 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 18 2018 11:59:39) complex          
  
 executed on             LinuxIFC date 2018.08.24  17:36:30
 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  0.076  0.079  0.077- 311 2.02 343 2.06 279 2.07 159 2.09
   2  0.075  0.079  0.577- 280 2.03 312 2.03 344 2.06 160 2.11
   3  0.075  0.579  0.077- 281 2.03 313 2.03 345 2.06 161 2.10
   4  0.075  0.579  0.577- 314 2.02 346 2.05 282 2.07 162 2.10
   5  0.576  0.079  0.076- 283 2.02 315 2.03 347 2.06 163 2.10
   6  0.576  0.079  0.578- 316 2.01 348 2.06 284 2.06 164 2.11
   7  0.577  0.579  0.076- 317 2.01 349 2.05 285 2.06 165 2.09
   8  0.576  0.579  0.578- 286 2.02 318 2.02 350 2.05 166 2.11
   9  0.428  0.429  0.077- 271 2.23 351 2.28 327 2.29 165 2.41
  10  0.428  0.430  0.579- 272 2.22 328 2.29 352 2.29 166 2.43
  11  0.427  0.929  0.077- 273 2.23 329 2.28 353 2.29 163 2.41
  12  0.428  0.928  0.578- 274 2.22 354 2.28 330 2.29 164 2.44
  13  0.927  0.429  0.077- 275 2.23 331 2.28 355 2.29 161 2.42
  14  0.927  0.429  0.578- 276 2.23 332 2.28 356 2.29 162 2.42
  15  0.928  0.928  0.077- 277 2.23 357 2.28 333 2.29 159 2.42
  16  0.928  0.929  0.578- 278 2.23 334 2.28 358 2.29 160 2.42
  17  0.430  0.073  0.425- 335 2.26 295 2.27 319 2.28 164 2.37
  18  0.431  0.077  0.926- 336 2.22 296 2.28 320 2.30 163 2.38
  19  0.430  0.574  0.426- 337 2.24 321 2.28 297 2.28 166 2.36
  20  0.431  0.577  0.926- 338 2.22 298 2.28 322 2.30 165 2.39
  21  0.931  0.077  0.425- 339 2.22 299 2.29 323 2.30 160 2.38
  22  0.931  0.077  0.926- 340 2.22 300 2.28 324 2.30 159 2.39
  23  0.931  0.577  0.425- 341 2.22 301 2.28 325 2.30 162 2.38
  24  0.931  0.577  0.926- 342 2.22 302 2.29 326 2.30 161 2.38
  25  0.078  0.428  0.431- 303 2.23 359 2.28 287 2.31 162 2.39
  26  0.079  0.428  0.931- 304 2.23 360 2.28 288 2.31 161 2.39
  27  0.078  0.927  0.430- 305 2.23 361 2.27 289 2.31 160 2.39
  28  0.079  0.927  0.931- 306 2.23 362 2.28 290 2.31 159 2.39
  29  0.581  0.432  0.431- 307 2.20 291 2.30 363 2.31 166 2.36
  30  0.579  0.428  0.931- 308 2.22 364 2.28 292 2.31 165 2.39
  31  0.581  0.931  0.431- 309 2.21 365 2.31 293 2.31 164 2.36
  32  0.579  0.927  0.931- 310 2.23 366 2.28 294 2.31 163 2.39
  33  0.321  0.327  0.325- 247 2.23 183 2.25 215 2.29 167 2.31
  34  0.325  0.326  0.826- 248 2.25 184 2.25 216 2.26 168 2.33
  35  0.321  0.827  0.325- 249 2.23 185 2.25 217 2.29 169 2.30
  36  0.325  0.826  0.826- 250 2.24 218 2.25 186 2.25 170 2.34
  37  0.825  0.327  0.325- 251 2.24 219 2.25 187 2.26 171 2.33
  38  0.825  0.326  0.826- 220 2.24 252 2.24 188 2.25 172 2.34
  39  0.825  0.825  0.326- 221 2.24 253 2.24 189 2.25 173 2.34
  40  0.825  0.826  0.826- 254 2.25 222 2.25 190 2.25 174 2.33
  41  0.172  0.177  0.323- 231 2.23 255 2.26 175 2.27 167 2.32
  42  0.173  0.177  0.824- 256 2.23 232 2.25 176 2.27 168 2.31
  43  0.172  0.677  0.323- 257 2.22 233 2.24 177 2.27 169 2.32
  44  0.173  0.678  0.824- 234 2.24 178 2.26 258 2.26 170 2.31
  45  0.677  0.176  0.322- 259 2.21 235 2.26 179 2.27 171 2.28
  46  0.673  0.178  0.824- 236 2.24 180 2.26 260 2.27 172 2.30
  47  0.677  0.676  0.323- 261 2.23 181 2.25 237 2.26 173 2.27
  48  0.673  0.677  0.824- 262 2.22 238 2.25 182 2.27 174 2.31
  49  0.175  0.321  0.172- 223 2.24 199 2.24 239 2.26 167 2.33
  50  0.175  0.322  0.673- 240 2.21 224 2.24 200 2.27 168 2.34
  51  0.176  0.821  0.172- 241 2.21 225 2.24 201 2.25 169 2.34
  52  0.176  0.821  0.673- 226 2.24 202 2.26 242 2.26 170 2.32
  53  0.677  0.322  0.172- 243 2.20 203 2.25 227 2.25 171 2.33
  54  0.677  0.322  0.673- 228 2.24 244 2.25 204 2.26 172 2.32
  55  0.677  0.821  0.172- 205 2.24 229 2.25 245 2.26 173 2.32
  56  0.676  0.821  0.673- 246 2.21 230 2.25 206 2.27 174 2.32
  57  0.325  0.173  0.177- 191 2.21 207 2.24 263 2.25 167 2.34
  58  0.325  0.173  0.680- 192 2.24 208 2.25 264 2.25 168 2.33
  59  0.325  0.673  0.178- 193 2.22 265 2.25 209 2.25 169 2.33
  60  0.325  0.673  0.679- 194 2.22 210 2.24 266 2.24 170 2.34
  61  0.825  0.173  0.178- 195 2.22 211 2.24 267 2.26 171 2.33
  62  0.825  0.174  0.678- 196 2.23 212 2.23 268 2.25 172 2.34
  63  0.825  0.673  0.177- