+03   0.626E+00 0.186E+01 -.180E+01
   -.847E+02 0.137E+03 -.616E+02   0.832E+02 -.135E+03 0.611E+02   0.148E+01 -.224E+01 0.480E+00
   -.914E+02 0.138E+03 -.964E+02   0.900E+02 -.136E+03 0.960E+02   0.144E+01 -.226E+01 0.439E+00
   -.846E+02 0.137E+03 -.616E+02   0.831E+02 -.134E+03 0.611E+02   0.148E+01 -.224E+01 0.481E+00
   -.912E+02 0.138E+03 -.966E+02   0.898E+02 -.135E+03 0.962E+02   0.144E+01 -.226E+01 0.435E+00
   -.131E+03 0.136E+03 -.528E+02   0.129E+03 -.134E+03 0.523E+02   0.135E+01 -.240E+01 0.511E+00
   -.119E+03 0.138E+03 -.106E+03   0.117E+03 -.135E+03 0.105E+03   0.128E+01 -.213E+01 0.539E+00
   -.131E+03 0.137E+03 -.526E+02   0.129E+03 -.135E+03 0.521E+02   0.135E+01 -.240E+01 0.508E+00
   -.119E+03 0.138E+03 -.106E+03   0.117E+03 -.136E+03 0.105E+03   0.127E+01 -.213E+01 0.543E+00
   0.793E+02 -.125E+03 -.114E+03   -.781E+02 0.125E+03 0.112E+03   -.117E+01 0.771E+00 0.221E+01
   0.641E+02 -.125E+03 -.166E+03   -.629E+02 0.125E+03 0.164E+03   -.114E+01 0.489E+00 0.226E+01
   0.792E+02 -.125E+03 -.113E+03   -.780E+02 0.124E+03 0.111E+03   -.117E+01 0.770E+00 0.220E+01
   0.640E+02 -.125E+03 -.167E+03   -.628E+02 0.125E+03 0.164E+03   -.115E+01 0.491E+00 0.226E+01
   0.340E+02 -.127E+03 -.128E+03   -.327E+02 0.126E+03 0.125E+03   -.132E+01 0.664E+00 0.215E+01
   0.410E+02 -.130E+03 -.157E+03   -.397E+02 0.130E+03 0.155E+03   -.132E+01 0.733E+00 0.213E+01
   0.342E+02 -.126E+03 -.128E+03   -.329E+02 0.126E+03 0.125E+03   -.132E+01 0.669E+00 0.215E+01
   0.412E+02 -.130E+03 -.157E+03   -.399E+02 0.129E+03 0.155E+03   -.132E+01 0.737E+00 0.213E+01
   0.134E+03 -.878E+02 0.173E+01   -.133E+03 0.884E+02 -.292E+01   -.891E+00 -.696E+00 0.120E+01
   0.153E+03 -.863E+02 -.242E+02   -.152E+03 0.869E+02 0.229E+02   -.100E+01 -.657E+00 0.126E+01
   0.134E+03 -.878E+02 0.182E+01   -.134E+03 0.885E+02 -.301E+01   -.891E+00 -.693E+00 0.120E+01
   0.154E+03 -.866E+02 -.241E+02   -.153E+03 0.873E+02 0.228E+02   -.100E+01 -.662E+00 0.126E+01
   0.113E+03 -.892E+02 0.131E+02   -.111E+03 0.899E+02 -.144E+02   -.110E+01 -.728E+00 0.126E+01
   0.289E+02 -.100E+03 -.105E+03   -.263E+02 0.995E+02 0.105E+03   -.258E+01 0.447E+00 -.188E+00
   0.112E+03 -.887E+02 0.131E+02   -.111E+03 0.894E+02 -.144E+02   -.110E+01 -.718E+00 0.126E+01
   0.285E+02 -.994E+02 -.105E+03   -.259E+02 0.989E+02 0.105E+03   -.259E+01 0.462E+00 -.193E+00
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   0.290E+02 -.355E+02 0.422E+01   -.290E+02 0.356E+02 -.420E+01   0.462E-01 -.379E-01 -.822E-01
   0.288E+02 -.349E+02 0.397E+01   -.288E+02 0.350E+02 -.394E+01   0.336E-01 -.337E-01 -.779E-01
 -----------------------------------------------------------------------------------------------
   0.469E+02 0.348E+02 0.337E+02   -.169E-11 0.192E-12 -.404E-12   -.470E+02 -.348E+02 -.342E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34377      1.41090      1.36299        -0.001252      0.005720     -0.004695
      1.28248      1.34424     10.38498         0.013810     -0.004736      0.002370
      1.31216     10.38348      1.30339        -0.007936      0.005908     -0.007576
      1.25081     10.31701     10.32511         0.006283     -0.007233      0.004784
     10.35398      1.36831      1.29071         0.004446     -0.003975      0.002036
     10.29294      1.31779     10.34303         0.006213     -0.002252     -0.004088
     10.32189     10.34130      1.23093         0.008040     -0.004162      0.006320
     10.26043     10.29060     10.28310         0.024458      0.000862     -0.006732
      7.64983      7.68976      1.26291         0.002799     -0.004899      0.009909
      7.60623      7.61753     10.32700         0.001673     -0.006968     -0.003928
      7.61838     16.66265      1.20344        -0.002692     -0.002847      0.005800
      7.57473     16.58935     10.26722        -0.002607      0.005757      0.001931
     16.66102      7.64920      1.23414        -0.004307     -0.003035      0.007891
     16.62647      7.58585     10.26112        -0.002174      0.000501      0.000794
     16.62846     16.62224      1.17446        -0.002479     -0.003697      0.007104
     16.59404     16.55851     10.20136        -0.001897      0.003126      0.004702
      7.70043      1.20885      7.60082        -0.008860     -0.005260      0.006303
      7.69341      1.24620     16.60214         0.003762      0.002412     -0.001448
      7.66788     10.18194      7.54140         0.007767     -0.018218     -0.000851
      7.66082     10.21922     16.54213         0.004541     -0.000903      0.000827
     16.74354      1.26604      7.53729         0.002748      0.000595      0.001452
     16.69767      1.21424     16.55867        -0.001389      0.004215     -0.003774
     16.71241     10.23905      7.47732        -0.000013     -0.003072      0.000553
     16.66622     10.18690     16.49879        -0.002811      0.004667     -0.002191
      1.37500      7.60691      7.74002        -0.004437     -0.008937     -0.002099
      1.31475      7.54807     16.75590         0.003085     -0.005065      0.000766
      1.34294     16.57887      7.68050        -0.000699      0.000185     -0.001552
      1.28254     16.52054     16.69628         0.002970     -0.003017     -0.001327
     10.41599      7.66735      7.70314         0.009764     -0.004290     -0.008328
     10.32413      7.51437     16.70201         0.004707     -0.001191      0.008580
     10.38400     16.64053      7.64378         0.009038      0.001449     -0.004521
     10.29218     16.48727     16.64190         0.004414     -0.000299      0.002752
      5.66269      5.84023      5.81705         0.003618      0.003678      0.005471
      5.71922      5.72395     14.83687         0.003393      0.002040      0.006071
      5.63116     14.81186      5.75733        -0.005646      0.008320     -0.000973
      5.68749     14.69652     14.77729         0.000806      0.004388      0.005821
     14.78704      5.74640      5.76380        -0.003327      0.001502      0.000382
     14.73154      5.69107     14.78714        -0.003090      0.000215      0.005256
     14.75508     14.71988      5.70377         0.000471     -0.002272      0.001070
     14.69939     14.66434     14.72707        -0.002417     -0.000061      0.004064
      3.03441      3.15408      5.79212        -0.000689      0.002214      0.003209
      2.98687      3.09252     14.81257        -0.003038      0.001584      0.001265
      3.00276     12.12689      5.73283        -0.005540      0.001271     -0.007465
      2.95510     12.06521     14.75299        -0.003876      0.003806      0.005195
     12.14447      3.07002      5.73495         0.004704     -0.001243      0.011626
     12.00140      3.05881     14.76699        -0.002020      0.003023      0.000882
     12.11190     12.04373      5.67475         0.002578     -0.010235      0.002382
     11.96914     12.03229     14.70715        -0.001442      0.001546      0.003437
      3.12820      5.71372      3.01464         0.004350      0.002039     -0.002358
      3.09281      5.63991     12.04887        -0.001187     -0.003877     -0.005152
      3.09615     14.68587      2.95499         0.003524     -0.000613     -0.003400
      3.06087     14.61195     11.98890        -0.001857      0.004436      0.000974
     12.16212      5.65531      2.97426        -0.009486     -0.000405     -0.001395
     12.10283      5.63539     12.02732         0.002158     -0.001113     -0.001554
     12.13021     14.62826      2.91481        -0.002383     -0.007895     -0.001991
     12.07087     14.60852     11.96753         0.005300      0.000873      0.001763
      5.82703      3.08036      3.19892         0.005667      0.004493      0.001794
      5.78145      2.97460     12.26007        -0.001511     -0.004538     -0.001031
      5.79460     12.05320      3.13881         0.004427     -0.000755     -0.003141
      5.74919     11.94767     12.19997         0.002166     -0.003996      0.011410
     14.85971      3.01407      3.13673        -0.004213      0.003752      0.000998
     14.79169      2.96927     12.17301        -0.000717     -0.001237      0.002987
     14.82787     11.98768      3.07691        -0.008856     -0.000519      0.000558
     14.76001     11.94250     12.11345         0.000655      0.000592      0.007199
      2.06824      4.33615     17.97633        -0.008965      0.003672      0.012361
      2.10420      4.39834      8.96655         0.014833     -0.009024     -0.000111
      2.03627     13.30894     17.91654        -0.008876      0.000624      0.009697
      2.07256     13.37054      8.90664         0.005705     -0.004645      0.000746
     11.07408      4.29716     17.93003        -0.001694      0.007176      0.006760
     11.15960      4.35868      8.96200        -0.007518      0.031640     -0.002149
     11.04206     13.27096     17.87046         0.003605     -0.001659      0.008594
     11.12645     13.33250      8.90205         0.001320      0.015284      0.003921
      6.75630      4.48928     -0.02444         0.011086      0.005623     -0.016418
      6.66857      4.41029      9.04919         0.000336      0.013226     -0.023712
      6.72470     13.46248     -0.08376         0.014525      0.002820     -0.011896
      6.63623     13.38269      8.98962         0.001204      0.017552     -0.024118
     15.75850      4.45015     -0.07887         0.002543     -0.010096     -0.002564
     15.71954      4.38338      8.94863        -0.021630      0.001925     -0.019605
     15.72694     13.42334     -0.13888         0.003323     -0.016937     -0.003836
     15.68760     13.35688      8.88849        -0.020973     -0.001074     -0.020933
      8.95944      2.15613      4.31605        -0.006017      0.008117      0.004418
      8.89608      2.12328     13.38753         0.000625     -0.005732      0.018344
      8.92669     11.12978      4.25658         0.004877     -0.007995      0.012954
      8.86349     11.09639     13.32742         0.006018     -0.014199      0.022757
     17.95611      2.15256      4.31291        -0.005001      0.019050      0.020447
     17.90156      2.08121     13.33580         0.005587      0.007899      0.025968
     17.92460     11.12498      4.25311        -0.006518      0.019491      0.017945
     17.86992     11.05384     13.27586         0.002480      0.011324      0.026142
      8.94518      6.66418      4.38142        -0.007805      0.002723     -0.003046
      8.89844      6.56197     13.45380         0.007875      0.009155      0.010497
      8.91375     15.63682      4.32152        -0.019079     -0.003731     -0.007735
      8.86659     15.53449     13.39395         0.001895      0.011035      0.011681
     17.95025      6.59112      4.37655        -0.005807     -0.004595     -0.011329
     17.90178      6.53776     13.39714         0.004471     -0.014185     -0.007244
     17.91817     15.56335      4.31674        -0.006181     -0.005775     -0.014465
     17.86968     15.51016     13.33710         0.006850     -0.011663     -0.007510
      4.39836      8.91535      2.14950         0.006509      0.003427      0.006892
      4.34651      8.83201     11.14195        -0.003799      0.008201      0.006578
      4.36672     17.88744      2.08925         0.010602      0.007366      0.007215
      4.31490     17.80346     11.08217        -0.012064      0.018003      0.004151
     13.39514      8.86072      2.10159        -0.001389      0.013768     -0.007530
     13.35681      8.82760     11.08881         0.015271      0.004096     -0.008309
     13.36278     17.83320      2.04222         0.005844      0.010098     -0.011104
     13.32495     17.80029     11.02882         0.012012      0.007154     -0.000735
      4.48089      8.93826      6.67094        -0.027455     -0.026776     -0.013420
      4.44209      8.86640     15.68273        -0.026496     -0.015899     -0.003851
      4.51274     -0.03594      6.73034        -0.020954     -0.020260     -0.012896
      4.47428     -0.10663     15.74276        -0.029002     -0.012590     -0.008262
     13.50694      8.87014      6.60957        -0.003187     -0.003707     -0.011235
     13.44525      8.82672     15.63156        -0.022298     -0.005143      0.003801
     13.47422     17.84261      6.54970         0.005925      0.002613     -0.004267
     13.47697     -0.14625     15.69173        -0.021812     -0.004932     -0.000102
      4.46609      2.19806      0.00806        -0.009338      0.006500     -0.022435
      4.38368      2.14215      9.04139        -0.012108     -0.008430     -0.017338
      4.43414     11.17091     -0.05159        -0.008885      0.008428     -0.021165
      4.35179     11.11550      8.98209        -0.014618     -0.012645     -0.019698
     13.46920      2.15095     -0.03891        -0.002193      0.013596     -0.019496
     13.41483      2.11038      8.97116         0.015380     -0.010623     -0.008207
     13.43735     11.12428     -0.09924         0.003138      0.010572     -0.016082
     13.38268     11.08383      8.91130         0.009143     -0.011821     -0.012607
      2.17870     -0.03618      4.47289         0.001599      0.012921     -0.021002
      2.14145     -0.09928     13.48392        -0.011791      0.001176     -0.006017
      2.14716      8.93685      4.41355        -0.002297      0.008347     -0.024474
      2.10978      8.87366     13.42397        -0.015091      0.001194     -0.002048
     11.10482     17.84453      4.29919         0.017476     -0.001474     -0.017016
     11.14263     -0.12207     13.43580        -0.005350     -0.002810     -0.003431
     11.13722      8.87244      4.35896         0.020740     -0.005240     -0.015744
     11.11051      8.85097     13.37617        -0.008633     -0.004239     -0.003562
      6.69663      8.93141      4.37829         0.000079     -0.008298     -0.003545
      6.63525      8.83427     13.39792        -0.001108     -0.010902     -0.002152
      6.72891     -0.04175      4.43807        -0.005235     -0.007656     -0.007171
      6.60360     17.80668     13.33842        -0.005397     -0.008721     -0.004168
     15.70181      8.86614      4.32707        -0.006416     -0.010017      0.005134
     15.63833      8.80995     13.34477        -0.003973     -0.008295     -0.005730
     15.66989     17.83872      4.26755        -0.005684     -0.009898      0.003373
     15.60635     17.78262     13.28505        -0.001755     -0.009976     -0.005457
      0.00401      4.45250      2.19280        -0.003700      0.003437     -0.000482
     -0.04688      4.38735     11.22890         0.000238      0.000556      0.000209
     -0.02790     13.42505      2.13294        -0.002927      0.005009     -0.000483
     -0.07861     13.35997     11.16875        -0.002305      0.000612      0.004334
      9.01219      4.42219      2.14305         0.002487      0.013019     -0.011520
      8.95634      4.35661     11.17785         0.001668      0.007151      0.015171
      8.98048     13.39515      2.08343         0.000768      0.009267     -0.009809
      8.92393     13.32948     11.11784         0.005113      0.001870      0.013682
      8.85238      4.34623     15.69698        -0.005051     -0.008686      0.002227
      8.82036     13.31896     15.63728        -0.003190     -0.008538     -0.000286
     17.90794      4.37363      6.62363        -0.011282     -0.000543     -0.010511
     17.85745      4.31422     15.63975        -0.010844     -0.003453     -0.007391
     17.87619     13.34617      6.56387        -0.014878     -0.000464     -0.011402
     17.82546     13.28689     15.57967        -0.010529     -0.005133     -0.004367
      4.43974      6.62563      8.91299        -0.005807     -0.007826     -0.009164
      4.38672      6.59156     17.94182         0.005539      0.003885     -0.005735
      4.40800     15.59713      8.85314        -0.006368      0.001651     -0.009067
      4.35501     15.56390     17.88206         0.001302      0.007235     -0.005103
     13.47011      6.60277      8.87961         0.002464     -0.000041     -0.009716
     13.39198      6.54947     17.89243        -0.005163     -0.006874     -0.005290
     13.43791     15.57549      8.81975         0.000040     -0.004261     -0.006749
     13.35996     15.52215     17.83280        -0.000485     -0.007568     -0.004732
      0.16548      0.17920      0.15346         0.011281      0.003686      0.000273
      0.11218      0.11450      9.16910         0.004298     -0.001128      0.003148
      0.13410      9.15192      0.09380         0.010498      0.002979     -0.000323
      0.08065      9.08746      9.10928         0.002375     -0.002110      0.002441
      9.16905      0.14552      0.08652         0.000881      0.000588     -0.000146
      9.11087      0.08845      9.12657        -0.001718      0.002671      0.000958
      9.13665      9.11868      0.02638         0.001188     -0.002191      0.004262
      9.07838      9.06134      9.06684         0.001185      0.000183     -0.001821
      4.43564      4.44978      4.46289        -0.002610     -0.000911     -0.001034
      4.39937      4.36802     13.48997         0.002504     -0.001396      0.010505
      4.40378     13.42233      4.40323        -0.004706     -0.002780     -0.004194
      4.36743     13.34084     13.43032         0.002471     -0.001687      0.011985
     13.47734      4.37823      4.40872         0.006124      0.012904     -0.006368
     13.40462      4.34209     13.43877         0.000824      0.001287      0.000167
     13.44532     13.35225      4.34905         0.006853      0.003617     -0.005832
     13.37257     13.31559     13.37883         0.001359     -0.001343      0.000706
      3.23127      3.22533      8.00171         0.010645     -0.004665      0.007577
      3.19002      3.15040     17.02199         0.006424     -0.001472     -0.001896
      3.19977     12.19784      7.94204         0.002402      0.001927     -0.004522
      3.15809     12.12319     16.96237         0.007709     -0.003065     -0.001997
     12.23399      3.20349      7.94120        -0.002230      0.016511     -0.006226
     12.18528      3.10414     16.97873         0.003390     -0.001946     -0.003900
     12.20119     12.17702      7.88153        -0.001620      0.017745     -0.004856
     12.15268     12.07717     16.91905         0.006068     -0.000513     -0.004155
      5.63435      5.62345      8.06362         0.012235     -0.018936      0.006548
      5.59284      5.61415     17.09175        -0.001712      0.007287      0.003402
      5.60258     14.59529      8.00364         0.003900     -0.006851     -0.000790
      5.56119     14.58689     17.03210        -0.001919      0.005330      0.002749
     14.65423      5.61824      8.01503         0.012562     -0.016871      0.002421
     14.58559      5.56522     17.03530         0.002003      0.002759      0.002285
     14.62178     14.59111      7.95473         0.013486     -0.018023      0.007484
     14.55332     14.53769     16.97532         0.002623      0.005417      0.003514
      5.63078      3.33030      0.99448         0.005485      0.005066      0.013367
      5.54491      3.26894     10.05683         0.002468      0.018537     -0.001849
      5.59888     12.30320      0.93447         0.005125      0.004543      0.014907
      5.51279     12.24178      9.99711         0.002887      0.021177      0.016487
     14.63663      3.28436      0.93823        -0.006034     -0.000104      0.003883
     14.58166      3.22977      9.96320        -0.007312     -0.010201      0.015165
     14.60506     12.25743      0.87814        -0.007258      0.000032      0.005968
     14.54996     12.20292      9.90321        -0.011287     -0.010128      0.014558
      3.23724      5.77957      0.75588        -0.010565      0.011637     -0.015386
      3.17986      5.72077      9.77962        -0.011002      0.010234     -0.009270
      3.20520     14.75231      0.69620        -0.009055      0.008217     -0.017153
      3.14821     14.69257      9.71986        -0.010381      0.016038     -0.007246
     12.24223      5.73735      0.71072        -0.008090      0.003654     -0.001256
     12.22405      5.67917      9.75835         0.007223      0.005915     -0.001758
     12.21052     14.71043      0.65152        -0.010371      0.001953     -0.002902
     12.19166     14.65183      9.69868         0.005506      0.005041     -0.006018
      8.06251      3.31237      3.15125         0.013207      0.003603     -0.002251
      8.00545      3.23943     12.16436        -0.002312      0.003007     -0.009162
      8.03004     12.28559      3.09157         0.013504      0.004994     -0.006184
      7.97285     12.21216     12.10403         0.003758      0.004583     -0.005980
     17.07552      3.26307      3.08242         0.000480      0.003234     -0.007651
     17.01620      3.20259     12.11669        -0.000191      0.005628     -0.008608
     17.04383     12.23582      3.02288         0.000236      0.001822     -0.007862
     16.98448     12.17525     12.05678        -0.001069      0.005889     -0.008457
      7.93719      5.54601      5.61622        -0.011850     -0.019233      0.030464
      7.95621      5.48217     14.67708        -0.004182     -0.004583     -0.000616
      7.90517     14.51852      5.55599        -0.013748     -0.016143      0.028219
      7.92424     14.45458     14.61700        -0.005026     -0.003670      0.001458
     17.01276      5.50609      5.59898        -0.005815      0.000835      0.001741
     16.96429      5.45680     14.62429        -0.005626     -0.006834     -0.000332
     16.98074     14.47871      5.53948        -0.005704     -0.000455      0.001556
     16.93215     14.42931     14.56437        -0.006588     -0.006998     -0.001366
      0.89591      5.58834      3.23772         0.002493      0.003776      0.000863
      0.85048      5.52560     12.26662         0.005818     -0.000898      0.007494
      0.86403     14.56080      3.17793         0.003247      0.002260      0.001123
      0.81864     14.49801     12.20676         0.005153      0.001478      0.008365
      9.91012      5.54472      3.20225        -0.011014      0.001987      0.018277
      9.85546      5.49616     12.20698         0.015742      0.001325      0.015451
      9.87869     14.51707      3.14289        -0.017304      0.002170      0.018806
      9.82323     14.46895     12.14656         0.017211      0.001968      0.015986
      0.78651      3.23445      5.76157        -0.009306     -0.013755      0.000000
      0.73142      3.16492     14.78502        -0.009488     -0.009819     -0.000731
      0.75472     12.20686      5.70208        -0.010525     -0.014472     -0.002106
      0.69958     12.13752     14.72520        -0.008978     -0.008589      0.000587
      9.85775      3.21916      5.65986         0.007137     -0.004559     -0.002396
      9.73934      3.13685     14.73592        -0.004706     -0.012579     -0.004325
      9.82517     12.19230      5.60059         0.009432     -0.002168     -0.001106
      9.70707     12.10965     14.67578        -0.004030     -0.010685     -0.002801
      3.27527      7.90391      3.30249        -0.012475     -0.004417      0.011468
      3.21439      7.83608     12.29687        -0.006627     -0.012121      0.003815
      3.24299     16.87641      3.24195        -0.012309     -0.005981      0.013524
      3.18222     16.80825     12.23727        -0.007526     -0.008606      0.004044
     12.26529      7.84434      3.24735        -0.009690     -0.010019      0.015150
     12.21055      7.83087     12.23455        -0.006941     -0.004027     -0.002674
     12.23273     16.81681      3.18754        -0.006937     -0.005099      0.015983
     12.17856     16.80366     12.17420        -0.008860     -0.005642      0.001511
      5.77223      8.06577      5.60970         0.024054      0.006386     -0.004530
      5.68798      7.96087     14.60720         0.008549      0.006789     -0.002333
      5.74055     17.03735      5.54953         0.022684      0.009705     -0.004596
      5.65637     16.93339     14.54786         0.009280      0.007137     -0.004463
     14.75881      7.98099      5.53294         0.005066      0.011541     -0.001053
     14.68397      7.92726     14.54482        -0.001262      0.003535     -0.006413
     14.72665     16.95413      5.47340         0.005883      0.006986     -0.000940
     14.65186     16.90032     14.48513        -0.001697      0.000329     -0.006114
      3.28102      0.94637      5.67504         0.008672      0.006862      0.020805
      3.24922      0.88449     14.67879         0.013049      0.007818     -0.001903
      3.24911      9.91980      5.61541         0.005199      0.005586      0.015750
      3.21753      9.85759     14.61852         0.013743      0.008878      0.002742
     12.25800      0.86521      5.64790         0.003936     -0.010407     -0.005615
     12.24100      0.84973     14.64256         0.010401      0.002792      0.003969
     12.22643      9.83846      5.58863         0.004410     -0.005792     -0.006528
     12.20915      9.82304     14.58254         0.011663      0.002030      0.004233
      5.73165      0.82583      3.25225        -0.001047      0.010824      0.007452
      5.68973      0.71855     12.24366         0.001843     -0.014959     -0.014003
      5.69930      9.79888      3.19298        -0.003917      0.010792      0.000357
      5.65769      9.69195     12.18391         0.005912     -0.016517     -0.009802
     14.73148      0.76201      3.20184        -0.010070     -0.010156     -0.009180
     14.68659      0.71431     12.20717        -0.006061     -0.015745     -0.004836
     14.69976      9.73535      3.14187        -0.012029     -0.011041     -0.008978
     14.65441      9.68741     12.14749        -0.007092     -0.017506     -0.005219
      7.69184      7.74921      3.50456        -0.000803     -0.005570     -0.000448
      7.64418      7.64366     12.55270         0.006779     -0.005204      0.004321
      7.66048     16.72186      3.44487         0.000181     -0.006750      0.002030
      7.61216     16.61601     12.49306         0.006242     -0.002555      0.002188
     16.70765      7.68209      3.47043        -0.007330      0.005417     -0.004692
     16.64990      7.62338     12.49602        -0.000212     -0.006567      0.000495
     16.67564     16.65469      3.41082        -0.008976      0.004048     -0.003585
     16.61795     16.59601     12.43628        -0.001116     -0.007429      0.000785
      1.17524      1.17387      3.37597         0.003785     -0.016405     -0.001128
      1.12068      1.10640     12.39573        -0.004418     -0.009358      0.005352
      1.14356     10.14617      3.31625         0.004657     -0.014980     -0.003394
      1.08891     10.07914     12.33572        -0.005916     -0.008829      0.003709
     10.16212      1.10383      3.29533        -0.003584     -0.001907      0.018147
     10.12057      1.08363     12.34520        -0.006014     -0.002809     -0.005595
     10.12958     10.07715      3.23622         0.001201     -0.001324      0.007135
     10.08788     10.05634     12.28522        -0.001831     -0.004440     -0.003110
      1.08088      7.79734      5.50014        -0.006292     -0.000934      0.012282
      1.03554      7.74373     14.51520         0.006754      0.003361      0.011014
      1.04900     16.76923      5.44025        -0.005174      0.001371      0.013840
      1.00346     16.71588     14.45551         0.005915      0.004320      0.008430
     10.03794      7.76520      5.47838        -0.011606     -0.011013      0.017668
     10.04137      7.70648     14.46204         0.007249      0.001219      0.013153
     10.00639     16.73724      5.41915        -0.017283     -0.012618      0.005501
     10.00988     16.67865     14.40202         0.004522     -0.000115      0.012556
      7.69752      1.17384      5.30369         0.004268      0.025435     -0.010607
      7.60683      1.10383     14.30859        -0.011914      0.005343     -0.020811
      7.66468     10.14756      5.24412         0.006347      0.021125     -0.010010
      7.57458     10.07673     14.24868        -0.013146      0.005947     -0.018677
     16.67885      1.12698      5.24267        -0.001574      0.008511     -0.006383
     16.62047      1.06228     14.26735        -0.011095      0.000381     -0.009014
     16.64693     10.09983      5.18278        -0.000196      0.007628     -0.007631
     16.58853     10.03526     14.20740        -0.011925     -0.001155     -0.009576
      3.62886      7.56857      7.64289         0.013014     -0.016004     -0.005541
      3.55653      7.56056     16.70720         0.007018      0.002525     -0.003353
      3.59682     16.53983      7.58293         0.015913     -0.008027     -0.006403
      3.52449     16.53298     16.64754         0.008116      0.002605     -0.004289
     12.63272      7.56053      7.64306         0.001822     -0.005631     -0.004640
     12.56206      7.52006     16.65778         0.012289      0.001748      0.003124
     12.60049     16.53345      7.58361        -0.000967     -0.008974     -0.003160
     12.53003     16.49238     16.59817         0.010257      0.003144      0.002025
      3.35393      1.14916      1.17332         0.000616     -0.010158      0.009187
      3.28056      1.05481     10.17191         0.012953     -0.009999     -0.001021
      3.32198     10.12195      1.11345         0.002420     -0.009226      0.011184
      3.24864     10.02810     10.11177        -0.000784     -0.012734      0.004855
     12.35555      1.10115      1.11912         0.003997     -0.011449      0.007036
     12.28771      1.04397     10.10735         0.001309     -0.012925     -0.006596
     12.32375     10.07409      1.05887         0.001549     -0.009506      0.008377
     12.25559     10.01628     10.04700         0.003555     -0.006440     -0.006374
      5.49515      1.09751      7.90103         0.003071      0.022677      0.027399
      5.46644      1.03453     16.90537         0.007142      0.011765      0.006828
      5.46303     10.07121      7.84202         0.014432      0.015374      0.019655
      5.43406     10.00733     16.84556         0.007211      0.013534      0.008476
     14.50487      1.08804      7.79763         0.013435      0.012328      0.014787
     14.46840      0.99873     16.84792         0.012176     -0.000256      0.007302
     14.47320     10.06129      7.73786         0.010165      0.013562      0.016232
     14.43679      9.97112     16.78838         0.011783      0.002445      0.005492
      5.36772      7.69092      1.09168        -0.003310     -0.001707      0.006763
      5.33138      7.61323     10.08070         0.002513     -0.014287     -0.004589
      5.33643     16.66316      1.03171        -0.003643     -0.003294      0.006025
      5.29992     16.58452     10.02102        -0.002730     -0.004802     -0.001833
     14.37580      7.64371      1.04112        -0.014779     -0.003480      0.006078
     14.34709      7.60491     10.04467        -0.000846     -0.008927      0.006836
     14.34367     16.61665      0.98144        -0.014578     -0.005306      0.004205
     14.31493     16.57717      9.98509        -0.001976     -0.009968      0.005426
      7.74335      3.47198      7.73929        -0.020551     -0.020471      0.017875
      7.68409      3.47764     16.71598         0.001184      0.003151      0.005932
      7.71046     12.44465      7.67992        -0.009917     -0.019595      0.008057
      7.65223     12.45071     16.65648         0.001306      0.002468      0.006175
     16.74713      3.49658      7.64218        -0.001369     -0.003530      0.014161
     16.68894      3.44634     16.65838        -0.004875     -0.005500      0.004523
     16.71539     12.46934      7.58261        -0.003782     -0.000836      0.015243
     16.65720     12.41892     16.59863        -0.005191     -0.004693      0.004394
      1.16373      3.47180      1.23094         0.004349     -0.000382     -0.000763
      1.10853      3.40449     10.26266         0.005109      0.003901     -0.008978
      1.13189     12.44443      1.17111         0.004670     -0.000805      0.000028
      1.07695     12.37706     10.20295        -0.000769      0.004833     -0.007013
     10.16350      3.43204      1.18606         0.007216     -0.005697      0.003223
     10.10228      3.37122     10.19967        -0.003199      0.020620      0.008457
     10.13169     12.40507      1.12628         0.004776     -0.004138      0.003930
     10.06961     12.34394     10.13930         0.003233      0.022509      0.006348
      7.92166      5.41547      1.14913         0.005349      0.017608      0.005350
      7.87268      5.34170     10.15812        -0.006043     -0.022442     -0.002345
      7.89000     14.38870      1.08990         0.005382      0.015714      0.003206
      7.84041     14.31409     10.09774         0.002842     -0.013439      0.006541
     16.92367      5.37697      1.08907         0.001068      0.007757      0.005294
     16.87709      5.31218     10.11946         0.003820      0.005662      0.009131
     16.89171     14.34991      1.02955         0.001026      0.006481      0.003870
     16.84526     14.28507     10.05973         0.001674      0.004633      0.006293
      1.06576      5.34474      7.70527        -0.008965     -0.008977      0.002053
      1.02491      5.27823     16.71784         0.001039     -0.002721     -0.003508
      1.03409     14.31697      7.64553        -0.010172     -0.007084      0.001468
      0.99273     14.25083     16.65807         0.002714     -0.003131     -0.002550
     10.06384      5.36852      7.71457        -0.010317     -0.000076     -0.024166
     10.02781      5.24576     16.67588         0.003124     -0.005508     -0.010796
     10.03086     14.34194      7.65415        -0.000886     -0.002696     -0.011204
      9.99590     14.21882     16.61575         0.003526     -0.006371     -0.008784
      8.89977      4.41103      6.67654         0.036867      0.130888     -0.055722
      8.86646     13.38465      6.61683         0.064183      0.088647     -0.047484
 -----------------------------------------------------------------------------------
    total drift:                               -0.092874     -0.009848     -0.512784


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.12619096 eV

  energy  without entropy=    -2609.05672187  energy(sigma->0) =    -2609.09145642
 
 d Force = 0.1251382E-04[-0.871E-04, 0.112E-03]  d Energy = 0.7269665E-04-0.602E-04
 d Force = 0.9208084E-01[ 0.912E-01, 0.929E-01]  d Ewald  = 0.2797453E+00-0.188E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0648: real time    1.1631


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4269: real time    0.5185
    FEWALD:  cpu time    0.0290: real time    0.0303
    GENKIN:  cpu time    0.1140: real time    0.1136
    ORTHCH:  cpu time  125.6059: real time  129.2393
    CHARGE:  cpu time   14.8407: real time   14.8677
     LOOP+:  cpu time 6371.8883: real time 6497.7700


--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0298: real time    1.0377
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  496.1156: real time  501.7960
    CORREC:  cpu time  118.7329: real time  120.0987
    CHARGE:  cpu time   14.8477: real time   14.8806
    --------------------------------------------
      LOOP:  cpu time  631.5240: real time  638.6164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6837037E-01  (-0.4266764E-01)
 number of electron    2882.0000038 magnetization     318.0000042
 augmentation part      857.9753603 magnetization     201.5128000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.36526535
  Ewald energy   TEWEN  =   -170747.83148273
  -Hartree energ DENC   =   -123224.19037425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.14848644
  PAW double counting   =    309769.09162865  -316177.30925810
  entropy T*S    EENTRO =        -0.06807300
  eigenvalues    EBANDS =    -40489.95279139
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.05774356 eV

  energy without entropy =    -2608.98967056  energy(sigma->0) =    -2609.02370706


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0270
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  490.6944: real time  501.7822
    CORREC:  cpu time  117.5261: real time  120.1321
    CHARGE:  cpu time   14.8787: real time   14.9323
    --------------------------------------------
      LOOP:  cpu time  624.2091: real time  637.9936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4262109E-01  (-0.1227633E-01)
 number of electron    2882.0000038 magnetization     318.0000042
 augmentation part      857.9760872 magnetization     201.5127210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.36526535
  Ewald energy   TEWEN  =   -170747.83148273
  -Hartree energ DENC   =   -123224.28905792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17749067
  PAW double counting   =    309770.63024597  -316178.92830459
  entropy T*S    EENTRO =        -0.06934564
  eigenvalues    EBANDS =    -40489.84669997
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.10036465 eV

  energy without entropy =    -2609.03101901  energy(sigma->0) =    -2609.06569183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0239
    SETDIJ:  cpu time    0.0650: real time    0.0662
    TRIAL :  cpu time  496.5275: real time  502.4724
    CORREC:  cpu time  119.0069: real time  120.2668
    CHARGE:  cpu time   14.8487: real time   14.8646
    --------------------------------------------
      LOOP:  cpu time  631.4660: real time  638.7387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1227328E-01  (-0.7324951E-02)
 number of electron    2882.0000038 magnetization     318.0000042
 augmentation part      857.9748187 magnetization     201.5126670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.36526535
  Ewald energy   TEWEN  =   -170747.83148273
  -Hartree energ DENC   =   -123224.06889798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.18105110
  PAW double counting   =    309771.27211505  -316179.59384089
  entropy T*S    EENTRO =        -0.06971407
  eigenvalues    EBANDS =    -40490.05775374
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11263793 eV

  energy without entropy =    -2609.04292386  energy(sigma->0) =    -2609.07778089


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0266
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  491.1503: real time  502.5565
    CORREC:  cpu time  118.9439: real time  120.2386
    CHARGE:  cpu time   15.1907: real time   15.2138
    --------------------------------------------
      LOOP:  cpu time  626.3758: real time  639.1519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7330563E-02  (-0.3564525E-02)
 number of electron    2882.0000038 magnetization     318.0000042
 augmentation part      857.9737101 magnetization     201.5124149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.36526535
  Ewald energy   TEWEN  =   -170747.83148273
  -Hartree energ DENC   =   -123224.00311344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17561796
  PAW double counting   =    309771.25031414  -316179.54547748
  entropy T*S    EENTRO =        -0.06965528
  eigenvalues    EBANDS =    -40490.15162978
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.11996849 eV

  energy without entropy =    -2609.05031321  energy(sigma->0) =    -2609.08514085


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0278: real time    1.0356
    SETDIJ:  cpu time    0.0660: real time    0.0660
    TRIAL :  cpu time  491.9082: real time  502.1608
    CORREC:  cpu time  114.5936: real time  120.3805
    CHARGE:  cpu time   14.9107: real time   14.9436
    --------------------------------------------
      LOOP:  cpu time  622.5094: real time  638.6348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3571936E-02  (-0.1854065E-02)
 number of electron    2882.0000038 magnetization     318.0000042
 augmentation part      857.9731274 magnetization     201.5121613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.36526535
  Ewald energy   TEWEN  =   -170747.83148273
  -Hartree energ DENC   =   -123223.94087493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.17020238
  PAW double counting   =    309771.15850219  -316179.42658944
  entropy T*S    EENTRO =        -0.06929055
  eigenvalues    EBANDS =    -40490.23915953
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12354043 eV

  energy without entropy =    -2609.05424987  energy(sigma->0) =    -2609.08889515


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0261
    SETDIJ:  cpu time    0.0660: real time    0.0664
    TRIAL :  cpu time  495.0907: real time  501.8429
    CORREC:  cpu time  114.7915: real time  120.3656
    CHARGE:  cpu time   14.9097: real time   14.9404
    --------------------------------------------
      LOOP:  cpu time  625.8809: real time  638.2876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1855092E-02  (-0.8765024E-03)
 number of electron    2882.0000038 magnetization     318.0000042
 augmentation part      857.9731817 magnetization     201.5119141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.36526535
  Ewald energy   TEWEN  =   -170747.83148273
  -Hartree energ DENC   =   -123223.98774018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16704164
  PAW double counting   =    309771.22795491  -316179.48395496
  entropy T*S    EENTRO =        -0.06970539
  eigenvalues    EBANDS =    -40490.20344057
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12539552 eV

  energy without entropy =    -2609.05569013  energy(sigma->0) =    -2609.09054282


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0264
    SETDIJ:  cpu time    0.0660: real time    0.0665
    TRIAL :  cpu time  496.1926: real time  501.9772
    CORREC:  cpu time  115.0475: real time  120.7067
    CHARGE:  cpu time   14.8607: real time   14.8825
    --------------------------------------------
      LOOP:  cpu time  627.1957: real time  638.7136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8771499E-03  (-0.3205100E-03)
 number of electron    2882.0000038 magnetization     318.0000042
 augmentation part      857.9731716 magnetization     201.5118602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.36526535
  Ewald energy   TEWEN  =   -170747.83148273
  -Hartree energ DENC   =   -123223.98173307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16625048
  PAW double counting   =    309771.57336726  -316179.84069014
  entropy T*S    EENTRO =        -0.06963941
  eigenvalues    EBANDS =    -40490.19779598
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12627267 eV

  energy without entropy =    -2609.05663325  energy(sigma->0) =    -2609.09145296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time    1.0218: real time    1.0294
    SETDIJ:  cpu time    0.0650: real time    0.0659
    TRIAL :  cpu time  494.5458: real time  502.7265
    CORREC:  cpu time  110.4142: real time  120.4303
    CHARGE:  cpu time   14.9667: real time   14.9772
    --------------------------------------------
      LOOP:  cpu time  621.0176: real time  639.2759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3204847E-03  (-0.2007316E-03)
 number of electron    2882.0000038 magnetization     318.0000042
 augmentation part      857.9731206 magnetization     201.5118175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.36526535
  Ewald energy   TEWEN  =   -170747.83148273
  -Hartree energ DENC   =   -123224.03009374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16693402
  PAW double counting   =    309771.61791797  -316179.88631814
  entropy T*S    EENTRO =        -0.06959069
  eigenvalues    EBANDS =    -40490.14942803
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12659315 eV

  energy without entropy =    -2609.05700246  energy(sigma->0) =    -2609.09179781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time    1.0198: real time    1.0276
    SETDIJ:  cpu time    0.0730: real time    0.0744
    TRIAL :  cpu time  495.3557: real time  501.8273
    CORREC:  cpu time  118.9039: real time  120.1839
    CHARGE:  cpu time   14.9787: real time   14.9920
    --------------------------------------------
      LOOP:  cpu time  630.3352: real time  638.1545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2008525E-03  (-0.1645658E-03)
 number of electron    2882.0000038 magnetization     318.0000042
 augmentation part      857.9730288 magnetization     201.5117626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.36526535
  Ewald energy   TEWEN  =   -170747.83148273
  -Hartree energ DENC   =   -123224.04471127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16789136
  PAW double counting   =    309771.50960710  -316179.77439633
  entropy T*S    EENTRO =        -0.06962964
  eigenvalues    EBANDS =    -40490.13962837
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12679401 eV

  energy without entropy =    -2609.05716436  energy(sigma->0) =    -2609.09197918


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time    1.0188: real time    1.0251
    SETDIJ:  cpu time    0.0660: real time    0.0666
    TRIAL :  cpu time  493.9959: real time  502.0758
    CORREC:  cpu time  114.6256: real time  120.3585
    CHARGE:  cpu time   14.9427: real time   14.9506
    --------------------------------------------
      LOOP:  cpu time  624.6520: real time  638.5261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1645781E-03  (-0.5256350E-04)
 number of electron    2882.0000038 magnetization     318.0000042
 augmentation part      857.9730011 magnetization     201.5117460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.36526535
  Ewald energy   TEWEN  =   -170747.83148273
  -Hartree energ DENC   =   -123224.01989055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16885676
  PAW double counting   =    309771.20578080  -316179.46394355
  entropy T*S    EENTRO =        -0.06964422
  eigenvalues    EBANDS =    -40490.17216658
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12695858 eV

  energy without entropy =    -2609.05731437  energy(sigma->0) =    -2609.09213648


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time    1.0218: real time    1.0292
    SETDIJ:  cpu time    0.0660: real time    0.0661
    TRIAL :  cpu time  492.3592: real time  502.3928
    CORREC:  cpu time  114.4706: real time  120.2537
    EDDIAG:  cpu time   90.6292: real time   91.9092
    CHARGE:  cpu time   14.9707: real time   14.9925
    --------------------------------------------
      LOOP:  cpu time  713.5215: real time  730.6929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5252386E-04  (-0.7241431E-04)
 number of electron    2882.0000038 magnetization     318.0000042
 augmentation part      857.9729650 magnetization     201.5117374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.36526535
  Ewald energy   TEWEN  =   -170747.83148273
  -Hartree energ DENC   =   -123224.01251780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16882081
  PAW double counting   =    309771.06611225  -316179.32375393
  entropy T*S    EENTRO =        -0.06963111
  eigenvalues    EBANDS =    -40490.18006239
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12701111 eV

  energy without entropy =    -2609.05737999  energy(sigma->0) =    -2609.09219555


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.7648


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6850       2 -43.6580       3 -43.6854       4 -43.6548       5 -43.6929
       6 -43.7390       7 -43.6922       8 -43.7382       9 -45.9978      10 -46.0369
      11 -45.9966      12 -46.0378      13 -45.9382      14 -45.9166      15 -45.9377
      16 -45.9166      17 -46.0821      18 -45.8546      19 -46.0771      20 -45.8540
      21 -45.8460      22 -45.8247      23 -45.8466      24 -45.8252      25 -45.9066
      26 -45.8626      27 -45.9081      28 -45.8622      29 -46.0312      30 -45.8637
      31 -46.0332      32 -45.8641      33 -45.8901      34 -45.6692      35 -45.8881
      36 -45.6682      37 -45.6621      38 -45.6304      39 -45.6612      40 -45.6300
      41 -45.5694      42 -45.5308      43 -45.5668      44 -45.5297      45 -45.7027
      46 -45.5551      47 -45.7023      48 -45.5564      49 -45.6240      50 -45.6231
      51 -45.6229      52 -45.6213      53 -45.6668      54 -45.6353      55 -45.6666
      56 -45.6350      57 -45.6803      58 -45.6160      59 -45.6795      60 -45.6123
      61 -45.5658      62 -45.5828      63 -45.5669      64 -45.5843      65 -82.4149
      66 -82.3917      67 -82.4159      68 -82.3899      69 -82.4220      70 -82.4619
      71 -82.4230      72 -82.4684      73 -82.3900      74 -82.4793      75 -82.3920
      76 -82.4730      77 -82.3491      78 -82.3480      79 -82.3482      80 -82.3490
      81 -82.4703      82 -82.3921      83 -82.4710      84 -82.3919      85 -82.3653
      86 -82.3464      87 -82.3666      88 -82.3459      89 -82.3927      90 -82.4018
      91 -82.3906      92 -82.4021      93 -82.3773      94 -82.3595      95 -82.3756
      96 -82.3589      97 -82.3979      98 -82.3521      99 -82.3922     100 -82.3542
     101 -82.3061     102 -82.3287     103 -82.3059     104 -82.3267     105 -82.3934
     106 -82.3599     107 -82.3942     108 -82.3578     109 -82.3213     110 -82.3462
     111 -82.3212     112 -82.3465     113 -82.3767     114 -82.3031     115 -82.3824
     116 -82.2962     117 -82.3522     118 -82.3019     119 -82.3523     120 -82.3071
     121 -82.3690     122 -82.3453     123 -82.3733     124 -82.3451     125 -82.2402
     126 -82.3482     127 -82.2423     128 -82.3494     129 -76.4636     130 -76.3744
     131 -76.4625     132 -76.3755     133 -76.3456     134 -76.3386     135 -76.3450
     136 -76.3381     137 -76.4227     138 -76.4141     139 -76.4226     140 -76.4137
     141 -76.5042     142 -76.5165     143 -76.5044     144 -76.5163     145 -76.3772
     146 -76.3773     147 -76.3550     148 -76.3464     149 -76.3548     150 -76.3458
     151 -76.4370     152 -76.3822     153 -76.4375     154 -76.3817     155 -76.3834
     156 -76.3535     157 -76.3853     158 -76.3541     159 -71.2445     160 -71.2540
     161 -71.2453     162 -71.2536     163 -71.2885     164 -71.4284     165 -71.2871
     166 -71.4257     167 -71.2861     168 -71.1968     169 -71.2858     170 -71.1957
     171 -71.2605     172 -71.1944     173 -71.2611     174 -71.1951     175 -72.3790
     176 -72.3819     177 -72.3772     178 -72.3832     179 -72.4518     180 -72.3745
     181 -72.4531     182 -72.3748     183 -72.4500     184 -72.3198     185 -72.4493
     186 -72.3207     187 -72.3027     188 -72.2864     189 -72.3045     190 -72.2865
     191 -72.3708     192 -72.4346     193 -72.3728     194 -72.4321     195 -72.3390
     196 -72.3389     197 -72.3384     198 -72.3401     199 -72.3613     200 -72.3618
     201 -72.3613     202 -72.3623     203 -72.3578     204 -72.4553     205 -72.3593
     206 -72.4576     207 -72.4191     208 -72.3108     209 -72.4189     210 -72.3105
     211 -72.2720     212 -72.2518     213 -72.2721     214 -72.2511     215 -73.0245
     216 -72.2874     217 -73.0260     218 -72.2873     219 -72.2669     220 -72.2498
     221 -72.2670     222 -72.2494     223 -72.2817     224 -72.2612     225 -72.2807
     226 -72.2602     227 -72.3864     228 -72.3260     229 -72.3882     230 -72.3270
     231 -72.3183     232 -72.2982     233 -72.3182     234 -72.2978     235 -73.0759
     236 -72.3398     237 -73.0744     238 -72.3398     239 -72.3834     240 -72.3415
     241 -72.3805     242 -72.3408     243 -72.3331     244 -72.3465     245 -72.3336
     246 -72.3464     247 -72.4025     248 -72.3046     249 -72.4010     250 -72.3044
     251 -72.3051     252 -72.2834     253 -72.3060     254 -72.2839     255 -72.4073
     256 -72.3608     257 -72.4080     258 -72.3615     259 -72.4002     260 -72.3634
     261 -72.3992     262 -72.3631     263 -72.3713     264 -72.3325     265 -72.3738
     266 -72.3313     267 -72.3142     268 -72.2975     269 -72.3138     270 -72.2980
     271 -72.4259     272 -72.3398     273 -72.4258     274 -72.3405     275 -72.2910
     276 -72.2752     277 -72.2906     278 -72.2753     279 -72.3941     280 -72.3726
     281 -72.3957     282 -72.3716     283 -72.4838     284 -72.4178     285 -72.4833
     286 -72.4174     287 -72.3474     288 -72.3224     289 -72.3461     290 -72.3213
     291 -72.4168     292 -72.3578     293 -72.4177     294 -72.3587     295 -72.4708
     296 -72.3355     297 -72.4696     298 -72.3344     299 -72.3017     300 -72.2764
     301 -72.3021     302 -72.2764     303 -72.4127     304 -72.3323     305 -72.4128
     306 -72.3309     307 -72.3703     308 -72.3207     309 -72.3724     310 -72.3219
     311 -72.4026     312 -72.3983     313 -72.4059     314 -72.3964     315 -72.3731
     316 -72.3959     317 -72.3724     318 -72.3972     319 -72.4159     320 -72.3492
     321 -72.4135     322 -72.3513     323 -72.3531     324 -72.3305     325 -72.3532
     326 -72.3299     327 -72.3055     328 -72.3133     329 -72.3039     330 -72.3138
     331 -72.2497     332 -72.2732     333 -72.2501     334 -72.2740     335 -73.0864
     336 -72.3129     337 -73.0834     338 -72.3137     339 -72.2834     340 -72.2753
     341 -72.2833     342 -72.2745     343 -72.3980     344 -72.3889     345 -72.3985
     346 -72.3882     347 -72.4313     348 -72.5387     349 -72.4314     350 -72.5389
     351 -72.2921     352 -72.4123     353 -72.2924     354 -72.4129     355 -72.2373
     356 -72.2372     357 -72.2373     358 -72.2379     359 -72.2891     360 -72.2880
     361 -72.2898     362 -72.2877     363 -73.0471     364 -72.3034     365 -73.0484
     366 -72.3050     367 -79.0372     368 -79.0347
 
 
 
 E-fermi :   2.8596     XC(G=0):  -8.9810     alpha+bet : -9.3191


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0410      1.00000
      2     -55.0388      1.00000
      3     -54.1968      1.00000
      4     -54.1949      1.00000
      5     -54.1903      1.00000
      6     -54.1884      1.00000
      7     -54.1787      1.00000
      8     -54.1778      1.00000
      9     -54.1607      1.00000
     10     -54.1574      1.00000
     11     -54.1569      1.00000
     12     -54.1545      1.00000
     13     -54.1532      1.00000
     14     -54.1523      1.00000
     15     -54.1496      1.00000
     16     -54.1484      1.00000
     17     -54.1347      1.00000
     18     -54.1345      1.00000
     19     -54.1324      1.00000
     20     -54.1307      1.00000
     21     -54.1304      1.00000
     22     -54.1303      1.00000
     23     -54.1300      1.00000
     24     -54.1293      1.00000
     25     -54.1288      1.00000
     26     -54.1282      1.00000
     27     -54.1233      1.00000
     28     -54.1225      1.00000
     29     -54.1212      1.00000
     30     -54.1193      1.00000
     31     -54.1192      1.00000
     32     -54.1186      1.00000
     33     -54.1183      1.00000
     34     -54.1157      1.00000
     35     -54.1155      1.00000
     36     -54.1154      1.00000
     37     -54.1146      1.00000
     38     -54.1136      1.00000
     39     -54.1130      1.00000
     40     -54.1119      1.00000
     41     -54.1111      1.00000
     42     -54.1098      1.00000
     43     -54.1070      1.00000
     44     -54.1057      1.00000
     45     -54.1036      1.00000
     46     -54.1016      1.00000
     47     -54.1004      1.00000
     48     -54.0998      1.00000
     49     -54.0979      1.00000
     50     -54.0938      1.00000
     51     -54.0936      1.00000
     52     -54.0935      1.00000
     53     -54.0931      1.00000
     54     -54.0931      1.00000
     55     -54.0926      1.00000
     56     -54.0925      1.00000
     57     -54.0910      1.00000
     58     -54.0908      1.00000
     59     -54.0907      1.00000
     60     -54.0892      1.00000
     61     -54.0875      1.00000
     62     -54.0864      1.00000
     63     -54.0862      1.00000
     64     -54.0858      1.00000
     65     -54.0852      1.00000
     66     -54.0847      1.00000
     67     -54.0845      1.00000
     68     -54.0840      1.00000
     69     -54.0824      1.00000
     70     -54.0823      1.00000
     71     -54.0807      1.00000
     72     -54.0805      1.00000
     73     -54.0787      1.00000
     74     -54.0783      1.00000
     75     -54.0775      1.00000
     76     -54.0772      1.00000
     77     -54.0770      1.00000
     78     -54.0764      1.00000
     79     -54.0750      1.00000
     80     -54.0745      1.00000
     81     -54.0729      1.00000
     82     -54.0727      1.00000
     83     -54.0720      1.00000
     84     -54.0714      1.00000
     85     -54.0713      1.00000
     86     -54.0706      1.00000
     87     -54.0703      1.00000
     88     -54.0701      1.00000
     89     -54.0700      1.00000
     90     -54.0693      1.00000
     91     -54.0683      1.00000
     92     -54.0682      1.00000
     93     -54.0673      1.00000
     94     -54.0673      1.00000
     95     -54.0642      1.00000
     96     -54.0639      1.00000
     97     -54.0628      1.00000
     98     -54.0603      1.00000
     99     -54.0594      1.00000
    100     -54.0579      1.00000
    101     -54.0573      1.00000
    102     -54.0572      1.00000
    103     -54.0569      1.00000
    104     -54.0569      1.00000
    105     -54.0566      1.00000
    106     -54.0549      1.00000
    107     -54.0524      1.00000
    108     -54.0514      1.00000
    109     -54.0508      1.00000
    110     -54.0507      1.00000
    111     -54.0490      1.00000
    112     -54.0489      1.00000
    113     -54.0488      1.00000
    114     -54.0488      1.00000
    115     -54.0477      1.00000
    116     -54.0475      1.00000
    117     -54.0471      1.00000
    118     -54.0471      1.00000
    119     -54.0469      1.00000
    120     -54.0467      1.00000
    121     -54.0450      1.00000
    122     -54.0450      1.00000
    123     -54.0447      1.00000
    124     -54.0446      1.00000
    125     -54.0444      1.00000
    126     -54.0437      1.00000
    127     -54.0431      1.00000
    128     -54.0430      1.00000
    129     -54.0425      1.00000
    130     -54.0415      1.00000
    131     -54.0392      1.00000
    132     -54.0390      1.00000
    133     -54.0358      1.00000
    134     -54.0358      1.00000
    135     -54.0313      1.00000
    136     -54.0312      1.00000
    137     -54.0311      1.00000
    138     -54.0306      1.00000
    139     -54.0301      1.00000
    140     -54.0299      1.00000
    141     -54.0291      1.00000
    142     -54.0268      1.00000
    143     -54.0256      1.00000
    144     -54.0243      1.00000
    145     -54.0242      1.00000
    146     -54.0209      1.00000
    147     -54.0208      1.00000
    148     -54.0208      1.00000
    149     -54.0207      1.00000
    150     -54.0204      1.00000
    151     -54.0190      1.00000
    152     -54.0186      1.00000
    153     -54.0177      1.00000
    154     -54.0174      1.00000
    155     -54.0156      1.00000
    156     -54.0152      1.00000
    157     -54.0106      1.00000
    158     -54.0087      1.00000
    159     -54.0083      1.00000
    160     -54.0058      1.00000
    161     -54.0045      1.00000
    162     -54.0040      1.00000
    163     -54.0002      1.00000
    164     -53.9995      1.00000
    165     -53.9983      1.00000
    166     -53.9973      1.00000
    167     -53.9971      1.00000
    168     -53.9942      1.00000
    169     -53.9928      1.00000
    170     -53.9923      1.00000
    171     -53.9864      1.00000
    172     -53.9856      1.00000
    173     -53.9855      1.00000
    174     -53.9854      1.00000
    175     -53.9845      1.00000
    176     -53.9841      1.00000
    177     -53.9835      1.00000
    178     -53.9834      1.00000
    179     -53.9828      1.00000
    180     -53.9783      1.00000
    181     -53.9771      1.00000
    182     -53.9758      1.00000
    183     -53.9671      1.00000
    184     -53.9662      1.00000
    185     -53.9660      1.00000
    186     -53.9646      1.00000
    187     -53.9624      1.00000
    188     -53.9600      1.00000
    189     -53.9586      1.00000
    190     -53.9529      1.00000
    191     -53.9258      1.00000
    192     -53.9242      1.00000
    193     -53.8391      1.00000
    194     -53.8373      1.00000
    195     -38.6797      1.00000
    196     -38.6789      1.00000
    197     -38.6749      1.00000
    198     -38.6741      1.00000
    199     -38.6373      1.00000
    200     -38.6366      1.00000
    201     -38.6291      1.00000
    202     -38.6289      1.00000
    203     -38.6284      1.00000
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   1430       0.9570      1.00000
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   1432       0.9757      1.00000
   1433       0.9764      1.00000
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   1435       1.0022      1.00000
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   1464       1.2656      1.00000
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   1466       1.2788      1.00000
   1467       1.2812      1.00000
   1468       1.2894      1.00000
   1469       1.2956      1.00000
   1470       1.3008      1.00000
   1471       1.3106      1.00000
   1472       1.3116      1.00000
   1473       1.3173      1.00000
   1474       1.3244      1.00000
   1475       1.3278      1.00000
   1476       1.3328      1.00000
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   1480       1.3617      1.00000
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   1484       1.3768      1.00000
   1485       1.3830      1.00000
   1486       1.3853      1.00000
   1487       1.3950      1.00000
   1488       1.3986      1.00000
   1489       1.4046      1.00000
   1490       1.4056      1.00000
   1491       1.4116      1.00000
   1492       1.4173      1.00000
   1493       1.4244      1.00000
   1494       1.4315      1.00000
   1495       1.4325      1.00000
   1496       1.4375      1.00000
   1497       1.4379      1.00000
   1498       1.4387      1.00000
   1499       1.4486      1.00000
   1500       1.4519      1.00000
   1501       1.4587      1.00000
   1502       1.4589      1.00000
   1503       1.4653      1.00000
   1504       1.4679      1.00000
   1505       1.4681      1.00000
   1506       1.4749      1.00000
   1507       1.4791      1.00000
   1508       1.4891      1.00000
   1509       1.4918      1.00000
   1510       1.4955      1.00000
   1511       1.4966      1.00000
   1512       1.5001      1.00000
   1513       1.5041      1.00000
   1514       1.5056      1.00000
   1515       1.5092      1.00000
   1516       1.5164      1.00000
   1517       1.5189      1.00000
   1518       1.5198      1.00000
   1519       1.5291      1.00000
   1520       1.5309      1.00000
   1521       1.5328      1.00000
   1522       1.5371      1.00000
   1523       1.5422      1.00000
   1524       1.5480      1.00000
   1525       1.5507      1.00000
   1526       1.5521      1.00000
   1527       1.5588      1.00000
   1528       1.5643      1.00000
   1529       1.5701      1.00000
   1530       1.5783      1.00000
   1531       1.5796      1.00000
   1532       1.5868      1.00000
   1533       1.5909      1.00000
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   1535       1.5985      1.00000
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   1538       1.6156      1.00000
   1539       1.6207      1.00000
   1540       1.6237      1.00000
   1541       1.6284      1.00000
   1542       1.6367      1.00000
   1543       1.6425      1.00000
   1544       1.6446      1.00000
   1545       1.6533      1.00000
   1546       1.6553      1.00000
   1547       1.6618      1.00000
   1548       1.6701      1.00000
   1549       1.6796      1.00000
   1550       1.6908      1.00000
   1551       1.6920      1.00000
   1552       1.6942      1.00000
   1553       1.7333      1.00000
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   1555       1.7494      1.00000
   1556       1.7564      1.00000
   1557       1.7769      1.00000
   1558       1.7861      1.00000
   1559       1.7876      1.00000
   1560       1.7990      1.00000
   1561       1.8150      1.00000
   1562       1.8241      1.00000
   1563       1.8337      1.00000
   1564       1.8472      1.00000
   1565       1.8553      1.00000
   1566       1.8624      1.00000
   1567       1.8719      1.00000
   1568       1.8785      1.00000
   1569       1.8985      1.00000
   1570       1.8995      1.00000
   1571       1.9008      1.00000
   1572       1.9084      1.00000
   1573       1.9194      1.00000
   1574       1.9234      1.00000
   1575       1.9275      1.00000
   1576       1.9295      1.00000
   1577       1.9583      1.00000
   1578       1.9657      1.00000
   1579       1.9768      1.00000
   1580       1.9945      1.00000
   1581       2.0091      1.00000
   1582       2.0098      1.00000
   1583       2.0133      1.00000
   1584       2.0239      1.00000
   1585       2.0902      1.00000
   1586       2.0916      1.00000
   1587       2.1036      1.00000
   1588       2.1090      1.00000
   1589       2.1263      1.00000
   1590       2.1327      1.00000
   1591       2.1547      1.00000
   1592       2.1574      1.00000
   1593       2.1686      1.00000
   1594       2.1727      1.00000
   1595       2.1757      1.00000
   1596       2.1835      1.00000
   1597       2.1893      1.00000
   1598       2.1919      1.00000
   1599       2.1933      1.00000
   1600       2.1967      1.00000
   1601       4.5157      0.00000
   1602       4.8609      0.00000
   1603       4.8727      0.00000
   1604       4.9186      0.00000
   1605       4.9213      0.00000
   1606       4.9295      0.00000
   1607       4.9734      0.00000
   1608       4.9754      0.00000
   1609       5.3003      0.00000
   1610       5.3112      0.00000
   1611       5.3179      0.00000
   1612       5.6024      0.00000
   1613       5.6356      0.00000
   1614       5.6382      0.00000
   1615       5.6625      0.00000
   1616       5.7699      0.00000
   1617       5.7952      0.00000
   1618       5.7963      0.00000
   1619       5.8649      0.00000
   1620       5.8779      0.00000
   1621       5.8893      0.00000
   1622       5.8952      0.00000
   1623       5.9140      0.00000
   1624       5.9517      0.00000
   1625       5.9700      0.00000
   1626       6.0232      0.00000
   1627       6.0293      0.00000
   1628       6.0714      0.00000
   1629       6.0988      0.00000
   1630       6.2676      0.00000
   1631       6.3301      0.00000
   1632       6.3344      0.00000
   1633       6.3882      0.00000
   1634       6.3961      0.00000
   1635       6.4097      0.00000
   1636       6.4134      0.00000
   1637       6.4275      0.00000
   1638       6.4393      0.00000
   1639       6.4408      0.00000
   1640       6.4470      0.00000
   1641       6.5783      0.00000
   1642       6.5961      0.00000
   1643       6.5997      0.00000
   1644       6.6279      0.00000
   1645       6.6458      0.00000
   1646       6.6556      0.00000
   1647       6.6625      0.00000
   1648       6.6920      0.00000
   1649       6.7106      0.00000
   1650       6.7261      0.00000
   1651       6.7407      0.00000
   1652       6.7536      0.00000
   1653       6.7870      0.00000
   1654       6.7894      0.00000
   1655       6.7953      0.00000
   1656       6.8191      0.00000
   1657       6.8370      0.00000
   1658       6.8573      0.00000
   1659       6.8822      0.00000
   1660       6.8864      0.00000
   1661       6.8948      0.00000
   1662       6.9120      0.00000
   1663       6.9182      0.00000
   1664       6.9293      0.00000
   1665       6.9411      0.00000
   1666       6.9492      0.00000
   1667       6.9534      0.00000
   1668       6.9602      0.00000
   1669       6.9709      0.00000
   1670       6.9727      0.00000
   1671       6.9875      0.00000
   1672       6.9913      0.00000
   1673       6.9989      0.00000
   1674       7.0141      0.00000
   1675       7.0496      0.00000
   1676       7.0633      0.00000
   1677       7.0970      0.00000
   1678       7.1013      0.00000
   1679       7.1170      0.00000
   1680       7.1294      0.00000
   1681       7.1308      0.00000
   1682       7.1394      0.00000
   1683       7.1507      0.00000
   1684       7.1539      0.00000
   1685       7.1603      0.00000
   1686       7.1731      0.00000
   1687       7.1819      0.00000
   1688       7.1920      0.00000
   1689       7.1956      0.00000
   1690       7.1980      0.00000
   1691       7.2064      0.00000
   1692       7.2112      0.00000
   1693       7.2209      0.00000
   1694       7.2318      0.00000
   1695       7.2319      0.00000
   1696       7.2400      0.00000
   1697       7.2429      0.00000
   1698       7.2494      0.00000
   1699       7.2502      0.00000
   1700       7.2596      0.00000
   1701       7.2636      0.00000
   1702       7.2727      0.00000
   1703       7.2774      0.00000
   1704       7.2845      0.00000
   1705       7.2895      0.00000
   1706       7.2953      0.00000
   1707       7.4245      0.00000
   1708       7.4341      0.00000
   1709       7.4539      0.00000
   1710       7.4627      0.00000
   1711       7.4757      0.00000
   1712       7.4820      0.00000
   1713       7.4956      0.00000
   1714       7.4974      0.00000
   1715       7.4986      0.00000
   1716       7.5071      0.00000
   1717       7.5172      0.00000
   1718       7.5247      0.00000
   1719       7.5252      0.00000
   1720       7.5417      0.00000
   1721       7.5554      0.00000
   1722       7.5666      0.00000
   1723       7.5683      0.00000
   1724       7.5766      0.00000
   1725       7.5851      0.00000
   1726       7.5900      0.00000
   1727       7.5963      0.00000
   1728       7.5992      0.00000
   1729       7.6112      0.00000
   1730       7.6120      0.00000
   1731       7.6231      0.00000
   1732       7.6253      0.00000
   1733       7.6495      0.00000
   1734       7.6497      0.00000
   1735       7.6593      0.00000
   1736       7.6686      0.00000
   1737       7.6775      0.00000
   1738       7.6778      0.00000
   1739       7.6887      0.00000
   1740       7.6922      0.00000
   1741       7.7016      0.00000
   1742       7.7060      0.00000
   1743       7.7129      0.00000
   1744       7.7237      0.00000
   1745       7.7434      0.00000
   1746       7.7521      0.00000
   1747       7.7661      0.00000
   1748       7.7903      0.00000
   1749       7.7941      0.00000
   1750       7.7992      0.00000
   1751       7.8064      0.00000
   1752       7.8079      0.00000
   1753       7.8334      0.00000
   1754       7.8426      0.00000
   1755       7.8869      0.00000
   1756       7.9054      0.00000
   1757       7.9207      0.00000
   1758       7.9400      0.00000
   1759       7.9739      0.00000
   1760       7.9781      0.00000
   1761       8.0001      0.00000
   1762       8.0024      0.00000
   1763       8.0219      0.00000
   1764       8.0269      0.00000
   1765       8.0330      0.00000
   1766       8.0490      0.00000
   1767       8.0535      0.00000
   1768       8.0569      0.00000
   1769       8.0595      0.00000
   1770       8.0661      0.00000
   1771       8.0750      0.00000
   1772       8.0787      0.00000
   1773       8.1012      0.00000
   1774       8.1080      0.00000
   1775       8.1289      0.00000
   1776       8.1393      0.00000
   1777       8.1429      0.00000
   1778       8.1470      0.00000
   1779       8.1526      0.00000
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   1784       8.1970      0.00000
   1785       8.2019      0.00000
   1786       8.2133      0.00000
   1787       8.2212      0.00000
   1788       8.2344      0.00000
   1789       8.2400      0.00000
   1790       8.2440      0.00000
   1791       8.2478      0.00000
   1792       8.2570      0.00000
   1793       8.2629      0.00000
   1794       8.2673      0.00000
   1795       8.2820      0.00000
   1796       8.2930      0.00000
   1797       8.2943      0.00000
   1798       8.2993      0.00000
   1799       8.3034      0.00000
   1800       8.3138      0.00000
   1801       8.3164      0.00000
   1802       8.3234      0.00000
   1803       8.3319      0.00000
   1804       8.3356      0.00000
   1805       8.3393      0.00000
   1806       8.3459      0.00000
   1807       8.3645      0.00000
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   1809       8.3807      0.00000
   1810       8.3863      0.00000
   1811       8.3900      0.00000
   1812       8.4011      0.00000
   1813       8.4065      0.00000
   1814       8.4128      0.00000
   1815       8.4283      0.00000
   1816       8.4341      0.00000
   1817       8.4387      0.00000
   1818       8.4461      0.00000
   1819       8.4533      0.00000
   1820       8.4579      0.00000
   1821       8.4643      0.00000
   1822       8.4786      0.00000
   1823       8.4963      0.00000
   1824       8.5016      0.00000
   1825       8.5132      0.00000
   1826       8.5252      0.00000
   1827       8.5334      0.00000
   1828       8.5414      0.00000
   1829       8.5519      0.00000
   1830       8.5563      0.00000
   1831       8.5687      0.00000
   1832       8.5880      0.00000
   1833       8.6279      0.00000
   1834       8.6428      0.00000
   1835       8.6529      0.00000
   1836       8.6611      0.00000
   1837       8.6712      0.00000
   1838       8.6712      0.00000
   1839       8.6817      0.00000
   1840       8.6937      0.00000
   1841       8.7028      0.00000
   1842       8.7111      0.00000
   1843       8.7209      0.00000
   1844       8.7236      0.00000
   1845       8.7385      0.00000
   1846       8.7461      0.00000
   1847       8.7542      0.00000
   1848       8.7602      0.00000
   1849       8.7673      0.00000
   1850       8.7846      0.00000
   1851       8.7965      0.00000
   1852       8.8090      0.00000
   1853       8.8159      0.00000
   1854       8.8230      0.00000
   1855       8.8324      0.00000
   1856       8.8463      0.00000
   1857       8.8600      0.00000
   1858       8.8699      0.00000
   1859       8.8790      0.00000
   1860       8.8910      0.00000
   1861       8.9049      0.00000
   1862       8.9172      0.00000
   1863       8.9289      0.00000
   1864       8.9358      0.00000
   1865       8.9446      0.00000
   1866       8.9527      0.00000
   1867       8.9586      0.00000
   1868       8.9756      0.00000
   1869       8.9806      0.00000
   1870       8.9903      0.00000
   1871       9.0046      0.00000
   1872       9.0077      0.00000
   1873       9.0172      0.00000
   1874       9.0240      0.00000
   1875       9.0450      0.00000
   1876       9.0487      0.00000
   1877       9.0571      0.00000
   1878       9.0631      0.00000
   1879       9.0737      0.00000
   1880       9.0956      0.00000
   1881       9.1014      0.00000
   1882       9.1062      0.00000
   1883       9.1236      0.00000
   1884       9.1458      0.00000
   1885       9.1561      0.00000
   1886       9.1684      0.00000
   1887       9.1813      0.00000
   1888       9.2015      0.00000
   1889       9.2113      0.00000
   1890       9.2330      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0410      1.00000
      2     -55.0388      1.00000
      3     -54.1968      1.00000
      4     -54.1949      1.00000
      5     -54.1903      1.00000
      6     -54.1884      1.00000
      7     -54.1787      1.00000
      8     -54.1778      1.00000
      9     -54.1607      1.00000
     10     -54.1574      1.00000
     11     -54.1569      1.00000
     12     -54.1545      1.00000
     13     -54.1532      1.00000
     14     -54.1523      1.00000
     15     -54.1496      1.00000
     16     -54.1484      1.00000
     17     -54.1347      1.00000
     18     -54.1345      1.00000
     19     -54.1324      1.00000
     20     -54.1307      1.00000
     21     -54.1304      1.00000
     22     -54.1303      1.00000
     23     -54.1300      1.00000
     24     -54.1293      1.00000
     25     -54.1288      1.00000
     26     -54.1282      1.00000
     27     -54.1233      1.00000
     28     -54.1225      1.00000
     29     -54.1212      1.00000
     30     -54.1193      1.00000
     31     -54.1192      1.00000
     32     -54.1186      1.00000
     33     -54.1183      1.00000
     34     -54.1157      1.00000
     35     -54.1155      1.00000
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   1769       8.0759      0.00000
   1770       8.0970      0.00000
   1771       8.1000      0.00000
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   1773       8.1149      0.00000
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   1595       2.1817      1.00000
   1596       2.1856      1.00000
   1597       2.1872      1.00000
   1598       2.1897      1.00000
   1599       2.1904      1.00000
   1600       2.1983      1.00000
   1601       4.5083      0.00000
   1602       4.8645      0.00000
   1603       4.8714      0.00000
   1604       4.9218      0.00000
   1605       4.9340      0.00000
   1606       4.9368      0.00000
   1607       4.9753      0.00000
   1608       4.9806      0.00000
   1609       5.2825      0.00000
   1610       5.2998      0.00000
   1611       5.3295      0.00000
   1612       5.5843      0.00000
   1613       5.5987      0.00000
   1614       5.6174      0.00000
   1615       5.6217      0.00000
   1616       5.7808      0.00000
   1617       5.8108      0.00000
   1618       5.8208      0.00000
   1619       5.8704      0.00000
   1620       5.8759      0.00000
   1621       5.8882      0.00000
   1622       5.9277      0.00000
   1623       5.9336      0.00000
   1624       5.9516      0.00000
   1625       6.0125      0.00000
   1626       6.0195      0.00000
   1627       6.0408      0.00000
   1628       6.0858      0.00000
   1629       6.1568      0.00000
   1630       6.2823      0.00000
   1631       6.3016      0.00000
   1632       6.3184      0.00000
   1633       6.3519      0.00000
   1634       6.3595      0.00000
   1635       6.3728      0.00000
   1636       6.4033      0.00000
   1637       6.4109      0.00000
   1638       6.4367      0.00000
   1639       6.4605      0.00000
   1640       6.4718      0.00000
   1641       6.5285      0.00000
   1642       6.5637      0.00000
   1643       6.5807      0.00000
   1644       6.6537      0.00000
   1645       6.6643      0.00000
   1646       6.6686      0.00000
   1647       6.6791      0.00000
   1648       6.6801      0.00000
   1649       6.7028      0.00000
   1650       6.7098      0.00000
   1651       6.7155      0.00000
   1652       6.7337      0.00000
   1653       6.8103      0.00000
   1654       6.8269      0.00000
   1655       6.8323      0.00000
   1656       6.8523      0.00000
   1657       6.8544      0.00000
   1658       6.8668      0.00000
   1659       6.8824      0.00000
   1660       6.8904      0.00000
   1661       6.8982      0.00000
   1662       6.9040      0.00000
   1663       6.9089      0.00000
   1664       6.9362      0.00000
   1665       6.9416      0.00000
   1666       6.9433      0.00000
   1667       6.9481      0.00000
   1668       6.9581      0.00000
   1669       6.9628      0.00000
   1670       6.9759      0.00000
   1671       6.9835      0.00000
   1672       6.9919      0.00000
   1673       6.9944      0.00000
   1674       7.0014      0.00000
   1675       7.0233      0.00000
   1676       7.0508      0.00000
   1677       7.0925      0.00000
   1678       7.1045      0.00000
   1679       7.1181      0.00000
   1680       7.1303      0.00000
   1681       7.1408      0.00000
   1682       7.1464      0.00000
   1683       7.1559      0.00000
   1684       7.1578      0.00000
   1685       7.1687      0.00000
   1686       7.1760      0.00000
   1687       7.1816      0.00000
   1688       7.1834      0.00000
   1689       7.1887      0.00000
   1690       7.2050      0.00000
   1691       7.2093      0.00000
   1692       7.2203      0.00000
   1693       7.2242      0.00000
   1694       7.2315      0.00000
   1695       7.2342      0.00000
   1696       7.2431      0.00000
   1697       7.2459      0.00000
   1698       7.2530      0.00000
   1699       7.2544      0.00000
   1700       7.2649      0.00000
   1701       7.2711      0.00000
   1702       7.2715      0.00000
   1703       7.2769      0.00000
   1704       7.2815      0.00000
   1705       7.2851      0.00000
   1706       7.2966      0.00000
   1707       7.4319      0.00000
   1708       7.4382      0.00000
   1709       7.4410      0.00000
   1710       7.4556      0.00000
   1711       7.4816      0.00000
   1712       7.4819      0.00000
   1713       7.4872      0.00000
   1714       7.4938      0.00000
   1715       7.5042      0.00000
   1716       7.5146      0.00000
   1717       7.5183      0.00000
   1718       7.5210      0.00000
   1719       7.5291      0.00000
   1720       7.5386      0.00000
   1721       7.5443      0.00000
   1722       7.5447      0.00000
   1723       7.5564      0.00000
   1724       7.5768      0.00000
   1725       7.5776      0.00000
   1726       7.5904      0.00000
   1727       7.5925      0.00000
   1728       7.6109      0.00000
   1729       7.6121      0.00000
   1730       7.6236      0.00000
   1731       7.6342      0.00000
   1732       7.6359      0.00000
   1733       7.6487      0.00000
   1734       7.6512      0.00000
   1735       7.6555      0.00000
   1736       7.6679      0.00000
   1737       7.6721      0.00000
   1738       7.6734      0.00000
   1739       7.6817      0.00000
   1740       7.6866      0.00000
   1741       7.6966      0.00000
   1742       7.7171      0.00000
   1743       7.7211      0.00000
   1744       7.7269      0.00000
   1745       7.7386      0.00000
   1746       7.7398      0.00000
   1747       7.7522      0.00000
   1748       7.7537      0.00000
   1749       7.7658      0.00000
   1750       7.7890      0.00000
   1751       7.8074      0.00000
   1752       7.8103      0.00000
   1753       7.8197      0.00000
   1754       7.8722      0.00000
   1755       7.9186      0.00000
   1756       7.9266      0.00000
   1757       7.9511      0.00000
   1758       7.9562      0.00000
   1759       7.9811      0.00000
   1760       7.9869      0.00000
   1761       8.0050      0.00000
   1762       8.0108      0.00000
   1763       8.0189      0.00000
   1764       8.0292      0.00000
   1765       8.0350      0.00000
   1766       8.0502      0.00000
   1767       8.0527      0.00000
   1768       8.0688      0.00000
   1769       8.0750      0.00000
   1770       8.0780      0.00000
   1771       8.0887      0.00000
   1772       8.0979      0.00000
   1773       8.1074      0.00000
   1774       8.1151      0.00000
   1775       8.1229      0.00000
   1776       8.1249      0.00000
   1777       8.1360      0.00000
   1778       8.1425      0.00000
   1779       8.1507      0.00000
   1780       8.1558      0.00000
   1781       8.1578      0.00000
   1782       8.1744      0.00000
   1783       8.1765      0.00000
   1784       8.1835      0.00000
   1785       8.1958      0.00000
   1786       8.2015      0.00000
   1787       8.2171      0.00000
   1788       8.2225      0.00000
   1789       8.2287      0.00000
   1790       8.2315      0.00000
   1791       8.2391      0.00000
   1792       8.2453      0.00000
   1793       8.2508      0.00000
   1794       8.2598      0.00000
   1795       8.2655      0.00000
   1796       8.2772      0.00000
   1797       8.2820      0.00000
   1798       8.2873      0.00000
   1799       8.2971      0.00000
   1800       8.3022      0.00000
   1801       8.3105      0.00000
   1802       8.3161      0.00000
   1803       8.3243      0.00000
   1804       8.3373      0.00000
   1805       8.3456      0.00000
   1806       8.3489      0.00000
   1807       8.3545      0.00000
   1808       8.3589      0.00000
   1809       8.3692      0.00000
   1810       8.3749      0.00000
   1811       8.3815      0.00000
   1812       8.3832      0.00000
   1813       8.3935      0.00000
   1814       8.4038      0.00000
   1815       8.4162      0.00000
   1816       8.4384      0.00000
   1817       8.4513      0.00000
   1818       8.4629      0.00000
   1819       8.4696      0.00000
   1820       8.4773      0.00000
   1821       8.4810      0.00000
   1822       8.4966      0.00000
   1823       8.5077      0.00000
   1824       8.5260      0.00000
   1825       8.5457      0.00000
   1826       8.5509      0.00000
   1827       8.5642      0.00000
   1828       8.5764      0.00000
   1829       8.5886      0.00000
   1830       8.5982      0.00000
   1831       8.6072      0.00000
   1832       8.6114      0.00000
   1833       8.6217      0.00000
   1834       8.6360      0.00000
   1835       8.6464      0.00000
   1836       8.6505      0.00000
   1837       8.6631      0.00000
   1838       8.6715      0.00000
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   1841       8.6948      0.00000
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   1845       8.7221      0.00000
   1846       8.7356      0.00000
   1847       8.7459      0.00000
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   1849       8.7741      0.00000
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   1855       8.8339      0.00000
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   1889       9.2145      0.00000
   1890       9.2228      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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      2     -55.0388      1.00000
      3     -54.1968      1.00000
      4     -54.1949      1.00000
      5     -54.1903      1.00000
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     10     -54.1574      1.00000
     11     -54.1569      1.00000
     12     -54.1545      1.00000
     13     -54.1532      1.00000
     14     -54.1523      1.00000
     15     -54.1496      1.00000
     16     -54.1484      1.00000
     17     -54.1347      1.00000
     18     -54.1345      1.00000
     19     -54.1324      1.00000
     20     -54.1307      1.00000
     21     -54.1304      1.00000
     22     -54.1303      1.00000
     23     -54.1300      1.00000
     24     -54.1293      1.00000
     25     -54.1288      1.00000
     26     -54.1282      1.00000
     27     -54.1233      1.00000
     28     -54.1225      1.00000
     29     -54.1212      1.00000
     30     -54.1193      1.00000
     31     -54.1192      1.00000
     32     -54.1186      1.00000
     33     -54.1183      1.00000
     34     -54.1157      1.00000
     35     -54.1155      1.00000
     36     -54.1154      1.00000
     37     -54.1146      1.00000
     38     -54.1136      1.00000
     39     -54.1130      1.00000
     40     -54.1119      1.00000
     41     -54.1111      1.00000
     42     -54.1098      1.00000
     43     -54.1070      1.00000
     44     -54.1057      1.00000
     45     -54.1036      1.00000
     46     -54.1016      1.00000
     47     -54.1004      1.00000
     48     -54.0998      1.00000
     49     -54.0979      1.00000
     50     -54.0937      1.00000
     51     -54.0936      1.00000
     52     -54.0935      1.00000
     53     -54.0931      1.00000
     54     -54.0931      1.00000
     55     -54.0926      1.00000
     56     -54.0925      1.00000
     57     -54.0910      1.00000
     58     -54.0908      1.00000
     59     -54.0907      1.00000
     60     -54.0892      1.00000
     61     -54.0875      1.00000
     62     -54.0864      1.00000
     63     -54.0862      1.00000
     64     -54.0858      1.00000
     65     -54.0852      1.00000
     66     -54.0847      1.00000
     67     -54.0845      1.00000
     68     -54.0840      1.00000
     69     -54.0824      1.00000
     70     -54.0823      1.00000
     71     -54.0807      1.00000
     72     -54.0805      1.00000
     73     -54.0787      1.00000
     74     -54.0783      1.00000
     75     -54.0775      1.00000
     76     -54.0772      1.00000
     77     -54.0770      1.00000
     78     -54.0764      1.00000
     79     -54.0750      1.00000
     80     -54.0745      1.00000
     81     -54.0729      1.00000
     82     -54.0727      1.00000
     83     -54.0720      1.00000
     84     -54.0714      1.00000
     85     -54.0713      1.00000
     86     -54.0706      1.00000
     87     -54.0703      1.00000
     88     -54.0701      1.00000
     89     -54.0700      1.00000
     90     -54.0693      1.00000
     91     -54.0683      1.00000
     92     -54.0682      1.00000
     93     -54.0673      1.00000
     94     -54.0673      1.00000
     95     -54.0642      1.00000
     96     -54.0639      1.00000
     97     -54.0628      1.00000
     98     -54.0603      1.00000
     99     -54.0594      1.00000
    100     -54.0579      1.00000
    101     -54.0573      1.00000
    102     -54.0572      1.00000
    103     -54.0569      1.00000
    104     -54.0569      1.00000
    105     -54.0566      1.00000
    106     -54.0549      1.00000
    107     -54.0524      1.00000
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    109     -54.0508      1.00000
    110     -54.0507      1.00000
    111     -54.0490      1.00000
    112     -54.0489      1.00000
    113     -54.0488      1.00000
    114     -54.0488      1.00000
    115     -54.0477      1.00000
    116     -54.0475      1.00000
    117     -54.0471      1.00000
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    120     -54.0467      1.00000
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    123     -54.0447      1.00000
    124     -54.0446      1.00000
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    126     -54.0437      1.00000
    127     -54.0431      1.00000
    128     -54.0430      1.00000
    129     -54.0425      1.00000
    130     -54.0415      1.00000
    131     -54.0392      1.00000
    132     -54.0390      1.00000
    133     -54.0358      1.00000
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    135     -54.0313      1.00000
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    138     -54.0306      1.00000
    139     -54.0301      1.00000
    140     -54.0299      1.00000
    141     -54.0291      1.00000
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    143     -54.0256      1.00000
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    148     -54.0208      1.00000
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    150     -54.0204      1.00000
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    152     -54.0186      1.00000
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    156     -54.0152      1.00000
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    159     -54.0083      1.00000
    160     -54.0058      1.00000
    161     -54.0045      1.00000
    162     -54.0040      1.00000
    163     -54.0001      1.00000
    164     -53.9995      1.00000
    165     -53.9983      1.00000
    166     -53.9973      1.00000
    167     -53.9971      1.00000
    168     -53.9942      1.00000
    169     -53.9928      1.00000
    170     -53.9923      1.00000
    171     -53.9864      1.00000
    172     -53.9856      1.00000
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    174     -53.9854      1.00000
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    177     -53.9835      1.00000
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    179     -53.9828      1.00000
    180     -53.9783      1.00000
    181     -53.9771      1.00000
    182     -53.9758      1.00000
    183     -53.9671      1.00000
    184     -53.9662      1.00000
    185     -53.9660      1.00000
    186     -53.9646      1.00000
    187     -53.9624      1.00000
    188     -53.9600      1.00000
    189     -53.9586      1.00000
    190     -53.9529      1.00000
    191     -53.9258      1.00000
    192     -53.9242      1.00000
    193     -53.8391      1.00000
    194     -53.8373      1.00000
    195     -38.6797      1.00000
    196     -38.6789      1.00000
    197     -38.6749      1.00000
    198     -38.6741      1.00000
    199     -38.6373      1.00000
    200     -38.6366      1.00000
    201     -38.6291      1.00000
    202     -38.6289      1.00000
    203     -38.6284      1.00000
    204     -38.6284      1.00000
    205     -38.6236      1.00000
    206     -38.6231      1.00000
    207     -38.6115      1.00000
    208     -38.6108      1.00000
    209     -38.6017      1.00000
    210     -38.5984      1.00000
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    212     -38.5918      1.00000
    213     -38.5608      1.00000
    214     -38.5602      1.00000
    215     -38.5526      1.00000
    216     -38.5522      1.00000
    217     -38.5263      1.00000
    218     -38.5230      1.00000
    219     -37.2495      1.00000
    220     -37.2448      1.00000
    221     -37.1992      1.00000
    222     -37.1972      1.00000
    223     -37.1919      1.00000
    224     -37.1908      1.00000
    225     -37.1511      1.00000
    226     -37.1499      1.00000
    227     -37.0914      1.00000
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    230     -37.0724      1.00000
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    238     -37.0247      1.00000
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    240     -37.0187      1.00000
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    242     -37.0100      1.00000
    243     -36.9897      1.00000
    244     -36.9892      1.00000
    245     -36.8994      1.00000
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    247     -36.8642      1.00000
    248     -36.8635      1.00000
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    250     -36.8504      1.00000
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    262     -36.8055      1.00000
    263     -36.7994      1.00000
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    266     -36.7669      1.00000
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    270     -36.7542      1.00000
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    275     -31.4302      1.00000
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    280     -31.3916      1.00000
    281     -18.5459      1.00000
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   1427       0.9384      1.00000
   1428       0.9450      1.00000
   1429       0.9515      1.00000
   1430       0.9561      1.00000
   1431       0.9662      1.00000
   1432       0.9700      1.00000
   1433       0.9739      1.00000
   1434       0.9745      1.00000
   1435       1.0003      1.00000
   1436       1.0010      1.00000
   1437       1.0171      1.00000
   1438       1.0293      1.00000
   1439       1.0321      1.00000
   1440       1.0389      1.00000
   1441       1.0557      1.00000
   1442       1.0612      1.00000
   1443       1.0655      1.00000
   1444       1.0803      1.00000
   1445       1.0834      1.00000
   1446       1.0940      1.00000
   1447       1.1042      1.00000
   1448       1.1186      1.00000
   1449       1.1192      1.00000
   1450       1.1307      1.00000
   1451       1.1347      1.00000
   1452       1.1492      1.00000
   1453       1.1740      1.00000
   1454       1.1874      1.00000
   1455       1.1968      1.00000
   1456       1.2055      1.00000
   1457       1.2061      1.00000
   1458       1.2166      1.00000
   1459       1.2280      1.00000
   1460       1.2345      1.00000
   1461       1.2380      1.00000
   1462       1.2430      1.00000
   1463       1.2519      1.00000
   1464       1.2585      1.00000
   1465       1.2672      1.00000
   1466       1.2762      1.00000
   1467       1.2822      1.00000
   1468       1.2926      1.00000
   1469       1.2968      1.00000
   1470       1.3072      1.00000
   1471       1.3086      1.00000
   1472       1.3188      1.00000
   1473       1.3208      1.00000
   1474       1.3227      1.00000
   1475       1.3315      1.00000
   1476       1.3365      1.00000
   1477       1.3375      1.00000
   1478       1.3396      1.00000
   1479       1.3502      1.00000
   1480       1.3628      1.00000
   1481       1.3645      1.00000
   1482       1.3677      1.00000
   1483       1.3724      1.00000
   1484       1.3804      1.00000
   1485       1.3808      1.00000
   1486       1.3899      1.00000
   1487       1.3921      1.00000
   1488       1.3942      1.00000
   1489       1.4029      1.00000
   1490       1.4098      1.00000
   1491       1.4125      1.00000
   1492       1.4196      1.00000
   1493       1.4212      1.00000
   1494       1.4271      1.00000
   1495       1.4282      1.00000
   1496       1.4335      1.00000
   1497       1.4382      1.00000
   1498       1.4468      1.00000
   1499       1.4495      1.00000
   1500       1.4507      1.00000
   1501       1.4544      1.00000
   1502       1.4633      1.00000
   1503       1.4642      1.00000
   1504       1.4675      1.00000
   1505       1.4688      1.00000
   1506       1.4765      1.00000
   1507       1.4777      1.00000
   1508       1.4817      1.00000
   1509       1.4842      1.00000
   1510       1.4908      1.00000
   1511       1.4913      1.00000
   1512       1.5030      1.00000
   1513       1.5040      1.00000
   1514       1.5107      1.00000
   1515       1.5132      1.00000
   1516       1.5184      1.00000
   1517       1.5192      1.00000
   1518       1.5219      1.00000
   1519       1.5321      1.00000
   1520       1.5329      1.00000
   1521       1.5352      1.00000
   1522       1.5363      1.00000
   1523       1.5429      1.00000
   1524       1.5437      1.00000
   1525       1.5490      1.00000
   1526       1.5586      1.00000
   1527       1.5653      1.00000
   1528       1.5686      1.00000
   1529       1.5714      1.00000
   1530       1.5752      1.00000
   1531       1.5840      1.00000
   1532       1.5852      1.00000
   1533       1.5895      1.00000
   1534       1.5917      1.00000
   1535       1.5994      1.00000
   1536       1.5997      1.00000
   1537       1.6112      1.00000
   1538       1.6117      1.00000
   1539       1.6204      1.00000
   1540       1.6222      1.00000
   1541       1.6271      1.00000
   1542       1.6366      1.00000
   1543       1.6373      1.00000
   1544       1.6449      1.00000
   1545       1.6565      1.00000
   1546       1.6599      1.00000
   1547       1.6619      1.00000
   1548       1.6693      1.00000
   1549       1.6838      1.00000
   1550       1.6875      1.00000
   1551       1.6922      1.00000
   1552       1.6953      1.00000
   1553       1.7339      1.00000
   1554       1.7389      1.00000
   1555       1.7493      1.00000
   1556       1.7599      1.00000
   1557       1.7786      1.00000
   1558       1.7860      1.00000
   1559       1.7869      1.00000
   1560       1.7964      1.00000
   1561       1.8144      1.00000
   1562       1.8235      1.00000
   1563       1.8389      1.00000
   1564       1.8500      1.00000
   1565       1.8573      1.00000
   1566       1.8654      1.00000
   1567       1.8657      1.00000
   1568       1.8785      1.00000
   1569       1.8878      1.00000
   1570       1.8924      1.00000
   1571       1.9036      1.00000
   1572       1.9082      1.00000
   1573       1.9208      1.00000
   1574       1.9216      1.00000
   1575       1.9301      1.00000
   1576       1.9378      1.00000
   1577       1.9695      1.00000
   1578       1.9708      1.00000
   1579       1.9779      1.00000
   1580       1.9868      1.00000
   1581       2.0014      1.00000
   1582       2.0130      1.00000
   1583       2.0170      1.00000
   1584       2.0189      1.00000
   1585       2.0789      1.00000
   1586       2.0959      1.00000
   1587       2.1064      1.00000
   1588       2.1124      1.00000
   1589       2.1284      1.00000
   1590       2.1405      1.00000
   1591       2.1417      1.00000
   1592       2.1571      1.00000
   1593       2.1674      1.00000
   1594       2.1748      1.00000
   1595       2.1786      1.00000
   1596       2.1855      1.00000
   1597       2.1863      1.00000
   1598       2.1920      1.00000
   1599       2.1940      1.00000
   1600       2.1957      1.00000
   1601       4.5072      0.00000
   1602       4.8619      0.00000
   1603       4.8730      0.00000
   1604       4.9247      0.00000
   1605       4.9257      0.00000
   1606       4.9489      0.00000
   1607       4.9751      0.00000
   1608       4.9790      0.00000
   1609       5.2880      0.00000
   1610       5.2936      0.00000
   1611       5.3322      0.00000
   1612       5.5744      0.00000
   1613       5.5951      0.00000
   1614       5.6168      0.00000
   1615       5.6229      0.00000
   1616       5.7719      0.00000
   1617       5.8063      0.00000
   1618       5.8387      0.00000
   1619       5.8618      0.00000
   1620       5.8808      0.00000
   1621       5.8829      0.00000
   1622       5.9102      0.00000
   1623       5.9292      0.00000
   1624       5.9573      0.00000
   1625       6.0354      0.00000
   1626       6.0360      0.00000
   1627       6.0574      0.00000
   1628       6.0764      0.00000
   1629       6.1613      0.00000
   1630       6.2676      0.00000
   1631       6.3099      0.00000
   1632       6.3241      0.00000
   1633       6.3550      0.00000
   1634       6.3671      0.00000
   1635       6.3785      0.00000
   1636       6.3811      0.00000
   1637       6.4099      0.00000
   1638       6.4292      0.00000
   1639       6.4480      0.00000
   1640       6.4594      0.00000
   1641       6.5442      0.00000
   1642       6.5490      0.00000
   1643       6.5973      0.00000
   1644       6.6443      0.00000
   1645       6.6609      0.00000
   1646       6.6675      0.00000
   1647       6.6755      0.00000
   1648       6.6902      0.00000
   1649       6.6919      0.00000
   1650       6.7152      0.00000
   1651       6.7157      0.00000
   1652       6.7458      0.00000
   1653       6.8251      0.00000
   1654       6.8301      0.00000
   1655       6.8366      0.00000
   1656       6.8495      0.00000
   1657       6.8546      0.00000
   1658       6.8661      0.00000
   1659       6.8764      0.00000
   1660       6.8830      0.00000
   1661       6.8864      0.00000
   1662       6.8990      0.00000
   1663       6.9056      0.00000
   1664       6.9282      0.00000
   1665       6.9406      0.00000
   1666       6.9494      0.00000
   1667       6.9526      0.00000
   1668       6.9619      0.00000
   1669       6.9734      0.00000
   1670       6.9772      0.00000
   1671       6.9818      0.00000
   1672       6.9844      0.00000
   1673       6.9964      0.00000
   1674       6.9998      0.00000
   1675       7.0220      0.00000
   1676       7.0557      0.00000
   1677       7.0879      0.00000
   1678       7.0901      0.00000
   1679       7.1327      0.00000
   1680       7.1331      0.00000
   1681       7.1416      0.00000
   1682       7.1506      0.00000
   1683       7.1599      0.00000
   1684       7.1633      0.00000
   1685       7.1678      0.00000
   1686       7.1713      0.00000
   1687       7.1778      0.00000
   1688       7.1924      0.00000
   1689       7.1943      0.00000
   1690       7.2075      0.00000
   1691       7.2094      0.00000
   1692       7.2195      0.00000
   1693       7.2244      0.00000
   1694       7.2268      0.00000
   1695       7.2326      0.00000
   1696       7.2422      0.00000
   1697       7.2453      0.00000
   1698       7.2516      0.00000
   1699       7.2557      0.00000
   1700       7.2596      0.00000
   1701       7.2656      0.00000
   1702       7.2709      0.00000
   1703       7.2755      0.00000
   1704       7.2850      0.00000
   1705       7.2889      0.00000
   1706       7.2999      0.00000
   1707       7.4139      0.00000
   1708       7.4181      0.00000
   1709       7.4416      0.00000
   1710       7.4545      0.00000
   1711       7.4718      0.00000
   1712       7.4899      0.00000
   1713       7.4958      0.00000
   1714       7.4966      0.00000
   1715       7.5033      0.00000
   1716       7.5099      0.00000
   1717       7.5200      0.00000
   1718       7.5290      0.00000
   1719       7.5310      0.00000
   1720       7.5384      0.00000
   1721       7.5451      0.00000
   1722       7.5470      0.00000
   1723       7.5594      0.00000
   1724       7.5801      0.00000
   1725       7.5864      0.00000
   1726       7.5949      0.00000
   1727       7.6031      0.00000
   1728       7.6047      0.00000
   1729       7.6205      0.00000
   1730       7.6224      0.00000
   1731       7.6305      0.00000
   1732       7.6414      0.00000
   1733       7.6450      0.00000
   1734       7.6490      0.00000
   1735       7.6653      0.00000
   1736       7.6656      0.00000
   1737       7.6711      0.00000
   1738       7.6795      0.00000
   1739       7.6865      0.00000
   1740       7.6932      0.00000
   1741       7.7023      0.00000
   1742       7.7089      0.00000
   1743       7.7195      0.00000
   1744       7.7223      0.00000
   1745       7.7298      0.00000
   1746       7.7356      0.00000
   1747       7.7372      0.00000
   1748       7.7517      0.00000
   1749       7.7721      0.00000
   1750       7.7913      0.00000
   1751       7.7928      0.00000
   1752       7.8065      0.00000
   1753       7.8143      0.00000
   1754       7.8832      0.00000
   1755       7.9248      0.00000
   1756       7.9282      0.00000
   1757       7.9591      0.00000
   1758       7.9708      0.00000
   1759       7.9776      0.00000
   1760       7.9836      0.00000
   1761       8.0005      0.00000
   1762       8.0045      0.00000
   1763       8.0146      0.00000
   1764       8.0245      0.00000
   1765       8.0378      0.00000
   1766       8.0497      0.00000
   1767       8.0558      0.00000
   1768       8.0635      0.00000
   1769       8.0712      0.00000
   1770       8.0903      0.00000
   1771       8.0928      0.00000
   1772       8.1011      0.00000
   1773       8.1076      0.00000
   1774       8.1138      0.00000
   1775       8.1246      0.00000
   1776       8.1300      0.00000
   1777       8.1359      0.00000
   1778       8.1482      0.00000
   1779       8.1514      0.00000
   1780       8.1572      0.00000
   1781       8.1614      0.00000
   1782       8.1716      0.00000
   1783       8.1839      0.00000
   1784       8.1879      0.00000
   1785       8.1922      0.00000
   1786       8.1951      0.00000
   1787       8.2049      0.00000
   1788       8.2113      0.00000
   1789       8.2168      0.00000
   1790       8.2197      0.00000
   1791       8.2363      0.00000
   1792       8.2429      0.00000
   1793       8.2481      0.00000
   1794       8.2582      0.00000
   1795       8.2669      0.00000
   1796       8.2720      0.00000
   1797       8.2856      0.00000
   1798       8.2888      0.00000
   1799       8.2933      0.00000
   1800       8.2986      0.00000
   1801       8.3091      0.00000
   1802       8.3115      0.00000
   1803       8.3203      0.00000
   1804       8.3294      0.00000
   1805       8.3366      0.00000
   1806       8.3490      0.00000
   1807       8.3560      0.00000
   1808       8.3658      0.00000
   1809       8.3724      0.00000
   1810       8.3802      0.00000
   1811       8.3871      0.00000
   1812       8.3926      0.00000
   1813       8.4047      0.00000
   1814       8.4228      0.00000
   1815       8.4308      0.00000
   1816       8.4468      0.00000
   1817       8.4589      0.00000
   1818       8.4672      0.00000
   1819       8.4696      0.00000
   1820       8.4808      0.00000
   1821       8.4949      0.00000
   1822       8.5063      0.00000
   1823       8.5133      0.00000
   1824       8.5197      0.00000
   1825       8.5387      0.00000
   1826       8.5557      0.00000
   1827       8.5776      0.00000
   1828       8.5868      0.00000
   1829       8.5901      0.00000
   1830       8.6013      0.00000
   1831       8.6039      0.00000
   1832       8.6202      0.00000
   1833       8.6282      0.00000
   1834       8.6356      0.00000
   1835       8.6456      0.00000
   1836       8.6546      0.00000
   1837       8.6615      0.00000
   1838       8.6718      0.00000
   1839       8.6776      0.00000
   1840       8.6844      0.00000
   1841       8.6897      0.00000
   1842       8.6997      0.00000
   1843       8.7066      0.00000
   1844       8.7199      0.00000
   1845       8.7300      0.00000
   1846       8.7437      0.00000
   1847       8.7529      0.00000
   1848       8.7613      0.00000
   1849       8.7692      0.00000
   1850       8.7850      0.00000
   1851       8.7907      0.00000
   1852       8.8035      0.00000
   1853       8.8139      0.00000
   1854       8.8255      0.00000
   1855       8.8412      0.00000
   1856       8.8456      0.00000
   1857       8.8501      0.00000
   1858       8.8642      0.00000
   1859       8.8756      0.00000
   1860       8.8875      0.00000
   1861       8.8980      0.00000
   1862       8.9114      0.00000
   1863       8.9166      0.00000
   1864       8.9289      0.00000
   1865       8.9472      0.00000
   1866       8.9514      0.00000
   1867       8.9578      0.00000
   1868       8.9636      0.00000
   1869       8.9791      0.00000
   1870       8.9961      0.00000
   1871       9.0029      0.00000
   1872       9.0057      0.00000
   1873       9.0278      0.00000
   1874       9.0328      0.00000
   1875       9.0449      0.00000
   1876       9.0518      0.00000
   1877       9.0621      0.00000
   1878       9.0809      0.00000
   1879       9.0855      0.00000
   1880       9.1028      0.00000
   1881       9.1126      0.00000
   1882       9.1286      0.00000
   1883       9.1307      0.00000
   1884       9.1368      0.00000
   1885       9.1538      0.00000
   1886       9.1616      0.00000
   1887       9.1806      0.00000
   1888       9.1919      0.00000
   1889       9.2037      0.00000
   1890       9.2312      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9324      1.00000
      2     -54.9302      1.00000
      3     -49.7700      1.00000
      4     -49.7664      1.00000
      5     -49.7641      1.00000
      6     -49.7615      1.00000
      7     -49.7609      1.00000
      8     -49.7603      1.00000
      9     -49.7087      1.00000
     10     -49.7082      1.00000
     11     -49.7055      1.00000
     12     -49.7003      1.00000
     13     -49.6995      1.00000
     14     -49.6986      1.00000
     15     -49.6974      1.00000
     16     -49.6914      1.00000
     17     -49.6839      1.00000
     18     -49.6808      1.00000
     19     -49.6775      1.00000
     20     -49.6748      1.00000
     21     -49.6741      1.00000
     22     -49.6735      1.00000
     23     -49.6537      1.00000
     24     -49.6528      1.00000
     25     -49.6476      1.00000
     26     -49.6465      1.00000
     27     -49.6372      1.00000
     28     -49.6351      1.00000
     29     -49.6321      1.00000
     30     -49.6317      1.00000
     31     -49.6276      1.00000
     32     -49.6260      1.00000
     33     -49.6259      1.00000
     34     -49.6257      1.00000
     35     -49.6255      1.00000
     36     -49.6238      1.00000
     37     -49.6237      1.00000
     38     -49.6236      1.00000
     39     -49.6232      1.00000
     40     -49.6227      1.00000
     41     -49.6217      1.00000
     42     -49.6199      1.00000
     43     -49.6166      1.00000
     44     -49.6155      1.00000
     45     -49.6138      1.00000
     46     -49.6127      1.00000
     47     -49.6114      1.00000
     48     -49.6108      1.00000
     49     -49.6104      1.00000
     50     -49.6101      1.00000
     51     -49.6090      1.00000
     52     -49.6078      1.00000
     53     -49.6043      1.00000
     54     -49.6037      1.00000
     55     -49.6032      1.00000
     56     -49.6028      1.00000
     57     -49.6019      1.00000
     58     -49.6004      1.00000
     59     -49.5986      1.00000
     60     -49.5982      1.00000
     61     -49.5979      1.00000
     62     -49.5976      1.00000
     63     -49.5970      1.00000
     64     -49.5960      1.00000
     65     -49.5950      1.00000
     66     -49.5941      1.00000
     67     -49.5925      1.00000
     68     -49.5912      1.00000
     69     -49.5910      1.00000
     70     -49.5905      1.00000
     71     -49.5890      1.00000
     72     -49.5874      1.00000
     73     -49.5874      1.00000
     74     -49.5868      1.00000
     75     -49.5861      1.00000
     76     -49.5851      1.00000
     77     -49.5831      1.00000
     78     -49.5828      1.00000
     79     -49.5828      1.00000
     80     -49.5825      1.00000
     81     -49.5821      1.00000
     82     -49.5812      1.00000
     83     -49.5812      1.00000
     84     -49.5811      1.00000
     85     -49.5795      1.00000
     86     -49.5793      1.00000
     87     -49.5791      1.00000
     88     -49.5784      1.00000
     89     -49.5781      1.00000
     90     -49.5769      1.00000
     91     -49.5762      1.00000
     92     -49.5759      1.00000
     93     -49.5757      1.00000
     94     -49.5754      1.00000
     95     -49.5753      1.00000
     96     -49.5752      1.00000
     97     -49.5734      1.00000
     98     -49.5727      1.00000
     99     -49.5708      1.00000
    100     -49.5699      1.00000
    101     -49.5683      1.00000
    102     -49.5678      1.00000
    103     -49.5676      1.00000
    104     -49.5672      1.00000
    105     -49.5670      1.00000
    106     -49.5661      1.00000
    107     -49.5659      1.00000
    108     -49.5652      1.00000
    109     -49.5646      1.00000
    110     -49.5645      1.00000
    111     -49.5644      1.00000
    112     -49.5630      1.00000
    113     -49.5625      1.00000
    114     -49.5618      1.00000
    115     -49.5616      1.00000
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   1538       4.3992      0.00000
   1539       4.4017      0.00000
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   1562       4.5787      0.00000
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   1564       4.5985      0.00000
   1565       4.6061      0.00000
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   1567       4.6358      0.00000
   1568       4.6449      0.00000
   1569       4.6471      0.00000
   1570       4.6552      0.00000
   1571       4.6590      0.00000
   1572       4.6643      0.00000
   1573       4.6697      0.00000
   1574       4.6907      0.00000
   1575       4.6953      0.00000
   1576       4.6965      0.00000
   1577       4.7057      0.00000
   1578       4.7270      0.00000
   1579       4.7282      0.00000
   1580       4.7442      0.00000
   1581       4.7452      0.00000
   1582       4.7562      0.00000
   1583       4.7679      0.00000
   1584       4.7834      0.00000
   1585       4.8316      0.00000
   1586       4.8343      0.00000
   1587       4.8522      0.00000
   1588       4.8539      0.00000
   1589       4.8714      0.00000
   1590       4.8855      0.00000
   1591       4.9003      0.00000
   1592       4.9067      0.00000
   1593       4.9235      0.00000
   1594       4.9425      0.00000
   1595       4.9452      0.00000
   1596       4.9456      0.00000
   1597       4.9501      0.00000
   1598       4.9558      0.00000
   1599       4.9638      0.00000
   1600       4.9668      0.00000
   1601       4.9797      0.00000
   1602       5.2094      0.00000
   1603       5.2224      0.00000
   1604       5.2393      0.00000
   1605       5.2505      0.00000
   1606       5.2899      0.00000
   1607       5.3033      0.00000
   1608       5.3192      0.00000
   1609       5.5894      0.00000
   1610       5.6110      0.00000
   1611       5.6386      0.00000
   1612       5.8562      0.00000
   1613       5.8624      0.00000
   1614       5.8806      0.00000
   1615       5.8944      0.00000
   1616       5.9968      0.00000
   1617       6.0409      0.00000
   1618       6.0822      0.00000
   1619       6.1125      0.00000
   1620       6.1144      0.00000
   1621       6.1315      0.00000
   1622       6.1596      0.00000
   1623       6.1866      0.00000
   1624       6.2322      0.00000
   1625       6.2585      0.00000
   1626       6.3217      0.00000
   1627       6.3300      0.00000
   1628       6.3424      0.00000
   1629       6.3759      0.00000
   1630       6.5265      0.00000
   1631       6.5437      0.00000
   1632       6.5772      0.00000
   1633       6.5888      0.00000
   1634       6.5912      0.00000
   1635       6.6041      0.00000
   1636       6.6131      0.00000
   1637       6.6306      0.00000
   1638       6.6430      0.00000
   1639       6.6471      0.00000
   1640       6.6800      0.00000
   1641       6.7284      0.00000
   1642       6.7643      0.00000
   1643       6.7828      0.00000
   1644       6.8211      0.00000
   1645       6.8255      0.00000
   1646       6.8354      0.00000
   1647       6.8458      0.00000
   1648       6.8559      0.00000
   1649       6.8750      0.00000
   1650       6.8837      0.00000
   1651       6.8962      0.00000
   1652       6.9370      0.00000
   1653       6.9493      0.00000
   1654       6.9739      0.00000
   1655       6.9774      0.00000
   1656       7.0004      0.00000
   1657       7.0026      0.00000
   1658       7.0108      0.00000
   1659       7.0221      0.00000
   1660       7.0361      0.00000
   1661       7.0362      0.00000
   1662       7.0466      0.00000
   1663       7.0605      0.00000
   1664       7.0679      0.00000
   1665       7.0753      0.00000
   1666       7.0759      0.00000
   1667       7.0875      0.00000
   1668       7.0889      0.00000
   1669       7.0947      0.00000
   1670       7.1114      0.00000
   1671       7.1180      0.00000
   1672       7.1255      0.00000
   1673       7.1308      0.00000
   1674       7.1380      0.00000
   1675       7.2242      0.00000
   1676       7.2454      0.00000
   1677       7.2562      0.00000
   1678       7.2610      0.00000
   1679       7.2675      0.00000
   1680       7.2787      0.00000
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   1682       7.2869      0.00000
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   1685       7.3049      0.00000
   1686       7.3078      0.00000
   1687       7.3170      0.00000
   1688       7.3173      0.00000
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   1690       7.3297      0.00000
   1691       7.3443      0.00000
   1692       7.3511      0.00000
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   1694       7.3739      0.00000
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   1696       7.3840      0.00000
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   1698       7.3919      0.00000
   1699       7.3970      0.00000
   1700       7.4017      0.00000
   1701       7.4115      0.00000
   1702       7.4131      0.00000
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   1704       7.4264      0.00000
   1705       7.4430      0.00000
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   1707       7.6056      0.00000
   1708       7.6112      0.00000
   1709       7.6237      0.00000
   1710       7.6311      0.00000
   1711       7.6449      0.00000
   1712       7.6608      0.00000
   1713       7.6735      0.00000
   1714       7.6759      0.00000
   1715       7.6895      0.00000
   1716       7.6921      0.00000
   1717       7.6981      0.00000
   1718       7.7078      0.00000
   1719       7.7086      0.00000
   1720       7.7216      0.00000
   1721       7.7233      0.00000
   1722       7.7302      0.00000
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   1724       7.7669      0.00000
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   1727       7.7796      0.00000
   1728       7.7896      0.00000
   1729       7.7928      0.00000
   1730       7.8022      0.00000
   1731       7.8066      0.00000
   1732       7.8109      0.00000
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   1734       7.8235      0.00000
   1735       7.8270      0.00000
   1736       7.8338      0.00000
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   1738       7.8456      0.00000
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   1800       8.4909      0.00000
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   1890       9.3602      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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      2     -54.9302      1.00000
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     14     -49.6986      1.00000
     15     -49.6974      1.00000
     16     -49.6914      1.00000
     17     -49.6839      1.00000
     18     -49.6808      1.00000
     19     -49.6775      1.00000
     20     -49.6748      1.00000
     21     -49.6741      1.00000
     22     -49.6735      1.00000
     23     -49.6537      1.00000
     24     -49.6528      1.00000
     25     -49.6476      1.00000
     26     -49.6465      1.00000
     27     -49.6372      1.00000
     28     -49.6351      1.00000
     29     -49.6321      1.00000
     30     -49.6317      1.00000
     31     -49.6276      1.00000
     32     -49.6260      1.00000
     33     -49.6259      1.00000
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     35     -49.6255      1.00000
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     40     -49.6227      1.00000
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     44     -49.6155      1.00000
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     47     -49.6114      1.00000
     48     -49.6108      1.00000
     49     -49.6104      1.00000
     50     -49.6101      1.00000
     51     -49.6090      1.00000
     52     -49.6078      1.00000
     53     -49.6043      1.00000
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     55     -49.6032      1.00000
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     57     -49.6019      1.00000
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     59     -49.5986      1.00000
     60     -49.5982      1.00000
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     63     -49.5970      1.00000
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     70     -49.5905      1.00000
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     74     -49.5868      1.00000
     75     -49.5861      1.00000
     76     -49.5851      1.00000
     77     -49.5831      1.00000
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     79     -49.5828      1.00000
     80     -49.5825      1.00000
     81     -49.5821      1.00000
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     84     -49.5811      1.00000
     85     -49.5795      1.00000
     86     -49.5793      1.00000
     87     -49.5791      1.00000
     88     -49.5784      1.00000
     89     -49.5781      1.00000
     90     -49.5769      1.00000
     91     -49.5762      1.00000
     92     -49.5759      1.00000
     93     -49.5757      1.00000
     94     -49.5754      1.00000
     95     -49.5753      1.00000
     96     -49.5752      1.00000
     97     -49.5734      1.00000
     98     -49.5727      1.00000
     99     -49.5708      1.00000
    100     -49.5699      1.00000
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    103     -49.5676      1.00000
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    106     -49.5661      1.00000
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    110     -49.5645      1.00000
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    112     -49.5630      1.00000
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    179     -49.5135      1.00000
    180     -49.5133      1.00000
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    182     -49.5051      1.00000
    183     -49.4945      1.00000
    184     -49.4937      1.00000
    185     -49.4935      1.00000
    186     -49.4931      1.00000
    187     -49.4912      1.00000
    188     -49.4879      1.00000
    189     -49.4877      1.00000
    190     -49.4829      1.00000
    191     -49.4822      1.00000
    192     -49.4804      1.00000
    193     -49.4243      1.00000
    194     -49.4224      1.00000
    195     -38.6703      1.00000
    196     -38.6695      1.00000
    197     -38.6643      1.00000
    198     -38.6635      1.00000
    199     -38.6278      1.00000
    200     -38.6271      1.00000
    201     -38.6192      1.00000
    202     -38.6190      1.00000
    203     -38.6186      1.00000
    204     -38.6186      1.00000
    205     -38.6136      1.00000
    206     -38.6131      1.00000
    207     -38.6041      1.00000
    208     -38.6033      1.00000
    209     -38.5919      1.00000
    210     -38.5887      1.00000
    211     -38.5849      1.00000
    212     -38.5817      1.00000
    213     -38.5536      1.00000
    214     -38.5529      1.00000
    215     -38.5452      1.00000
    216     -38.5447      1.00000
    217     -38.5189      1.00000
    218     -38.5156      1.00000
    219     -37.2298      1.00000
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   1371       3.3803      0.00000
   1372       3.3831      0.00000
   1373       3.3972      0.00000
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   1375       3.4015      0.00000
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   1377       3.4140      0.00000
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   1379       3.4249      0.00000
   1380       3.4313      0.00000
   1381       3.4433      0.00000
   1382       3.4438      0.00000
   1383       3.4484      0.00000
   1384       3.4572      0.00000
   1385       3.4633      0.00000
   1386       3.4643      0.00000
   1387       3.4752      0.00000
   1388       3.4789      0.00000
   1389       3.4804      0.00000
   1390       3.4885      0.00000
   1391       3.4920      0.00000
   1392       3.4977      0.00000
   1393       3.5064      0.00000
   1394       3.5108      0.00000
   1395       3.5231      0.00000
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   1397       3.5279      0.00000
   1398       3.5430      0.00000
   1399       3.5444      0.00000
   1400       3.5579      0.00000
   1401       3.5597      0.00000
   1402       3.5634      0.00000
   1403       3.5662      0.00000
   1404       3.5742      0.00000
   1405       3.5747      0.00000
   1406       3.5794      0.00000
   1407       3.5847      0.00000
   1408       3.5964      0.00000
   1409       3.6030      0.00000
   1410       3.6190      0.00000
   1411       3.6424      0.00000
   1412       3.6465      0.00000
   1413       3.6625      0.00000
   1414       3.6668      0.00000
   1415       3.6670      0.00000
   1416       3.6788      0.00000
   1417       3.6822      0.00000
   1418       3.6935      0.00000
   1419       3.6943      0.00000
   1420       3.7132      0.00000
   1421       3.7168      0.00000
   1422       3.7199      0.00000
   1423       3.7305      0.00000
   1424       3.7342      0.00000
   1425       3.7415      0.00000
   1426       3.7506      0.00000
   1427       3.7566      0.00000
   1428       3.7612      0.00000
   1429       3.7709      0.00000
   1430       3.7737      0.00000
   1431       3.7823      0.00000
   1432       3.7867      0.00000
   1433       3.7930      0.00000
   1434       3.8044      0.00000
   1435       3.8047      0.00000
   1436       3.8090      0.00000
   1437       3.8162      0.00000
   1438       3.8214      0.00000
   1439       3.8306      0.00000
   1440       3.8383      0.00000
   1441       3.8462      0.00000
   1442       3.8527      0.00000
   1443       3.8579      0.00000
   1444       3.8585      0.00000
   1445       3.8692      0.00000
   1446       3.8781      0.00000
   1447       3.8862      0.00000
   1448       3.8972      0.00000
   1449       3.9033      0.00000
   1450       3.9058      0.00000
   1451       3.9139      0.00000
   1452       3.9402      0.00000
   1453       3.9640      0.00000
   1454       3.9739      0.00000
   1455       3.9871      0.00000
   1456       3.9875      0.00000
   1457       3.9926      0.00000
   1458       4.0012      0.00000
   1459       4.0040      0.00000
   1460       4.0085      0.00000
   1461       4.0113      0.00000
   1462       4.0166      0.00000
   1463       4.0258      0.00000
   1464       4.0299      0.00000
   1465       4.0357      0.00000
   1466       4.0424      0.00000
   1467       4.0529      0.00000
   1468       4.0593      0.00000
   1469       4.0728      0.00000
   1470       4.0791      0.00000
   1471       4.0853      0.00000
   1472       4.0855      0.00000
   1473       4.0923      0.00000
   1474       4.0936      0.00000
   1475       4.1030      0.00000
   1476       4.1062      0.00000
   1477       4.1123      0.00000
   1478       4.1147      0.00000
   1479       4.1211      0.00000
   1480       4.1234      0.00000
   1481       4.1283      0.00000
   1482       4.1288      0.00000
   1483       4.1320      0.00000
   1484       4.1380      0.00000
   1485       4.1395      0.00000
   1486       4.1428      0.00000
   1487       4.1446      0.00000
   1488       4.1487      0.00000
   1489       4.1529      0.00000
   1490       4.1576      0.00000
   1491       4.1579      0.00000
   1492       4.1596      0.00000
   1493       4.1635      0.00000
   1494       4.1681      0.00000
   1495       4.1696      0.00000
   1496       4.1735      0.00000
   1497       4.1765      0.00000
   1498       4.1788      0.00000
   1499       4.1794      0.00000
   1500       4.1824      0.00000
   1501       4.1913      0.00000
   1502       4.1940      0.00000
   1503       4.1984      0.00000
   1504       4.2004      0.00000
   1505       4.2026      0.00000
   1506       4.2131      0.00000
   1507       4.2143      0.00000
   1508       4.2192      0.00000
   1509       4.2209      0.00000
   1510       4.2240      0.00000
   1511       4.2306      0.00000
   1512       4.2337      0.00000
   1513       4.2408      0.00000
   1514       4.2463      0.00000
   1515       4.2494      0.00000
   1516       4.2537      0.00000
   1517       4.2572      0.00000
   1518       4.2653      0.00000
   1519       4.2672      0.00000
   1520       4.2751      0.00000
   1521       4.2756      0.00000
   1522       4.2848      0.00000
   1523       4.2929      0.00000
   1524       4.3053      0.00000
   1525       4.3071      0.00000
   1526       4.3175      0.00000
   1527       4.3268      0.00000
   1528       4.3296      0.00000
   1529       4.3313      0.00000
   1530       4.3393      0.00000
   1531       4.3497      0.00000
   1532       4.3585      0.00000
   1533       4.3604      0.00000
   1534       4.3716      0.00000
   1535       4.3800      0.00000
   1536       4.3893      0.00000
   1537       4.3935      0.00000
   1538       4.4010      0.00000
   1539       4.4034      0.00000
   1540       4.4060      0.00000
   1541       4.4087      0.00000
   1542       4.4164      0.00000
   1543       4.4175      0.00000
   1544       4.4199      0.00000
   1545       4.4208      0.00000
   1546       4.4294      0.00000
   1547       4.4379      0.00000
   1548       4.4381      0.00000
   1549       4.4390      0.00000
   1550       4.4472      0.00000
   1551       4.4499      0.00000
   1552       4.4684      0.00000
   1553       4.5162      0.00000
   1554       4.5280      0.00000
   1555       4.5336      0.00000
   1556       4.5450      0.00000
   1557       4.5468      0.00000
   1558       4.5572      0.00000
   1559       4.5680      0.00000
   1560       4.5729      0.00000
   1561       4.5749      0.00000
   1562       4.5837      0.00000
   1563       4.5960      0.00000
   1564       4.6006      0.00000
   1565       4.6165      0.00000
   1566       4.6187      0.00000
   1567       4.6239      0.00000
   1568       4.6399      0.00000
   1569       4.6451      0.00000
   1570       4.6546      0.00000
   1571       4.6658      0.00000
   1572       4.6691      0.00000
   1573       4.6861      0.00000
   1574       4.6946      0.00000
   1575       4.6968      0.00000
   1576       4.7036      0.00000
   1577       4.7275      0.00000
   1578       4.7282      0.00000
   1579       4.7283      0.00000
   1580       4.7420      0.00000
   1581       4.7481      0.00000
   1582       4.7506      0.00000
   1583       4.7528      0.00000
   1584       4.7714      0.00000
   1585       4.8280      0.00000
   1586       4.8288      0.00000
   1587       4.8514      0.00000
   1588       4.8616      0.00000
   1589       4.8693      0.00000
   1590       4.8861      0.00000
   1591       4.8864      0.00000
   1592       4.8902      0.00000
   1593       4.9058      0.00000
   1594       4.9384      0.00000
   1595       4.9423      0.00000
   1596       4.9504      0.00000
   1597       4.9508      0.00000
   1598       4.9580      0.00000
   1599       4.9651      0.00000
   1600       4.9689      0.00000
   1601       5.0138      0.00000
   1602       5.2069      0.00000
   1603       5.2286      0.00000
   1604       5.2363      0.00000
   1605       5.2503      0.00000
   1606       5.2927      0.00000
   1607       5.2973      0.00000
   1608       5.3243      0.00000
   1609       5.5969      0.00000
   1610       5.6025      0.00000
   1611       5.6441      0.00000
   1612       5.8442      0.00000
   1613       5.8595      0.00000
   1614       5.8853      0.00000
   1615       5.8911      0.00000
   1616       6.0014      0.00000
   1617       6.0358      0.00000
   1618       6.0738      0.00000
   1619       6.1097      0.00000
   1620       6.1236      0.00000
   1621       6.1395      0.00000
   1622       6.1497      0.00000
   1623       6.1815      0.00000
   1624       6.2408      0.00000
   1625       6.2550      0.00000
   1626       6.3332      0.00000
   1627       6.3379      0.00000
   1628       6.3467      0.00000
   1629       6.3826      0.00000
   1630       6.5184      0.00000
   1631       6.5416      0.00000
   1632       6.5839      0.00000
   1633       6.5840      0.00000
   1634       6.5974      0.00000
   1635       6.5986      0.00000
   1636       6.6046      0.00000
   1637       6.6177      0.00000
   1638       6.6408      0.00000
   1639       6.6436      0.00000
   1640       6.6812      0.00000
   1641       6.7408      0.00000
   1642       6.7505      0.00000
   1643       6.7940      0.00000
   1644       6.8207      0.00000
   1645       6.8226      0.00000
   1646       6.8329      0.00000
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   1648       6.8638      0.00000
   1649       6.8707      0.00000
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   1651       6.9024      0.00000
   1652       6.9312      0.00000
   1653       6.9682      0.00000
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   1655       6.9798      0.00000
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   1657       7.0056      0.00000
   1658       7.0109      0.00000
   1659       7.0183      0.00000
   1660       7.0267      0.00000
   1661       7.0412      0.00000
   1662       7.0424      0.00000
   1663       7.0537      0.00000
   1664       7.0580      0.00000
   1665       7.0755      0.00000
   1666       7.0769      0.00000
   1667       7.0869      0.00000
   1668       7.0961      0.00000
   1669       7.1048      0.00000
   1670       7.1074      0.00000
   1671       7.1114      0.00000
   1672       7.1254      0.00000
   1673       7.1314      0.00000
   1674       7.1363      0.00000
   1675       7.2301      0.00000
   1676       7.2410      0.00000
   1677       7.2547      0.00000
   1678       7.2568      0.00000
   1679       7.2678      0.00000
   1680       7.2808      0.00000
   1681       7.2810      0.00000
   1682       7.2835      0.00000
   1683       7.2885      0.00000
   1684       7.2956      0.00000
   1685       7.3036      0.00000
   1686       7.3078      0.00000
   1687       7.3148      0.00000
   1688       7.3268      0.00000
   1689       7.3273      0.00000
   1690       7.3311      0.00000
   1691       7.3440      0.00000
   1692       7.3619      0.00000
   1693       7.3631      0.00000
   1694       7.3768      0.00000
   1695       7.3770      0.00000
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   1699       7.3970      0.00000
   1700       7.4001      0.00000
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   1702       7.4143      0.00000
   1703       7.4156      0.00000
   1704       7.4269      0.00000
   1705       7.4429      0.00000
   1706       7.4443      0.00000
   1707       7.6002      0.00000
   1708       7.6022      0.00000
   1709       7.6201      0.00000
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   1711       7.6444      0.00000
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   1714       7.6822      0.00000
   1715       7.6873      0.00000
   1716       7.6914      0.00000
   1717       7.7020      0.00000
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   1719       7.7143      0.00000
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   1721       7.7272      0.00000
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   1723       7.7455      0.00000
   1724       7.7655      0.00000
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   1727       7.7895      0.00000
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   1729       7.7962      0.00000
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   1731       7.8053      0.00000
   1732       7.8098      0.00000
   1733       7.8132      0.00000
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   1735       7.8269      0.00000
   1736       7.8346      0.00000
   1737       7.8384      0.00000
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   1739       7.8515      0.00000
   1740       7.8635      0.00000
   1741       7.8664      0.00000
   1742       7.8679      0.00000
   1743       7.8816      0.00000
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   1745       7.8926      0.00000
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   1747       7.9056      0.00000
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   1749       7.9220      0.00000
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   1798       8.4708      0.00000
   1799       8.4772      0.00000
   1800       8.4818      0.00000
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   1824       8.6992      0.00000
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   1857       9.0252      0.00000
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   1859       9.0353      0.00000
   1860       9.0473      0.00000
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   1862       9.0694      0.00000
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   1878       9.2066      0.00000
   1879       9.2174      0.00000
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   1885       9.2842      0.00000
   1886       9.3063      0.00000
   1887       9.3135      0.00000
   1888       9.3251      0.00000
   1889       9.3410      0.00000
   1890       9.3582      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.773   0.013   0.011   6.330  -0.005  -0.004   0.001  -0.002
  0.013 -49.774   0.012  -0.005   6.330  -0.005  -0.007   0.018
  0.011   0.012 -49.775  -0.004  -0.005   6.330  -0.007   0.017
  6.330  -0.005  -0.004   4.601   0.001   0.001  -0.000   0.000
 -0.005   6.330  -0.005   0.001   4.601   0.001   0.000  -0.000
 -0.004  -0.005   6.330   0.001   0.001   4.600   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.768   0.013   0.010   6.328  -0.005  -0.004   0.001  -0.002
  0.013 -49.767   0.011  -0.005   6.328  -0.005  -0.007   0.019
  0.010   0.011 -49.768  -0.004  -0.005   6.328  -0.007   0.018
  6.328  -0.005  -0.004   4.604   0.001   0.001  -0.000   0.000
 -0.005   6.328  -0.005   0.001   4.604   0.001   0.000  -0.000
 -0.004  -0.005   6.328   0.001   0.001   4.604   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.019   0.018   0.000  -0.000  -0.000 -10.952  45.558
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.009   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.061   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.009   0.009   0.802   0.012   0.010   0.014   0.002   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.002   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.028
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.280
    2        0.138   6.089   0.056   6.282
    3        0.137   6.088   0.055   6.280
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.056   6.284
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.056   6.284
    9        2.032   5.861   0.258   8.151
   10        2.032   5.861   0.260   8.153
   11        2.032   5.861   0.258   8.151
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.166
   18        2.033   5.862   0.268   8.164
   19        2.033   5.863   0.271   8.167
   20        2.033   5.862   0.268   8.164
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.264   8.158
   26        2.033   5.861   0.266   8.160
   27        2.033   5.861   0.264   8.158
   28        2.033   5.861   0.266   8.160
   29        2.033   5.863   0.269   8.165
   30        2.033   5.862   0.267   8.162
   31        2.033   5.863   0.269   8.165
   32        2.033   5.862   0.267   8.162
   33        2.034   5.867   0.277   8.178
   34        2.035   5.866   0.278   8.180
   35        2.034   5.867   0.277   8.178
   36        2.035   5.867   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.035   5.867   0.280   8.182
   39        2.036   5.867   0.280   8.182
   40        2.036   5.867   0.280   8.182
   41        2.038   5.868   0.296   8.202
   42        2.037   5.868   0.296   8.202
   43        2.038   5.868   0.297   8.202
   44        2.037   5.868   0.296   8.202
   45        2.037   5.869   0.299   8.205
   46        2.037   5.868   0.295   8.200
   47        2.037   5.869   0.299   8.205
   48        2.037   5.868   0.294   8.200
   49        2.037   5.868   0.290   8.195
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.290   8.195
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.037   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.037   5.868   0.289   8.193
   57        2.036   5.867   0.287   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.287   8.191
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.292   8.198
   62        2.036   5.867   0.288   8.191
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.288   8.191
   65        0.328   6.402   5.796  12.527
   66        0.328   6.402   5.798  12.527
   67        0.328   6.402   5.796  12.527
   68        0.328   6.402   5.798  12.528
   69        0.328   6.402   5.796  12.527
   70        0.323   6.393   5.815  12.531
   71        0.328   6.402   5.796  12.527
   72        0.323   6.393   5.815  12.532
   73        0.328   6.403   5.794  12.526
   74        0.323   6.395   5.810  12.528
   75        0.328   6.403   5.794  12.525
   76        0.324   6.395   5.810  12.529
   77        0.329   6.404   5.795  12.527
   78        0.329   6.404   5.796  12.528
   79        0.329   6.404   5.795  12.527
   80        0.329   6.404   5.796  12.528
   81        0.326   6.399   5.816  12.542
   82        0.330   6.406   5.801  12.537
   83        0.326   6.399   5.816  12.541
   84        0.330   6.407   5.801  12.537
   85        0.330   6.406   5.800  12.536
   86        0.330   6.406   5.800  12.535
   87        0.330   6.406   5.800  12.536
   88        0.330   6.406   5.800  12.535
   89        0.319   6.387   5.813  12.520
   90        0.327   6.401   5.793  12.520
   91        0.320   6.388   5.814  12.521
   92        0.327   6.401   5.793  12.520
   93        0.326   6.400   5.792  12.517
   94        0.326   6.399   5.791  12.517
   95        0.326   6.400   5.792  12.518
   96        0.326   6.400   5.791  12.517
   97        0.325   6.395   5.792  12.513
   98        0.324   6.394   5.795  12.514
   99        0.325   6.395   5.793  12.512
  100        0.324   6.394   5.795  12.513
  101        0.324   6.393   5.796  12.513
  102        0.324   6.394   5.796  12.514
  103        0.324   6.394   5.796  12.514
  104        0.324   6.394   5.796  12.514
  105        0.328   6.403   5.801  12.531
  106        0.328   6.403   5.796  12.527
  107        0.328   6.402   5.801  12.531
  108        0.328   6.403   5.796  12.527
  109        0.328   6.403   5.803  12.534
  110        0.328   6.403   5.796  12.527
  111        0.328   6.403   5.803  12.535
  112        0.328   6.403   5.796  12.528
  113        0.322   6.389   5.787  12.498
  114        0.320   6.386   5.796  12.502
  115        0.322   6.389   5.786  12.498
  116        0.320   6.386   5.796  12.503
  117        0.323   6.390   5.787  12.500
  118        0.320   6.384   5.794  12.498
  119        0.322   6.390   5.787  12.499
  120        0.319   6.384   5.794  12.498
  121        0.323   6.390   5.789  12.501
  122        0.323   6.390   5.788  12.500
  123        0.323   6.390   5.789  12.502
  124        0.323   6.390   5.788  12.500
  125        0.317   6.380   5.803  12.500
  126        0.323   6.390   5.790  12.503
  127        0.316   6.380   5.802  12.498
  128        0.323   6.390   5.790  12.503
  129        0.353   0.446   0.000   0.800
  130        0.353   0.446   0.000   0.800
  131        0.353   0.446   0.000   0.800
  132        0.353   0.446   0.000   0.800
  133        0.353   0.447   0.000   0.800
  134        0.353   0.445   0.000   0.798
  135        0.353   0.447   0.000   0.800
  136        0.353   0.445   0.000   0.798
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.351   0.438   0.000   0.789
  142        0.350   0.438   0.000   0.789
  143        0.351   0.438   0.000   0.789
  144        0.351   0.438   0.000   0.789
  145        0.353   0.445   0.000   0.798
  146        0.353   0.445   0.000   0.798
  147        0.353   0.445   0.000   0.798
  148        0.352   0.445   0.000   0.797
  149        0.353   0.445   0.000   0.798
  150        0.352   0.445   0.000   0.797
  151        0.353   0.446   0.000   0.800
  152        0.353   0.446   0.000   0.799
  153        0.353   0.446   0.000   0.800
  154        0.353   0.446   0.000   0.799
  155        0.354   0.448   0.000   0.801
  156        0.353   0.446   0.000   0.799
  157        0.354   0.448   0.000   0.801
  158        0.353   0.446   0.000   0.799
  159        1.548   3.414   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.414   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.420   0.000   4.968
  165        1.548   3.417   0.000   4.964
  166        1.548   3.420   0.000   4.968
  167        1.553   3.429   0.000   4.982
  168        1.553   3.428   0.000   4.981
  169        1.553   3.429   0.000   4.982
  170        1.553   3.428   0.000   4.981
  171        1.553   3.430   0.000   4.983
  172        1.553   3.428   0.000   4.981
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.017
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.017
  179        1.564   3.452   0.000   5.016
  180        1.563   3.454   0.000   5.017
  181        1.564   3.452   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.519   0.000   5.077
  184        1.558   3.520   0.000   5.078
  185        1.558   3.519   0.000   5.077
  186        1.558   3.520   0.000   5.078
  187        1.558   3.522   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.522   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.446   0.000   5.009
  193        1.562   3.448   0.000   5.010
  194        1.562   3.447   0.000   5.009
  195        1.562   3.448   0.000   5.010
  196        1.562   3.447   0.000   5.009
  197        1.562   3.448   0.000   5.010
  198        1.562   3.447   0.000   5.008
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.514   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.515   0.000   5.071
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.078
  208        1.558   3.521   0.000   5.080
  209        1.559   3.519   0.000   5.078
  210        1.558   3.521   0.000   5.080
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.079
  215        1.570   3.470   0.000   5.040
  216        1.558   3.519   0.000   5.076
  217        1.570   3.471   0.000   5.041
  218        1.558   3.519   0.000   5.076
  219        1.558   3.520   0.000   5.078
  220        1.558   3.519   0.000   5.077
  221        1.558   3.520   0.000   5.078
  222        1.558   3.519   0.000   5.077
  223        1.556   3.514   0.000   5.070
  224        1.556   3.512   0.000   5.068
  225        1.556   3.514   0.000   5.070
  226        1.556   3.512   0.000   5.068
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.511   0.000   5.067
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.074
  232        1.557   3.516   0.000   5.073
  233        1.557   3.518   0.000   5.074
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.015
  240        1.564   3.452   0.000   5.016
  241        1.564   3.452   0.000   5.015
  242        1.564   3.452   0.000   5.016
  243        1.563   3.452   0.000   5.015
  244        1.564   3.454   0.000   5.017
  245        1.563   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.017
  247        1.558   3.523   0.000   5.081
  248        1.558   3.522   0.000   5.080
  249        1.558   3.523   0.000   5.081
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.521   0.000   5.079
  253        1.558   3.523   0.000   5.081
  254        1.558   3.521   0.000   5.080
  255        1.562   3.450   0.000   5.012
  256        1.562   3.449   0.000   5.011
  257        1.562   3.450   0.000   5.013
  258        1.562   3.449   0.000   5.011
  259        1.562   3.452   0.000   5.014
  260        1.562   3.450   0.000   5.012
  261        1.562   3.452   0.000   5.014
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.074
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.078
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.010
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.010
  282        1.558   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.455   0.000   5.013
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.013
  287        1.562   3.441   0.000   5.003
  288        1.562   3.441   0.000   5.003
  289        1.562   3.441   0.000   5.003
  290        1.562   3.441   0.000   5.003
  291        1.562   3.438   0.000   5.000
  292        1.562   3.441   0.000   5.003
  293        1.562   3.438   0.000   5.000
  294        1.562   3.441   0.000   5.003
  295        1.558   3.512   0.000   5.070
  296        1.558   3.513   0.000   5.070
  297        1.558   3.512   0.000   5.070
  298        1.558   3.513   0.000   5.070
  299        1.558   3.513   0.000   5.070
  300        1.558   3.513   0.000   5.070
  301        1.558   3.513   0.000   5.070
  302        1.558   3.513   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.518   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.525   0.000   5.082
  308        1.557   3.521   0.000   5.078
  309        1.557   3.525   0.000   5.082
  310        1.557   3.521   0.000   5.078
  311        1.557   3.450   0.000   5.007
  312        1.557   3.452   0.000   5.009
  313        1.557   3.450   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.451   0.000   5.008
  317        1.557   3.452   0.000   5.009
  318        1.557   3.451   0.000   5.008
  319        1.563   3.447   0.000   5.010
  320        1.563   3.442   0.000   5.005
  321        1.563   3.447   0.000   5.010
  322        1.563   3.442   0.000   5.005
  323        1.563   3.443   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.005
  326        1.563   3.443   0.000   5.005
  327        1.558   3.512   0.000   5.070
  328        1.558   3.513   0.000   5.070
  329        1.558   3.512   0.000   5.070
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.046
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.510   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.510   0.000   5.062
  348        1.552   3.510   0.000   5.063
  349        1.552   3.509   0.000   5.062
  350        1.552   3.510   0.000   5.063
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.065
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.070
  360        1.558   3.512   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.512   0.000   5.069
  363        1.570   3.467   0.000   5.037
  364        1.558   3.512   0.000   5.069
  365        1.570   3.468   0.000   5.038
  366        1.558   3.512   0.000   5.069
  367        2.260   6.286   1.996  10.543
  368        2.261   6.287   1.997  10.544
--------------------------------------------------
tot        475.0921537.659 391.0382403.789
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.022
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.022
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.777   3.871
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.777   3.871
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.789   3.883
   75        0.017   0.077   3.834   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.834   3.929
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.782   3.876
   82        0.017   0.077   3.826   3.920
   83        0.018   0.075   3.782   3.876
   84        0.017   0.077   3.826   3.920
   85        0.017   0.077   3.826   3.920
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.920
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.775   3.865
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.865
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.835   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.836   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.836   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.829   3.924
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.827   3.925
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.850   3.954
  116        0.022   0.081   3.832   3.935
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.936
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.845   3.950
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.346   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.346   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.341
  193        0.013   0.329   0.000   0.342
  194        0.013   0.329   0.000   0.341
  195        0.013   0.329   0.000   0.342
  196        0.013   0.329   0.000   0.342
  197        0.013   0.329   0.000   0.342
  198        0.013   0.329   0.000   0.342
  199        0.008   0.178   0.000   0.186
  200        0.008   0.176   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.192   0.000   0.199
  208        0.008   0.182   0.000   0.190
  209        0.007   0.192   0.000   0.199
  210        0.008   0.182   0.000   0.190
  211        0.008   0.183   0.000   0.191
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.191
  214        0.008   0.184   0.000   0.191
  215        0.007   0.108   0.000   0.115
  216        0.008   0.178   0.000   0.185
  217        0.007   0.108   0.000   0.115
  218        0.008   0.178   0.000   0.185
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.174
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.175
  227        0.007   0.170   0.000   0.177
  228        0.007   0.165   0.000   0.172
  229        0.007   0.170   0.000   0.177
  230        0.007   0.165   0.000   0.172
  231        0.007   0.173   0.000   0.181
  232        0.007   0.174   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.174   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.175   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.175   0.000   0.182
  239        0.014   0.342   0.000   0.355
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.355
  242        0.014   0.344   0.000   0.358
  243        0.013   0.336   0.000   0.349
  244        0.014   0.342   0.000   0.356
  245        0.013   0.336   0.000   0.350
  246        0.014   0.342   0.000   0.356
  247        0.008   0.176   0.000   0.184
  248        0.008   0.182   0.000   0.189
  249        0.008   0.176   0.000   0.184
  250        0.008   0.181   0.000   0.189
  251        0.008   0.181   0.000   0.188
  252        0.008   0.183   0.000   0.190
  253        0.008   0.181   0.000   0.188
  254        0.008   0.183   0.000   0.190
  255        0.013   0.330   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.330   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.181
  268        0.007   0.176   0.000   0.184
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.184
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.181
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.181
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.175   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.321   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.321   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.318   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.318   0.000   0.331
  287        0.013   0.337   0.000   0.350
  288        0.013   0.337   0.000   0.350
  289        0.013   0.337   0.000   0.350
  290        0.013   0.337   0.000   0.350
  291        0.012   0.327   0.000   0.339
  292        0.013   0.336   0.000   0.349
  293        0.012   0.327   0.000   0.339
  294        0.013   0.336   0.000   0.349
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.183
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.183
  307        0.007   0.169   0.000   0.177
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.177
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.328
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.329
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.353
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.353
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.354
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.354
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.184
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.008   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.113
  336        0.007   0.172   0.000   0.179
  337        0.006   0.107   0.000   0.113
  338        0.007   0.172   0.000   0.179
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.165   0.000   0.172
  351        0.007   0.174   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.174   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.184
  356        0.007   0.177   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.177   0.000   0.185
  359        0.007   0.181   0.000   0.188
  360        0.007   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.007   0.183   0.000   0.190
  363        0.007   0.115   0.000   0.121
  364        0.008   0.181   0.000   0.189
  365        0.007   0.115   0.000   0.121
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.872 246.084 298.344
 
    FORLOC:  cpu time    0.5079: real time    0.5077
    FORNL :  cpu time  919.9621: real time  919.7469
    STRESS:  cpu time  866.0103: real time  866.0988
    FORCOR:  cpu time    1.4648: real time    1.4707
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9068.36527  9068.36527  9068.36527
  Ewald  -56760.27676-56987.06553-57003.99727  -574.19512  -787.85989  -738.12836
  Hartree 41239.24246 41102.96361 40881.81261  -332.02921  -586.85042  -513.96561
  E(xc)  -15306.63727-15307.63064-15305.89937    -0.84283    -0.82849    -0.91762
  Local  -26581.63053-26212.27047-25976.94091   898.64893  1373.45066  1249.45738
  n-local -8762.00639 -8766.38114 -8761.95170     0.00189     2.91475     0.51367
  augment 12432.21330 12425.92167 12431.97003     0.75534    -1.41386    -1.82639
  Kinetic 44670.90468 44676.19085 44666.68027     7.89493     0.79638     4.87837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17476     0.09362     0.03894     0.23393     0.20912     0.01143
  in kB       0.04803     0.02573     0.01070     0.06428     0.05747     0.00314
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5830.33
      direct lattice vectors                 reciprocal lattice vectors
    18.011086280 -0.063599218 -0.102058617     0.055523860  0.000199904  0.000316697
    -0.063925037 17.945223523 -0.119850858     0.000198889  0.055728325  0.000371599
    -0.102466325 -0.119927840 18.040287032     0.000315434  0.000371363  0.055435751

  length of vectors
    18.011487718 17.945737598 18.040976643     0.055525123  0.055729919  0.055437892


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.572E+02 0.113E+03   -.152E+03 -.573E+02 -.111E+03   -.161E+01 0.151E+00 -.171E+01
   0.158E+03 0.543E+02 0.959E+02   -.156E+03 -.546E+02 -.943E+02   -.179E+01 0.261E+00 -.168E+01
   0.154E+03 0.572E+02 0.113E+03   -.152E+03 -.574E+02 -.111E+03   -.161E+01 0.155E+00 -.171E+01
   0.158E+03 0.545E+02 0.959E+02   -.156E+03 -.548E+02 -.942E+02   -.180E+01 0.262E+00 -.168E+01
   0.141E+03 0.552E+02 0.127E+03   -.139E+03 -.556E+02 -.125E+03   -.173E+01 0.384E+00 -.179E+01
   0.139E+03 0.621E+02 0.729E+02   -.137E+03 -.621E+02 -.710E+02   -.201E+01 0.160E-01 -.196E+01
   0.141E+03 0.556E+02 0.127E+03   -.139E+03 -.560E+02 -.125E+03   -.173E+01 0.378E+00 -.180E+01
   0.138E+03 0.625E+02 0.728E+02   -.136E+03 -.625E+02 -.709E+02   -.200E+01 0.144E-01 -.195E+01
   -.814E+02 -.659E+02 0.154E+03   0.803E+02 0.643E+02 -.152E+03   0.114E+01 0.158E+01 -.222E+01
   -.798E+02 -.729E+02 0.894E+02   0.785E+02 0.712E+02 -.871E+02   0.131E+01 0.166E+01 -.233E+01
   -.811E+02 -.661E+02 0.155E+03   0.800E+02 0.645E+02 -.152E+03   0.114E+01 0.158E+01 -.222E+01
   -.797E+02 -.736E+02 0.894E+02   0.783E+02 0.719E+02 -.871E+02   0.131E+01 0.166E+01 -.233E+01
   -.941E+02 -.675E+02 0.137E+03   0.930E+02 0.658E+02 -.135E+03   0.113E+01 0.169E+01 -.228E+01
   -.937E+02 -.659E+02 0.118E+03   0.924E+02 0.643E+02 -.115E+03   0.122E+01 0.160E+01 -.221E+01
   -.944E+02 -.675E+02 0.137E+03   0.932E+02 0.659E+02 -.135E+03   0.113E+01 0.169E+01 -.228E+01
   -.939E+02 -.661E+02 0.118E+03   0.927E+02 0.645E+02 -.115E+03   0.122E+01 0.160E+01 -.221E+01
   -.105E+03 0.160E+03 -.940E+02   0.103E+03 -.158E+03 0.937E+02   0.211E+01 -.175E+01 0.324E+00
   -.128E+03 0.122E+03 -.687E+02   0.126E+03 -.120E+03 0.682E+02   0.215E+01 -.213E+01 0.557E+00
   -.106E+03 0.160E+03 -.939E+02   0.104E+03 -.159E+03 0.935E+02   0.211E+01 -.176E+01 0.323E+00
   -.128E+03 0.122E+03 -.688E+02   0.126E+03 -.120E+03 0.683E+02   0.214E+01 -.213E+01 0.557E+00
   -.140E+03 0.126E+03 -.797E+02   0.138E+03 -.124E+03 0.790E+02   0.205E+01 -.225E+01 0.683E+00
   -.135E+03 0.124E+03 -.745E+02   0.133E+03 -.122E+03 0.739E+02   0.213E+01 -.214E+01 0.661E+00
   -.140E+03 0.126E+03 -.798E+02   0.138E+03 -.124E+03 0.791E+02   0.205E+01 -.225E+01 0.680E+00
   -.135E+03 0.124E+03 -.746E+02   0.133E+03 -.122E+03 0.739E+02   0.214E+01 -.214E+01 0.659E+00
   0.166E+03 -.482E+02 -.137E+03   -.164E+03 0.468E+02 0.134E+03   -.131E+01 0.139E+01 0.216E+01
   0.159E+03 -.449E+02 -.130E+03   -.158E+03 0.437E+02 0.128E+03   -.159E+01 0.122E+01 0.209E+01
   0.166E+03 -.488E+02 -.137E+03   -.164E+03 0.474E+02 0.134E+03   -.131E+01 0.139E+01 0.216E+01
   0.159E+03 -.452E+02 -.130E+03   -.158E+03 0.440E+02 0.128E+03   -.159E+01 0.122E+01 0.209E+01
   0.120E+03 -.671E+02 -.156E+03   -.118E+03 0.662E+02 0.155E+03   -.144E+01 0.882E+00 0.194E+01
   0.149E+03 -.425E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.161E+01 0.123E+01 0.207E+01
   0.120E+03 -.673E+02 -.156E+03   -.118E+03 0.664E+02 0.154E+03   -.144E+01 0.884E+00 0.194E+01
   0.149E+03 -.425E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.161E+01 0.124E+01 0.207E+01
   0.113E+03 0.804E+02 0.109E+03   -.112E+03 -.795E+02 -.108E+03   -.109E+01 -.887E+00 -.786E+00
   0.680E+02 0.929E+02 0.817E+02   -.665E+02 -.917E+02 -.808E+02   -.150E+01 -.116E+01 -.962E+00
   0.114E+03 0.800E+02 0.109E+03   -.113E+03 -.791E+02 -.108E+03   -.109E+01 -.893E+00 -.784E+00
   0.681E+02 0.928E+02 0.817E+02   -.666E+02 -.916E+02 -.807E+02   -.151E+01 -.117E+01 -.960E+00
   0.385E+02 0.905E+02 0.943E+02   -.368E+02 -.893E+02 -.933E+02   -.173E+01 -.118E+01 -.994E+00
   0.519E+02 0.926E+02 0.840E+02   -.504E+02 -.914E+02 -.830E+02   -.150E+01 -.115E+01 -.983E+00
   0.383E+02 0.908E+02 0.942E+02   -.366E+02 -.896E+02 -.932E+02   -.172E+01 -.118E+01 -.994E+00
   0.518E+02 0.928E+02 0.839E+02   -.503E+02 -.916E+02 -.829E+02   -.150E+01 -.115E+01 -.982E+00
   -.606E+02 -.179E+03 0.128E+03   0.598E+02 0.177E+03 -.126E+03   0.850E+00 0.183E+01 -.188E+01
   -.731E+02 -.182E+03 0.115E+03   0.725E+02 0.181E+03 -.113E+03   0.612E+00 0.182E+01 -.178E+01
   -.604E+02 -.179E+03 0.128E+03   0.595E+02 0.177E+03 -.126E+03   0.848E+00 0.184E+01 -.188E+01
   -.730E+02 -.183E+03 0.115E+03   0.724E+02 0.181E+03 -.113E+03   0.611E+00 0.182E+01 -.178E+01
   -.148E+03 -.164E+03 0.144E+03   0.148E+03 0.162E+03 -.143E+03   0.277E+00 0.158E+01 -.168E+01
   -.913E+02 -.184E+03 0.116E+03   0.907E+02 0.182E+03 -.114E+03   0.622E+00 0.186E+01 -.180E+01
   -.148E+03 -.163E+03 0.144E+03   0.148E+03 0.162E+03 -.143E+03   0.277E+00 0.159E+01 -.168E+01
   -.914E+02 -.184E+03 0.115E+03   0.907E+02 0.182E+03 -.114E+03   0.623E+00 0.186E+01 -.180E+01
   -.847E+02 0.137E+03 -.615E+02   0.833E+02 -.135E+03 0.610E+02   0.148E+01 -.224E+01 0.474E+00
   -.915E+02 0.138E+03 -.964E+02   0.900E+02 -.136E+03 0.960E+02   0.144E+01 -.227E+01 0.434E+00
   -.847E+02 0.137E+03 -.614E+02   0.832E+02 -.134E+03 0.609E+02   0.148E+01 -.224E+01 0.474E+00
   -.913E+02 0.138E+03 -.965E+02   0.899E+02 -.136E+03 0.961E+02   0.144E+01 -.227E+01 0.430E+00
   -.130E+03 0.137E+03 -.527E+02   0.129E+03 -.134E+03 0.522E+02   0.134E+01 -.241E+01 0.508E+00
   -.119E+03 0.138E+03 -.106E+03   0.117E+03 -.136E+03 0.105E+03   0.128E+01 -.213E+01 0.536E+00
   -.131E+03 0.137E+03 -.525E+02   0.129E+03 -.135E+03 0.520E+02   0.134E+01 -.241E+01 0.505E+00
   -.119E+03 0.138E+03 -.106E+03   0.117E+03 -.136E+03 0.105E+03   0.127E+01 -.213E+01 0.537E+00
   0.793E+02 -.125E+03 -.114E+03   -.781E+02 0.125E+03 0.111E+03   -.117E+01 0.770E+00 0.221E+01
   0.641E+02 -.125E+03 -.166E+03   -.630E+02 0.125E+03 0.164E+03   -.115E+01 0.484E+00 0.226E+01
   0.791E+02 -.125E+03 -.113E+03   -.779E+02 0.124E+03 0.111E+03   -.117E+01 0.768E+00 0.220E+01
   0.640E+02 -.125E+03 -.167E+03   -.629E+02 0.125E+03 0.164E+03   -.115E+01 0.485E+00 0.226E+01
   0.340E+02 -.127E+03 -.128E+03   -.327E+02 0.126E+03 0.125E+03   -.132E+01 0.655E+00 0.215E+01
   0.409E+02 -.130E+03 -.157E+03   -.396E+02 0.130E+03 0.155E+03   -.131E+01 0.727E+00 0.213E+01
   0.342E+02 -.126E+03 -.128E+03   -.329E+02 0.126E+03 0.125E+03   -.132E+01 0.660E+00 0.215E+01
   0.411E+02 -.130E+03 -.157E+03   -.398E+02 0.129E+03 0.155E+03   -.132E+01 0.729E+00 0.213E+01
   0.134E+03 -.877E+02 0.172E+01   -.133E+03 0.884E+02 -.293E+01   -.895E+00 -.694E+00 0.121E+01
   0.153E+03 -.864E+02 -.240E+02   -.152E+03 0.870E+02 0.227E+02   -.100E+01 -.659E+00 0.126E+01
   0.135E+03 -.878E+02 0.181E+01   -.134E+03 0.885E+02 -.302E+01   -.894E+00 -.697E+00 0.121E+01
   0.154E+03 -.866E+02 -.241E+02   -.153E+03 0.872E+02 0.228E+02   -.100E+01 -.662E+00 0.126E+01
   0.113E+03 -.891E+02 0.132E+02   -.112E+03 0.898E+02 -.145E+02   -.110E+01 -.732E+00 0.125E+01
   0.292E+02 -.100E+03 -.105E+03   -.266E+02 0.995E+02 0.105E+03   -.260E+01 0.456E+00 -.191E+00
   0.112E+03 -.886E+02 0.132E+02   -.111E+03 0.893E+02 -.144E+02   -.110E+01 -.723E+00 0.126E+01
   0.288E+02 -.994E+02 -.105E+03   -.262E+02 0.990E+02 0.105E+03   -.260E+01 0.463E+00 -.192E+00
   -.807E+02 -.877E+02 0.918E+01   0.809E+02 0.887E+02 -.991E+01   -.220E+00 -.107E+01 0.744E+00
   -.715E+01 -.810E+02 -.106E+03   0.592E+01 0.830E+02 0.107E+03   0.126E+01 -.201E+01 -.117E+01
   -.808E+02 -.874E+02 0.919E+01   0.810E+02 0.885E+02 -.992E+01   -.216E+00 -.107E+01 0.749E+00
   -.718E+01 -.811E+02 -.106E+03   0.594E+01 0.831E+02 0.108E+03   0.125E+01 -.200E+01 -.116E+01
   -.100E+03 -.885E+02 -.442E+01   0.101E+03 0.896E+02 0.370E+01   -.323E+00 -.114E+01 0.737E+00
   -.115E+03 -.868E+02 -.296E+02   0.116E+03 0.880E+02 0.289E+02   -.298E+00 -.120E+01 0.721E+00
   -.101E+03 -.883E+02 -.425E+01   0.101E+03 0.895E+02 0.353E+01   -.318E+00 -.114E+01 0.734E+00
   -.115E+03 -.866E+02 -.296E+02   0.116E+03 0.878E+02 0.289E+02   -.302E+00 -.119E+01 0.720E+00
   0.760E+02 -.235E+02 0.978E+02   -.779E+02 0.230E+02 -.994E+02   0.190E+01 0.529E+00 0.168E+01
   0.798E+02 -.820E+02 -.257E+02   -.810E+02 0.828E+02 0.258E+02   0.120E+01 -.834E+00 -.122E+00
   0.754E+02 -.223E+02 0.979E+02   -.773E+02 0.218E+02 -.996E+02   0.190E+01 0.525E+00 0.168E+01
   0.794E+02 -.816E+02 -.259E+02   -.806E+02 0.824E+02 0.260E+02   0.120E+01 -.832E+00 -.124E+00
   0.858E+02 -.825E+02 0.131E+02   -.870E+02 0.834E+02 -.130E+02   0.124E+01 -.882E+00 -.114E+00
   0.846E+02 -.822E+02 -.816E+01   -.859E+02 0.832E+02 0.831E+01   0.129E+01 -.944E+00 -.155E+00
   0.861E+02 -.824E+02 0.133E+02   -.873E+02 0.833E+02 -.132E+02   0.125E+01 -.883E+00 -.116E+00
   0.848E+02 -.820E+02 -.827E+01   -.861E+02 0.830E+02 0.842E+01   0.129E+01 -.947E+00 -.151E+00
   0.959E+02 0.537E+02 0.982E+02   -.956E+02 -.520E+02 -.988E+02   -.275E+00 -.174E+01 0.667E+00
   0.815E+02 0.108E+03 -.349E+02   -.825E+02 -.108E+03 0.356E+02   0.100E+01 -.195E+00 -.677E+00
   0.964E+02 0.539E+02 0.981E+02   -.961E+02 -.522E+02 -.988E+02   -.286E+00 -.175E+01 0.673E+00
   0.816E+02 0.108E+03 -.349E+02   -.826E+02 -.108E+03 0.356E+02   0.101E+01 -.198E+00 -.679E+00
   0.869E+02 0.108E+03 0.281E+01   -.879E+02 -.108E+03 -.229E+01   0.994E+00 -.633E-01 -.513E+00
   0.867E+02 0.110E+03 -.184E+02   -.877E+02 -.109E+03 0.190E+02   0.969E+00 -.575E-01 -.616E+00
   0.869E+02 0.108E+03 0.295E+01   -.879E+02 -.108E+03 -.243E+01   0.985E+00 -.677E-01 -.516E+00
   0.867E+02 0.109E+03 -.184E+02   -.876E+02 -.109E+03 0.190E+02   0.964E+00 -.624E-01 -.619E+00
   -.648E+02 0.913E+02 0.377E+02   0.656E+02 -.925E+02 -.371E+02   -.805E+00 0.127E+01 -.626E+00
   -.659E+02 0.946E+02 -.813E+01   0.667E+02 -.958E+02 0.916E+01   -.790E+00 0.117E+01 -.105E+01
   -.647E+02 0.908E+02 0.375E+02   0.654E+02 -.920E+02 -.369E+02   -.801E+00 0.127E+01 -.631E+00
   -.657E+02 0.941E+02 -.800E+01   0.664E+02 -.952E+02 0.904E+01   -.794E+00 0.116E+01 -.106E+01
   -.108E+03 0.898E+02 0.368E+02   0.109E+03 -.911E+02 -.361E+02   -.110E+01 0.122E+01 -.698E+00
   -.112E+03 0.892E+02 -.109E+02   0.113E+03 -.905E+02 0.119E+02   -.989E+00 0.132E+01 -.104E+01
   -.108E+03 0.898E+02 0.369E+02   0.109E+03 -.911E+02 -.362E+02   -.110E+01 0.121E+01 -.695E+00
   -.113E+03 0.891E+02 -.111E+02   0.114E+03 -.904E+02 0.122E+02   -.982E+00 0.132E+01 -.104E+01
   -.516E+02 0.685E+02 0.154E+02   0.524E+02 -.692E+02 -.154E+02   -.825E+00 0.777E+00 0.728E-02
   -.902E+02 0.782E+02 0.120E+02   0.910E+02 -.791E+02 -.120E+02   -.809E+00 0.101E+01 -.224E-01
   -.515E+02 0.678E+02 0.154E+02   0.523E+02 -.686E+02 -.154E+02   -.820E+00 0.770E+00 0.385E-02
   -.900E+02 0.777E+02 0.122E+02   0.908E+02 -.787E+02 -.122E+02   -.806E+00 0.101E+01 -.266E-01
   -.154E+03 0.861E+02 0.184E+02   0.155E+03 -.868E+02 -.183E+02   -.847E+00 0.729E+00 -.502E-01
   -.117E+03 0.805E+02 0.140E+02   0.118E+03 -.814E+02 -.140E+02   -.905E+00 0.941E+00 -.650E-01
   -.154E+03 0.858E+02 0.183E+02   0.155E+03 -.865E+02 -.182E+02   -.855E+00 0.732E+00 -.479E-01
   -.117E+03 0.805E+02 0.140E+02   0.118E+03 -.814E+02 -.140E+02   -.903E+00 0.934E+00 -.584E-01
   -.209E+02 -.133E+02 0.842E+01   0.210E+02 0.143E+02 -.909E+01   -.913E-01 -.977E+00 0.678E+00
   0.692E+01 -.135E+02 -.319E+02   -.717E+01 0.141E+02 0.312E+02   0.247E+00 -.670E+00 0.683E+00
   -.211E+02 -.131E+02 0.844E+01   0.212E+02 0.141E+02 -.912E+01   -.906E-01 -.977E+00 0.685E+00
   0.697E+01 -.131E+02 -.320E+02   -.721E+01 0.138E+02 0.313E+02   0.246E+00 -.666E+00 0.686E+00
   -.527E+02 -.134E+02 0.551E+01   0.529E+02 0.144E+02 -.609E+01   -.161E+00 -.971E+00 0.587E+00
   -.774E+02 -.765E+01 -.298E+02   0.779E+02 0.831E+01 0.294E+02   -.545E+00 -.647E+00 0.368E+00
   -.527E+02 -.131E+02 0.557E+01   0.529E+02 0.141E+02 -.615E+01   -.154E+00 -.966E+00 0.581E+00
   -.772E+02 -.737E+01 -.298E+02   0.778E+02 0.803E+01 0.294E+02   -.550E+00 -.641E+00 0.367E+00
   0.659E+02 0.264E+02 0.863E+01   -.649E+02 -.270E+02 -.843E+01   -.979E+00 0.585E+00 -.199E+00
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 -----------------------------------------------------------------------------------------------
   0.473E+02 0.344E+02 0.340E+02   -.359E-12 0.122E-11 0.950E-13   -.472E+02 -.345E+02 -.341E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34377      1.41104      1.36283         0.003403     -0.001143      0.001493
      1.28313      1.34395     10.38525         0.004149     -0.007990      0.002800
      1.31194     10.38352      1.30299        -0.000901      0.001717     -0.000364
      1.25128     10.31654     10.32529         0.003200     -0.005461      0.001558
     10.35405      1.36814      1.29095         0.002727     -0.004450      0.011207
     10.29326      1.31758     10.34327         0.006966      0.003246     -0.001764
     10.32208     10.34106      1.23113         0.001220     -0.001300      0.003849
     10.26134     10.29040     10.28312         0.005453      0.001618     -0.002430
      7.64987      7.68982      1.26291        -0.003296      0.001903     -0.001429
      7.60646      7.61717     10.32728        -0.004411     -0.001521     -0.001353
      7.61842     16.66262      1.20325        -0.004661      0.005550      0.003182
      7.57494     16.58908     10.26737        -0.005122     -0.001084      0.000373
     16.66090      7.64928      1.23434        -0.006702      0.002917     -0.000497
     16.62665      7.58573     10.26153         0.000087      0.000245      0.001111
     16.62841     16.62219      1.17452        -0.004773      0.005436      0.001388
     16.59430     16.55834     10.20163        -0.000691      0.002436      0.000802
      7.70036      1.20901      7.60117        -0.005495      0.007809     -0.000901
      7.69381      1.24604     16.60248        -0.004323      0.003665     -0.001517
      7.66804     10.18190      7.54151        -0.006645      0.010991      0.001500
      7.66129     10.21893     16.54236        -0.000006      0.004016     -0.004701
     16.74384      1.26600      7.53765         0.007004     -0.001362     -0.002070
     16.69817      1.21401     16.55935         0.006095      0.001178     -0.002902
     16.71258     10.23888      7.47753         0.008678     -0.000333      0.000224
     16.66669     10.18658     16.49934         0.004564      0.002339     -0.004244
      1.37533      7.60668      7.74012         0.006263     -0.002489      0.006180
      1.31510      7.54770     16.75617         0.001992     -0.001696     -0.000761
      1.34330     16.57868      7.68042         0.006482     -0.001644      0.000520
      1.28291     16.52009     16.69636         0.004583      0.002946      0.000590
     10.41597      7.66688      7.70346        -0.009246     -0.019631      0.002313
     10.32461      7.51397     16.70248         0.004427     -0.004170      0.000948
     10.38400     16.63990      7.64391        -0.008491     -0.018370     -0.003673
     10.29268     16.48676     16.64223         0.004261     -0.001812      0.002206
      5.66312      5.83998      5.81726         0.011100      0.000033      0.000475
      5.71946      5.72365     14.83728        -0.005719      0.000690      0.007662
      5.63154     14.81169      5.75729         0.009925      0.002988     -0.000610
      5.68771     14.69614     14.77752        -0.007437      0.003111      0.005734
     14.78694      5.74625      5.76415        -0.007032      0.002362     -0.002352
     14.73170      5.69072     14.78762        -0.003880     -0.000954     -0.002309
     14.75499     14.71958      5.70397        -0.005311      0.004790     -0.003191
     14.69957     14.66387     14.72742        -0.002495      0.000174     -0.000545
      3.03455      3.15412      5.79236         0.000922      0.002615      0.000669
      2.98710      3.09226     14.81272        -0.002002      0.001496      0.003441
      3.00281     12.12692      5.73273         0.001508      0.010077      0.005882
      2.95532     12.06493     14.75303        -0.002777      0.006297     -0.003084
     12.14434      3.07003      5.73501        -0.011870      0.007455     -0.006256
     12.00169      3.05859     14.76749         0.002854      0.002730      0.000214
     12.11181     12.04360      5.67481        -0.009829      0.012708     -0.005462
     11.96945     12.03193     14.70750         0.003090      0.003750      0.000472
      3.12825      5.71347      3.01460         0.000315     -0.004676     -0.005530
      3.09312      5.63945     12.04898        -0.000046      0.002897     -0.001654
      3.09622     14.68559      2.95475         0.001000      0.004943     -0.002471
      3.06117     14.61156     11.98892         0.000930      0.000661     -0.001122
     12.16216      5.65524      2.97444         0.004260     -0.002610      0.000128
     12.10328      5.63515     12.02763         0.013012     -0.001832     -0.005014
     12.13028     14.62807      2.91478         0.001355      0.005686      0.002616
     12.07129     14.60811     11.96761         0.011772      0.001821     -0.002518
      5.82707      3.08042      3.19930         0.005866      0.001411      0.003026
      5.78172      2.97423     12.26028         0.003049     -0.004516      0.005008
      5.79468     12.05315      3.13899         0.007922      0.010220      0.008902
      5.74950     11.94725     12.20021         0.001893     -0.003333      0.002068
     14.85978      3.01387      3.13731         0.002527     -0.002717      0.001767
     14.79185      2.96890     12.17378        -0.002491     -0.005057      0.009117
     14.82796     11.98733      3.07730         0.003614      0.000790      0.002231
     14.76014     11.94201     12.11396        -0.000561     -0.002745      0.011017
      2.06857      4.33580     17.97672         0.003601     -0.005239     -0.011473
      2.10483      4.39819      8.96666        -0.021134      0.003734     -0.011469
      2.03660     13.30846     17.91677         0.001040      0.003020     -0.013433
      2.07302     13.37044      8.90660        -0.002278     -0.011819     -0.010937
     11.07432      4.29703     17.93067         0.000469     -0.013629     -0.015172
     11.15973      4.35909      8.96238         0.000373     -0.009840     -0.005701
     11.04233     13.27057     17.87091         0.000393     -0.003551     -0.013472
     11.12671     13.33263      8.90219        -0.011864     -0.000195     -0.002854
      6.75638      4.48935     -0.02448        -0.010361     -0.003299      0.007609
      6.66825      4.41012      9.04916         0.027774     -0.001520      0.000001
      6.72477     13.46239     -0.08399        -0.004577      0.008729      0.009787
      6.63609     13.38252      8.98941         0.008436     -0.010973     -0.001080
     15.75847      4.45016     -0.07875        -0.000845     -0.004264      0.009355
     15.71953      4.38308      8.94889        -0.000588      0.000790      0.020577
     15.72689     13.42317     -0.13892         0.000403      0.002954      0.009064
     15.68753     13.35637      8.88861         0.010476      0.008401      0.020602
      8.95946      2.15599      4.31626        -0.000937      0.015517     -0.004711
      8.89622      2.12309     13.38807        -0.001763     -0.006559     -0.009508
      8.92683     11.12939      4.25665        -0.011139      0.034926     -0.004501
      8.86373     11.09603     13.32783        -0.009443     -0.003160     -0.011936
     17.95616      2.15238      4.31342         0.001629     -0.000866     -0.016286
     17.90174      2.08114     13.33651        -0.006301     -0.011159      0.000341
     17.92459     11.12471      4.25343         0.005057      0.007412     -0.014083
     17.87003     11.05371     13.27644         0.003492     -0.010787     -0.005244
      8.94515      6.66386      4.38174        -0.018020      0.006451      0.000247
      8.89868      6.56157     13.45408         0.004405      0.006635      0.019078
      8.91372     15.63643      4.32170        -0.021995      0.007694     -0.000481
      8.86686     15.53400     13.39407         0.000190      0.005643      0.017147
     17.95030      6.59116      4.37682        -0.004117     -0.000730     -0.000323
     17.90203      6.53744     13.39764         0.005773      0.003095      0.005858
     17.91822     15.56332      4.31682         0.000573      0.003704     -0.000559
     17.86999     15.50979     13.33745         0.004230     -0.000442      0.006216
      4.39860      8.91518      2.14951        -0.011315     -0.001843      0.006517
      4.34680      8.83163     11.14234        -0.011917     -0.000968     -0.018521
      4.36695     17.88724      2.08917        -0.010132      0.000023      0.001229
      4.31513     17.80326     11.08229        -0.010733     -0.028806     -0.006615
     13.39531      8.86078      2.10173        -0.011783     -0.020819     -0.004866
     13.35719      8.82732     11.08936        -0.008004     -0.015100     -0.014001
     13.36298     17.83312      2.04217        -0.014836     -0.017521      0.001266
     13.32536     17.79989     11.02927        -0.009222     -0.008662     -0.018265
      4.48097      8.93754      6.67092         0.008238      0.029963      0.012762
      4.44227      8.86573     15.68311         0.006748      0.019601     -0.012832
      4.51283     -0.03630      6.73060         0.009679      0.003788     -0.009826
      4.47440     -0.10716     15.74322         0.008120      0.019506     -0.000571
     13.50704      8.86979      6.60989         0.013487      0.006069     -0.000732
     13.44545      8.82626     15.63215         0.009111      0.006782     -0.007490
     13.47442     17.84221      6.54987         0.007489      0.006164     -0.002960
     13.47720     -0.14659     15.69242         0.007051      0.007472     -0.003337
      4.46592      2.19801      0.00806         0.007561      0.000320      0.007746
      4.38368      2.14194      9.04162         0.002440      0.003531      0.002036
      4.43397     11.17074     -0.05177         0.008001      0.009183      0.004065
      4.35172     11.11508      8.98212         0.010149      0.017130      0.005063
     13.46895      2.15103     -0.03884         0.010607     -0.005854      0.001533
     13.41465      2.10998      8.97168         0.013897      0.018238     -0.004130
     13.43712     11.12419     -0.09927         0.012371      0.001661     -0.003401
     13.38243     11.08334      8.91162         0.019805      0.018653     -0.005702
      2.17896     -0.03624      4.47298        -0.008086      0.001844      0.004087
      2.14171     -0.09925     13.48422         0.000131     -0.014136      0.008497
      2.14737      8.93665      4.41339        -0.007413      0.006400      0.015365
      2.10995      8.87356     13.42419         0.006986     -0.006657     -0.003386
     11.10499     17.84436      4.29905        -0.015065     -0.015434      0.007035
     11.14285     -0.12210     13.43638        -0.000040     -0.007863     -0.000034
     11.13738      8.87234      4.35897        -0.007988     -0.011285      0.010793
     11.11070      8.85084     13.37659         0.002651     -0.009460     -0.000039
      6.69716      8.93177      4.37802        -0.008226     -0.016000     -0.001609
      6.63541      8.83385     13.39789        -0.001789     -0.015740     -0.004203
      6.72973     -0.04141      4.43794        -0.018308     -0.015708     -0.007796
      6.60377     17.80616     13.33823        -0.007312     -0.013135     -0.006695
     15.70172      8.86640      4.32711        -0.005302     -0.020889      0.006991
     15.63853      8.80947     13.34493        -0.006337     -0.011674     -0.006834
     15.66981     17.83891      4.26735        -0.006137     -0.021881      0.006301
     15.60656     17.78200     13.28507        -0.003726     -0.013440     -0.006140
      0.00429      4.45278      2.19266        -0.010219     -0.002900     -0.002292
     -0.04644      4.38744     11.22905        -0.005040     -0.005132     -0.003706
     -0.02770     13.42521      2.13260        -0.007430      0.001898     -0.000923
     -0.07817     13.35996     11.16870        -0.007459     -0.004885      0.002340
      9.01224      4.42254      2.14320         0.002684      0.009323     -0.021403
      8.95667      4.35681     11.17847         0.001180      0.004911      0.021280
      8.98074     13.39553      2.08353        -0.005783      0.004891     -0.019360
      8.92434     13.32959     11.11833         0.001452     -0.003491      0.016810
      8.85249      4.34573     15.69723        -0.004290     -0.011061      0.001117
      8.82053     13.31833     15.63741        -0.002724     -0.008561     -0.003731
     17.90763      4.37335      6.62404        -0.012049      0.000956     -0.015535
     17.85749      4.31379     15.64045        -0.013108     -0.003024     -0.014441
     17.87591     13.34574      6.56409        -0.015131      0.002567     -0.014941
     17.82554     13.28636     15.58018        -0.012963     -0.003903     -0.009934
      4.44019      6.62496      8.91292        -0.013607     -0.002050     -0.008404
      4.38707      6.59143     17.94207         0.008912      0.002072     -0.008246
      4.40840     15.59636      8.85296        -0.011825      0.006424     -0.009766
      4.35533     15.56357     17.88214         0.003790      0.011982     -0.006577
     13.47051      6.60232      8.87971         0.001246      0.002214     -0.011764
     13.39227      6.54915     17.89274        -0.005801     -0.014285     -0.004217
     13.43837     15.57484      8.81967        -0.003984      0.000826     -0.007796
     13.36031     15.52168     17.83289        -0.001927     -0.012646     -0.001883
      0.16595      0.17933      0.15346         0.006137      0.002599     -0.001075
      0.11253      0.11424      9.16934         0.003699     -0.001180      0.001848
      0.13455      9.15193      0.09360         0.003311      0.001099     -0.003138
      0.08099      9.08711      9.10935         0.003783     -0.000832      0.002968
      9.16896      0.14550      0.08670        -0.001324      0.001285      0.001467
      9.11102      0.08829      9.12697        -0.005059      0.000548     -0.000067
      9.13659      9.11848      0.02655        -0.000145      0.000685      0.001496
      9.07863      9.06105      9.06694        -0.003990      0.000636      0.000322
      4.43565      4.44966      4.46292        -0.000119     -0.003520     -0.002134
      4.39969      4.36772     13.49072         0.000771     -0.001182      0.003746
      4.40371     13.42198      4.40302        -0.000252      0.001508     -0.000792
      4.36777     13.34037     13.43090         0.001118      0.000289      0.002872
     13.47772      4.37874      4.40871        -0.002540      0.002180     -0.000855
     13.40493      4.34189     13.43919         0.001326      0.000293      0.000239
     13.44572     13.35227      4.34894        -0.001479      0.005349     -0.002958
     13.37291     13.31516     13.37911         0.001109      0.000812      0.001058
      3.23184      3.22495      8.00196         0.003958      0.003485     -0.000214
      3.19053      3.15000     17.02215         0.006342     -0.003225      0.003889
      3.20017     12.19750      7.94171         0.005156      0.005714      0.006542
      3.15865     12.12265     16.96229         0.002753      0.002918     -0.001361
     12.23372      3.20435      7.94180         0.004745      0.011380     -0.011236
     12.18572      3.10373     16.97889         0.000068      0.002510      0.001144
     12.20092     12.17778      7.88177         0.007697      0.009706     -0.012788
     12.15327     12.07665     16.91902         0.000692      0.006571      0.000766
      5.63461      5.62297      8.06402         0.009520     -0.015725     -0.008360
      5.59316      5.61405     17.09210        -0.001743      0.002783      0.003068
      5.60263     14.59495      8.00365         0.012759     -0.020160     -0.005556
      5.56143     14.58669     17.03232         0.000682      0.003778      0.000115
     14.65466      5.61765      8.01555         0.007944     -0.014837     -0.002097
     14.58612      5.56487     17.03596        -0.002493      0.005358     -0.002819
     14.62229     14.59029      7.95533         0.008563     -0.009517     -0.004189
     14.55397     14.53726     16.97589        -0.003821      0.011485     -0.003024
      5.63115      3.33046      0.99487        -0.005397     -0.004026      0.004504
      5.54525      3.26947     10.05664        -0.007681      0.007778      0.015576
      5.59925     12.30325      0.93483        -0.000101      0.004773      0.007518
      5.51316     12.24224      9.99736        -0.008448      0.012088      0.008410
     14.63647      3.28438      0.93850        -0.004738     -0.001170      0.002353
     14.58150      3.22919      9.96417        -0.008403     -0.004234      0.005871
     14.60496     12.25744      0.87836        -0.007141     -0.000401      0.001870
     14.54969     12.20222      9.90400        -0.006629     -0.000682      0.009739
      3.23706      5.77998      0.75519        -0.015510      0.002937     -0.007322
      3.17975      5.72098      9.77926        -0.007924      0.011018     -0.000176
      3.20506     14.75245      0.69527        -0.012191      0.010063     -0.005349
      3.14817     14.69273      9.71935        -0.008930      0.009209     -0.000071
     12.24200      5.73740      0.71088        -0.003197      0.005833     -0.005449
     12.22466      5.67916      9.75843        -0.002001     -0.003603      0.002318
     12.21023     14.71035      0.65146        -0.005271      0.007764     -0.005078
     12.19207     14.65155      9.69849         0.006699      0.011137      0.002450
      8.06318      3.31277      3.15102        -0.000913     -0.016816      0.014707
      8.00545      3.23906     12.16463         0.003772      0.010576     -0.010673
      8.03068     12.28586      3.09114         0.002304     -0.006089      0.011028
      7.97309     12.21167     12.10425         0.002870      0.015343     -0.011634
     17.07531      3.26311      3.08244         0.009091     -0.003449     -0.004741
     17.01622      3.20227     12.11722         0.004457      0.014422     -0.013412
     17.04363     12.23575      3.02269         0.007944     -0.002154     -0.004573
     16.98451     12.17476     12.05718         0.006940      0.017437     -0.016432
      7.93621      5.54601      5.61683         0.005386     -0.027841      0.028741
      7.95643      5.48158     14.67756        -0.005766     -0.000409     -0.006545
      7.90458     14.51815      5.55665        -0.003389     -0.008805      0.015060
      7.92435     14.45386     14.61741        -0.003374      0.002679     -0.007823
     17.01252      5.50623      5.59931        -0.000340     -0.005738      0.005561
     16.96427      5.45638     14.62470        -0.000287     -0.009454      0.000765
     16.98052     14.47870      5.53961         0.001828     -0.003769      0.005109
     16.93214     14.42870     14.56463        -0.001112     -0.005961     -0.001302
      0.89614      5.58834      3.23764         0.003492      0.005741      0.000257
      0.85095      5.52542     12.26708         0.004169     -0.001066      0.003843
      0.86438     14.56067      3.17773         0.001325      0.008773      0.001534
      0.81914     14.49776     12.20710         0.003579     -0.000840      0.002449
      9.90932      5.54469      3.20314         0.006263     -0.006155      0.008463
      9.85632      5.49627     12.20813         0.005353     -0.014487     -0.002393
      9.87742     14.51713      3.14384         0.008798      0.002567      0.010702
      9.82412     14.46885     12.14747         0.006311     -0.008474      0.002621
      0.78647      3.23390      5.76168        -0.011023     -0.012712      0.001365
      0.73151      3.16434     14.78526        -0.008996     -0.007757      0.003288
      0.75467     12.20624      5.70204        -0.009468     -0.010456      0.001059
      0.69970     12.13690     14.72531        -0.008158     -0.006645      0.001073
      9.85799      3.21924      5.66007         0.002602     -0.008865     -0.011607
      9.73945      3.13614     14.73610        -0.004493     -0.004279      0.003171
      9.82569     12.19235      5.60077        -0.002422     -0.001830     -0.011277
      9.70718     12.10886     14.67579        -0.004050     -0.000766      0.004510
      3.27459      7.90368      3.30308         0.002202     -0.008949     -0.005544
      3.21426      7.83542     12.29724        -0.002535     -0.002776     -0.001512
      3.24237     16.87595      3.24238         0.000591      0.000476     -0.003641
      3.18199     16.80741     12.23758        -0.001032     -0.001834     -0.001652
     12.26515      7.84346      3.24794         0.000982     -0.001030      0.006351
     12.21067      7.83036     12.23461        -0.008452     -0.001847      0.006209
     12.23250     16.81630      3.18818         0.000023     -0.001747      0.007093
     12.17859     16.80291     12.17428        -0.007897      0.001758      0.006626
      5.77316      8.06545      5.60957         0.018456      0.015332     -0.000129
      5.68843      7.96082     14.60747         0.004932      0.001663     -0.004986
      5.74156     17.03686      5.54908         0.016268      0.018524     -0.001639
      5.65684     16.93318     14.54795         0.004599      0.003900     -0.003976
     14.75909      7.98104      5.53318         0.006017      0.008489     -0.004503
     14.68410      7.92716     14.54510         0.000060     -0.002306     -0.009030
     14.72698     16.95387      5.47341         0.002401      0.010944     -0.004032
     14.65204     16.89995     14.48523        -0.001169     -0.001386     -0.007605
      3.28128      0.94660      5.67579         0.004059     -0.002777      0.012319
      3.24983      0.88453     14.67903         0.013716      0.000713      0.002403
      3.24930      9.91991      5.61590         0.009117      0.001007      0.019828
      3.21819      9.85759     14.61870         0.012326      0.000537     -0.001221
     12.25818      0.86439      5.64781         0.004808      0.004064     -0.004434
     12.24173      0.84964     14.64335         0.007330     -0.000277     -0.002346
     12.22683      9.83799      5.58866         0.003579      0.001976     -0.006758
     12.20990      9.82276     14.58311         0.008617      0.001029     -0.001808
      5.73171      0.82619      3.25267        -0.002008      0.001932     -0.001302
      5.68986      0.71766     12.24340         0.011068     -0.003057     -0.002579
      5.69933      9.79907      3.19309        -0.001589      0.010109     -0.001629
      5.65803      9.69094     12.18369         0.003573     -0.002348     -0.010217
     14.73118      0.76123      3.20195        -0.003634      0.007504     -0.007754
     14.68649      0.71350     12.20748         0.003864     -0.005145      0.002815
     14.69949      9.73453      3.14188        -0.002444      0.006525     -0.008218
     14.65420      9.68642     12.14753         0.008116     -0.005830      0.007417
      7.69159      7.74893      3.50468         0.004348     -0.009824     -0.001341
      7.64480      7.64306     12.55310        -0.005531      0.002998     -0.000767
      7.66047     16.72136      3.44512         0.010043     -0.011214     -0.004764
      7.61270     16.61542     12.49320        -0.001353      0.001708     -0.001720
     16.70728      7.68224      3.47056         0.000431      0.001008     -0.004119
     16.65026      7.62273     12.49650        -0.004669     -0.000982     -0.002093
     16.67520     16.65468      3.41083         0.001446      0.001440     -0.003806
     16.61832     16.59516     12.43664        -0.007508      0.001325     -0.002456
      1.17550      1.17313      3.37596         0.001251     -0.015159     -0.001724
      1.12075      1.10577     12.39635        -0.005590     -0.007832     -0.001224
      1.14389     10.14538      3.31599        -0.003673     -0.007724     -0.005308
      1.08898     10.07847     12.33601        -0.004272     -0.007614      0.000371
     10.16176      1.10366      3.29664        -0.003582     -0.002404     -0.002778
     10.12045      1.08337     12.34537        -0.002647     -0.004475     -0.002640
     10.12933     10.07715      3.23655        -0.000602      0.001655     -0.004260
     10.08798     10.05590     12.28531        -0.001772     -0.002583     -0.002712
      1.08084      7.79709      5.50034        -0.007104      0.000830      0.012363
      1.03618      7.74348     14.51564         0.002784      0.002991      0.003191
      1.04899     16.76891      5.44029        -0.002683      0.006660      0.008433
      1.00405     16.71549     14.45572         0.004880      0.005811      0.003417
     10.03734      7.76431      5.47934        -0.006522     -0.004964      0.007705
     10.04201      7.70614     14.46310         0.001621     -0.003081     -0.002407
     10.00547     16.73608      5.41883        -0.005694     -0.000209      0.008699
     10.01038     16.67810     14.40287         0.001489     -0.000412     -0.002076
      7.69772      1.17428      5.30290         0.007072      0.026912      0.007277
      7.60657      1.10357     14.30817        -0.007809      0.013361     -0.007016
      7.66488     10.14786      5.24350         0.001987      0.026364      0.005644
      7.57424     10.07638     14.24816        -0.007871      0.016309     -0.007937
     16.67878      1.12689      5.24271         0.002929      0.012311     -0.002315
     16.62022      1.06186     14.26754        -0.002464      0.009945     -0.004353
     16.64697     10.09968      5.18264         0.001051      0.010944     -0.001684
     16.58829     10.03471     14.20736        -0.003372      0.008484     -0.004144
      3.62935      7.56768      7.64288         0.009374     -0.006190     -0.007072
      3.55723      7.56028     16.70727        -0.002208     -0.002295     -0.001291
      3.59742     16.53910      7.58260         0.009887     -0.008852     -0.005036
      3.52522     16.53268     16.64734         0.000984     -0.000793      0.002737
     12.63296      7.56019      7.64311         0.001562     -0.019619      0.001473
     12.56292      7.51975     16.65833         0.000342     -0.000090     -0.001347
     12.60060     16.53285      7.58353         0.001664     -0.015151     -0.001787
     12.53083     16.49200     16.59859        -0.000304      0.003679     -0.001952
      3.35402      1.14874      1.17372         0.003571     -0.008514      0.003158
      3.28126      1.05429     10.17203         0.001599     -0.014986      0.002549
      3.32216     10.12147      1.11377        -0.005133     -0.006663      0.004618
      3.24890     10.02751     10.11187         0.004900     -0.012351      0.004551
     12.35583      1.10071      1.11957        -0.002572     -0.009617      0.002516
     12.28811      1.04344     10.10743        -0.003360     -0.013457      0.003000
     12.32378     10.07375      1.05910        -0.000023     -0.008801      0.002100
     12.25600     10.01590     10.04696        -0.001360     -0.012605      0.005465
      5.49507      1.09831      7.90242         0.012040      0.003373      0.003977
      5.46688      1.03464     16.90602         0.000861      0.006587      0.005552
      5.46342     10.07180      7.84304         0.005374      0.006142      0.005709
      5.43452     10.00742     16.84608         0.007312      0.004222     -0.000726
     14.50580      1.08839      7.79864         0.000994      0.002661      0.008122
     14.46910      0.99839     16.84863         0.006024     -0.000263      0.008005
     14.47395     10.06153      7.73868         0.005111      0.004762      0.008980
     14.43755      9.97075     16.78878         0.005115      0.003344      0.006457
      5.36762      7.69079      1.09186         0.000198     -0.005978     -0.000944
      5.33143      7.61237     10.08038         0.003611      0.002799      0.011148
      5.33635     16.66291      1.03174        -0.005866      0.001145      0.002966
      5.29987     16.58384     10.02071         0.001621     -0.001733      0.006075
     14.37512      7.64328      1.04126        -0.000223      0.001501      0.010458
     14.34725      7.60411     10.04502         0.001054     -0.003746      0.014582
     14.34303     16.61614      0.98142        -0.002508      0.001757      0.008867
     14.31501     16.57621      9.98521         0.000422      0.000480      0.013798
      7.74370      3.47196      7.73925        -0.031333     -0.030468      0.023378
      7.68432      3.47746     16.71670         0.002103     -0.002424     -0.002182
      7.71108     12.44450      7.67948        -0.035260     -0.022647      0.025732
      7.65258     12.45040     16.65690         0.000217     -0.001015      0.000587
     16.74720      3.49644      7.64311         0.001810     -0.007612      0.005130
     16.68908      3.44588     16.65907        -0.002541     -0.006537      0.000335
     16.71539     12.46919      7.58345         0.005118     -0.004259      0.004745
     16.65732     12.41838     16.59918        -0.001247     -0.003515     -0.001393
      1.16392      3.47159      1.23091         0.004500      0.002298     -0.004262
      1.10916      3.40435     10.26218        -0.007152      0.006441      0.003283
      1.13210     12.44412      1.17095         0.001138      0.004884     -0.002381
      1.07737     12.37683     10.20242        -0.003043      0.006803     -0.001895
     10.16371      3.43159      1.18627        -0.000865      0.003311      0.007447
     10.10258      3.37207     10.19994         0.001562      0.006223      0.009801
     10.13176     12.40451      1.12638        -0.000289      0.008771      0.006530
     10.07013     12.34461     10.13931        -0.006013      0.009619      0.015640
      7.92171      5.41611      1.14937         0.003021      0.004182      0.002820
      7.87271      5.34061     10.15827        -0.003983     -0.002372      0.000461
      7.89011     14.38920      1.09000         0.003038      0.007511      0.002472
      7.84061     14.31304     10.09788        -0.007629     -0.001334     -0.000184
     16.92352      5.37721      1.08944         0.003146      0.003549      0.001787
     16.87712      5.31232     10.12001         0.005640     -0.000191      0.009881
     16.89154     14.34994      1.02965         0.004413      0.007384      0.002732
     16.84524     14.28496     10.05997         0.007644      0.002215      0.008752
      1.06541      5.34411      7.70518         0.003026     -0.001385      0.010490
      1.02506      5.27767     16.71766         0.011476     -0.001077      0.005932
      1.03375     14.31617      7.64529         0.003981      0.001267      0.009840
      0.99298     14.25014     16.65779         0.010329      0.002361      0.003503
     10.06397      5.36892      7.71413        -0.007603     -0.011491     -0.017633
     10.02801      5.24528     16.67571         0.009917     -0.005660     -0.004366
     10.03129     14.34188      7.65398        -0.010582     -0.000078     -0.017743
      9.99614     14.21815     16.61553         0.009750     -0.002472     -0.003394
      8.89993      4.41169      6.67644         0.015268      0.054993     -0.035112
      8.86693     13.38494      6.61659         0.020843      0.045155     -0.026911
 -----------------------------------------------------------------------------------
    total drift:                                0.142105     -0.089024     -0.114705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.12701111 eV

  energy  without entropy=    -2609.05737999  energy(sigma->0) =    -2609.09219555
 
 d Force = 0.1210513E-02[ 0.288E-03, 0.213E-02]  d Energy = 0.8201434E-03 0.390E-03
 d Force = 0.6821109E+00[ 0.670E+00, 0.694E+00]  d Ewald  = 0.4160861E+00 0.266E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0608: real time    1.1341


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000820  1 .order   -0.001209   -0.002138   -0.000281
  (g-gl).g = 0.653E-02      g.g   = 0.583E-02  gl.gl    = 0.607E-02
 g(Force)  = 0.581E-02   g(Stress)= 0.203E-04 ortho     =-0.692E-03
 gamma     =   1.07572
 trial     =   0.42020
 opt step  =   0.48369  (harmonic =   0.48369) maximal distance =0.00132212
 next E    = -2609.127422   (d E  =  -0.00123)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.4279: real time    0.5172
    FEWALD:  cpu time    0.0290: real time    0.0304
    GENKIN:  cpu time    0.1140: real time    0.1135
    ORTHCH:  cpu time  126.3498: real time  129.2572
    CHARGE:  cpu time   14.8407: real time   14.9075
     LOOP+:  cpu time 8909.8395: real time 9051.8335


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time    1.0268: real time    1.0367
    SETDIJ:  cpu time    0.0650: real time    0.0659
    TRIAL :  cpu time  490.5974: real time  502.1761
    CORREC:  cpu time  118.8819: real time  120.2484
    CHARGE:  cpu time   14.8827: real time   14.9317
    --------------------------------------------
      LOOP:  cpu time  626.1818: real time  639.1923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1450885E-02  (-0.7987805E-03)
 number of electron    2882.0000037 magnetization     318.0000042
 augmentation part      857.9732326 magnetization     201.5117464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.35899195
  Ewald energy   TEWEN  =   -170747.89222639
  -Hartree energ DENC   =   -123223.96506067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16492571
  PAW double counting   =    309770.86379126  -316179.11810883
  entropy T*S    EENTRO =        -0.06954307
  eigenvalues    EBANDS =    -40490.15844118
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12550770 eV

  energy without entropy =    -2609.05596463  energy(sigma->0) =    -2609.09073617


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0178: real time    1.0259
    SETDIJ:  cpu time    0.0650: real time    0.0663
    TRIAL :  cpu time  490.6844: real time  502.7694
    CORREC:  cpu time  118.9179: real time  120.2399
    CHARGE:  cpu time   14.8857: real time   14.8943
    --------------------------------------------
      LOOP:  cpu time  625.5829: real time  639.0454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7982476E-03  (-0.4726554E-03)
 number of electron    2882.0000037 magnetization     318.0000042
 augmentation part      857.9734432 magnetization     201.5117571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.35899195
  Ewald energy   TEWEN  =   -170747.89222639
  -Hartree energ DENC   =   -123223.96590481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16744530
  PAW double counting   =    309771.08145062  -316179.34350948
  entropy T*S    EENTRO =        -0.06963513
  eigenvalues    EBANDS =    -40490.15326164
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12630595 eV

  energy without entropy =    -2609.05667082  energy(sigma->0) =    -2609.09148838


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    1.0218: real time    1.0282
    SETDIJ:  cpu time    0.0650: real time    0.0660
    TRIAL :  cpu time  490.6864: real time  502.7780
    CORREC:  cpu time  110.2552: real time  120.2350
    CHARGE:  cpu time   14.9117: real time   14.9445
    --------------------------------------------
      LOOP:  cpu time  616.9432: real time  639.0972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4730195E-03  (-0.1929163E-03)
 number of electron    2882.0000037 magnetization     318.0000042
 augmentation part      857.9733128 magnetization     201.5117716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.35899195
  Ewald energy   TEWEN  =   -170747.89222639
  -Hartree energ DENC   =   -123223.93869378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16865643
  PAW double counting   =    309771.25392534  -316179.52135662
  entropy T*S    EENTRO =        -0.06963094
  eigenvalues    EBANDS =    -40490.17669233
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12677897 eV

  energy without entropy =    -2609.05714802  energy(sigma->0) =    -2609.09196349


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0158: real time    1.0254
    SETDIJ:  cpu time    0.0660: real time    0.0667
    TRIAL :  cpu time  491.8652: real time  502.3899
    CORREC:  cpu time  114.6786: real time  120.3842
    CHARGE:  cpu time   14.8287: real time   14.8561
    --------------------------------------------
      LOOP:  cpu time  622.4584: real time  638.7719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928860E-03  (-0.8375556E-04)
 number of electron    2882.0000037 magnetization     318.0000042
 augmentation part      857.9731777 magnetization     201.5117452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.35899195
  Ewald energy   TEWEN  =   -170747.89222639
  -Hartree energ DENC   =   -123223.93296374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16827243
  PAW double counting   =    309771.28961874  -316179.55495114
  entropy T*S    EENTRO =        -0.06968060
  eigenvalues    EBANDS =    -40490.18433432
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12697185 eV

  energy without entropy =    -2609.05729125  energy(sigma->0) =    -2609.09213155


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    1.0328: real time    1.0419
    SETDIJ:  cpu time    0.0660: real time    0.0662
    TRIAL :  cpu time  494.5788: real time  501.8902
    CORREC:  cpu time  114.7306: real time  120.3446
    EDDIAG:  cpu time   90.5252: real time   92.1676
    CHARGE:  cpu time   15.0027: real time   15.0531
    --------------------------------------------
      LOOP:  cpu time  715.9392: real time  730.6098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8375506E-04  (-0.6168452E-04)
 number of electron    2882.0000037 magnetization     318.0000042
 augmentation part      857.9730026 magnetization     201.5117030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9068.35899195
  Ewald energy   TEWEN  =   -170747.89222639
  -Hartree energ DENC   =   -123223.91634039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.16764371
  PAW double counting   =    309771.30666044  -316179.56979227
  entropy T*S    EENTRO =        -0.06966360
  eigenvalues    EBANDS =    -40490.20256362
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2609.12705561 eV

  energy without entropy =    -2609.05739201  energy(sigma->0) =    -2609.09222381


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8989


 average (electrostatic) potential at core
  the test charge radii are     0.8294  1.1137  0.9500  1.0406  0.7215  1.0397
  (the norm of the test charge is              1.0000)
       1 -43.6863       2 -43.6593       3 -43.6827       4 -43.6545       5 -43.6938
       6 -43.7403       7 -43.6912       8 -43.7382       9 -45.9960      10 -46.0373
      11 -45.9970      12 -46.0391      13 -45.9377      14 -45.9164      15 -45.9387
      16 -45.9174      17 -46.0831      18 -45.8560      19 -46.0766      20 -45.8531
      21 -45.8467      22 -45.8258      23 -45.8457      24 -45.8248      25 -45.9057
      26 -45.8617      27 -45.9093      28 -45.8633      29 -46.0304      30 -45.8634
      31 -46.0336      32 -45.8647      33 -45.8891      34 -45.6691      35 -45.8882
      36 -45.6682      37 -45.6618      38 -45.6310      39 -45.6613      40 -45.6306
      41 -45.5699      42 -45.5317      43 -45.5652      44 -45.5285      45 -45.7038
      46 -45.5559      47 -45.7018      48 -45.5564      49 -45.6229      50 -45.6235
      51 -45.6228      52 -45.6220      53 -45.6665      54 -45.6359      55 -45.6672
      56 -45.6354      57 -45.6809      58 -45.6171      59 -45.6772      60 -45.6124
      61 -45.5662      62 -45.5840      63 -45.5662      64 -45.5844      65 -82.4169
      66 -82.3915      67 -82.4132      68 -82.3908      69 -82.4221      70 -82.4658
      71 -82.4226      72 -82.4651      73 -82.3910      74 -82.4757      75 -82.3897
      76 -82.4763      77 -82.3494      78 -82.3488      79 -82.3481      80 -82.3488
      81 -82.4703      82 -82.3933      83 -82.4694      84 -82.3916      85 -82.3668
      86 -82.3477      87 -82.3637      88 -82.3457      89 -82.3914      90 -82.4019
      91 -82.3910      92 -82.4031      93 -82.3746      94 -82.3598      95 -82.3770
      96 -82.3600      97 -82.3876      98 -82.3530      99 -82.3990     100 -82.3553
     101 -82.3054     102 -82.3291     103 -82.3061     104 -82.3308     105 -82.3904
     106 -82.3567     107 -82.3950     108 -82.3610     109 -82.3195     110 -82.3465
     111 -82.3213     112 -82.3479     113 -82.3842     114 -82.3019     115 -82.3722
     116 -82.2985     117 -82.3530     118 -82.3058     119 -82.3523     120 -82.3050
     121 -82.3758     122 -82.3479     123 -82.3628     124 -82.3451     125 -82.2384
     126 -82.3519     127 -82.2392     128 -82.3502     129 -76.4610     130 -76.3732
     131 -76.4627     132 -76.3760     133 -76.3439     134 -76.3386     135 -76.3451
     136 -76.3392     137 -76.4227     138 -76.4156     139 -76.4219     140 -76.4148
     141 -76.5039     142 -76.5172     143 -76.5034     144 -76.5166     145 -76.3776
     146 -76.3769     147 -76.3550     148 -76.3471     149 -76.3545     150 -76.3458
     151 -76.4355     152 -76.3806     153 -76.4372     154 -76.3819     155 -76.3835
     156 -76.3530     157 -76.3855     158 -76.3541     159 -71.2457     160 -71.2549
     161 -71.2441     162 -71.2529     163 -71.2893     164 -71.4291     165 -71.2860
     166 -71.4252     167 -71.2858     168 -71.1973     169 -71.2848     170 -71.1956
     171 -71.2608     172 -71.1953     173 -71.2610     174 -71.1954     175 -72.3794
     176 -72.3838     177 -72.3771     178 -72.3806     179 -72.4529     180 -72.3750
     181 -72.4518     182 -72.3746     183 -72.4502     184 -72.3197     185 -72.4507
     186 -72.3203     187 -72.3034     188 -72.2867     189 -72.3050     190 -72.2870
     191 -72.3718     192 -72.4345     193 -72.3693     194 -72.4325     195 -72.3389
     196 -72.3400     197 -72.3375     198 -72.3394     199 -72.3609     200 -72.3620
     201 -72.3612     202 -72.3632     203 -72.3578     204 -72.4569     205 -72.3595
     206 -72.4581     207 -72.4192     208 -72.3111     209 -72.4172     210 -72.3102
     211 -72.2719     212 -72.2525     213 -72.2707     214 -72.2511     215 -73.0246
     216 -72.2875     217 -73.0265     218 -72.2873     219 -72.2661     220 -72.2502
     221 -72.2668     222 -72.2497     223 -72.2809     224 -72.2617     225 -72.2808
     226 -72.2610     227 -72.3862     228 -72.3268     229 -72.3886     230 -72.3277
     231 -72.3188     232 -72.2995     233 -72.3170     234 -72.2977     235 -73.0760
     236 -72.3408     237 -73.0735     238 -72.3400     239 -72.3793     240 -72.3412
     241 -72.3827     242 -72.3417     243 -72.3320     244 -72.3466     245 -72.3335
     246 -72.3479     247 -72.4005     248 -72.3039     249 -72.4014     250 -72.3053
     251 -72.3042     252 -72.2834     253 -72.3064     254 -72.2849     255 -72.4087
     256 -72.3624     257 -72.4045     258 -72.3600     259 -72.4003     260 -72.3648
     261 -72.3977     262 -72.3632     263 -72.3731     264 -72.3338     265 -72.3704
     266 -72.3314     267 -72.3152     268 -72.2997     269 -72.3134     270 -72.2986
     271 -72.4240     272 -72.3398     273 -72.4264     274 -72.3414     275 -72.2896
     276 -72.2756     277 -72.2913     278 -72.2765     279 -72.3959     280 -72.3738
     281 -72.3922     282 -72.3714     283 -72.4843     284 -72.4188     285 -72.4821
     286 -72.4171     287 -72.3446     288 -72.3219     289 -72.3474     290 -72.3223
     291 -72.4153     292 -72.3575     293 -72.4175     294 -72.3595     295 -72.4716
     296 -72.3365     297 -72.4685     298 -72.3337     299 -72.3029     300 -72.2775
     301 -72.3010     302 -72.2763     303 -72.4118     304 -72.3313     305 -72.4140
     306 -72.3326     307 -72.3700     308 -72.3211     309 -72.3727     310 -72.3229
     311 -72.4056     312 -72.3993     313 -72.4011     314 -72.3964     315 -72.3735
     316 -72.3978     317 -72.3717     318 -72.3968     319 -72.4161     320 -72.3511
     321 -72.4126     322 -72.3481     323 -72.3539     324 -72.3311     325 -72.3519
     326 -72.3295     327 -72.3032     328 -72.3128     329 -72.3054     330 -72.3142
     331 -72.2493     332 -72.2731     333 -72.2506     334 -72.2750     335 -73.0859
     336 -72.3139     337 -73.0832     338 -72.3129     339 -72.2840     340 -72.2763
     341 -72.2830     342 -72.2746     343 -72.3991     344 -72.3891     345 -72.3970
     346 -72.3880     347 -72.4313     348 -72.5397     349 -72.4306     350 -72.5383
     351 -72.2915     352 -72.4120     353 -72.2917     354 -72.4132     355 -72.2369
     356 -72.2372     357 -72.2371     358 -72.2378     359 -72.2883     360 -72.2882
     361 -72.2897     362 -72.2875     363 -73.0482     364 -72.3035     365 -73.0486
     366 -72.3048     367 -79.0374     368 -79.0345
 
 
 
 E-fermi :   2.8597     XC(G=0):  -8.9810     alpha+bet : -9.3191


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0412      1.00000
      2     -55.0386      1.00000
      3     -54.1943      1.00000
      4     -54.1935      1.00000
      5     -54.1919      1.00000
      6     -54.1913      1.00000
      7     -54.1779      1.00000
      8     -54.1771      1.00000
      9     -54.1577      1.00000
     10     -54.1570      1.00000
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   1737       7.6772      0.00000
   1738       7.6777      0.00000
   1739       7.6886      0.00000
   1740       7.6921      0.00000
   1741       7.7014      0.00000
   1742       7.7058      0.00000
   1743       7.7126      0.00000
   1744       7.7235      0.00000
   1745       7.7433      0.00000
   1746       7.7520      0.00000
   1747       7.7659      0.00000
   1748       7.7901      0.00000
   1749       7.7940      0.00000
   1750       7.7990      0.00000
   1751       7.8062      0.00000
   1752       7.8077      0.00000
   1753       7.8331      0.00000
   1754       7.8425      0.00000
   1755       7.8865      0.00000
   1756       7.9052      0.00000
   1757       7.9204      0.00000
   1758       7.9395      0.00000
   1759       7.9734      0.00000
   1760       7.9777      0.00000
   1761       7.9996      0.00000
   1762       8.0020      0.00000
   1763       8.0214      0.00000
   1764       8.0267      0.00000
   1765       8.0327      0.00000
   1766       8.0485      0.00000
   1767       8.0530      0.00000
   1768       8.0564      0.00000
   1769       8.0591      0.00000
   1770       8.0654      0.00000
   1771       8.0744      0.00000
   1772       8.0782      0.00000
   1773       8.1007      0.00000
   1774       8.1074      0.00000
   1775       8.1285      0.00000
   1776       8.1388      0.00000
   1777       8.1423      0.00000
   1778       8.1464      0.00000
   1779       8.1522      0.00000
   1780       8.1558      0.00000
   1781       8.1675      0.00000
   1782       8.1749      0.00000
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   1784       8.1964      0.00000
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   1786       8.2127      0.00000
   1787       8.2204      0.00000
   1788       8.2338      0.00000
   1789       8.2394      0.00000
   1790       8.2435      0.00000
   1791       8.2469      0.00000
   1792       8.2562      0.00000
   1793       8.2622      0.00000
   1794       8.2662      0.00000
   1795       8.2811      0.00000
   1796       8.2919      0.00000
   1797       8.2932      0.00000
   1798       8.2986      0.00000
   1799       8.3025      0.00000
   1800       8.3129      0.00000
   1801       8.3156      0.00000
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   1805       8.3384      0.00000
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   1822       8.4771      0.00000
   1823       8.4948      0.00000
   1824       8.5001      0.00000
   1825       8.5114      0.00000
   1826       8.5234      0.00000
   1827       8.5315      0.00000
   1828       8.5395      0.00000
   1829       8.5496      0.00000
   1830       8.5543      0.00000
   1831       8.5666      0.00000
   1832       8.5858      0.00000
   1833       8.6263      0.00000
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   1890       9.2307      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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     19     -54.1314      1.00000
     20     -54.1314      1.00000
     21     -54.1301      1.00000
     22     -54.1298      1.00000
     23     -54.1295      1.00000
     24     -54.1293      1.00000
     25     -54.1291      1.00000
     26     -54.1270      1.00000
     27     -54.1259      1.00000
     28     -54.1210      1.00000
     29     -54.1203      1.00000
     30     -54.1202      1.00000
     31     -54.1189      1.00000
     32     -54.1183      1.00000
     33     -54.1179      1.00000
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     35     -54.1162      1.00000
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   1570       1.8925      1.00000
   1571       1.9052      1.00000
   1572       1.9088      1.00000
   1573       1.9202      1.00000
   1574       1.9226      1.00000
   1575       1.9328      1.00000
   1576       1.9346      1.00000
   1577       1.9605      1.00000
   1578       1.9656      1.00000
   1579       1.9756      1.00000
   1580       1.9943      1.00000
   1581       2.0073      1.00000
   1582       2.0114      1.00000
   1583       2.0136      1.00000
   1584       2.0203      1.00000
   1585       2.0845      1.00000
   1586       2.0901      1.00000
   1587       2.1079      1.00000
   1588       2.1112      1.00000
   1589       2.1329      1.00000
   1590       2.1374      1.00000
   1591       2.1490      1.00000
   1592       2.1509      1.00000
   1593       2.1654      1.00000
   1594       2.1726      1.00000
   1595       2.1771      1.00000
   1596       2.1855      1.00000
   1597       2.1869      1.00000
   1598       2.1909      1.00000
   1599       2.1927      1.00000
   1600       2.2015      1.00000
   1601       4.5084      0.00000
   1602       4.8646      0.00000
   1603       4.8711      0.00000
   1604       4.9241      0.00000
   1605       4.9292      0.00000
   1606       4.9379      0.00000
   1607       4.9753      0.00000
   1608       4.9803      0.00000
   1609       5.2895      0.00000
   1610       5.2926      0.00000
   1611       5.3349      0.00000
   1612       5.5846      0.00000
   1613       5.5978      0.00000
   1614       5.6167      0.00000
   1615       5.6288      0.00000
   1616       5.7581      0.00000
   1617       5.8064      0.00000
   1618       5.8399      0.00000
   1619       5.8655      0.00000
   1620       5.8798      0.00000
   1621       5.8928      0.00000
   1622       5.9040      0.00000
   1623       5.9316      0.00000
   1624       5.9688      0.00000
   1625       6.0037      0.00000
   1626       6.0330      0.00000
   1627       6.0542      0.00000
   1628       6.0748      0.00000
   1629       6.1563      0.00000
   1630       6.2810      0.00000
   1631       6.3054      0.00000
   1632       6.3270      0.00000
   1633       6.3511      0.00000
   1634       6.3653      0.00000
   1635       6.3743      0.00000
   1636       6.3835      0.00000
   1637       6.4111      0.00000
   1638       6.4323      0.00000
   1639       6.4336      0.00000
   1640       6.4651      0.00000
   1641       6.5480      0.00000
   1642       6.5556      0.00000
   1643       6.6076      0.00000
   1644       6.6562      0.00000
   1645       6.6667      0.00000
   1646       6.6745      0.00000
   1647       6.6799      0.00000
   1648       6.6869      0.00000
   1649       6.6907      0.00000
   1650       6.7167      0.00000
   1651       6.7237      0.00000
   1652       6.7427      0.00000
   1653       6.8121      0.00000
   1654       6.8199      0.00000
   1655       6.8355      0.00000
   1656       6.8384      0.00000
   1657       6.8555      0.00000
   1658       6.8588      0.00000
   1659       6.8746      0.00000
   1660       6.8875      0.00000
   1661       6.9012      0.00000
   1662       6.9038      0.00000
   1663       6.9194      0.00000
   1664       6.9253      0.00000
   1665       6.9318      0.00000
   1666       6.9437      0.00000
   1667       6.9462      0.00000
   1668       6.9553      0.00000
   1669       6.9625      0.00000
   1670       6.9706      0.00000
   1671       6.9850      0.00000
   1672       6.9875      0.00000
   1673       7.0042      0.00000
   1674       7.0078      0.00000
   1675       7.0225      0.00000
   1676       7.0516      0.00000
   1677       7.0877      0.00000
   1678       7.1111      0.00000
   1679       7.1226      0.00000
   1680       7.1332      0.00000
   1681       7.1391      0.00000
   1682       7.1494      0.00000
   1683       7.1540      0.00000
   1684       7.1634      0.00000
   1685       7.1665      0.00000
   1686       7.1790      0.00000
   1687       7.1839      0.00000
   1688       7.1880      0.00000
   1689       7.2001      0.00000
   1690       7.2049      0.00000
   1691       7.2083      0.00000
   1692       7.2151      0.00000
   1693       7.2225      0.00000
   1694       7.2251      0.00000
   1695       7.2314      0.00000
   1696       7.2374      0.00000
   1697       7.2381      0.00000
   1698       7.2505      0.00000
   1699       7.2550      0.00000
   1700       7.2586      0.00000
   1701       7.2642      0.00000
   1702       7.2711      0.00000
   1703       7.2795      0.00000
   1704       7.2859      0.00000
   1705       7.2900      0.00000
   1706       7.2975      0.00000
   1707       7.4184      0.00000
   1708       7.4250      0.00000
   1709       7.4529      0.00000
   1710       7.4581      0.00000
   1711       7.4655      0.00000
   1712       7.4867      0.00000
   1713       7.4891      0.00000
   1714       7.5045      0.00000
   1715       7.5072      0.00000
   1716       7.5195      0.00000
   1717       7.5197      0.00000
   1718       7.5258      0.00000
   1719       7.5303      0.00000
   1720       7.5342      0.00000
   1721       7.5422      0.00000
   1722       7.5453      0.00000
   1723       7.5621      0.00000
   1724       7.5834      0.00000
   1725       7.5840      0.00000
   1726       7.5922      0.00000
   1727       7.5934      0.00000
   1728       7.6029      0.00000
   1729       7.6115      0.00000
   1730       7.6222      0.00000
   1731       7.6276      0.00000
   1732       7.6310      0.00000
   1733       7.6386      0.00000
   1734       7.6496      0.00000
   1735       7.6658      0.00000
   1736       7.6668      0.00000
   1737       7.6708      0.00000
   1738       7.6822      0.00000
   1739       7.6895      0.00000
   1740       7.6911      0.00000
   1741       7.7118      0.00000
   1742       7.7154      0.00000
   1743       7.7190      0.00000
   1744       7.7200      0.00000
   1745       7.7305      0.00000
   1746       7.7369      0.00000
   1747       7.7539      0.00000
   1748       7.7664      0.00000
   1749       7.7739      0.00000
   1750       7.7765      0.00000
   1751       7.7944      0.00000
   1752       7.8045      0.00000
   1753       7.8158      0.00000
   1754       7.8814      0.00000
   1755       7.9151      0.00000
   1756       7.9253      0.00000
   1757       7.9435      0.00000
   1758       7.9598      0.00000
   1759       7.9772      0.00000
   1760       7.9789      0.00000
   1761       8.0053      0.00000
   1762       8.0067      0.00000
   1763       8.0228      0.00000
   1764       8.0244      0.00000
   1765       8.0402      0.00000
   1766       8.0434      0.00000
   1767       8.0559      0.00000
   1768       8.0564      0.00000
   1769       8.0754      0.00000
   1770       8.0965      0.00000
   1771       8.0995      0.00000
   1772       8.1032      0.00000
   1773       8.1145      0.00000
   1774       8.1205      0.00000
   1775       8.1274      0.00000
   1776       8.1319      0.00000
   1777       8.1345      0.00000
   1778       8.1393      0.00000
   1779       8.1480      0.00000
   1780       8.1603      0.00000
   1781       8.1634      0.00000
   1782       8.1674      0.00000
   1783       8.1750      0.00000
   1784       8.1825      0.00000
   1785       8.1885      0.00000
   1786       8.1934      0.00000
   1787       8.2070      0.00000
   1788       8.2146      0.00000
   1789       8.2204      0.00000
   1790       8.2321      0.00000
   1791       8.2366      0.00000
   1792       8.2405      0.00000
   1793       8.2465      0.00000
   1794       8.2595      0.00000
   1795       8.2623      0.00000
   1796       8.2726      0.00000
   1797       8.2843      0.00000
   1798       8.2854      0.00000
   1799       8.2899      0.00000
   1800       8.3025      0.00000
   1801       8.3045      0.00000
   1802       8.3167      0.00000
   1803       8.3234      0.00000
   1804       8.3264      0.00000
   1805       8.3456      0.00000
   1806       8.3494      0.00000
   1807       8.3588      0.00000
   1808       8.3638      0.00000
   1809       8.3714      0.00000
   1810       8.3774      0.00000
   1811       8.3786      0.00000
   1812       8.3954      0.00000
   1813       8.3964      0.00000
   1814       8.4043      0.00000
   1815       8.4199      0.00000
   1816       8.4322      0.00000
   1817       8.4529      0.00000
   1818       8.4584      0.00000
   1819       8.4666      0.00000
   1820       8.4758      0.00000
   1821       8.4899      0.00000
   1822       8.5007      0.00000
   1823       8.5094      0.00000
   1824       8.5194      0.00000
   1825       8.5449      0.00000
   1826       8.5544      0.00000
   1827       8.5654      0.00000
   1828       8.5745      0.00000
   1829       8.5861      0.00000
   1830       8.5914      0.00000
   1831       8.5987      0.00000
   1832       8.6080      0.00000
   1833       8.6298      0.00000
   1834       8.6401      0.00000
   1835       8.6533      0.00000
   1836       8.6590      0.00000
   1837       8.6675      0.00000
   1838       8.6740      0.00000
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   1845       8.7271      0.00000
   1846       8.7391      0.00000
   1847       8.7409      0.00000
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   1849       8.7637      0.00000
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   1889       9.2067      0.00000
   1890       9.2285      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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      2     -55.0386      1.00000
      3     -54.1943      1.00000
      4     -54.1935      1.00000
      5     -54.1919      1.00000
      6     -54.1913      1.00000
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     10     -54.1570      1.00000
     11     -54.1569      1.00000
     12     -54.1558      1.00000
     13     -54.1528      1.00000
     14     -54.1524      1.00000
     15     -54.1505      1.00000
     16     -54.1468      1.00000
     17     -54.1356      1.00000
     18     -54.1346      1.00000
     19     -54.1314      1.00000
     20     -54.1314      1.00000
     21     -54.1301      1.00000
     22     -54.1298      1.00000
     23     -54.1295      1.00000
     24     -54.1293      1.00000
     25     -54.1291      1.00000
     26     -54.1270      1.00000
     27     -54.1259      1.00000
     28     -54.1210      1.00000
     29     -54.1203      1.00000
     30     -54.1202      1.00000
     31     -54.1189      1.00000
     32     -54.1183      1.00000
     33     -54.1179      1.00000
     34     -54.1167      1.00000
     35     -54.1162      1.00000
     36     -54.1156      1.00000
     37     -54.1134      1.00000
     38     -54.1120      1.00000
     39     -54.1117      1.00000
     40     -54.1108      1.00000
     41     -54.1091      1.00000
     42     -54.1074      1.00000
     43     -54.1074      1.00000
     44     -54.1040      1.00000
     45     -54.1027      1.00000
     46     -54.1013      1.00000
     47     -54.1012      1.00000
     48     -54.1000      1.00000
     49     -54.0968      1.00000
     50     -54.0941      1.00000
     51     -54.0940      1.00000
     52     -54.0934      1.00000
     53     -54.0934      1.00000
     54     -54.0934      1.00000
     55     -54.0923      1.00000
     56     -54.0920      1.00000
     57     -54.0914      1.00000
     58     -54.0907      1.00000
     59     -54.0889      1.00000
     60     -54.0877      1.00000
     61     -54.0876      1.00000
     62     -54.0873      1.00000
     63     -54.0863      1.00000
     64     -54.0857      1.00000
     65     -54.0857      1.00000
     66     -54.0849      1.00000
     67     -54.0821      1.00000
     68     -54.0819      1.00000
     69     -54.0817      1.00000
     70     -54.0814      1.00000
     71     -54.0813      1.00000
     72     -54.0809      1.00000
     73     -54.0806      1.00000
     74     -54.0784      1.00000
     75     -54.0775      1.00000
     76     -54.0771      1.00000
     77     -54.0768      1.00000
     78     -54.0765      1.00000
     79     -54.0756      1.00000
     80     -54.0753      1.00000
     81     -54.0741      1.00000
     82     -54.0729      1.00000
     83     -54.0728      1.00000
     84     -54.0727      1.00000
     85     -54.0721      1.00000
     86     -54.0716      1.00000
     87     -54.0713      1.00000
     88     -54.0713      1.00000
     89     -54.0706      1.00000
     90     -54.0700      1.00000
     91     -54.0695      1.00000
     92     -54.0690      1.00000
     93     -54.0680      1.00000
     94     -54.0676      1.00000
     95     -54.0643      1.00000
     96     -54.0606      1.00000
     97     -54.0601      1.00000
     98     -54.0592      1.00000
     99     -54.0590      1.00000
    100     -54.0585      1.00000
    101     -54.0578      1.00000
    102     -54.0577      1.00000
    103     -54.0577      1.00000
    104     -54.0575      1.00000
    105     -54.0547      1.00000
    106     -54.0533      1.00000
    107     -54.0529      1.00000
    108     -54.0527      1.00000
    109     -54.0521      1.00000
    110     -54.0505      1.00000
    111     -54.0499      1.00000
    112     -54.0490      1.00000
    113     -54.0479      1.00000
    114     -54.0475      1.00000
    115     -54.0472      1.00000
    116     -54.0471      1.00000
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    118     -54.0469      1.00000
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    120     -54.0462      1.00000
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    123     -54.0449      1.00000
    124     -54.0448      1.00000
    125     -54.0445      1.00000
    126     -54.0444      1.00000
    127     -54.0441      1.00000
    128     -54.0438      1.00000
    129     -54.0422      1.00000
    130     -54.0397      1.00000
    131     -54.0391      1.00000
    132     -54.0374      1.00000
    133     -54.0359      1.00000
    134     -54.0351      1.00000
    135     -54.0338      1.00000
    136     -54.0319      1.00000
    137     -54.0318      1.00000
    138     -54.0303      1.00000
    139     -54.0302      1.00000
    140     -54.0298      1.00000
    141     -54.0292      1.00000
    142     -54.0288      1.00000
    143     -54.0258      1.00000
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    148     -54.0215      1.00000
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    150     -54.0208      1.00000
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    152     -54.0197      1.00000
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    154     -54.0163      1.00000
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    156     -54.0139      1.00000
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    158     -54.0093      1.00000
    159     -54.0075      1.00000
    160     -54.0067      1.00000
    161     -54.0057      1.00000
    162     -54.0038      1.00000
    163     -54.0006      1.00000
    164     -54.0005      1.00000
    165     -53.9988      1.00000
    166     -53.9974      1.00000
    167     -53.9968      1.00000
    168     -53.9963      1.00000
    169     -53.9916      1.00000
    170     -53.9909      1.00000
    171     -53.9867      1.00000
    172     -53.9855      1.00000
    173     -53.9854      1.00000
    174     -53.9848      1.00000
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    176     -53.9843      1.00000
    177     -53.9829      1.00000
    178     -53.9827      1.00000
    179     -53.9816      1.00000
    180     -53.9798      1.00000
    181     -53.9793      1.00000
    182     -53.9786      1.00000
    183     -53.9661      1.00000
    184     -53.9659      1.00000
    185     -53.9654      1.00000
    186     -53.9631      1.00000
    187     -53.9628      1.00000
    188     -53.9624      1.00000
    189     -53.9568      1.00000
    190     -53.9565      1.00000
    191     -53.9226      1.00000
    192     -53.9224      1.00000
    193     -53.8359      1.00000
    194     -53.8356      1.00000
    195     -38.6811      1.00000
    196     -38.6789      1.00000
    197     -38.6763      1.00000
    198     -38.6741      1.00000
    199     -38.6383      1.00000
    200     -38.6356      1.00000
    201     -38.6300      1.00000
    202     -38.6298      1.00000
    203     -38.6274      1.00000
    204     -38.6262      1.00000
    205     -38.6244      1.00000
    206     -38.6208      1.00000
    207     -38.6129      1.00000
    208     -38.6108      1.00000
    209     -38.6029      1.00000
    210     -38.5982      1.00000
    211     -38.5962      1.00000
    212     -38.5915      1.00000
    213     -38.5618      1.00000
    214     -38.5591      1.00000
    215     -38.5535      1.00000
    216     -38.5499      1.00000
    217     -38.5276      1.00000
    218     -38.5228      1.00000
    219     -37.2505      1.00000
    220     -37.2442      1.00000
    221     -37.1997      1.00000
    222     -37.1966      1.00000
    223     -37.1931      1.00000
    224     -37.1912      1.00000
    225     -37.1503      1.00000
    226     -37.1492      1.00000
    227     -37.0919      1.00000
    228     -37.0908      1.00000
    229     -37.0736      1.00000
    230     -37.0721      1.00000
    231     -37.0686      1.00000
    232     -37.0656      1.00000
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    235     -37.0291      1.00000
    236     -37.0277      1.00000
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    238     -37.0243      1.00000
    239     -37.0206      1.00000
    240     -37.0178      1.00000
    241     -37.0107      1.00000
    242     -37.0096      1.00000
    243     -36.9903      1.00000
    244     -36.9893      1.00000
    245     -36.9005      1.00000
    246     -36.8984      1.00000
    247     -36.8647      1.00000
    248     -36.8612      1.00000
    249     -36.8510      1.00000
    250     -36.8502      1.00000
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    255     -36.8223      1.00000
    256     -36.8220      1.00000
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   1402       0.7334      1.00000
   1403       0.7394      1.00000
   1404       0.7437      1.00000
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   1407       0.7717      1.00000
   1408       0.7831      1.00000
   1409       0.7973      1.00000
   1410       0.7977      1.00000
   1411       0.8154      1.00000
   1412       0.8282      1.00000
   1413       0.8317      1.00000
   1414       0.8444      1.00000
   1415       0.8593      1.00000
   1416       0.8635      1.00000
   1417       0.8761      1.00000
   1418       0.8853      1.00000
   1419       0.8883      1.00000
   1420       0.8896      1.00000
   1421       0.8981      1.00000
   1422       0.9047      1.00000
   1423       0.9152      1.00000
   1424       0.9189      1.00000
   1425       0.9312      1.00000
   1426       0.9335      1.00000
   1427       0.9346      1.00000
   1428       0.9419      1.00000
   1429       0.9521      1.00000
   1430       0.9603      1.00000
   1431       0.9648      1.00000
   1432       0.9728      1.00000
   1433       0.9753      1.00000
   1434       0.9857      1.00000
   1435       1.0002      1.00000
   1436       1.0118      1.00000
   1437       1.0167      1.00000
   1438       1.0203      1.00000
   1439       1.0377      1.00000
   1440       1.0427      1.00000
   1441       1.0492      1.00000
   1442       1.0519      1.00000
   1443       1.0678      1.00000
   1444       1.0749      1.00000
   1445       1.0860      1.00000
   1446       1.1001      1.00000
   1447       1.1054      1.00000
   1448       1.1168      1.00000
   1449       1.1177      1.00000
   1450       1.1314      1.00000
   1451       1.1317      1.00000
   1452       1.1516      1.00000
   1453       1.1670      1.00000
   1454       1.1833      1.00000
   1455       1.1895      1.00000
   1456       1.1985      1.00000
   1457       1.2051      1.00000
   1458       1.2181      1.00000
   1459       1.2275      1.00000
   1460       1.2393      1.00000
   1461       1.2434      1.00000
   1462       1.2455      1.00000
   1463       1.2535      1.00000
   1464       1.2699      1.00000
   1465       1.2750      1.00000
   1466       1.2788      1.00000
   1467       1.2848      1.00000
   1468       1.2850      1.00000
   1469       1.2967      1.00000
   1470       1.3060      1.00000
   1471       1.3075      1.00000
   1472       1.3113      1.00000
   1473       1.3149      1.00000
   1474       1.3237      1.00000
   1475       1.3260      1.00000
   1476       1.3421      1.00000
   1477       1.3428      1.00000
   1478       1.3500      1.00000
   1479       1.3507      1.00000
   1480       1.3561      1.00000
   1481       1.3677      1.00000
   1482       1.3702      1.00000
   1483       1.3736      1.00000
   1484       1.3757      1.00000
   1485       1.3859      1.00000
   1486       1.3899      1.00000
   1487       1.3985      1.00000
   1488       1.3994      1.00000
   1489       1.4042      1.00000
   1490       1.4063      1.00000
   1491       1.4066      1.00000
   1492       1.4151      1.00000
   1493       1.4162      1.00000
   1494       1.4216      1.00000
   1495       1.4244      1.00000
   1496       1.4356      1.00000
   1497       1.4380      1.00000
   1498       1.4414      1.00000
   1499       1.4462      1.00000
   1500       1.4470      1.00000
   1501       1.4575      1.00000
   1502       1.4585      1.00000
   1503       1.4634      1.00000
   1504       1.4726      1.00000
   1505       1.4743      1.00000
   1506       1.4748      1.00000
   1507       1.4787      1.00000
   1508       1.4888      1.00000
   1509       1.4901      1.00000
   1510       1.4938      1.00000
   1511       1.4940      1.00000
   1512       1.4990      1.00000
   1513       1.5048      1.00000
   1514       1.5073      1.00000
   1515       1.5141      1.00000
   1516       1.5178      1.00000
   1517       1.5189      1.00000
   1518       1.5239      1.00000
   1519       1.5280      1.00000
   1520       1.5292      1.00000
   1521       1.5376      1.00000
   1522       1.5392      1.00000
   1523       1.5395      1.00000
   1524       1.5478      1.00000
   1525       1.5522      1.00000
   1526       1.5575      1.00000
   1527       1.5671      1.00000
   1528       1.5691      1.00000
   1529       1.5720      1.00000
   1530       1.5765      1.00000
   1531       1.5778      1.00000
   1532       1.5819      1.00000
   1533       1.5895      1.00000
   1534       1.5899      1.00000
   1535       1.5944      1.00000
   1536       1.6050      1.00000
   1537       1.6130      1.00000
   1538       1.6136      1.00000
   1539       1.6186      1.00000
   1540       1.6194      1.00000
   1541       1.6306      1.00000
   1542       1.6369      1.00000
   1543       1.6409      1.00000
   1544       1.6487      1.00000
   1545       1.6493      1.00000
   1546       1.6527      1.00000
   1547       1.6664      1.00000
   1548       1.6670      1.00000
   1549       1.6839      1.00000
   1550       1.6863      1.00000
   1551       1.6918      1.00000
   1552       1.6955      1.00000
   1553       1.7374      1.00000
   1554       1.7441      1.00000
   1555       1.7498      1.00000
   1556       1.7589      1.00000
   1557       1.7783      1.00000
   1558       1.7851      1.00000
   1559       1.7870      1.00000
   1560       1.7961      1.00000
   1561       1.8152      1.00000
   1562       1.8245      1.00000
   1563       1.8360      1.00000
   1564       1.8490      1.00000
   1565       1.8509      1.00000
   1566       1.8636      1.00000
   1567       1.8668      1.00000
   1568       1.8823      1.00000
   1569       1.8973      1.00000
   1570       1.8978      1.00000
   1571       1.9049      1.00000
   1572       1.9058      1.00000
   1573       1.9188      1.00000
   1574       1.9236      1.00000
   1575       1.9258      1.00000
   1576       1.9287      1.00000
   1577       1.9687      1.00000
   1578       1.9692      1.00000
   1579       1.9792      1.00000
   1580       1.9860      1.00000
   1581       2.0080      1.00000
   1582       2.0113      1.00000
   1583       2.0127      1.00000
   1584       2.0253      1.00000
   1585       2.0844      1.00000
   1586       2.0971      1.00000
   1587       2.1009      1.00000
   1588       2.1102      1.00000
   1589       2.1192      1.00000
   1590       2.1386      1.00000
   1591       2.1494      1.00000
   1592       2.1616      1.00000
   1593       2.1683      1.00000
   1594       2.1730      1.00000
   1595       2.1815      1.00000
   1596       2.1852      1.00000
   1597       2.1870      1.00000
   1598       2.1892      1.00000
   1599       2.1900      1.00000
   1600       2.1980      1.00000
   1601       4.5083      0.00000
   1602       4.8645      0.00000
   1603       4.8716      0.00000
   1604       4.9218      0.00000
   1605       4.9340      0.00000
   1606       4.9368      0.00000
   1607       4.9753      0.00000
   1608       4.9806      0.00000
   1609       5.2825      0.00000
   1610       5.2997      0.00000
   1611       5.3295      0.00000
   1612       5.5843      0.00000
   1613       5.5987      0.00000
   1614       5.6173      0.00000
   1615       5.6217      0.00000
   1616       5.7808      0.00000
   1617       5.8108      0.00000
   1618       5.8208      0.00000
   1619       5.8704      0.00000
   1620       5.8759      0.00000
   1621       5.8882      0.00000
   1622       5.9278      0.00000
   1623       5.9337      0.00000
   1624       5.9518      0.00000
   1625       6.0125      0.00000
   1626       6.0195      0.00000
   1627       6.0407      0.00000
   1628       6.0858      0.00000
   1629       6.1568      0.00000
   1630       6.2823      0.00000
   1631       6.3016      0.00000
   1632       6.3185      0.00000
   1633       6.3519      0.00000
   1634       6.3596      0.00000
   1635       6.3728      0.00000
   1636       6.4032      0.00000
   1637       6.4109      0.00000
   1638       6.4366      0.00000
   1639       6.4605      0.00000
   1640       6.4717      0.00000
   1641       6.5285      0.00000
   1642       6.5638      0.00000
   1643       6.5808      0.00000
   1644       6.6537      0.00000
   1645       6.6643      0.00000
   1646       6.6686      0.00000
   1647       6.6791      0.00000
   1648       6.6801      0.00000
   1649       6.7028      0.00000
   1650       6.7098      0.00000
   1651       6.7155      0.00000
   1652       6.7337      0.00000
   1653       6.8103      0.00000
   1654       6.8268      0.00000
   1655       6.8323      0.00000
   1656       6.8523      0.00000
   1657       6.8543      0.00000
   1658       6.8667      0.00000
   1659       6.8824      0.00000
   1660       6.8903      0.00000
   1661       6.8982      0.00000
   1662       6.9039      0.00000
   1663       6.9089      0.00000
   1664       6.9362      0.00000
   1665       6.9416      0.00000
   1666       6.9433      0.00000
   1667       6.9481      0.00000
   1668       6.9582      0.00000
   1669       6.9629      0.00000
   1670       6.9759      0.00000
   1671       6.9834      0.00000
   1672       6.9918      0.00000
   1673       6.9943      0.00000
   1674       7.0013      0.00000
   1675       7.0233      0.00000
   1676       7.0507      0.00000
   1677       7.0925      0.00000
   1678       7.1045      0.00000
   1679       7.1179      0.00000
   1680       7.1305      0.00000
   1681       7.1408      0.00000
   1682       7.1465      0.00000
   1683       7.1558      0.00000
   1684       7.1578      0.00000
   1685       7.1687      0.00000
   1686       7.1761      0.00000
   1687       7.1817      0.00000
   1688       7.1833      0.00000
   1689       7.1887      0.00000
   1690       7.2049      0.00000
   1691       7.2091      0.00000
   1692       7.2202      0.00000
   1693       7.2242      0.00000
   1694       7.2314      0.00000
   1695       7.2342      0.00000
   1696       7.2431      0.00000
   1697       7.2459      0.00000
   1698       7.2529      0.00000
   1699       7.2545      0.00000
   1700       7.2649      0.00000
   1701       7.2710      0.00000
   1702       7.2714      0.00000
   1703       7.2767      0.00000
   1704       7.2814      0.00000
   1705       7.2847      0.00000
   1706       7.2964      0.00000
   1707       7.4318      0.00000
   1708       7.4380      0.00000
   1709       7.4409      0.00000
   1710       7.4555      0.00000
   1711       7.4815      0.00000
   1712       7.4819      0.00000
   1713       7.4871      0.00000
   1714       7.4939      0.00000
   1715       7.5041      0.00000
   1716       7.5145      0.00000
   1717       7.5182      0.00000
   1718       7.5210      0.00000
   1719       7.5289      0.00000
   1720       7.5385      0.00000
   1721       7.5441      0.00000
   1722       7.5446      0.00000
   1723       7.5563      0.00000
   1724       7.5766      0.00000
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   1726       7.5903      0.00000
   1727       7.5924      0.00000
   1728       7.6108      0.00000
   1729       7.6119      0.00000
   1730       7.6235      0.00000
   1731       7.6342      0.00000
   1732       7.6358      0.00000
   1733       7.6486      0.00000
   1734       7.6511      0.00000
   1735       7.6554      0.00000
   1736       7.6679      0.00000
   1737       7.6720      0.00000
   1738       7.6733      0.00000
   1739       7.6815      0.00000
   1740       7.6864      0.00000
   1741       7.6965      0.00000
   1742       7.7169      0.00000
   1743       7.7210      0.00000
   1744       7.7267      0.00000
   1745       7.7384      0.00000
   1746       7.7396      0.00000
   1747       7.7521      0.00000
   1748       7.7535      0.00000
   1749       7.7656      0.00000
   1750       7.7888      0.00000
   1751       7.8071      0.00000
   1752       7.8101      0.00000
   1753       7.8194      0.00000
   1754       7.8720      0.00000
   1755       7.9183      0.00000
   1756       7.9261      0.00000
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   1759       7.9807      0.00000
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   1761       8.0046      0.00000
   1762       8.0102      0.00000
   1763       8.0186      0.00000
   1764       8.0288      0.00000
   1765       8.0343      0.00000
   1766       8.0498      0.00000
   1767       8.0522      0.00000
   1768       8.0684      0.00000
   1769       8.0745      0.00000
   1770       8.0775      0.00000
   1771       8.0882      0.00000
   1772       8.0973      0.00000
   1773       8.1066      0.00000
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   1779       8.1500      0.00000
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   1793       8.2501      0.00000
   1794       8.2590      0.00000
   1795       8.2647      0.00000
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   1797       8.2811      0.00000
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   1799       8.2966      0.00000
   1800       8.3011      0.00000
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   1817       8.4500      0.00000
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   1819       8.4681      0.00000
   1820       8.4760      0.00000
   1821       8.4790      0.00000
   1822       8.4947      0.00000
   1823       8.5060      0.00000
   1824       8.5245      0.00000
   1825       8.5435      0.00000
   1826       8.5493      0.00000
   1827       8.5625      0.00000
   1828       8.5749      0.00000
   1829       8.5871      0.00000
   1830       8.5964      0.00000
   1831       8.6057      0.00000
   1832       8.6101      0.00000
   1833       8.6201      0.00000
   1834       8.6343      0.00000
   1835       8.6445      0.00000
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   1837       8.6612      0.00000
   1838       8.6695      0.00000
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   1840       8.6829      0.00000
   1841       8.6932      0.00000
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   1843       8.7044      0.00000
   1844       8.7140      0.00000
   1845       8.7199      0.00000
   1846       8.7332      0.00000
   1847       8.7430      0.00000
   1848       8.7553      0.00000
   1849       8.7712      0.00000
   1850       8.7803      0.00000
   1851       8.7922      0.00000
   1852       8.8087      0.00000
   1853       8.8195      0.00000
   1854       8.8249      0.00000
   1855       8.8318      0.00000
   1856       8.8419      0.00000
   1857       8.8570      0.00000
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   1859       8.8757      0.00000
   1860       8.8871      0.00000
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   1879       9.0788      0.00000
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   1882       9.1093      0.00000
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   1885       9.1361      0.00000
   1886       9.1577      0.00000
   1887       9.1618      0.00000
   1888       9.1873      0.00000
   1889       9.2123      0.00000
   1890       9.2204      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -55.0412      1.00000
      2     -55.0386      1.00000
      3     -54.1943      1.00000
      4     -54.1935      1.00000
      5     -54.1919      1.00000
      6     -54.1913      1.00000
      7     -54.1779      1.00000
      8     -54.1771      1.00000
      9     -54.1577      1.00000
     10     -54.1570      1.00000
     11     -54.1569      1.00000
     12     -54.1558      1.00000
     13     -54.1528      1.00000
     14     -54.1524      1.00000
     15     -54.1505      1.00000
     16     -54.1468      1.00000
     17     -54.1356      1.00000
     18     -54.1346      1.00000
     19     -54.1314      1.00000
     20     -54.1314      1.00000
     21     -54.1301      1.00000
     22     -54.1298      1.00000
     23     -54.1295      1.00000
     24     -54.1293      1.00000
     25     -54.1291      1.00000
     26     -54.1270      1.00000
     27     -54.1259      1.00000
     28     -54.1210      1.00000
     29     -54.1203      1.00000
     30     -54.1202      1.00000
     31     -54.1189      1.00000
     32     -54.1183      1.00000
     33     -54.1179      1.00000
     34     -54.1167      1.00000
     35     -54.1162      1.00000
     36     -54.1156      1.00000
     37     -54.1134      1.00000
     38     -54.1120      1.00000
     39     -54.1117      1.00000
     40     -54.1108      1.00000
     41     -54.1091      1.00000
     42     -54.1074      1.00000
     43     -54.1074      1.00000
     44     -54.1040      1.00000
     45     -54.1027      1.00000
     46     -54.1013      1.00000
     47     -54.1012      1.00000
     48     -54.1000      1.00000
     49     -54.0968      1.00000
     50     -54.0941      1.00000
     51     -54.0940      1.00000
     52     -54.0934      1.00000
     53     -54.0934      1.00000
     54     -54.0934      1.00000
     55     -54.0923      1.00000
     56     -54.0920      1.00000
     57     -54.0914      1.00000
     58     -54.0907      1.00000
     59     -54.0889      1.00000
     60     -54.0877      1.00000
     61     -54.0876      1.00000
     62     -54.0873      1.00000
     63     -54.0863      1.00000
     64     -54.0857      1.00000
     65     -54.0857      1.00000
     66     -54.0849      1.00000
     67     -54.0821      1.00000
     68     -54.0819      1.00000
     69     -54.0817      1.00000
     70     -54.0814      1.00000
     71     -54.0813      1.00000
     72     -54.0809      1.00000
     73     -54.0806      1.00000
     74     -54.0784      1.00000
     75     -54.0775      1.00000
     76     -54.0771      1.00000
     77     -54.0768      1.00000
     78     -54.0765      1.00000
     79     -54.0756      1.00000
     80     -54.0753      1.00000
     81     -54.0741      1.00000
     82     -54.0729      1.00000
     83     -54.0728      1.00000
     84     -54.0727      1.00000
     85     -54.0721      1.00000
     86     -54.0716      1.00000
     87     -54.0713      1.00000
     88     -54.0713      1.00000
     89     -54.0706      1.00000
     90     -54.0700      1.00000
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   1818       8.4655      0.00000
   1819       8.4684      0.00000
   1820       8.4794      0.00000
   1821       8.4933      0.00000
   1822       8.5046      0.00000
   1823       8.5113      0.00000
   1824       8.5176      0.00000
   1825       8.5371      0.00000
   1826       8.5539      0.00000
   1827       8.5759      0.00000
   1828       8.5853      0.00000
   1829       8.5880      0.00000
   1830       8.6000      0.00000
   1831       8.6022      0.00000
   1832       8.6186      0.00000
   1833       8.6263      0.00000
   1834       8.6339      0.00000
   1835       8.6434      0.00000
   1836       8.6526      0.00000
   1837       8.6598      0.00000
   1838       8.6701      0.00000
   1839       8.6755      0.00000
   1840       8.6825      0.00000
   1841       8.6880      0.00000
   1842       8.6975      0.00000
   1843       8.7044      0.00000
   1844       8.7176      0.00000
   1845       8.7272      0.00000
   1846       8.7411      0.00000
   1847       8.7507      0.00000
   1848       8.7594      0.00000
   1849       8.7669      0.00000
   1850       8.7819      0.00000
   1851       8.7882      0.00000
   1852       8.8013      0.00000
   1853       8.8118      0.00000
   1854       8.8231      0.00000
   1855       8.8392      0.00000
   1856       8.8436      0.00000
   1857       8.8475      0.00000
   1858       8.8620      0.00000
   1859       8.8728      0.00000
   1860       8.8852      0.00000
   1861       8.8954      0.00000
   1862       8.9084      0.00000
   1863       8.9142      0.00000
   1864       8.9267      0.00000
   1865       8.9441      0.00000
   1866       8.9497      0.00000
   1867       8.9559      0.00000
   1868       8.9614      0.00000
   1869       8.9765      0.00000
   1870       8.9939      0.00000
   1871       9.0004      0.00000
   1872       9.0036      0.00000
   1873       9.0255      0.00000
   1874       9.0306      0.00000
   1875       9.0421      0.00000
   1876       9.0497      0.00000
   1877       9.0595      0.00000
   1878       9.0790      0.00000
   1879       9.0830      0.00000
   1880       9.1007      0.00000
   1881       9.1106      0.00000
   1882       9.1261      0.00000
   1883       9.1285      0.00000
   1884       9.1340      0.00000
   1885       9.1512      0.00000
   1886       9.1590      0.00000
   1887       9.1777      0.00000
   1888       9.1896      0.00000
   1889       9.2017      0.00000
   1890       9.2287      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9326      1.00000
      2     -54.9300      1.00000
      3     -49.7679      1.00000
      4     -49.7668      1.00000
      5     -49.7635      1.00000
      6     -49.7629      1.00000
      7     -49.7610      1.00000
      8     -49.7600      1.00000
      9     -49.7083      1.00000
     10     -49.7072      1.00000
     11     -49.7026      1.00000
     12     -49.7020      1.00000
     13     -49.6992      1.00000
     14     -49.6991      1.00000
     15     -49.6951      1.00000
     16     -49.6942      1.00000
     17     -49.6813      1.00000
     18     -49.6807      1.00000
     19     -49.6780      1.00000
     20     -49.6773      1.00000
     21     -49.6737      1.00000
     22     -49.6726      1.00000
     23     -49.6533      1.00000
     24     -49.6528      1.00000
     25     -49.6485      1.00000
     26     -49.6449      1.00000
     27     -49.6360      1.00000
     28     -49.6355      1.00000
     29     -49.6332      1.00000
     30     -49.6315      1.00000
     31     -49.6274      1.00000
     32     -49.6270      1.00000
     33     -49.6267      1.00000
     34     -49.6265      1.00000
     35     -49.6259      1.00000
     36     -49.6246      1.00000
     37     -49.6233      1.00000
     38     -49.6228      1.00000
     39     -49.6227      1.00000
     40     -49.6213      1.00000
     41     -49.6202      1.00000
     42     -49.6176      1.00000
     43     -49.6156      1.00000
     44     -49.6138      1.00000
     45     -49.6134      1.00000
     46     -49.6127      1.00000
     47     -49.6122      1.00000
     48     -49.6113      1.00000
     49     -49.6102      1.00000
     50     -49.6093      1.00000
     51     -49.6079      1.00000
     52     -49.6061      1.00000
     53     -49.6055      1.00000
     54     -49.6043      1.00000
     55     -49.6036      1.00000
     56     -49.6016      1.00000
     57     -49.6011      1.00000
     58     -49.6007      1.00000
     59     -49.5991      1.00000
     60     -49.5984      1.00000
     61     -49.5979      1.00000
     62     -49.5974      1.00000
     63     -49.5951      1.00000
     64     -49.5942      1.00000
     65     -49.5935      1.00000
     66     -49.5933      1.00000
     67     -49.5921      1.00000
     68     -49.5912      1.00000
     69     -49.5908      1.00000
     70     -49.5905      1.00000
     71     -49.5898      1.00000
     72     -49.5886      1.00000
     73     -49.5866      1.00000
     74     -49.5859      1.00000
     75     -49.5859      1.00000
     76     -49.5835      1.00000
     77     -49.5834      1.00000
     78     -49.5831      1.00000
     79     -49.5826      1.00000
     80     -49.5823      1.00000
     81     -49.5823      1.00000
     82     -49.5820      1.00000
     83     -49.5809      1.00000
     84     -49.5807      1.00000
     85     -49.5804      1.00000
     86     -49.5799      1.00000
     87     -49.5796      1.00000
     88     -49.5783      1.00000
     89     -49.5781      1.00000
     90     -49.5771      1.00000
     91     -49.5762      1.00000
     92     -49.5760      1.00000
     93     -49.5755      1.00000
     94     -49.5753      1.00000
     95     -49.5753      1.00000
     96     -49.5735      1.00000
     97     -49.5722      1.00000
     98     -49.5720      1.00000
     99     -49.5707      1.00000
    100     -49.5697      1.00000
    101     -49.5697      1.00000
    102     -49.5683      1.00000
    103     -49.5682      1.00000
    104     -49.5681      1.00000
    105     -49.5681      1.00000
    106     -49.5665      1.00000
    107     -49.5664      1.00000
    108     -49.5662      1.00000
    109     -49.5658      1.00000
    110     -49.5648      1.00000
    111     -49.5647      1.00000
    112     -49.5635      1.00000
    113     -49.5633      1.00000
    114     -49.5623      1.00000
    115     -49.5619      1.00000
    116     -49.5616      1.00000
    117     -49.5606      1.00000
    118     -49.5602      1.00000
    119     -49.5597      1.00000
    120     -49.5578      1.00000
    121     -49.5570      1.00000
    122     -49.5561      1.00000
    123     -49.5527      1.00000
    124     -49.5525      1.00000
    125     -49.5525      1.00000
    126     -49.5515      1.00000
    127     -49.5505      1.00000
    128     -49.5500      1.00000
    129     -49.5497      1.00000
    130     -49.5493      1.00000
    131     -49.5490      1.00000
    132     -49.5485      1.00000
    133     -49.5481      1.00000
    134     -49.5480      1.00000
    135     -49.5469      1.00000
    136     -49.5463      1.00000
    137     -49.5461      1.00000
    138     -49.5461      1.00000
    139     -49.5460      1.00000
    140     -49.5431      1.00000
    141     -49.5430      1.00000
    142     -49.5416      1.00000
    143     -49.5413      1.00000
    144     -49.5412      1.00000
    145     -49.5407      1.00000
    146     -49.5400      1.00000
    147     -49.5383      1.00000
    148     -49.5379      1.00000
    149     -49.5373      1.00000
    150     -49.5349      1.00000
    151     -49.5349      1.00000
    152     -49.5348      1.00000
    153     -49.5333      1.00000
    154     -49.5328      1.00000
    155     -49.5326      1.00000
    156     -49.5323      1.00000
    157     -49.5309      1.00000
    158     -49.5309      1.00000
    159     -49.5298      1.00000
    160     -49.5281      1.00000
    161     -49.5280      1.00000
    162     -49.5271      1.00000
    163     -49.5268      1.00000
    164     -49.5261      1.00000
    165     -49.5258      1.00000
    166     -49.5255      1.00000
    167     -49.5252      1.00000
    168     -49.5238      1.00000
    169     -49.5237      1.00000
    170     -49.5211      1.00000
    171     -49.5208      1.00000
    172     -49.5208      1.00000
    173     -49.5203      1.00000
    174     -49.5192      1.00000
    175     -49.5181      1.00000
    176     -49.5169      1.00000
    177     -49.5169      1.00000
    178     -49.5153      1.00000
    179     -49.5135      1.00000
    180     -49.5129      1.00000
    181     -49.5091      1.00000
    182     -49.5075      1.00000
    183     -49.4936      1.00000
    184     -49.4934      1.00000
    185     -49.4929      1.00000
    186     -49.4902      1.00000
    187     -49.4901      1.00000
    188     -49.4895      1.00000
    189     -49.4866      1.00000
    190     -49.4857      1.00000
    191     -49.4791      1.00000
    192     -49.4786      1.00000
    193     -49.4213      1.00000
    194     -49.4208      1.00000
    195     -38.6717      1.00000
    196     -38.6695      1.00000
    197     -38.6657      1.00000
    198     -38.6635      1.00000
    199     -38.6288      1.00000
    200     -38.6261      1.00000
    201     -38.6202      1.00000
    202     -38.6199      1.00000
    203     -38.6175      1.00000
    204     -38.6163      1.00000
    205     -38.6144      1.00000
    206     -38.6109      1.00000
    207     -38.6054      1.00000
    208     -38.6034      1.00000
    209     -38.5932      1.00000
    210     -38.5885      1.00000
    211     -38.5862      1.00000
    212     -38.5815      1.00000
    213     -38.5545      1.00000
    214     -38.5519      1.00000
    215     -38.5461      1.00000
    216     -38.5424      1.00000
    217     -38.5201      1.00000
    218     -38.5154      1.00000
    219     -37.2308      1.00000
    220     -37.2246      1.00000
    221     -37.1822      1.00000
    222     -37.1796      1.00000
    223     -37.1785      1.00000
    224     -37.1760      1.00000
    225     -37.1370      1.00000
    226     -37.1359      1.00000
    227     -37.0781      1.00000
    228     -37.0771      1.00000
    229     -37.0592      1.00000
    230     -37.0580      1.00000
    231     -37.0504      1.00000
    232     -37.0495      1.00000
    233     -37.0487      1.00000
    234     -37.0471      1.00000
    235     -37.0098      1.00000
    236     -37.0084      1.00000
    237     -37.0065      1.00000
    238     -37.0050      1.00000
    239     -37.0008      1.00000
    240     -36.9980      1.00000
    241     -36.9910      1.00000
    242     -36.9900      1.00000
    243     -36.9704      1.00000
    244     -36.9694      1.00000
    245     -36.8759      1.00000
    246     -36.8739      1.00000
    247     -36.8457      1.00000
    248     -36.8421      1.00000
    249     -36.8313      1.00000
    250     -36.8306      1.00000
    251     -36.8297      1.00000
    252     -36.8288      1.00000
    253     -36.8230      1.00000
    254     -36.8227      1.00000
    255     -36.8028      1.00000
    256     -36.8025      1.00000
    257     -36.7924      1.00000
    258     -36.7921      1.00000
    259     -36.7901      1.00000
    260     -36.7899      1.00000
    261     -36.7882      1.00000
    262     -36.7864      1.00000
    263     -36.7820      1.00000
    264     -36.7780      1.00000
    265     -36.7497      1.00000
    266     -36.7493      1.00000
    267     -36.7389      1.00000
    268     -36.7355      1.00000
    269     -36.7354      1.00000
    270     -36.7344      1.00000
    271     -36.7236      1.00000
    272     -36.7232      1.00000
    273     -36.7006      1.00000
    274     -36.6975      1.00000
    275     -31.3143      1.00000
    276     -31.3118      1.00000
    277     -31.3102      1.00000
    278     -31.3084      1.00000
    279     -31.2922      1.00000
    280     -31.2898      1.00000
    281     -18.5141      1.00000
    282     -18.5088      1.00000
    283     -18.4618      1.00000
    284     -18.4571      1.00000
    285     -18.4490      1.00000
    286     -18.4450      1.00000
    287     -18.4237      1.00000
    288     -18.4209      1.00000
    289     -18.4120      1.00000
    290     -18.4087      1.00000
    291     -18.3909      1.00000
    292     -18.3892      1.00000
    293     -18.3851      1.00000
    294     -18.3825      1.00000
    295     -18.3797      1.00000
    296     -18.3775      1.00000
    297     -18.3443      1.00000
    298     -18.3429      1.00000
    299     -18.3302      1.00000
    300     -18.3300      1.00000
    301     -18.3292      1.00000
    302     -18.3289      1.00000
    303     -18.3171      1.00000
    304     -18.3162      1.00000
    305     -18.3099      1.00000
    306     -18.3096      1.00000
    307     -18.3050      1.00000
    308     -18.3045      1.00000
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    311     -18.2889      1.00000
    312     -18.2869      1.00000
    313     -18.2850      1.00000
    314     -18.2837      1.00000
    315     -18.2807      1.00000
    316     -18.2769      1.00000
    317     -18.2692      1.00000
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    320     -18.2598      1.00000
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   1657       6.9691      0.00000
   1658       6.9925      0.00000
   1659       7.0292      0.00000
   1660       7.0423      0.00000
   1661       7.0462      0.00000
   1662       7.0521      0.00000
   1663       7.0580      0.00000
   1664       7.0585      0.00000
   1665       7.0742      0.00000
   1666       7.0757      0.00000
   1667       7.0796      0.00000
   1668       7.1010      0.00000
   1669       7.1069      0.00000
   1670       7.1142      0.00000
   1671       7.1195      0.00000
   1672       7.1261      0.00000
   1673       7.1296      0.00000
   1674       7.1486      0.00000
   1675       7.2318      0.00000
   1676       7.2454      0.00000
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   1678       7.2601      0.00000
   1679       7.2698      0.00000
   1680       7.2764      0.00000
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   1682       7.2882      0.00000
   1683       7.2903      0.00000
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   1689       7.3236      0.00000
   1690       7.3315      0.00000
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   1699       7.3910      0.00000
   1700       7.4048      0.00000
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   1704       7.4285      0.00000
   1705       7.4293      0.00000
   1706       7.4354      0.00000
   1707       7.6096      0.00000
   1708       7.6147      0.00000
   1709       7.6194      0.00000
   1710       7.6373      0.00000
   1711       7.6404      0.00000
   1712       7.6615      0.00000
   1713       7.6669      0.00000
   1714       7.6755      0.00000
   1715       7.6849      0.00000
   1716       7.6857      0.00000
   1717       7.6980      0.00000
   1718       7.6995      0.00000
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   1722       7.7518      0.00000
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   1726       7.7698      0.00000
   1727       7.7835      0.00000
   1728       7.7861      0.00000
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   1732       7.8026      0.00000
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   1740       7.8562      0.00000
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   1753       8.0021      0.00000
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   1497       4.1783      0.00000
   1498       4.1790      0.00000
   1499       4.1812      0.00000
   1500       4.1862      0.00000
   1501       4.1911      0.00000
   1502       4.1956      0.00000
   1503       4.1969      0.00000
   1504       4.2008      0.00000
   1505       4.2039      0.00000
   1506       4.2091      0.00000
   1507       4.2110      0.00000
   1508       4.2156      0.00000
   1509       4.2272      0.00000
   1510       4.2274      0.00000
   1511       4.2340      0.00000
   1512       4.2370      0.00000
   1513       4.2419      0.00000
   1514       4.2442      0.00000
   1515       4.2490      0.00000
   1516       4.2522      0.00000
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   1521       4.2767      0.00000
   1522       4.2773      0.00000
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   1570       4.6537      0.00000
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   1573       4.6766      0.00000
   1574       4.6894      0.00000
   1575       4.6923      0.00000
   1576       4.6986      0.00000
   1577       4.7147      0.00000
   1578       4.7253      0.00000
   1579       4.7292      0.00000
   1580       4.7317      0.00000
   1581       4.7491      0.00000
   1582       4.7609      0.00000
   1583       4.7615      0.00000
   1584       4.7697      0.00000
   1585       4.8067      0.00000
   1586       4.8438      0.00000
   1587       4.8559      0.00000
   1588       4.8619      0.00000
   1589       4.8750      0.00000
   1590       4.8927      0.00000
   1591       4.8976      0.00000
   1592       4.9019      0.00000
   1593       4.9280      0.00000
   1594       4.9387      0.00000
   1595       4.9438      0.00000
   1596       4.9461      0.00000
   1597       4.9474      0.00000
   1598       4.9594      0.00000
   1599       4.9611      0.00000
   1600       4.9662      0.00000
   1601       4.9841      0.00000
   1602       5.2071      0.00000
   1603       5.2236      0.00000
   1604       5.2443      0.00000
   1605       5.2499      0.00000
   1606       5.2888      0.00000
   1607       5.2998      0.00000
   1608       5.3125      0.00000
   1609       5.5962      0.00000
   1610       5.6016      0.00000
   1611       5.6536      0.00000
   1612       5.8594      0.00000
   1613       5.8686      0.00000
   1614       5.8880      0.00000
   1615       5.8986      0.00000
   1616       5.9802      0.00000
   1617       6.0393      0.00000
   1618       6.0667      0.00000
   1619       6.1171      0.00000
   1620       6.1252      0.00000
   1621       6.1329      0.00000
   1622       6.1407      0.00000
   1623       6.1880      0.00000
   1624       6.2279      0.00000
   1625       6.2611      0.00000
   1626       6.3272      0.00000
   1627       6.3282      0.00000
   1628       6.3457      0.00000
   1629       6.3794      0.00000
   1630       6.5278      0.00000
   1631       6.5485      0.00000
   1632       6.5783      0.00000
   1633       6.5807      0.00000
   1634       6.5893      0.00000
   1635       6.5940      0.00000
   1636       6.6030      0.00000
   1637       6.6287      0.00000
   1638       6.6377      0.00000
   1639       6.6510      0.00000
   1640       6.6763      0.00000
   1641       6.7395      0.00000
   1642       6.7429      0.00000
   1643       6.8108      0.00000
   1644       6.8199      0.00000
   1645       6.8415      0.00000
   1646       6.8466      0.00000
   1647       6.8503      0.00000
   1648       6.8623      0.00000
   1649       6.8678      0.00000
   1650       6.8941      0.00000
   1651       6.9040      0.00000
   1652       6.9291      0.00000
   1653       6.9528      0.00000
   1654       6.9639      0.00000
   1655       6.9789      0.00000
   1656       6.9852      0.00000
   1657       7.0043      0.00000
   1658       7.0169      0.00000
   1659       7.0253      0.00000
   1660       7.0365      0.00000
   1661       7.0444      0.00000
   1662       7.0460      0.00000
   1663       7.0556      0.00000
   1664       7.0575      0.00000
   1665       7.0659      0.00000
   1666       7.0729      0.00000
   1667       7.0854      0.00000
   1668       7.0895      0.00000
   1669       7.0928      0.00000
   1670       7.1064      0.00000
   1671       7.1123      0.00000
   1672       7.1247      0.00000
   1673       7.1344      0.00000
   1674       7.1512      0.00000
   1675       7.2143      0.00000
   1676       7.2479      0.00000
   1677       7.2587      0.00000
   1678       7.2652      0.00000
   1679       7.2669      0.00000
   1680       7.2828      0.00000
   1681       7.2840      0.00000
   1682       7.2851      0.00000
   1683       7.2888      0.00000
   1684       7.2951      0.00000
   1685       7.3024      0.00000
   1686       7.3135      0.00000
   1687       7.3203      0.00000
   1688       7.3233      0.00000
   1689       7.3238      0.00000
   1690       7.3290      0.00000
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   1693       7.3583      0.00000
   1694       7.3718      0.00000
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   1697       7.3841      0.00000
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   1699       7.3967      0.00000
   1700       7.4061      0.00000
   1701       7.4121      0.00000
   1702       7.4141      0.00000
   1703       7.4204      0.00000
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   1705       7.4327      0.00000
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   1708       7.6041      0.00000
   1709       7.6241      0.00000
   1710       7.6305      0.00000
   1711       7.6418      0.00000
   1712       7.6626      0.00000
   1713       7.6655      0.00000
   1714       7.6816      0.00000
   1715       7.6902      0.00000
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   1738       7.8452      0.00000
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   1755       8.1077      0.00000
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   1890       9.3773      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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      2     -54.9300      1.00000
      3     -49.7679      1.00000
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     10     -49.7072      1.00000
     11     -49.7026      1.00000
     12     -49.7020      1.00000
     13     -49.6992      1.00000
     14     -49.6991      1.00000
     15     -49.6951      1.00000
     16     -49.6942      1.00000
     17     -49.6813      1.00000
     18     -49.6807      1.00000
     19     -49.6780      1.00000
     20     -49.6773      1.00000
     21     -49.6737      1.00000
     22     -49.6726      1.00000
     23     -49.6533      1.00000
     24     -49.6528      1.00000
     25     -49.6485      1.00000
     26     -49.6449      1.00000
     27     -49.6360      1.00000
     28     -49.6355      1.00000
     29     -49.6332      1.00000
     30     -49.6315      1.00000
     31     -49.6274      1.00000
     32     -49.6270      1.00000
     33     -49.6267      1.00000
     34     -49.6265      1.00000
     35     -49.6259      1.00000
     36     -49.6246      1.00000
     37     -49.6233      1.00000
     38     -49.6228      1.00000
     39     -49.6227      1.00000
     40     -49.6213      1.00000
     41     -49.6202      1.00000
     42     -49.6176      1.00000
     43     -49.6156      1.00000
     44     -49.6138      1.00000
     45     -49.6134      1.00000
     46     -49.6127      1.00000
     47     -49.6122      1.00000
     48     -49.6113      1.00000
     49     -49.6102      1.00000
     50     -49.6093      1.00000
     51     -49.6079      1.00000
     52     -49.6061      1.00000
     53     -49.6055      1.00000
     54     -49.6043      1.00000
     55     -49.6036      1.00000
     56     -49.6016      1.00000
     57     -49.6011      1.00000
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     59     -49.5991      1.00000
     60     -49.5984      1.00000
     61     -49.5979      1.00000
     62     -49.5974      1.00000
     63     -49.5951      1.00000
     64     -49.5942      1.00000
     65     -49.5935      1.00000
     66     -49.5933      1.00000
     67     -49.5921      1.00000
     68     -49.5912      1.00000
     69     -49.5908      1.00000
     70     -49.5905      1.00000
     71     -49.5898      1.00000
     72     -49.5886      1.00000
     73     -49.5866      1.00000
     74     -49.5859      1.00000
     75     -49.5859      1.00000
     76     -49.5835      1.00000
     77     -49.5834      1.00000
     78     -49.5831      1.00000
     79     -49.5826      1.00000
     80     -49.5823      1.00000
     81     -49.5823      1.00000
     82     -49.5820      1.00000
     83     -49.5809      1.00000
     84     -49.5807      1.00000
     85     -49.5804      1.00000
     86     -49.5799      1.00000
     87     -49.5796      1.00000
     88     -49.5783      1.00000
     89     -49.5781      1.00000
     90     -49.5771      1.00000
     91     -49.5762      1.00000
     92     -49.5760      1.00000
     93     -49.5755      1.00000
     94     -49.5753      1.00000
     95     -49.5753      1.00000
     96     -49.5735      1.00000
     97     -49.5722      1.00000
     98     -49.5720      1.00000
     99     -49.5707      1.00000
    100     -49.5697      1.00000
    101     -49.5697      1.00000
    102     -49.5683      1.00000
    103     -49.5682      1.00000
    104     -49.5681      1.00000
    105     -49.5681      1.00000
    106     -49.5665      1.00000
    107     -49.5664      1.00000
    108     -49.5662      1.00000
    109     -49.5658      1.00000
    110     -49.5648      1.00000
    111     -49.5647      1.00000
    112     -49.5635      1.00000
    113     -49.5633      1.00000
    114     -49.5623      1.00000
    115     -49.5619      1.00000
    116     -49.5616      1.00000
    117     -49.5606      1.00000
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    126     -49.5515      1.00000
    127     -49.5505      1.00000
    128     -49.5500      1.00000
    129     -49.5497      1.00000
    130     -49.5493      1.00000
    131     -49.5490      1.00000
    132     -49.5485      1.00000
    133     -49.5481      1.00000
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    135     -49.5469      1.00000
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    138     -49.5461      1.00000
    139     -49.5460      1.00000
    140     -49.5431      1.00000
    141     -49.5430      1.00000
    142     -49.5416      1.00000
    143     -49.5413      1.00000
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    147     -49.5383      1.00000
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    150     -49.5349      1.00000
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    153     -49.5333      1.00000
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    159     -49.5298      1.00000
    160     -49.5281      1.00000
    161     -49.5280      1.00000
    162     -49.5271      1.00000
    163     -49.5268      1.00000
    164     -49.5261      1.00000
    165     -49.5258      1.00000
    166     -49.5255      1.00000
    167     -49.5252      1.00000
    168     -49.5238      1.00000
    169     -49.5237      1.00000
    170     -49.5211      1.00000
    171     -49.5208      1.00000
    172     -49.5208      1.00000
    173     -49.5203      1.00000
    174     -49.5192      1.00000
    175     -49.5181      1.00000
    176     -49.5169      1.00000
    177     -49.5169      1.00000
    178     -49.5153      1.00000
    179     -49.5135      1.00000
    180     -49.5129      1.00000
    181     -49.5091      1.00000
    182     -49.5075      1.00000
    183     -49.4936      1.00000
    184     -49.4934      1.00000
    185     -49.4929      1.00000
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   1603       5.2225      0.00000
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   1632       6.5771      0.00000
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   1890       9.3581      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.9326      1.00000
      2     -54.9300      1.00000
      3     -49.7679      1.00000
      4     -49.7668      1.00000
      5     -49.7635      1.00000
      6     -49.7629      1.00000
      7     -49.7610      1.00000
      8     -49.7600      1.00000
      9     -49.7083      1.00000
     10     -49.7072      1.00000
     11     -49.7026      1.00000
     12     -49.7020      1.00000
     13     -49.6992      1.00000
     14     -49.6991      1.00000
     15     -49.6951      1.00000
     16     -49.6942      1.00000
     17     -49.6813      1.00000
     18     -49.6807      1.00000
     19     -49.6780      1.00000
     20     -49.6773      1.00000
     21     -49.6737      1.00000
     22     -49.6726      1.00000
     23     -49.6533      1.00000
     24     -49.6528      1.00000
     25     -49.6485      1.00000
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   1761       8.1763      0.00000
   1762       8.1890      0.00000
   1763       8.2038      0.00000
   1764       8.2059      0.00000
   1765       8.2207      0.00000
   1766       8.2327      0.00000
   1767       8.2426      0.00000
   1768       8.2556      0.00000
   1769       8.2594      0.00000
   1770       8.2634      0.00000
   1771       8.2738      0.00000
   1772       8.2834      0.00000
   1773       8.2933      0.00000
   1774       8.2986      0.00000
   1775       8.3110      0.00000
   1776       8.3172      0.00000
   1777       8.3318      0.00000
   1778       8.3382      0.00000
   1779       8.3443      0.00000
   1780       8.3479      0.00000
   1781       8.3544      0.00000
   1782       8.3666      0.00000
   1783       8.3771      0.00000
   1784       8.3866      0.00000
   1785       8.3902      0.00000
   1786       8.3953      0.00000
   1787       8.3984      0.00000
   1788       8.4074      0.00000
   1789       8.4150      0.00000
   1790       8.4209      0.00000
   1791       8.4283      0.00000
   1792       8.4302      0.00000
   1793       8.4382      0.00000
   1794       8.4488      0.00000
   1795       8.4504      0.00000
   1796       8.4559      0.00000
   1797       8.4630      0.00000
   1798       8.4699      0.00000
   1799       8.4759      0.00000
   1800       8.4803      0.00000
   1801       8.4896      0.00000
   1802       8.4910      0.00000
   1803       8.4974      0.00000
   1804       8.5062      0.00000
   1805       8.5247      0.00000
   1806       8.5328      0.00000
   1807       8.5402      0.00000
   1808       8.5471      0.00000
   1809       8.5567      0.00000
   1810       8.5614      0.00000
   1811       8.5637      0.00000
   1812       8.5736      0.00000
   1813       8.5909      0.00000
   1814       8.5978      0.00000
   1815       8.6054      0.00000
   1816       8.6153      0.00000
   1817       8.6279      0.00000
   1818       8.6382      0.00000
   1819       8.6496      0.00000
   1820       8.6575      0.00000
   1821       8.6664      0.00000
   1822       8.6800      0.00000
   1823       8.6800      0.00000
   1824       8.6976      0.00000
   1825       8.7067      0.00000
   1826       8.7164      0.00000
   1827       8.7191      0.00000
   1828       8.7345      0.00000
   1829       8.7444      0.00000
   1830       8.7587      0.00000
   1831       8.7636      0.00000
   1832       8.7700      0.00000
   1833       8.7831      0.00000
   1834       8.7892      0.00000
   1835       8.8063      0.00000
   1836       8.8214      0.00000
   1837       8.8326      0.00000
   1838       8.8435      0.00000
   1839       8.8476      0.00000
   1840       8.8606      0.00000
   1841       8.8687      0.00000
   1842       8.8773      0.00000
   1843       8.8866      0.00000
   1844       8.8917      0.00000
   1845       8.9011      0.00000
   1846       8.9073      0.00000
   1847       8.9175      0.00000
   1848       8.9329      0.00000
   1849       8.9400      0.00000
   1850       8.9529      0.00000
   1851       8.9553      0.00000
   1852       8.9637      0.00000
   1853       8.9778      0.00000
   1854       8.9930      0.00000
   1855       9.0001      0.00000
   1856       9.0142      0.00000
   1857       9.0232      0.00000
   1858       9.0265      0.00000
   1859       9.0333      0.00000
   1860       9.0449      0.00000
   1861       9.0566      0.00000
   1862       9.0671      0.00000
   1863       9.0747      0.00000
   1864       9.0845      0.00000
   1865       9.0916      0.00000
   1866       9.0995      0.00000
   1867       9.1068      0.00000
   1868       9.1212      0.00000
   1869       9.1237      0.00000
   1870       9.1326      0.00000
   1871       9.1413      0.00000
   1872       9.1498      0.00000
   1873       9.1614      0.00000
   1874       9.1645      0.00000
   1875       9.1702      0.00000
   1876       9.1826      0.00000
   1877       9.1984      0.00000
   1878       9.2042      0.00000
   1879       9.2154      0.00000
   1880       9.2320      0.00000
   1881       9.2379      0.00000
   1882       9.2523      0.00000
   1883       9.2580      0.00000
   1884       9.2744      0.00000
   1885       9.2819      0.00000
   1886       9.3043      0.00000
   1887       9.3116      0.00000
   1888       9.3227      0.00000
   1889       9.3393      0.00000
   1890       9.3560      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-49.774   0.013   0.011   6.330  -0.005  -0.004   0.001  -0.002
  0.013 -49.775   0.012  -0.005   6.330  -0.005  -0.007   0.018
  0.011   0.012 -49.776  -0.004  -0.005   6.331  -0.007   0.017
  6.330  -0.005  -0.004   4.600   0.001   0.001  -0.000   0.000
 -0.005   6.330  -0.005   0.001   4.600   0.001   0.000  -0.000
 -0.004  -0.005   6.331   0.001   0.001   4.600   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.951
 -0.002   0.018   0.017   0.000  -0.000  -0.000 -10.951  45.557
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.003  -0.002   0.000  -0.002   0.001   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000   0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.769   0.013   0.010   6.329  -0.005  -0.004   0.001  -0.002
  0.013 -49.768   0.011  -0.005   6.329  -0.005  -0.007   0.019
  0.010   0.011 -49.769  -0.004  -0.005   6.329  -0.007   0.018
  6.329  -0.005  -0.004   4.604   0.001   0.001  -0.000   0.000
 -0.005   6.329  -0.005   0.001   4.604   0.001   0.000  -0.000
 -0.004  -0.005   6.329   0.001   0.001   4.604   0.000  -0.000
  0.001  -0.007  -0.007  -0.000   0.000   0.000   2.988 -10.952
 -0.002   0.019   0.018   0.000  -0.000  -0.000 -10.952  45.558
  0.002  -0.000  -0.001  -0.001   0.000   0.001  -0.001   0.003
  0.002  -0.001  -0.000  -0.001   0.001   0.000  -0.002   0.004
 -0.000   0.004  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.001  -0.002   0.004
 -0.000  -0.000   0.003   0.001   0.000  -0.002   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -0.000  -0.000  -0.001   0.002   0.001   0.003
 -0.000   2.000  -0.000  -0.001  -0.006  -0.001  -0.001   0.001   0.001   0.002  -0.006  -0.000   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.005  -0.001   0.001   0.002   0.001   0.003  -0.000  -0.005
 -0.006  -0.001  -0.001   0.060   0.006   0.004  -0.003   0.000  -0.009  -0.009  -0.011  -0.005  -0.019
 -0.001  -0.006  -0.001   0.006   0.062   0.005   0.009   0.000  -0.005  -0.012   0.024  -0.010  -0.001
 -0.001  -0.001  -0.005   0.004   0.005   0.061   0.009   0.000  -0.012  -0.005  -0.012  -0.010   0.021
 -0.001  -0.001  -0.001  -0.003   0.009   0.009   0.802   0.012   0.010   0.014   0.002   0.012   0.003
 -0.000   0.001   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.001   0.002  -0.009  -0.005  -0.012   0.010   0.000   0.014   0.005   0.002   0.005  -0.001
 -0.001   0.002   0.001  -0.009  -0.012  -0.005   0.014   0.000   0.005   0.014  -0.002   0.005   0.000
  0.002  -0.006   0.003  -0.011   0.024  -0.012   0.002   0.000   0.002  -0.002   0.030  -0.001  -0.001
  0.001  -0.000  -0.000  -0.005  -0.010  -0.010   0.012   0.000   0.005   0.005  -0.001   0.014  -0.001
  0.003   0.000  -0.005  -0.019  -0.001   0.021   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.028
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.002  -0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.000  -0.000   0.000  -0.000   0.003  -0.001   0.005   0.000   0.000  -0.000   0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.003   0.004   0.000  -0.000  -0.000  -0.001   0.000   0.002
 -0.000  -0.000  -0.000   0.001   0.005   0.004   0.029   0.000  -0.002  -0.001   0.001  -0.002   0.002
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.001   0.001   0.000   0.000  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.002   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.280
    2        0.138   6.089   0.056   6.282
    3        0.137   6.088   0.055   6.280
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.056   6.284
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.056   6.284
    9        2.032   5.861   0.258   8.151
   10        2.032   5.861   0.260   8.153
   11        2.032   5.861   0.258   8.151
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.166
   18        2.033   5.862   0.268   8.164
   19        2.033   5.863   0.271   8.167
   20        2.033   5.862   0.268   8.164
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.264   8.158
   26        2.033   5.861   0.266   8.160
   27        2.033   5.861   0.264   8.157
   28        2.033   5.861   0.266   8.160
   29        2.033   5.863   0.269   8.165
   30        2.033   5.862   0.267   8.162
   31        2.033   5.863   0.269   8.165
   32        2.033   5.862   0.267   8.162
   33        2.034   5.867   0.277   8.178
   34        2.035   5.866   0.278   8.180
   35        2.034   5.867   0.277   8.178
   36        2.035   5.867   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.035   5.867   0.280   8.182
   39        2.036   5.867   0.280   8.182
   40        2.036   5.867   0.280   8.182
   41        2.038   5.868   0.296   8.202
   42        2.037   5.868   0.296   8.202
   43        2.038   5.868   0.297   8.202
   44        2.037   5.868   0.296   8.202
   45        2.037   5.869   0.299   8.205
   46        2.037   5.868   0.295   8.200
   47        2.037   5.869   0.299   8.205
   48        2.037   5.868   0.294   8.200
   49        2.037   5.868   0.290   8.195
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.290   8.195
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.037   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.037   5.868   0.289   8.193
   57        2.036   5.867   0.287   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.287   8.191
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.292   8.198
   62        2.036   5.867   0.288   8.191
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.288   8.191
   65        0.328   6.402   5.796  12.526
   66        0.328   6.402   5.798  12.527
   67        0.328   6.402   5.796  12.527
   68        0.328   6.402   5.798  12.528
   69        0.328   6.402   5.796  12.527
   70        0.323   6.393   5.815  12.532
   71        0.328   6.402   5.796  12.526
   72        0.323   6.394   5.815  12.532
   73        0.328   6.403   5.794  12.526
   74        0.323   6.395   5.810  12.528
   75        0.328   6.403   5.794  12.525
   76        0.324   6.395   5.810  12.529
   77        0.329   6.404   5.795  12.527
   78        0.329   6.404   5.795  12.528
   79        0.329   6.404   5.795  12.527
   80        0.329   6.404   5.796  12.528
   81        0.326   6.399   5.816  12.542
   82        0.330   6.407   5.801  12.537
   83        0.326   6.399   5.816  12.541
   84        0.330   6.407   5.801  12.537
   85        0.330   6.406   5.800  12.536
   86        0.330   6.406   5.800  12.535
   87        0.330   6.406   5.800  12.536
   88        0.330   6.406   5.800  12.535
   89        0.319   6.387   5.813  12.520
   90        0.327   6.401   5.793  12.520
   91        0.320   6.388   5.814  12.521
   92        0.327   6.401   5.793  12.520
   93        0.326   6.400   5.792  12.517
   94        0.326   6.399   5.791  12.517
   95        0.326   6.400   5.792  12.517
   96        0.326   6.400   5.791  12.517
   97        0.325   6.395   5.793  12.513
   98        0.324   6.394   5.795  12.513
   99        0.325   6.395   5.792  12.512
  100        0.324   6.394   5.795  12.513
  101        0.324   6.393   5.796  12.513
  102        0.324   6.394   5.796  12.514
  103        0.324   6.394   5.796  12.514
  104        0.324   6.394   5.796  12.514
  105        0.328   6.402   5.801  12.531
  106        0.328   6.403   5.796  12.527
  107        0.328   6.402   5.801  12.531
  108        0.328   6.403   5.796  12.527
  109        0.328   6.403   5.803  12.534
  110        0.328   6.403   5.796  12.527
  111        0.328   6.403   5.803  12.534
  112        0.328   6.403   5.796  12.528
  113        0.322   6.389   5.786  12.498
  114        0.320   6.386   5.796  12.502
  115        0.322   6.390   5.787  12.499
  116        0.320   6.386   5.796  12.503
  117        0.323   6.390   5.787  12.500
  118        0.320   6.384   5.794  12.498
  119        0.322   6.390   5.787  12.499
  120        0.319   6.384   5.794  12.498
  121        0.323   6.390   5.788  12.501
  122        0.323   6.390   5.787  12.500
  123        0.323   6.390   5.789  12.502
  124        0.323   6.390   5.788  12.500
  125        0.317   6.380   5.803  12.500
  126        0.323   6.390   5.790  12.503
  127        0.316   6.380   5.802  12.498
  128        0.323   6.390   5.790  12.503
  129        0.353   0.446   0.000   0.800
  130        0.353   0.447   0.000   0.800
  131        0.353   0.446   0.000   0.800
  132        0.353   0.446   0.000   0.800
  133        0.353   0.447   0.000   0.800
  134        0.353   0.445   0.000   0.798
  135        0.353   0.447   0.000   0.800
  136        0.353   0.445   0.000   0.798
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.351   0.438   0.000   0.789
  142        0.350   0.438   0.000   0.789
  143        0.351   0.438   0.000   0.789
  144        0.351   0.438   0.000   0.789
  145        0.353   0.445   0.000   0.798
  146        0.353   0.445   0.000   0.798
  147        0.353   0.445   0.000   0.798
  148        0.352   0.445   0.000   0.797
  149        0.353   0.445   0.000   0.798
  150        0.352   0.445   0.000   0.797
  151        0.353   0.446   0.000   0.800
  152        0.353   0.446   0.000   0.799
  153        0.353   0.446   0.000   0.800
  154        0.353   0.446   0.000   0.799
  155        0.354   0.448   0.000   0.801
  156        0.353   0.446   0.000   0.799
  157        0.354   0.448   0.000   0.801
  158        0.353   0.446   0.000   0.799
  159        1.548   3.414   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.414   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.420   0.000   4.968
  165        1.548   3.417   0.000   4.964
  166        1.548   3.420   0.000   4.968
  167        1.553   3.429   0.000   4.982
  168        1.553   3.428   0.000   4.981
  169        1.553   3.429   0.000   4.982
  170        1.553   3.428   0.000   4.981
  171        1.553   3.430   0.000   4.983
  172        1.553   3.428   0.000   4.981
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.017
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.017
  179        1.564   3.452   0.000   5.016
  180        1.563   3.454   0.000   5.017
  181        1.564   3.452   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.519   0.000   5.077
  184        1.558   3.520   0.000   5.078
  185        1.558   3.519   0.000   5.077
  186        1.558   3.520   0.000   5.078
  187        1.558   3.522   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.522   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.446   0.000   5.009
  193        1.562   3.448   0.000   5.010
  194        1.562   3.447   0.000   5.009
  195        1.562   3.448   0.000   5.010
  196        1.562   3.447   0.000   5.008
  197        1.562   3.448   0.000   5.010
  198        1.562   3.447   0.000   5.008
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.514   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.515   0.000   5.071
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.078
  208        1.558   3.521   0.000   5.080
  209        1.559   3.519   0.000   5.078
  210        1.558   3.521   0.000   5.080
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.079
  215        1.570   3.470   0.000   5.040
  216        1.558   3.519   0.000   5.076
  217        1.570   3.471   0.000   5.041
  218        1.558   3.519   0.000   5.076
  219        1.558   3.520   0.000   5.078
  220        1.558   3.519   0.000   5.077
  221        1.558   3.520   0.000   5.078
  222        1.558   3.519   0.000   5.077
  223        1.556   3.514   0.000   5.070
  224        1.556   3.512   0.000   5.068
  225        1.556   3.514   0.000   5.070
  226        1.556   3.512   0.000   5.068
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.511   0.000   5.067
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.074
  232        1.557   3.516   0.000   5.073
  233        1.557   3.518   0.000   5.074
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.015
  240        1.564   3.452   0.000   5.016
  241        1.564   3.452   0.000   5.015
  242        1.564   3.452   0.000   5.016
  243        1.563   3.452   0.000   5.015
  244        1.564   3.454   0.000   5.017
  245        1.563   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.017
  247        1.558   3.523   0.000   5.081
  248        1.558   3.522   0.000   5.080
  249        1.558   3.523   0.000   5.081
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.521   0.000   5.079
  253        1.558   3.523   0.000   5.081
  254        1.558   3.521   0.000   5.080
  255        1.562   3.450   0.000   5.012
  256        1.562   3.449   0.000   5.011
  257        1.562   3.450   0.000   5.013
  258        1.562   3.449   0.000   5.011
  259        1.562   3.452   0.000   5.014
  260        1.562   3.450   0.000   5.012
  261        1.562   3.452   0.000   5.014
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.074
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.078
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.010
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.010
  282        1.558   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.455   0.000   5.013
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.013
  287        1.562   3.441   0.000   5.003
  288        1.562   3.441   0.000   5.003
  289        1.562   3.441   0.000   5.003
  290        1.562   3.441   0.000   5.003
  291        1.562   3.438   0.000   5.000
  292        1.562   3.441   0.000   5.003
  293        1.562   3.438   0.000   5.001
  294        1.562   3.441   0.000   5.003
  295        1.558   3.512   0.000   5.070
  296        1.558   3.513   0.000   5.070
  297        1.558   3.512   0.000   5.070
  298        1.558   3.513   0.000   5.070
  299        1.558   3.513   0.000   5.070
  300        1.558   3.513   0.000   5.070
  301        1.558   3.513   0.000   5.070
  302        1.558   3.513   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.518   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.525   0.000   5.082
  308        1.557   3.521   0.000   5.078
  309        1.557   3.525   0.000   5.082
  310        1.557   3.521   0.000   5.079
  311        1.557   3.450   0.000   5.007
  312        1.557   3.452   0.000   5.009
  313        1.557   3.450   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.451   0.000   5.008
  317        1.557   3.452   0.000   5.009
  318        1.557   3.451   0.000   5.008
  319        1.563   3.447   0.000   5.010
  320        1.563   3.442   0.000   5.005
  321        1.563   3.447   0.000   5.010
  322        1.563   3.442   0.000   5.005
  323        1.563   3.443   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.005
  326        1.563   3.443   0.000   5.005
  327        1.558   3.512   0.000   5.070
  328        1.558   3.513   0.000   5.070
  329        1.558   3.512   0.000   5.070
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.046
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.510   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.509   0.000   5.062
  348        1.552   3.510   0.000   5.063
  349        1.552   3.509   0.000   5.062
  350        1.552   3.510   0.000   5.063
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.065
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.070
  360        1.558   3.512   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.512   0.000   5.069
  363        1.570   3.467   0.000   5.037
  364        1.558   3.512   0.000   5.069
  365        1.570   3.468   0.000   5.038
  366        1.558   3.512   0.000   5.069
  367        2.260   6.286   1.996  10.543
  368        2.261   6.287   1.997  10.544
--------------------------------------------------
tot        475.0921537.660 391.0382403.790
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.022
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.022
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.777   3.871
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.777   3.871
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.789   3.883
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.834   3.929
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.782   3.876
   82        0.017   0.077   3.826   3.920
   83        0.018   0.075   3.782   3.876
   84        0.017   0.077   3.826   3.920
   85        0.017   0.077   3.826   3.920
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.920
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.775   3.865
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.865
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.836   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.836   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.829   3.925
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.828   3.926
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.850   3.953
  116        0.022   0.081   3.832   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.936
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.346   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.346   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.341
  193        0.013   0.329   0.000   0.342
  194        0.013   0.329   0.000   0.341
  195        0.013   0.329   0.000   0.342
  196        0.013   0.329   0.000   0.342
  197        0.013   0.329   0.000   0.342
  198        0.013   0.329   0.000   0.342
  199        0.008   0.178   0.000   0.186
  200        0.008   0.177   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.192   0.000   0.199
  208        0.008   0.182   0.000   0.190
  209        0.007   0.192   0.000   0.199
  210        0.008   0.182   0.000   0.190
  211        0.008   0.183   0.000   0.191
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.191
  214        0.008   0.184   0.000   0.191
  215        0.007   0.108   0.000   0.115
  216        0.008   0.178   0.000   0.185
  217        0.007   0.108   0.000   0.115
  218        0.008   0.178   0.000   0.185
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.174
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.174
  227        0.007   0.170   0.000   0.177
  228        0.007   0.165   0.000   0.172
  229        0.007   0.170   0.000   0.177
  230        0.007   0.165   0.000   0.172
  231        0.007   0.173   0.000   0.181
  232        0.007   0.174   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.174   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.175   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.175   0.000   0.182
  239        0.014   0.342   0.000   0.355
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.355
  242        0.014   0.344   0.000   0.358
  243        0.013   0.336   0.000   0.349
  244        0.014   0.342   0.000   0.356
  245        0.013   0.336   0.000   0.350
  246        0.014   0.342   0.000   0.356
  247        0.008   0.176   0.000   0.184
  248        0.008   0.182   0.000   0.189
  249        0.008   0.176   0.000   0.184
  250        0.008   0.181   0.000   0.189
  251        0.008   0.181   0.000   0.188
  252        0.008   0.183   0.000   0.190
  253        0.008   0.181   0.000   0.188
  254        0.008   0.183   0.000   0.190
  255        0.013   0.330   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.330   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.182
  268        0.007   0.176   0.000   0.184
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.184
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.181
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.181
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.175   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.321   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.321   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.318   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.318   0.000   0.331
  287        0.013   0.337   0.000   0.350
  288        0.013   0.337   0.000   0.350
  289        0.013   0.337   0.000   0.350
  290        0.013   0.337   0.000   0.350
  291        0.012   0.327   0.000   0.339
  292        0.013   0.336   0.000   0.349
  293        0.012   0.327   0.000   0.339
  294        0.013   0.336   0.000   0.349
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.183
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.183
  307        0.007   0.169   0.000   0.177
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.177
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.328
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.328
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.353
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.353
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.354
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.354
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.008   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.113
  336        0.007   0.172   0.000   0.180
  337        0.006   0.107   0.000   0.113
  338        0.007   0.172   0.000   0.179
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.166   0.000   0.172
  351        0.007   0.174   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.174   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.184
  356        0.007   0.177   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.177   0.000   0.185
  359        0.007   0.180   0.000   0.188
  360        0.007   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.007   0.183   0.000   0.190
  363        0.007   0.115   0.000   0.121
  364        0.007   0.181   0.000   0.189
  365        0.007   0.115   0.000   0.121
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.872 246.084 298.344
 
    FORLOC:  cpu time    0.5079: real time    0.5085
    FORNL :  cpu time  919.0983: real time  919.1365
    STRESS:  cpu time  865.4204: real time  865.8440
    FORCOR:  cpu time    1.4618: real time    1.4695
    OFIELD:  cpu time    0.0060: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9068.35899  9068.35899  9068.35899
  Ewald  -56760.09181-56986.50341-57004.80504  -574.75110  -787.86798  -738.06681
  Hartree 41239.31811 41103.39494 40881.20092  -332.35176  -586.91712  -513.94341
  E(xc)  -15306.63677-15307.63057-15305.90105    -0.84461    -0.82845    -0.91844
  Local  -26581.90017-26213.26522-25975.51586   899.54553  1373.51807  1249.37443
  n-local -8762.00300 -8766.37456 -8761.92735     0.00536     2.91303     0.52128
  augment 12432.21692 12425.92750 12431.96496     0.74834    -1.41393    -1.82226
  Kinetic 44670.89648 44676.19261 44666.67037     7.90708     0.79997     4.87246
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15874     0.10029     0.04594     0.25885     0.20359     0.01726
  in kB       0.04362     0.02756     0.01263     0.07113     0.05595     0.00474
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5830.34
      direct lattice vectors                 reciprocal lattice vectors
    18.011076931 -0.063594594 -0.102001370     0.055523887  0.000199892  0.000316520
    -0.063921167 17.945193823 -0.119901049     0.000198875  0.055728419  0.000371752
    -0.102408846 -0.119977571 18.040338718     0.000315258  0.000371517  0.055435592

  length of vectors
    18.011478028 17.945708220 18.041028331     0.055525149  0.055730014  0.055437733


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.572E+02 0.113E+03   -.152E+03 -.573E+02 -.111E+03   -.161E+01 0.155E+00 -.172E+01
   0.158E+03 0.543E+02 0.959E+02   -.156E+03 -.546E+02 -.942E+02   -.178E+01 0.258E+00 -.168E+01
   0.154E+03 0.572E+02 0.113E+03   -.152E+03 -.574E+02 -.111E+03   -.162E+01 0.160E+00 -.172E+01
   0.158E+03 0.545E+02 0.959E+02   -.156E+03 -.547E+02 -.942E+02   -.179E+01 0.259E+00 -.168E+01
   0.141E+03 0.552E+02 0.127E+03   -.139E+03 -.556E+02 -.125E+03   -.173E+01 0.379E+00 -.179E+01
   0.139E+03 0.621E+02 0.729E+02   -.137E+03 -.621E+02 -.710E+02   -.200E+01 0.173E-01 -.196E+01
   0.141E+03 0.556E+02 0.127E+03   -.139E+03 -.560E+02 -.125E+03   -.173E+01 0.375E+00 -.179E+01
   0.138E+03 0.624E+02 0.728E+02   -.136E+03 -.625E+02 -.709E+02   -.199E+01 0.179E-01 -.195E+01
   -.814E+02 -.659E+02 0.154E+03   0.803E+02 0.643E+02 -.152E+03   0.114E+01 0.158E+01 -.222E+01
   -.798E+02 -.729E+02 0.894E+02   0.785E+02 0.712E+02 -.871E+02   0.131E+01 0.166E+01 -.233E+01
   -.811E+02 -.661E+02 0.155E+03   0.800E+02 0.645E+02 -.152E+03   0.114E+01 0.158E+01 -.222E+01
   -.797E+02 -.735E+02 0.894E+02   0.783E+02 0.719E+02 -.871E+02   0.131E+01 0.166E+01 -.233E+01
   -.941E+02 -.675E+02 0.137E+03   0.930E+02 0.658E+02 -.135E+03   0.113E+01 0.169E+01 -.228E+01
   -.937E+02 -.659E+02 0.118E+03   0.924E+02 0.644E+02 -.115E+03   0.122E+01 0.160E+01 -.221E+01
   -.944E+02 -.676E+02 0.137E+03   0.932E+02 0.659E+02 -.135E+03   0.113E+01 0.169E+01 -.228E+01
   -.939E+02 -.661E+02 0.118E+03   0.927E+02 0.645E+02 -.115E+03   0.122E+01 0.160E+01 -.221E+01
   -.105E+03 0.160E+03 -.940E+02   0.103E+03 -.158E+03 0.937E+02   0.211E+01 -.176E+01 0.321E+00
   -.128E+03 0.122E+03 -.687E+02   0.126E+03 -.120E+03 0.681E+02   0.215E+01 -.213E+01 0.555E+00
   -.106E+03 0.160E+03 -.939E+02   0.104E+03 -.159E+03 0.935E+02   0.211E+01 -.176E+01 0.321E+00
   -.128E+03 0.122E+03 -.688E+02   0.126E+03 -.120E+03 0.682E+02   0.214E+01 -.213E+01 0.554E+00
   -.140E+03 0.126E+03 -.797E+02   0.138E+03 -.124E+03 0.790E+02   0.205E+01 -.225E+01 0.681E+00
   -.135E+03 0.124E+03 -.745E+02   0.133E+03 -.122E+03 0.738E+02   0.213E+01 -.214E+01 0.660E+00
   -.140E+03 0.126E+03 -.798E+02   0.138E+03 -.124E+03 0.791E+02   0.205E+01 -.225E+01 0.679E+00
   -.135E+03 0.124E+03 -.746E+02   0.133E+03 -.122E+03 0.739E+02   0.214E+01 -.214E+01 0.658E+00
   0.166E+03 -.482E+02 -.137E+03   -.164E+03 0.468E+02 0.134E+03   -.130E+01 0.139E+01 0.216E+01
   0.159E+03 -.449E+02 -.130E+03   -.158E+03 0.437E+02 0.128E+03   -.159E+01 0.122E+01 0.209E+01
   0.166E+03 -.488E+02 -.137E+03   -.164E+03 0.474E+02 0.134E+03   -.131E+01 0.139E+01 0.216E+01
   0.159E+03 -.452E+02 -.130E+03   -.158E+03 0.440E+02 0.128E+03   -.159E+01 0.122E+01 0.209E+01
   0.120E+03 -.671E+02 -.156E+03   -.118E+03 0.662E+02 0.155E+03   -.143E+01 0.883E+00 0.195E+01
   0.149E+03 -.425E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.161E+01 0.123E+01 0.208E+01
   0.120E+03 -.673E+02 -.156E+03   -.118E+03 0.664E+02 0.154E+03   -.144E+01 0.886E+00 0.194E+01
   0.149E+03 -.425E+02 -.125E+03   -.148E+03 0.413E+02 0.123E+03   -.161E+01 0.124E+01 0.207E+01
   0.114E+03 0.804E+02 0.109E+03   -.112E+03 -.795E+02 -.108E+03   -.110E+01 -.889E+00 -.785E+00
   0.680E+02 0.929E+02 0.817E+02   -.665E+02 -.917E+02 -.808E+02   -.150E+01 -.116E+01 -.962E+00
   0.114E+03 0.800E+02 0.109E+03   -.113E+03 -.791E+02 -.108E+03   -.109E+01 -.894E+00 -.784E+00
   0.681E+02 0.928E+02 0.817E+02   -.666E+02 -.916E+02 -.807E+02   -.151E+01 -.116E+01 -.960E+00
   0.385E+02 0.905E+02 0.943E+02   -.368E+02 -.893E+02 -.933E+02   -.173E+01 -.118E+01 -.993E+00
   0.519E+02 0.926E+02 0.840E+02   -.504E+02 -.914E+02 -.830E+02   -.150E+01 -.115E+01 -.983E+00
   0.383E+02 0.908E+02 0.942E+02   -.365E+02 -.896E+02 -.932E+02   -.172E+01 -.118E+01 -.992E+00
   0.518E+02 0.927E+02 0.839E+02   -.503E+02 -.916E+02 -.829E+02   -.150E+01 -.115E+01 -.982E+00
   -.606E+02 -.179E+03 0.128E+03   0.598E+02 0.177E+03 -.126E+03   0.848E+00 0.183E+01 -.188E+01
   -.731E+02 -.182E+03 0.115E+03   0.725E+02 0.181E+03 -.113E+03   0.610E+00 0.182E+01 -.178E+01
   -.604E+02 -.179E+03 0.128E+03   0.595E+02 0.177E+03 -.126E+03   0.847E+00 0.184E+01 -.188E+01
   -.730E+02 -.183E+03 0.115E+03   0.724E+02 0.181E+03 -.113E+03   0.609E+00 0.182E+01 -.178E+01
   -.148E+03 -.164E+03 0.144E+03   0.148E+03 0.162E+03 -.143E+03   0.279E+00 0.158E+01 -.168E+01
   -.913E+02 -.184E+03 0.116E+03   0.907E+02 0.182E+03 -.114E+03   0.621E+00 0.186E+01 -.180E+01
   -.148E+03 -.163E+03 0.145E+03   0.148E+03 0.162E+03 -.143E+03   0.278E+00 0.159E+01 -.169E+01
   -.913E+02 -.184E+03 0.115E+03   0.907E+02 0.182E+03 -.114E+03   0.622E+00 0.186E+01 -.180E+01
   -.847E+02 0.137E+03 -.614E+02   0.833E+02 -.135E+03 0.610E+02   0.148E+01 -.224E+01 0.471E+00
   -.915E+02 0.138E+03 -.964E+02   0.900E+02 -.136E+03 0.960E+02   0.145E+01 -.227E+01 0.433E+00
   -.847E+02 0.137E+03 -.614E+02   0.832E+02 -.134E+03 0.609E+02   0.148E+01 -.224E+01 0.471E+00
   -.913E+02 0.138E+03 -.965E+02   0.899E+02 -.136E+03 0.961E+02   0.145E+01 -.227E+01 0.428E+00
   -.130E+03 0.137E+03 -.527E+02   0.129E+03 -.134E+03 0.522E+02   0.134E+01 -.241E+01 0.506E+00
   -.119E+03 0.138E+03 -.106E+03   0.117E+03 -.136E+03 0.105E+03   0.128E+01 -.213E+01 0.534E+00
   -.131E+03 0.137E+03 -.525E+02   0.129E+03 -.135E+03 0.520E+02   0.134E+01 -.241E+01 0.504E+00
   -.119E+03 0.138E+03 -.106E+03   0.118E+03 -.136E+03 0.105E+03   0.127E+01 -.213E+01 0.536E+00
   0.793E+02 -.125E+03 -.114E+03   -.781E+02 0.125E+03 0.111E+03   -.117E+01 0.770E+00 0.221E+01
   0.641E+02 -.125E+03 -.166E+03   -.630E+02 0.125E+03 0.164E+03   -.115E+01 0.482E+00 0.226E+01
   0.791E+02 -.125E+03 -.113E+03   -.779E+02 0.124E+03 0.111E+03   -.117E+01 0.770E+00 0.221E+01
   0.640E+02 -.125E+03 -.167E+03   -.629E+02 0.125E+03 0.164E+03   -.115E+01 0.483E+00 0.226E+01
   0.340E+02 -.127E+03 -.128E+03   -.327E+02 0.126E+03 0.125E+03   -.132E+01 0.652E+00 0.215E+01
   0.409E+02 -.130E+03 -.157E+03   -.396E+02 0.129E+03 0.155E+03   -.131E+01 0.725E+00 0.213E+01
   0.342E+02 -.126E+03 -.128E+03   -.329E+02 0.126E+03 0.125E+03   -.132E+01 0.658E+00 0.215E+01
   0.411E+02 -.130E+03 -.157E+03   -.398E+02 0.129E+03 0.155E+03   -.131E+01 0.727E+00 0.213E+01
   0.134E+03 -.877E+02 0.172E+01   -.133E+03 0.884E+02 -.294E+01   -.895E+00 -.699E+00 0.120E+01
   0.153E+03 -.864E+02 -.239E+02   -.152E+03 0.871E+02 0.227E+02   -.100E+01 -.658E+00 0.126E+01
   0.135E+03 -.878E+02 0.181E+01   -.134E+03 0.885E+02 -.303E+01   -.897E+00 -.693E+00 0.120E+01
   0.154E+03 -.866E+02 -.240E+02   -.153E+03 0.872E+02 0.228E+02   -.100E+01 -.660E+00 0.126E+01
   0.113E+03 -.891E+02 0.132E+02   -.112E+03 0.898E+02 -.145E+02   -.110E+01 -.735E+00 0.125E+01
   0.292E+02 -.100E+03 -.105E+03   -.267E+02 0.995E+02 0.105E+03   -.260E+01 0.457E+00 -.191E+00
   0.112E+03 -.886E+02 0.132E+02   -.111E+03 0.893E+02 -.144E+02   -.110E+01 -.723E+00 0.125E+01
   0.289E+02 -.995E+02 -.105E+03   -.263E+02 0.990E+02 0.105E+03   -.260E+01 0.465E+00 -.192E+00
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   0.288E+02 -.352E+02 0.415E+01   -.288E+02 0.352E+02 -.407E+01   0.518E-01 -.198E-01 -.912E-01
   0.287E+02 -.347E+02 0.384E+01   -.287E+02 0.348E+02 -.377E+01   0.482E-01 -.176E-01 -.862E-01
 -----------------------------------------------------------------------------------------------
   0.474E+02 0.342E+02 0.339E+02   0.287E-11 -.205E-11 -.822E-12   -.472E+02 -.344E+02 -.341E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34377      1.41106      1.36281        -0.000280      0.002972     -0.003318
      1.28323      1.34390     10.38529         0.011354     -0.009320      0.001190
      1.31191     10.38353      1.30293        -0.002055      0.002764     -0.004307
      1.25135     10.31647     10.32532         0.006836     -0.011295      0.002516
     10.35406      1.36811      1.29099         0.003239     -0.002549      0.005250
     10.29331      1.31755     10.34330         0.008213     -0.002861     -0.005747
     10.32211     10.34102      1.23116         0.003823     -0.003152      0.008663
     10.26147     10.29037     10.28312         0.022592     -0.001020     -0.008720
      7.64988      7.68983      1.26291        -0.007087      0.005259      0.003171
      7.60649      7.61712     10.32733        -0.005465      0.004106     -0.002286
      7.61843     16.66262      1.20322        -0.004160     -0.001948      0.002045
      7.57497     16.58903     10.26739        -0.004057     -0.003536     -0.001049
     16.66089      7.64929      1.23437         0.000847      0.001667      0.003208
     16.62668      7.58571     10.26159         0.001503      0.001259     -0.002633
     16.62840     16.62218      1.17453        -0.001816     -0.001236      0.001324
     16.59434     16.55831     10.20167        -0.000633     -0.001586     -0.002585
      7.70035      1.20904      7.60123         0.001134      0.003378     -0.004046
      7.69387      1.24601     16.60253        -0.003849      0.000807      0.000256
      7.66806     10.18189      7.54153        -0.005207      0.004460     -0.003040
      7.66136     10.21889     16.54239        -0.008320      0.001098      0.001960
     16.74389      1.26599      7.53771         0.001792     -0.000671     -0.001124
     16.69824      1.21398     16.55945         0.001582     -0.000490     -0.000973
     16.71260     10.23885      7.47756         0.007393     -0.001556     -0.001995
     16.66676     10.18653     16.49942         0.004699     -0.000634     -0.001055
      1.37538      7.60665      7.74014         0.002767      0.002408     -0.003769
      1.31515      7.54764     16.75621         0.004301      0.003728      0.002593
      1.34335     16.57866      7.68041        -0.000528     -0.006365     -0.001798
      1.28297     16.52002     16.69637         0.001725     -0.002550      0.001491
     10.41596      7.66681      7.70351        -0.003067     -0.002255     -0.001676
     10.32468      7.51390     16.70255        -0.002122     -0.000400      0.002452
     10.38400     16.63980      7.64393        -0.002601     -0.004701     -0.002488
     10.29275     16.48669     16.64227        -0.001511     -0.003007      0.001793
      5.66319      5.83994      5.81729         0.001108      0.010170     -0.004365
      5.71950      5.72360     14.83734        -0.003700      0.005401      0.005413
      5.63160     14.81166      5.75729         0.001967     -0.002587     -0.001099
      5.68775     14.69609     14.77755        -0.003572     -0.003186      0.004954
     14.78693      5.74623      5.76420        -0.001763      0.004809     -0.003516
     14.73173      5.69067     14.78769        -0.001229      0.002430     -0.000238
     14.75498     14.71954      5.70400        -0.001040      0.000446     -0.003058
     14.69960     14.66380     14.72747        -0.000406     -0.001077      0.000342
      3.03457      3.15412      5.79239        -0.000768      0.007643     -0.003189
      2.98713      3.09222     14.81274        -0.000966      0.005786      0.002594
      3.00282     12.12692      5.73272         0.001408     -0.002867     -0.003214
      2.95535     12.06489     14.75304         0.001104     -0.000239      0.002872
     12.14432      3.07003      5.73502        -0.007347      0.002570      0.002187
     12.00173      3.05856     14.76757        -0.000844      0.004312     -0.000405
     12.11179     12.04358      5.67482        -0.007019     -0.000623     -0.000579
     11.96950     12.03188     14.70755        -0.001022      0.001888     -0.000160
      3.12826      5.71343      3.01459         0.001721      0.008715     -0.000947
      3.09316      5.63938     12.04899        -0.000753      0.006809     -0.000072
      3.09624     14.68554      2.95471         0.002257     -0.006162     -0.002790
      3.06121     14.61150     11.98893         0.000801     -0.004430     -0.001434
     12.16217      5.65523      2.97447        -0.000402      0.001252     -0.000693
     12.10334      5.63511     12.02768         0.005521     -0.001296     -0.003728
     12.13029     14.62804      2.91478        -0.000414     -0.000435      0.000107
     12.07136     14.60804     11.96762         0.004718     -0.002893     -0.002065
      5.82708      3.08043      3.19935         0.002409      0.006473      0.000331
      5.78176      2.97417     12.26031         0.003500      0.001079      0.003552
      5.79470     12.05315      3.13902        -0.001988     -0.002209     -0.000575
      5.74955     11.94719     12.20025        -0.000164     -0.004080      0.001033
     14.85979      3.01384      3.13740         0.000785      0.003748     -0.000982
     14.79188      2.96884     12.17389        -0.001489      0.000965      0.003178
     14.82797     11.98728      3.07736         0.001818      0.000422     -0.000476
     14.76016     11.94194     12.11403        -0.000048     -0.001098      0.004605
      2.06862      4.33574     17.97678         0.005421      0.002371     -0.013781
      2.10492      4.39817      8.96667        -0.044410      0.003164     -0.009523
      2.03665     13.30839     17.91681         0.009486     -0.006388     -0.014015
      2.07309     13.37043      8.90659        -0.019605     -0.025327     -0.010904
     11.07436      4.29701     17.93076         0.004858     -0.021042     -0.018588
     11.15975      4.35915      8.96243        -0.001305     -0.038143     -0.009585
     11.04237     13.27051     17.87098         0.002547     -0.010706     -0.017063
     11.12674     13.33265      8.90222        -0.015379     -0.026332     -0.004007
      6.75639      4.48936     -0.02449        -0.013184     -0.000649      0.015845
      6.66820      4.41010      9.04916         0.049518      0.000921      0.017459
      6.72478     13.46238     -0.08402        -0.014032     -0.002874      0.017296
      6.63607     13.38249      8.98938         0.025658     -0.018420      0.018385
     15.75847      4.45016     -0.07873        -0.000870      0.000619      0.016342
     15.71953      4.38303      8.94892         0.010265      0.011369      0.023219
     15.72689     13.42314     -0.13893         0.002417      0.003502      0.016303
     15.68752     13.35629      8.88863         0.020858      0.016389      0.021518
      8.95946      2.15596      4.31629         0.001485      0.019077     -0.001223
      8.89624      2.12306     13.38816         0.002220     -0.005866     -0.017920
      8.92685     11.12933      4.25666        -0.013109      0.032200     -0.005975
      8.86376     11.09598     13.32790        -0.009113     -0.003031     -0.021448
     17.95617      2.15235      4.31349        -0.001051      0.010585     -0.018475
     17.90177      2.08113     13.33662        -0.003838     -0.016332     -0.008505
     17.92459     11.12466      4.25348         0.013285      0.005266     -0.015510
     17.87004     11.05369     13.27653         0.011021     -0.021635     -0.013522
      8.94514      6.66381      4.38179        -0.011552      0.023033     -0.010649
      8.89872      6.56151     13.45412         0.003244      0.011838      0.017598
      8.91372     15.63638      4.32173        -0.014017      0.010618     -0.011614
      8.86690     15.53393     13.39408        -0.000580      0.004731      0.016148
     17.95031      6.59117      4.37686         0.000600     -0.001717      0.004758
     17.90207      6.53739     13.39771         0.002445      0.007177      0.007329
     17.91823     15.56331      4.31683        -0.001604     -0.013676      0.007426
     17.87004     15.50973     13.33750        -0.002664     -0.004513      0.006305
      4.39864      8.91516      2.14951        -0.023701      0.011140      0.002364
      4.34685      8.83158     11.14239        -0.011952      0.003364     -0.028950
      4.36698     17.88721      2.08916        -0.017987     -0.002310     -0.005720
      4.31516     17.80323     11.08231        -0.005622     -0.035136     -0.014773
     13.39534      8.86079      2.10176        -0.019909     -0.025114     -0.001047
     13.35725      8.82727     11.08945        -0.016714     -0.011278     -0.026098
     13.36301     17.83311      2.04216        -0.020672     -0.021815      0.002414
     13.32542     17.79983     11.02934        -0.018427     -0.008993     -0.031406
      4.48098      8.93743      6.67092         0.005532      0.051603      0.002754
      4.44229      8.86562     15.68316         0.012917      0.038833     -0.010360
      4.51284     -0.03636      6.73064         0.008881      0.016125     -0.011550
      4.47442     -0.10724     15.74329         0.019003      0.027791     -0.004594
     13.50706      8.86974      6.60994         0.008928      0.014288     -0.006261
     13.44548      8.82619     15.63224         0.015647      0.011436     -0.013877
     13.47445     17.84215      6.54989         0.001403      0.008475     -0.006609
     13.47723     -0.14665     15.69252         0.012230      0.009786     -0.007610
      4.46589      2.19800      0.00806         0.016945      0.006478      0.009752
      4.38368      2.14191      9.04166         0.013293      0.006361     -0.002846
      4.43394     11.17072     -0.05179         0.017146      0.004181      0.013054
      4.35172     11.11502      8.98212         0.021425      0.016686      0.000088
     13.46891      2.15104     -0.03883         0.021746     -0.004550      0.012462
     13.41462      2.10992      8.97175         0.028221      0.028041     -0.008658
     13.43708     11.12418     -0.09928         0.021406      0.000387      0.006938
     13.38240     11.08326      8.91167         0.037121      0.025094     -0.007736
      2.17900     -0.03625      4.47299        -0.016759     -0.003571      0.004734
      2.14175     -0.09925     13.48426         0.000339     -0.027398      0.007978
      2.14740      8.93662      4.41337        -0.007199      0.005808      0.011960
      2.10998      8.87354     13.42422         0.013006     -0.017399     -0.002933
     11.10502     17.84434      4.29903        -0.016819     -0.017618      0.013161
     11.14288     -0.12211     13.43647         0.000197     -0.018631     -0.004705
     11.13740      8.87232      4.35897        -0.015620     -0.012795      0.016252
     11.11072      8.85082     13.37665         0.004463     -0.017491     -0.004885
      6.69724      8.93182      4.37798        -0.011028     -0.016913     -0.002680
      6.63544      8.83378     13.39788        -0.001802     -0.015308     -0.002642
      6.72985     -0.04136      4.43792        -0.020317     -0.016288     -0.006348
      6.60380     17.80608     13.33821        -0.007042     -0.013501     -0.006455
     15.70171      8.86644      4.32711        -0.004741     -0.022011      0.007760
     15.63856      8.80939     13.34495        -0.006731     -0.011533     -0.005845
     15.66980     17.83894      4.26733        -0.006783     -0.023736      0.007435
     15.60660     17.78191     13.28507        -0.003932     -0.013910     -0.004891
      0.00434      4.45283      2.19264        -0.011533     -0.001282     -0.000642
     -0.04637      4.38745     11.22907        -0.005841     -0.004930     -0.004023
     -0.02767     13.42523      2.13255        -0.007231     -0.000830      0.000004
     -0.07810     13.35996     11.16869        -0.008732     -0.006562      0.002381
      9.01225      4.42259      2.14323         0.001789      0.011430     -0.020324
      8.95672      4.35684     11.17856        -0.000350      0.004550      0.020302
      8.98078     13.39559      2.08355        -0.008471      0.001925     -0.019608
      8.92440     13.32960     11.11841         0.002005     -0.005524      0.015904
      8.85251      4.34565     15.69726        -0.004322     -0.009264      0.002263
      8.82056     13.31823     15.63743        -0.003704     -0.008995     -0.002143
     17.90758      4.37331      6.62410        -0.011536      0.003531     -0.015552
     17.85750      4.31373     15.64056        -0.013273     -0.001054     -0.014390
     17.87586     13.34568      6.56413        -0.015395      0.001721     -0.015025
     17.82555     13.28628     15.58026        -0.012625     -0.004745     -0.009109
      4.44025      6.62486      8.91291        -0.014044     -0.000603     -0.009282
      4.38712      6.59141     17.94211         0.008566      0.005895     -0.006561
      4.40846     15.59625      8.85293        -0.012517      0.007643     -0.010073
      4.35538     15.56352     17.88215         0.004073      0.008692     -0.006756
     13.47057      6.60226      8.87972         0.001055      0.004837     -0.011400
     13.39232      6.54910     17.89279        -0.005790     -0.013092     -0.002303
     13.43844     15.57474      8.81966        -0.005074     -0.000040     -0.006924
     13.36036     15.52161     17.83290        -0.002000     -0.013264     -0.000333
      0.16602      0.17935      0.15346         0.006248      0.003237     -0.000980
      0.11258      0.11420      9.16938         0.003019     -0.000856      0.001562
      0.13461      9.15194      0.09357         0.008253      0.004016     -0.000306
      0.08104      9.08705      9.10936         0.003849     -0.000441      0.000636
      9.16895      0.14550      0.08673        -0.000251      0.001271      0.000918
      9.11104      0.08826      9.12703        -0.002215      0.003564     -0.001008
      9.13658      9.11845      0.02657        -0.002297      0.000269      0.003665
      9.07867      9.06101      9.06696        -0.001930      0.002053     -0.002575
      4.43565      4.44964      4.46293        -0.002312      0.002360     -0.002321
      4.39974      4.36768     13.49084         0.000591      0.000974      0.005472
      4.40370     13.42193      4.40298        -0.003219     -0.004028     -0.003803
      4.36782     13.34030     13.43099         0.000759     -0.002632      0.006294
     13.47777      4.37882      4.40870         0.000194      0.005401     -0.002758
     13.40497      4.34186     13.43926        -0.000392      0.001291      0.000632
     13.44578     13.35228      4.34893         0.001044      0.001118     -0.003721
     13.37296     13.31509     13.37915        -0.000450     -0.001092      0.001162
      3.23193      3.22489      8.00200        -0.000730      0.007297     -0.000541
      3.19061      3.14993     17.02218         0.003310      0.002456      0.003245
      3.20023     12.19745      7.94166         0.001468      0.002775      0.003672
      3.15873     12.12256     16.96228         0.007829     -0.004445      0.009902
     12.23368      3.20448      7.94189         0.005080      0.001582     -0.016244
     12.18579      3.10366     16.97892        -0.002521      0.004344      0.004991
     12.20088     12.17789      7.88181         0.009012     -0.001027     -0.012654
     12.15336     12.07658     16.91901        -0.002617      0.006116      0.005231
      5.63465      5.62290      8.06408         0.008864     -0.011670     -0.009670
      5.59321      5.61403     17.09215        -0.001551      0.007515      0.005260
      5.60264     14.59490      8.00365         0.011288     -0.018525     -0.007727
      5.56146     14.58666     17.03235         0.001862     -0.003433      0.003114
     14.65472      5.61756      8.01563         0.007720     -0.010940     -0.005144
     14.58620      5.56482     17.03605        -0.002421      0.008288     -0.001886
     14.62237     14.59017      7.95542         0.007023     -0.009461     -0.006875
     14.55407     14.53719     16.97597        -0.004013      0.011149     -0.002772
      5.63121      3.33049      0.99493        -0.004854      0.002041      0.008164
      5.54530      3.26955     10.05661        -0.007280      0.009762      0.018817
      5.59931     12.30326      0.93489        -0.009935     -0.005340      0.002347
      5.51321     12.24231      9.99740        -0.010791      0.008167      0.014045
     14.63644      3.28438      0.93854        -0.004579      0.002393      0.005306
     14.58147      3.22911      9.96431        -0.003646     -0.000412      0.005709
     14.60494     12.25744      0.87839        -0.007350     -0.001436      0.004871
     14.54965     12.20211      9.90412        -0.004925     -0.001258      0.007057
      3.23704      5.78004      0.75508        -0.016078      0.009671     -0.003003
      3.17973      5.72101      9.77921        -0.008923      0.012305     -0.000122
      3.20504     14.75247      0.69513        -0.014044      0.001043     -0.004371
      3.14816     14.69276      9.71927        -0.010739      0.007020      0.001485
     12.24196      5.73741      0.71091        -0.006504      0.006696     -0.004241
     12.22475      5.67916      9.75844        -0.006854     -0.001495      0.002769
     12.21018     14.71034      0.65146        -0.007881      0.005029     -0.005276
     12.19214     14.65151      9.69846         0.000739      0.006853      0.001103
      8.06328      3.31283      3.15098        -0.003801     -0.013182      0.013090
      8.00545      3.23901     12.16467         0.004616      0.013080     -0.011746
      8.03077     12.28590      3.09108        -0.001651     -0.012374      0.009417
      7.97312     12.21159     12.10429         0.003714      0.014909     -0.012822
     17.07528      3.26311      3.08245         0.011545      0.000864     -0.002437
     17.01622      3.20222     12.11730         0.007472      0.015886     -0.014964
     17.04360     12.23574      3.02267         0.012709     -0.004679     -0.001151
     16.98451     12.17468     12.05724         0.009174      0.016711     -0.016937
      7.93607      5.54601      5.61692         0.009947     -0.024432      0.028175
      7.95646      5.48149     14.67763        -0.007359      0.002907     -0.007466
      7.90449     14.51809      5.55675        -0.003208     -0.012823      0.016863
      7.92436     14.45375     14.61748        -0.004960      0.002583     -0.008104
     17.01248      5.50625      5.59936         0.002272     -0.004025      0.003321
     16.96427      5.45631     14.62477         0.001012     -0.007160      0.002764
     16.98049     14.47870      5.53963         0.002142     -0.008673      0.004603
     16.93214     14.42861     14.56467        -0.000564     -0.007275      0.000765
      0.89618      5.58834      3.23763         0.002788      0.009536      0.002508
      0.85102      5.52539     12.26715         0.004760     -0.001984      0.003309
      0.86443     14.56065      3.17770         0.000384      0.001210      0.000313
      0.81922     14.49773     12.20715         0.003919     -0.005315      0.001548
      9.90920      5.54468      3.20328         0.007967     -0.001993      0.004794
      9.85645      5.49628     12.20830         0.003796     -0.014409     -0.003847
      9.87723     14.51714      3.14399         0.014920     -0.005973      0.000637
      9.82425     14.46883     12.14761         0.005207     -0.011365      0.000486
      0.78647      3.23381      5.76170        -0.012314     -0.007799      0.000045
      0.73152      3.16426     14.78530        -0.008705     -0.004488      0.003159
      0.75466     12.20615      5.70204        -0.010302     -0.015173     -0.003707
      0.69972     12.13681     14.72533        -0.006703     -0.007813      0.002842
      9.85803      3.21925      5.66011         0.003266     -0.007040     -0.007674
      9.73947      3.13604     14.73613        -0.004100     -0.002650      0.005784
      9.82576     12.19236      5.60079        -0.001651     -0.008794     -0.010630
      9.70719     12.10875     14.67580        -0.003908     -0.002090      0.007484
      3.27449      7.90365      3.30317         0.006835      0.003975     -0.006753
      3.21424      7.83532     12.29730         0.002105     -0.001051     -0.002627
      3.24227     16.87588      3.24245         0.006525     -0.004999     -0.004884
      3.18196     16.80728     12.23762         0.003855     -0.001250     -0.005022
     12.26512      7.84332      3.24802        -0.005896      0.007694      0.009721
     12.21069      7.83029     12.23462        -0.011060      0.000347      0.004926
     12.23247     16.81622      3.18827         0.000096     -0.000938      0.005047
     12.17859     16.80279     12.17429        -0.009706      0.001058      0.005489
      5.77330      8.06540      5.60955         0.007653      0.020128      0.000856
      5.68850      7.96081     14.60751         0.003252      0.003337     -0.000975
      5.74172     17.03678      5.54902         0.009743      0.021242      0.003643
      5.65691     16.93315     14.54797         0.006979      0.001151     -0.004359
     14.75913      7.98105      5.53322         0.004808      0.012374     -0.001491
     14.68412      7.92714     14.54514         0.002609     -0.003305     -0.007157
     14.72703     16.95383      5.47341         0.001325      0.013381      0.000516
     14.65206     16.89990     14.48525         0.000671     -0.003553     -0.006151
      3.28132      0.94664      5.67591         0.007015     -0.002006      0.013002
      3.24992      0.88453     14.67907         0.012968      0.003536      0.000873
      3.24933      9.91993      5.61597         0.005384     -0.008426      0.008709
      3.21829      9.85759     14.61873         0.012506      0.000910      0.003281
     12.25820      0.86426      5.64780         0.006520      0.009224      0.003403
     12.24183      0.84962     14.64346         0.001961      0.002582     -0.002705
     12.22689      9.83792      5.58866        -0.000208      0.002006     -0.006797
     12.21001      9.82272     14.58320         0.002232      0.003124     -0.002086
      5.73172      0.82625      3.25273        -0.001990      0.003312      0.001684
      5.68987      0.71753     12.24337         0.012907     -0.001563     -0.000649
      5.69933      9.79910      3.19310        -0.012530      0.005071     -0.007442
      5.65808      9.69078     12.18366         0.004534     -0.002295     -0.008442
     14.73114      0.76111      3.20196        -0.001046      0.012881     -0.005564
     14.68648      0.71338     12.20752         0.006442     -0.002142      0.004357
     14.69945      9.73440      3.14188        -0.001914      0.010118     -0.006776
     14.65417      9.68627     12.14754         0.009673     -0.003066      0.007093
      7.69156      7.74889      3.50470         0.003272     -0.005564     -0.002578
      7.64489      7.64296     12.55316        -0.007256      0.005747      0.000660
      7.66047     16.72129      3.44516         0.003998     -0.007759     -0.009289
      7.61278     16.61533     12.49323        -0.002510      0.001629      0.000009
     16.70722      7.68226      3.47057         0.006495      0.000944     -0.002046
     16.65032      7.62263     12.49658        -0.004676      0.001764     -0.001020
     16.67514     16.65468      3.41083         0.002530     -0.001621     -0.003324
     16.61838     16.59503     12.43669        -0.008665      0.002509     -0.001682
      1.17554      1.17301      3.37596        -0.003936     -0.005102     -0.002786
      1.12076      1.10567     12.39644        -0.004936     -0.001719     -0.005681
      1.14394     10.14526      3.31596         0.001903     -0.008837      0.001334
      1.08899     10.07836     12.33606        -0.002287     -0.004441     -0.001390
     10.16170      1.10364      3.29684         0.002235     -0.000673     -0.009624
     10.12043      1.08333     12.34539        -0.002120     -0.003860     -0.001860
     10.12929     10.07715      3.23660         0.003870     -0.005102     -0.000639
     10.08799     10.05583     12.28533        -0.001544     -0.002957     -0.000533
      1.08084      7.79705      5.50037        -0.001129      0.006958      0.004676
      1.03628      7.74344     14.51571         0.001092      0.003662      0.006498
      1.04899     16.76886      5.44029        -0.005482      0.002060      0.011837
      1.00414     16.71543     14.45575         0.000098      0.002315      0.006932
     10.03725      7.76418      5.47948        -0.002450      0.005909      0.001790
     10.04210      7.70609     14.46326        -0.002882      0.000017     -0.002881
     10.00533     16.73591      5.41879         0.001686      0.008463      0.017443
     10.01045     16.67801     14.40300        -0.002524      0.000052     -0.001684
      7.69775      1.17435      5.30279         0.002358      0.026749      0.012686
      7.60653      1.10353     14.30811        -0.006630      0.014711     -0.005313
      7.66491     10.14791      5.24341        -0.000001      0.022923      0.004384
      7.57419     10.07633     14.24808        -0.007805      0.016621     -0.005003
     16.67877      1.12688      5.24272         0.000402      0.016476     -0.000449
     16.62018      1.06179     14.26756        -0.001637      0.011717     -0.002615
     16.64698     10.09965      5.18261         0.003447      0.012908     -0.001999
     16.58826     10.03463     14.20735        -0.000684      0.010009     -0.001431
      3.62942      7.56755      7.64288         0.012532     -0.000032     -0.016852
      3.55733      7.56023     16.70729        -0.000619      0.003566      0.001763
      3.59751     16.53899      7.58255         0.012851     -0.008632     -0.008188
      3.52533     16.53264     16.64731        -0.000153     -0.006397      0.004374
     12.63299      7.56014      7.64312         0.001571     -0.011191     -0.000364
     12.56305      7.51970     16.65842        -0.001536      0.001094      0.000260
     12.60061     16.53276      7.58352         0.002763     -0.009677     -0.002106
     12.53096     16.49194     16.59866        -0.002206      0.002151     -0.001311
      3.35404      1.14867      1.17378        -0.001336     -0.003370      0.002812
      3.28136      1.05421     10.17205        -0.004708     -0.010194      0.004484
      3.32219     10.12140      1.11382         0.005585     -0.003015      0.004329
      3.24893     10.02742     10.11189         0.001207     -0.010120      0.003879
     12.35587      1.10065      1.11963        -0.007530     -0.003990      0.002740
     12.28817      1.04336     10.10744        -0.011078     -0.009810     -0.003275
     12.32379     10.07370      1.05914        -0.003394     -0.006169      0.005704
     12.25607     10.01584     10.04695        -0.007998     -0.008158     -0.001300
      5.49506      1.09843      7.90263         0.013307     -0.004491     -0.003482
      5.46695      1.03466     16.90612         0.004996      0.003921      0.002462
      5.46348     10.07189      7.84320         0.003978     -0.005103     -0.003868
      5.43459     10.00743     16.84616        -0.001065      0.006600      0.007161
     14.50594      1.08845      7.79879        -0.005667     -0.002327      0.000865
     14.46921      0.99834     16.84873         0.006647     -0.000151      0.008268
     14.47406     10.06156      7.73880        -0.002820      0.000791      0.004511
     14.43766      9.97069     16.78884         0.005286      0.002377      0.009290
      5.36760      7.69077      1.09189        -0.006207      0.004925      0.006624
      5.33144      7.61224     10.08033         0.005212      0.005585      0.012102
      5.33634     16.66287      1.03174        -0.003661     -0.005242      0.002053
      5.29987     16.58374     10.02066         0.004227     -0.002229      0.006404
     14.37501      7.64322      1.04129         0.001637      0.003796      0.011410
     14.34727      7.60398     10.04507         0.001037     -0.000081      0.011866
     14.34293     16.61607      0.98142        -0.000375      0.000000      0.008183
     14.31502     16.57606      9.98523         0.002184     -0.000187      0.011463
      7.74375      3.47196      7.73924        -0.032578     -0.027772      0.025694
      7.68435      3.47744     16.71681         0.004792      0.000703     -0.001523
      7.71117     12.44448      7.67942        -0.035292     -0.027013      0.025977
      7.65263     12.45035     16.65696        -0.002644     -0.001897      0.004804
     16.74721      3.49642      7.64325         0.001421     -0.006506      0.003362
     16.68911      3.44581     16.65918        -0.001402     -0.003249      0.002626
     16.71539     12.46917      7.58358         0.004079     -0.008192      0.001685
     16.65733     12.41830     16.59927         0.001513     -0.004265      0.001220
      1.16395      3.47156      1.23090         0.002844      0.006799     -0.000859
      1.10926      3.40433     10.26211        -0.009148      0.007571      0.008726
      1.13214     12.44407      1.17093         0.005765      0.002918     -0.001558
      1.07743     12.37679     10.20234        -0.004799      0.005515      0.003484
     10.16374      3.43152      1.18630        -0.000160      0.009480      0.006012
     10.10263      3.37220     10.19999        -0.001782      0.004997      0.010813
     10.13177     12.40443      1.12639         0.000517      0.010261      0.004589
     10.07021     12.34471     10.13931        -0.005404      0.007306      0.015685
      7.92171      5.41620      1.14941         0.003666      0.007841      0.002480
      7.87271      5.34044     10.15829        -0.003191     -0.000045      0.002660
      7.89012     14.38928      1.09001         0.002048      0.002723     -0.002007
      7.84064     14.31288     10.09790        -0.003254      0.000835      0.003750
     16.92350      5.37725      1.08949         0.006054      0.005638      0.004084
     16.87713      5.31234     10.12009         0.008380     -0.000065      0.010015
     16.89151     14.34995      1.02967         0.007762      0.004232      0.004590
     16.84523     14.28494     10.06000         0.009897      0.000185      0.010298
      1.06535      5.34402      7.70517         0.003571      0.002877      0.007965
      1.02508      5.27758     16.71764         0.011434      0.003211      0.009281
      1.03370     14.31605      7.64525         0.003912      0.001369      0.008542
      0.99301     14.25004     16.65775         0.012182     -0.001534      0.009050
     10.06399      5.36898      7.71407        -0.008246     -0.011428     -0.014588
     10.02804      5.24521     16.67569         0.010309     -0.004296      0.001528
     10.03135     14.34188      7.65395        -0.008976     -0.005740     -0.013314
      9.99618     14.21804     16.61549         0.009240     -0.004729      0.001779
      8.89995      4.41179      6.67643         0.011445      0.028116     -0.017737
      8.86700     13.38498      6.61656         0.008287      0.015476     -0.010908
 -----------------------------------------------------------------------------------
    total drift:                                0.230449     -0.194346     -0.242125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2609.12705561 eV

  energy  without entropy=    -2609.05739201  energy(sigma->0) =    -2609.09222381
 
 d Force =-0.9603166E-05[-0.627E-04, 0.435E-04]  d Energy = 0.4449912E-04-0.541E-04
 d Force = 0.1009443E+00[ 0.101E+00, 0.101E+00]  d Ewald  = 0.6074365E-01 0.402E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.0598: real time    1.1337


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time 5272.6914: real time 5400.1585
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.280
    2        0.138   6.089   0.056   6.282
    3        0.137   6.088   0.055   6.280
    4        0.138   6.089   0.056   6.283
    5        0.138   6.089   0.056   6.283
    6        0.138   6.089   0.056   6.284
    7        0.138   6.089   0.056   6.283
    8        0.138   6.089   0.056   6.284
    9        2.032   5.861   0.258   8.151
   10        2.032   5.861   0.260   8.153
   11        2.032   5.861   0.258   8.151
   12        2.032   5.861   0.260   8.153
   13        2.032   5.860   0.258   8.150
   14        2.032   5.861   0.260   8.153
   15        2.032   5.860   0.258   8.150
   16        2.032   5.861   0.260   8.153
   17        2.033   5.863   0.271   8.166
   18        2.033   5.862   0.268   8.164
   19        2.033   5.863   0.271   8.167
   20        2.033   5.862   0.268   8.164
   21        2.033   5.862   0.267   8.162
   22        2.033   5.862   0.268   8.163
   23        2.033   5.862   0.267   8.162
   24        2.033   5.862   0.268   8.163
   25        2.033   5.861   0.264   8.158
   26        2.033   5.861   0.266   8.160
   27        2.033   5.861   0.264   8.157
   28        2.033   5.861   0.266   8.160
   29        2.033   5.863   0.269   8.165
   30        2.033   5.862   0.267   8.162
   31        2.033   5.863   0.269   8.165
   32        2.033   5.862   0.267   8.162
   33        2.034   5.867   0.277   8.178
   34        2.035   5.866   0.278   8.180
   35        2.034   5.867   0.277   8.178
   36        2.035   5.867   0.278   8.180
   37        2.035   5.867   0.280   8.182
   38        2.035   5.867   0.280   8.182
   39        2.036   5.867   0.280   8.182
   40        2.036   5.867   0.280   8.182
   41        2.038   5.868   0.296   8.202
   42        2.037   5.868   0.296   8.202
   43        2.038   5.868   0.297   8.202
   44        2.037   5.868   0.296   8.202
   45        2.037   5.869   0.299   8.205
   46        2.037   5.868   0.295   8.200
   47        2.037   5.869   0.299   8.205
   48        2.037   5.868   0.294   8.200
   49        2.037   5.868   0.290   8.195
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.290   8.195
   52        2.036   5.867   0.287   8.190
   53        2.036   5.867   0.287   8.190
   54        2.037   5.867   0.289   8.193
   55        2.036   5.867   0.287   8.190
   56        2.037   5.868   0.289   8.193
   57        2.036   5.867   0.287   8.191
   58        2.036   5.868   0.288   8.192
   59        2.036   5.867   0.287   8.191
   60        2.036   5.868   0.288   8.192
   61        2.037   5.868   0.292   8.198
   62        2.036   5.867   0.288   8.191
   63        2.037   5.868   0.292   8.197
   64        2.036   5.867   0.288   8.191
   65        0.328   6.402   5.796  12.526
   66        0.328   6.402   5.798  12.527
   67        0.328   6.402   5.796  12.527
   68        0.328   6.402   5.798  12.528
   69        0.328   6.402   5.796  12.527
   70        0.323   6.393   5.815  12.532
   71        0.328   6.402   5.796  12.526
   72        0.323   6.394   5.815  12.532
   73        0.328   6.403   5.794  12.526
   74        0.323   6.395   5.810  12.528
   75        0.328   6.403   5.794  12.525
   76        0.324   6.395   5.810  12.529
   77        0.329   6.404   5.795  12.527
   78        0.329   6.404   5.795  12.528
   79        0.329   6.404   5.795  12.527
   80        0.329   6.404   5.796  12.528
   81        0.326   6.399   5.816  12.542
   82        0.330   6.407   5.801  12.537
   83        0.326   6.399   5.816  12.541
   84        0.330   6.407   5.801  12.537
   85        0.330   6.406   5.800  12.536
   86        0.330   6.406   5.800  12.535
   87        0.330   6.406   5.800  12.536
   88        0.330   6.406   5.800  12.535
   89        0.319   6.387   5.813  12.520
   90        0.327   6.401   5.793  12.520
   91        0.320   6.388   5.814  12.521
   92        0.327   6.401   5.793  12.520
   93        0.326   6.400   5.792  12.517
   94        0.326   6.399   5.791  12.517
   95        0.326   6.400   5.792  12.517
   96        0.326   6.400   5.791  12.517
   97        0.325   6.395   5.793  12.513
   98        0.324   6.394   5.795  12.513
   99        0.325   6.395   5.792  12.512
  100        0.324   6.394   5.795  12.513
  101        0.324   6.393   5.796  12.513
  102        0.324   6.394   5.796  12.514
  103        0.324   6.394   5.796  12.514
  104        0.324   6.394   5.796  12.514
  105        0.328   6.402   5.801  12.531
  106        0.328   6.403   5.796  12.527
  107        0.328   6.402   5.801  12.531
  108        0.328   6.403   5.796  12.527
  109        0.328   6.403   5.803  12.534
  110        0.328   6.403   5.796  12.527
  111        0.328   6.403   5.803  12.534
  112        0.328   6.403   5.796  12.528
  113        0.322   6.389   5.786  12.498
  114        0.320   6.386   5.796  12.502
  115        0.322   6.390   5.787  12.499
  116        0.320   6.386   5.796  12.503
  117        0.323   6.390   5.787  12.500
  118        0.320   6.384   5.794  12.498
  119        0.322   6.390   5.787  12.499
  120        0.319   6.384   5.794  12.498
  121        0.323   6.390   5.788  12.501
  122        0.323   6.390   5.787  12.500
  123        0.323   6.390   5.789  12.502
  124        0.323   6.390   5.788  12.500
  125        0.317   6.380   5.803  12.500
  126        0.323   6.390   5.790  12.503
  127        0.316   6.380   5.802  12.498
  128        0.323   6.390   5.790  12.503
  129        0.353   0.446   0.000   0.800
  130        0.353   0.447   0.000   0.800
  131        0.353   0.446   0.000   0.800
  132        0.353   0.446   0.000   0.800
  133        0.353   0.447   0.000   0.800
  134        0.353   0.445   0.000   0.798
  135        0.353   0.447   0.000   0.800
  136        0.353   0.445   0.000   0.798
  137        0.350   0.438   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.350   0.438   0.000   0.789
  140        0.350   0.438   0.000   0.788
  141        0.351   0.438   0.000   0.789
  142        0.350   0.438   0.000   0.789
  143        0.351   0.438   0.000   0.789
  144        0.351   0.438   0.000   0.789
  145        0.353   0.445   0.000   0.798
  146        0.353   0.445   0.000   0.798
  147        0.353   0.445   0.000   0.798
  148        0.352   0.445   0.000   0.797
  149        0.353   0.445   0.000   0.798
  150        0.352   0.445   0.000   0.797
  151        0.353   0.446   0.000   0.800
  152        0.353   0.446   0.000   0.799
  153        0.353   0.446   0.000   0.800
  154        0.353   0.446   0.000   0.799
  155        0.354   0.448   0.000   0.801
  156        0.353   0.446   0.000   0.799
  157        0.354   0.448   0.000   0.801
  158        0.353   0.446   0.000   0.799
  159        1.548   3.414   0.000   4.962
  160        1.548   3.415   0.000   4.963
  161        1.548   3.414   0.000   4.962
  162        1.548   3.415   0.000   4.963
  163        1.548   3.417   0.000   4.965
  164        1.548   3.420   0.000   4.968
  165        1.548   3.417   0.000   4.964
  166        1.548   3.420   0.000   4.968
  167        1.553   3.429   0.000   4.982
  168        1.553   3.428   0.000   4.981
  169        1.553   3.429   0.000   4.982
  170        1.553   3.428   0.000   4.981
  171        1.553   3.430   0.000   4.983
  172        1.553   3.428   0.000   4.981
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.564   3.453   0.000   5.017
  176        1.563   3.454   0.000   5.017
  177        1.564   3.453   0.000   5.017
  178        1.563   3.454   0.000   5.017
  179        1.564   3.452   0.000   5.016
  180        1.563   3.454   0.000   5.017
  181        1.564   3.452   0.000   5.015
  182        1.563   3.454   0.000   5.017
  183        1.558   3.519   0.000   5.077
  184        1.558   3.520   0.000   5.078
  185        1.558   3.519   0.000   5.077
  186        1.558   3.520   0.000   5.078
  187        1.558   3.522   0.000   5.080
  188        1.558   3.521   0.000   5.079
  189        1.558   3.522   0.000   5.080
  190        1.558   3.521   0.000   5.079
  191        1.562   3.448   0.000   5.010
  192        1.562   3.446   0.000   5.009
  193        1.562   3.448   0.000   5.010
  194        1.562   3.447   0.000   5.009
  195        1.562   3.448   0.000   5.010
  196        1.562   3.447   0.000   5.008
  197        1.562   3.448   0.000   5.010
  198        1.562   3.447   0.000   5.008
  199        1.557   3.516   0.000   5.073
  200        1.557   3.515   0.000   5.072
  201        1.557   3.516   0.000   5.073
  202        1.557   3.515   0.000   5.072
  203        1.557   3.514   0.000   5.071
  204        1.557   3.514   0.000   5.071
  205        1.557   3.515   0.000   5.071
  206        1.557   3.514   0.000   5.071
  207        1.559   3.519   0.000   5.078
  208        1.558   3.521   0.000   5.080
  209        1.559   3.519   0.000   5.078
  210        1.558   3.521   0.000   5.080
  211        1.558   3.523   0.000   5.081
  212        1.558   3.521   0.000   5.079
  213        1.558   3.523   0.000   5.081
  214        1.558   3.521   0.000   5.079
  215        1.570   3.470   0.000   5.040
  216        1.558   3.519   0.000   5.076
  217        1.570   3.471   0.000   5.041
  218        1.558   3.519   0.000   5.076
  219        1.558   3.520   0.000   5.078
  220        1.558   3.519   0.000   5.077
  221        1.558   3.520   0.000   5.078
  222        1.558   3.519   0.000   5.077
  223        1.556   3.514   0.000   5.070
  224        1.556   3.512   0.000   5.068
  225        1.556   3.514   0.000   5.070
  226        1.556   3.512   0.000   5.068
  227        1.556   3.510   0.000   5.066
  228        1.556   3.513   0.000   5.069
  229        1.556   3.511   0.000   5.067
  230        1.556   3.513   0.000   5.069
  231        1.557   3.518   0.000   5.074
  232        1.557   3.516   0.000   5.073
  233        1.557   3.518   0.000   5.074
  234        1.557   3.516   0.000   5.073
  235        1.569   3.473   0.000   5.042
  236        1.557   3.515   0.000   5.072
  237        1.569   3.473   0.000   5.042
  238        1.557   3.515   0.000   5.072
  239        1.564   3.452   0.000   5.015
  240        1.564   3.452   0.000   5.016
  241        1.564   3.452   0.000   5.015
  242        1.564   3.452   0.000   5.016
  243        1.563   3.452   0.000   5.015
  244        1.564   3.454   0.000   5.017
  245        1.563   3.452   0.000   5.016
  246        1.564   3.454   0.000   5.017
  247        1.558   3.523   0.000   5.081
  248        1.558   3.522   0.000   5.080
  249        1.558   3.523   0.000   5.081
  250        1.558   3.522   0.000   5.080
  251        1.558   3.523   0.000   5.081
  252        1.558   3.521   0.000   5.079
  253        1.558   3.523   0.000   5.081
  254        1.558   3.521   0.000   5.080
  255        1.562   3.450   0.000   5.012
  256        1.562   3.449   0.000   5.011
  257        1.562   3.450   0.000   5.013
  258        1.562   3.449   0.000   5.011
  259        1.562   3.452   0.000   5.014
  260        1.562   3.450   0.000   5.012
  261        1.562   3.452   0.000   5.014
  262        1.562   3.450   0.000   5.012
  263        1.557   3.517   0.000   5.074
  264        1.557   3.517   0.000   5.074
  265        1.557   3.517   0.000   5.074
  266        1.557   3.517   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.516   0.000   5.073
  269        1.557   3.517   0.000   5.074
  270        1.557   3.516   0.000   5.073
  271        1.557   3.520   0.000   5.078
  272        1.557   3.522   0.000   5.079
  273        1.557   3.520   0.000   5.078
  274        1.557   3.522   0.000   5.079
  275        1.557   3.520   0.000   5.077
  276        1.557   3.520   0.000   5.077
  277        1.557   3.520   0.000   5.077
  278        1.557   3.520   0.000   5.077
  279        1.558   3.453   0.000   5.010
  280        1.557   3.453   0.000   5.011
  281        1.558   3.453   0.000   5.010
  282        1.558   3.453   0.000   5.011
  283        1.558   3.453   0.000   5.011
  284        1.557   3.455   0.000   5.013
  285        1.558   3.453   0.000   5.011
  286        1.557   3.455   0.000   5.013
  287        1.562   3.441   0.000   5.003
  288        1.562   3.441   0.000   5.003
  289        1.562   3.441   0.000   5.003
  290        1.562   3.441   0.000   5.003
  291        1.562   3.438   0.000   5.000
  292        1.562   3.441   0.000   5.003
  293        1.562   3.438   0.000   5.001
  294        1.562   3.441   0.000   5.003
  295        1.558   3.512   0.000   5.070
  296        1.558   3.513   0.000   5.070
  297        1.558   3.512   0.000   5.070
  298        1.558   3.513   0.000   5.070
  299        1.558   3.513   0.000   5.070
  300        1.558   3.513   0.000   5.070
  301        1.558   3.513   0.000   5.070
  302        1.558   3.513   0.000   5.070
  303        1.557   3.519   0.000   5.076
  304        1.557   3.521   0.000   5.078
  305        1.557   3.518   0.000   5.076
  306        1.557   3.521   0.000   5.078
  307        1.557   3.525   0.000   5.082
  308        1.557   3.521   0.000   5.078
  309        1.557   3.525   0.000   5.082
  310        1.557   3.521   0.000   5.079
  311        1.557   3.450   0.000   5.007
  312        1.557   3.452   0.000   5.009
  313        1.557   3.450   0.000   5.008
  314        1.557   3.452   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.451   0.000   5.008
  317        1.557   3.452   0.000   5.009
  318        1.557   3.451   0.000   5.008
  319        1.563   3.447   0.000   5.010
  320        1.563   3.442   0.000   5.005
  321        1.563   3.447   0.000   5.010
  322        1.563   3.442   0.000   5.005
  323        1.563   3.443   0.000   5.005
  324        1.563   3.443   0.000   5.006
  325        1.563   3.443   0.000   5.005
  326        1.563   3.443   0.000   5.005
  327        1.558   3.512   0.000   5.070
  328        1.558   3.513   0.000   5.070
  329        1.558   3.512   0.000   5.070
  330        1.558   3.512   0.000   5.070
  331        1.558   3.512   0.000   5.070
  332        1.558   3.513   0.000   5.071
  333        1.558   3.512   0.000   5.070
  334        1.558   3.513   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.521   0.000   5.078
  337        1.569   3.477   0.000   5.046
  338        1.557   3.521   0.000   5.078
  339        1.557   3.521   0.000   5.078
  340        1.557   3.521   0.000   5.078
  341        1.557   3.521   0.000   5.078
  342        1.557   3.521   0.000   5.078
  343        1.552   3.510   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.510   0.000   5.062
  346        1.552   3.510   0.000   5.062
  347        1.552   3.509   0.000   5.062
  348        1.552   3.510   0.000   5.063
  349        1.552   3.509   0.000   5.062
  350        1.552   3.510   0.000   5.063
  351        1.557   3.508   0.000   5.065
  352        1.557   3.507   0.000   5.064
  353        1.557   3.508   0.000   5.065
  354        1.557   3.507   0.000   5.065
  355        1.557   3.508   0.000   5.065
  356        1.557   3.508   0.000   5.065
  357        1.557   3.508   0.000   5.065
  358        1.557   3.508   0.000   5.065
  359        1.558   3.512   0.000   5.070
  360        1.558   3.512   0.000   5.069
  361        1.558   3.512   0.000   5.070
  362        1.558   3.512   0.000   5.069
  363        1.570   3.467   0.000   5.037
  364        1.558   3.512   0.000   5.069
  365        1.570   3.468   0.000   5.038
  366        1.558   3.512   0.000   5.069
  367        2.260   6.286   1.996  10.543
  368        2.261   6.287   1.997  10.544
--------------------------------------------------
tot        475.0921537.660 391.0382403.790
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.005   0.006   0.003   0.014
    2        0.005   0.006   0.003   0.014
    3        0.005   0.006   0.003   0.014
    4        0.005   0.006   0.003   0.014
    5        0.005   0.006   0.003   0.014
    6        0.005   0.006   0.003   0.014
    7        0.005   0.006   0.003   0.014
    8        0.005   0.006   0.003   0.014
    9        0.002   0.002   0.012   0.016
   10        0.002   0.002   0.012   0.016
   11        0.002   0.002   0.012   0.016
   12        0.002   0.002   0.012   0.016
   13        0.002   0.002   0.012   0.016
   14        0.002   0.002   0.012   0.016
   15        0.002   0.002   0.012   0.016
   16        0.002   0.002   0.012   0.016
   17        0.002   0.003   0.018   0.023
   18        0.003   0.003   0.018   0.024
   19        0.002   0.003   0.018   0.023
   20        0.003   0.003   0.018   0.024
   21        0.003   0.003   0.017   0.023
   22        0.003   0.003   0.018   0.024
   23        0.003   0.003   0.017   0.023
   24        0.003   0.003   0.018   0.024
   25        0.003   0.003   0.017   0.022
   26        0.003   0.003   0.017   0.023
   27        0.003   0.003   0.017   0.022
   28        0.003   0.003   0.017   0.023
   29        0.002   0.003   0.016   0.022
   30        0.003   0.003   0.017   0.023
   31        0.002   0.003   0.016   0.022
   32        0.003   0.003   0.017   0.023
   33        0.002   0.002   0.011   0.015
   34        0.002   0.002   0.012   0.017
   35        0.002   0.002   0.011   0.015
   36        0.002   0.002   0.012   0.017
   37        0.002   0.002   0.012   0.017
   38        0.002   0.002   0.012   0.017
   39        0.002   0.002   0.012   0.017
   40        0.002   0.002   0.012   0.017
   41        0.003   0.004   0.023   0.030
   42        0.003   0.004   0.023   0.030
   43        0.003   0.004   0.023   0.030
   44        0.003   0.004   0.023   0.030
   45        0.003   0.004   0.022   0.029
   46        0.003   0.004   0.023   0.030
   47        0.003   0.004   0.022   0.029
   48        0.003   0.004   0.023   0.030
   49        0.003   0.003   0.018   0.024
   50        0.003   0.003   0.018   0.024
   51        0.003   0.003   0.018   0.024
   52        0.003   0.003   0.018   0.024
   53        0.003   0.003   0.018   0.024
   54        0.003   0.003   0.018   0.024
   55        0.003   0.003   0.018   0.024
   56        0.003   0.003   0.018   0.024
   57        0.003   0.003   0.017   0.023
   58        0.002   0.003   0.016   0.022
   59        0.003   0.003   0.017   0.023
   60        0.002   0.003   0.016   0.022
   61        0.002   0.003   0.017   0.023
   62        0.002   0.003   0.017   0.022
   63        0.002   0.003   0.017   0.023
   64        0.002   0.003   0.017   0.022
   65        0.018   0.078   3.830   3.925
   66        0.018   0.078   3.825   3.920
   67        0.018   0.078   3.830   3.925
   68        0.018   0.078   3.825   3.920
   69        0.018   0.078   3.829   3.924
   70        0.019   0.075   3.777   3.871
   71        0.018   0.078   3.829   3.924
   72        0.019   0.075   3.777   3.871
   73        0.017   0.077   3.833   3.928
   74        0.019   0.075   3.789   3.883
   75        0.017   0.077   3.833   3.928
   76        0.019   0.075   3.789   3.883
   77        0.017   0.078   3.834   3.929
   78        0.017   0.078   3.832   3.927
   79        0.017   0.078   3.833   3.928
   80        0.017   0.078   3.832   3.927
   81        0.018   0.075   3.782   3.876
   82        0.017   0.077   3.826   3.920
   83        0.018   0.075   3.782   3.876
   84        0.017   0.077   3.826   3.920
   85        0.017   0.077   3.826   3.920
   86        0.017   0.077   3.827   3.921
   87        0.017   0.077   3.826   3.920
   88        0.017   0.077   3.827   3.921
   89        0.019   0.072   3.775   3.865
   90        0.017   0.076   3.834   3.927
   91        0.019   0.072   3.774   3.865
   92        0.017   0.076   3.834   3.927
   93        0.017   0.076   3.835   3.928
   94        0.017   0.076   3.836   3.928
   95        0.017   0.076   3.835   3.928
   96        0.017   0.076   3.835   3.928
   97        0.019   0.078   3.835   3.932
   98        0.019   0.077   3.831   3.927
   99        0.019   0.078   3.836   3.932
  100        0.019   0.077   3.831   3.927
  101        0.019   0.077   3.828   3.924
  102        0.019   0.077   3.829   3.925
  103        0.019   0.077   3.828   3.924
  104        0.019   0.077   3.829   3.925
  105        0.019   0.079   3.827   3.925
  106        0.019   0.080   3.836   3.935
  107        0.019   0.079   3.828   3.926
  108        0.019   0.080   3.836   3.935
  109        0.019   0.079   3.825   3.923
  110        0.019   0.080   3.837   3.935
  111        0.019   0.079   3.825   3.923
  112        0.019   0.080   3.837   3.935
  113        0.022   0.082   3.850   3.954
  114        0.022   0.081   3.833   3.936
  115        0.022   0.082   3.850   3.953
  116        0.022   0.081   3.832   3.936
  117        0.022   0.082   3.849   3.953
  118        0.022   0.080   3.833   3.935
  119        0.022   0.082   3.849   3.953
  120        0.022   0.080   3.833   3.936
  121        0.022   0.082   3.847   3.951
  122        0.022   0.082   3.849   3.953
  123        0.022   0.082   3.847   3.951
  124        0.022   0.082   3.849   3.953
  125        0.022   0.079   3.816   3.918
  126        0.022   0.082   3.846   3.950
  127        0.022   0.079   3.816   3.918
  128        0.022   0.082   3.846   3.950
  129        0.006   0.012   0.000   0.018
  130        0.007   0.012   0.000   0.019
  131        0.006   0.012   0.000   0.018
  132        0.007   0.012   0.000   0.019
  133        0.007   0.012   0.000   0.019
  134        0.007   0.012   0.000   0.019
  135        0.007   0.012   0.000   0.019
  136        0.007   0.012   0.000   0.019
  137        0.006   0.011   0.000   0.017
  138        0.006   0.011   0.000   0.017
  139        0.006   0.011   0.000   0.017
  140        0.006   0.011   0.000   0.017
  141        0.006   0.011   0.000   0.017
  142        0.006   0.011   0.000   0.017
  143        0.006   0.011   0.000   0.017
  144        0.006   0.011   0.000   0.017
  145        0.007   0.012   0.000   0.019
  146        0.007   0.012   0.000   0.019
  147        0.007   0.012   0.000   0.019
  148        0.007   0.012   0.000   0.019
  149        0.007   0.012   0.000   0.019
  150        0.007   0.012   0.000   0.019
  151        0.006   0.012   0.000   0.018
  152        0.007   0.012   0.000   0.019
  153        0.006   0.012   0.000   0.018
  154        0.007   0.012   0.000   0.019
  155        0.007   0.012   0.000   0.018
  156        0.007   0.012   0.000   0.019
  157        0.007   0.012   0.000   0.018
  158        0.007   0.012   0.000   0.019
  159        0.000   0.007   0.000   0.007
  160        0.000   0.007   0.000   0.007
  161        0.000   0.007   0.000   0.007
  162        0.000   0.007   0.000   0.007
  163        0.000   0.007   0.000   0.007
  164        0.000   0.006   0.000   0.007
  165        0.000   0.007   0.000   0.007
  166        0.000   0.006   0.000   0.007
  167        0.000   0.004   0.000   0.004
  168        0.000   0.004   0.000   0.004
  169        0.000   0.004   0.000   0.004
  170        0.000   0.004   0.000   0.004
  171        0.000   0.004   0.000   0.004
  172        0.000   0.004   0.000   0.004
  173        0.000   0.004   0.000   0.004
  174        0.000   0.004   0.000   0.004
  175        0.013   0.343   0.000   0.356
  176        0.014   0.346   0.000   0.359
  177        0.013   0.343   0.000   0.356
  178        0.014   0.346   0.000   0.359
  179        0.013   0.338   0.000   0.351
  180        0.014   0.345   0.000   0.359
  181        0.013   0.338   0.000   0.351
  182        0.014   0.345   0.000   0.359
  183        0.007   0.182   0.000   0.189
  184        0.008   0.181   0.000   0.188
  185        0.007   0.182   0.000   0.189
  186        0.008   0.181   0.000   0.188
  187        0.008   0.179   0.000   0.186
  188        0.008   0.180   0.000   0.187
  189        0.008   0.179   0.000   0.186
  190        0.008   0.180   0.000   0.187
  191        0.013   0.329   0.000   0.342
  192        0.013   0.329   0.000   0.341
  193        0.013   0.329   0.000   0.342
  194        0.013   0.329   0.000   0.341
  195        0.013   0.329   0.000   0.342
  196        0.013   0.329   0.000   0.342
  197        0.013   0.329   0.000   0.342
  198        0.013   0.329   0.000   0.342
  199        0.008   0.178   0.000   0.186
  200        0.008   0.177   0.000   0.184
  201        0.008   0.178   0.000   0.186
  202        0.008   0.176   0.000   0.184
  203        0.008   0.180   0.000   0.188
  204        0.007   0.183   0.000   0.190
  205        0.008   0.180   0.000   0.188
  206        0.007   0.183   0.000   0.190
  207        0.007   0.192   0.000   0.199
  208        0.008   0.182   0.000   0.190
  209        0.007   0.192   0.000   0.199
  210        0.008   0.182   0.000   0.190
  211        0.008   0.183   0.000   0.191
  212        0.008   0.183   0.000   0.191
  213        0.008   0.183   0.000   0.191
  214        0.008   0.184   0.000   0.191
  215        0.007   0.108   0.000   0.115
  216        0.008   0.178   0.000   0.185
  217        0.007   0.108   0.000   0.115
  218        0.008   0.178   0.000   0.185
  219        0.008   0.177   0.000   0.184
  220        0.008   0.177   0.000   0.185
  221        0.008   0.177   0.000   0.184
  222        0.008   0.177   0.000   0.185
  223        0.007   0.167   0.000   0.174
  224        0.007   0.168   0.000   0.174
  225        0.007   0.167   0.000   0.174
  226        0.007   0.168   0.000   0.174
  227        0.007   0.170   0.000   0.177
  228        0.007   0.165   0.000   0.172
  229        0.007   0.170   0.000   0.177
  230        0.007   0.165   0.000   0.172
  231        0.007   0.173   0.000   0.181
  232        0.007   0.174   0.000   0.181
  233        0.007   0.173   0.000   0.180
  234        0.007   0.174   0.000   0.181
  235        0.006   0.111   0.000   0.117
  236        0.007   0.175   0.000   0.182
  237        0.006   0.111   0.000   0.117
  238        0.007   0.175   0.000   0.182
  239        0.014   0.342   0.000   0.355
  240        0.014   0.344   0.000   0.358
  241        0.014   0.342   0.000   0.355
  242        0.014   0.344   0.000   0.358
  243        0.013   0.336   0.000   0.349
  244        0.014   0.342   0.000   0.356
  245        0.013   0.336   0.000   0.350
  246        0.014   0.342   0.000   0.356
  247        0.008   0.176   0.000   0.184
  248        0.008   0.182   0.000   0.189
  249        0.008   0.176   0.000   0.184
  250        0.008   0.181   0.000   0.189
  251        0.008   0.181   0.000   0.188
  252        0.008   0.183   0.000   0.190
  253        0.008   0.181   0.000   0.188
  254        0.008   0.183   0.000   0.190
  255        0.013   0.330   0.000   0.344
  256        0.013   0.331   0.000   0.344
  257        0.013   0.330   0.000   0.344
  258        0.013   0.331   0.000   0.344
  259        0.013   0.320   0.000   0.333
  260        0.013   0.331   0.000   0.345
  261        0.013   0.320   0.000   0.333
  262        0.013   0.331   0.000   0.345
  263        0.007   0.173   0.000   0.180
  264        0.007   0.176   0.000   0.183
  265        0.007   0.173   0.000   0.180
  266        0.007   0.176   0.000   0.183
  267        0.007   0.174   0.000   0.182
  268        0.007   0.176   0.000   0.184
  269        0.007   0.174   0.000   0.181
  270        0.007   0.176   0.000   0.184
  271        0.007   0.175   0.000   0.182
  272        0.008   0.173   0.000   0.181
  273        0.007   0.175   0.000   0.182
  274        0.008   0.173   0.000   0.181
  275        0.008   0.175   0.000   0.182
  276        0.008   0.174   0.000   0.182
  277        0.008   0.175   0.000   0.182
  278        0.008   0.174   0.000   0.182
  279        0.013   0.322   0.000   0.335
  280        0.013   0.321   0.000   0.334
  281        0.013   0.322   0.000   0.335
  282        0.013   0.321   0.000   0.334
  283        0.013   0.319   0.000   0.332
  284        0.013   0.318   0.000   0.331
  285        0.013   0.319   0.000   0.332
  286        0.013   0.318   0.000   0.331
  287        0.013   0.337   0.000   0.350
  288        0.013   0.337   0.000   0.350
  289        0.013   0.337   0.000   0.350
  290        0.013   0.337   0.000   0.350
  291        0.012   0.327   0.000   0.339
  292        0.013   0.336   0.000   0.349
  293        0.012   0.327   0.000   0.339
  294        0.013   0.336   0.000   0.349
  295        0.007   0.181   0.000   0.188
  296        0.007   0.181   0.000   0.188
  297        0.007   0.181   0.000   0.188
  298        0.007   0.181   0.000   0.188
  299        0.007   0.182   0.000   0.189
  300        0.007   0.182   0.000   0.189
  301        0.007   0.182   0.000   0.189
  302        0.007   0.182   0.000   0.189
  303        0.007   0.173   0.000   0.180
  304        0.007   0.175   0.000   0.183
  305        0.007   0.173   0.000   0.180
  306        0.007   0.175   0.000   0.183
  307        0.007   0.169   0.000   0.177
  308        0.007   0.175   0.000   0.182
  309        0.007   0.169   0.000   0.177
  310        0.007   0.175   0.000   0.182
  311        0.013   0.319   0.000   0.332
  312        0.013   0.316   0.000   0.328
  313        0.013   0.319   0.000   0.332
  314        0.013   0.316   0.000   0.328
  315        0.013   0.314   0.000   0.327
  316        0.012   0.309   0.000   0.322
  317        0.013   0.314   0.000   0.327
  318        0.012   0.309   0.000   0.322
  319        0.013   0.329   0.000   0.342
  320        0.013   0.340   0.000   0.353
  321        0.013   0.329   0.000   0.342
  322        0.013   0.340   0.000   0.353
  323        0.013   0.339   0.000   0.352
  324        0.013   0.341   0.000   0.354
  325        0.013   0.339   0.000   0.352
  326        0.013   0.341   0.000   0.354
  327        0.008   0.183   0.000   0.190
  328        0.007   0.176   0.000   0.183
  329        0.008   0.183   0.000   0.190
  330        0.007   0.176   0.000   0.183
  331        0.008   0.181   0.000   0.188
  332        0.007   0.179   0.000   0.187
  333        0.008   0.181   0.000   0.188
  334        0.007   0.179   0.000   0.187
  335        0.006   0.107   0.000   0.113
  336        0.007   0.172   0.000   0.180
  337        0.006   0.107   0.000   0.113
  338        0.007   0.172   0.000   0.179
  339        0.007   0.171   0.000   0.178
  340        0.007   0.172   0.000   0.179
  341        0.007   0.171   0.000   0.178
  342        0.007   0.172   0.000   0.179
  343        0.007   0.162   0.000   0.169
  344        0.007   0.160   0.000   0.167
  345        0.007   0.162   0.000   0.169
  346        0.007   0.160   0.000   0.167
  347        0.007   0.158   0.000   0.165
  348        0.007   0.165   0.000   0.172
  349        0.007   0.158   0.000   0.165
  350        0.007   0.166   0.000   0.172
  351        0.007   0.174   0.000   0.182
  352        0.007   0.184   0.000   0.191
  353        0.007   0.174   0.000   0.182
  354        0.007   0.184   0.000   0.191
  355        0.007   0.177   0.000   0.184
  356        0.007   0.177   0.000   0.185
  357        0.007   0.177   0.000   0.184
  358        0.007   0.177   0.000   0.185
  359        0.007   0.180   0.000   0.188
  360        0.007   0.183   0.000   0.190
  361        0.007   0.181   0.000   0.188
  362        0.007   0.183   0.000   0.190
  363        0.007   0.115   0.000   0.121
  364        0.007   0.181   0.000   0.189
  365        0.007   0.115   0.000   0.121
  366        0.007   0.181   0.000   0.189
  367        0.006   0.010   0.108   0.123
  368        0.006   0.010   0.108   0.123
--------------------------------------------------
tot          3.387  48.872 246.084 298.344
 

 total amount of memory used by VASP MPI-rank0  1509668. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      34628. kBytes
   fftplans  :      12547. kBytes
   grid      :      41628. kBytes
   one-center:        311. kBytes
   wavefun   :    1390554. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):   235582.844
                            User time (sec):   234541.032
                          System time (sec):     1041.815
                         Elapsed time (sec):   242031.864
  
                   Maximum memory used (kb):     2918084.
                   Average memory used (kb):           0.
  
                          Minor page faults:     41884874
                          Major page faults:           29
                 Voluntary context switches:    100980739
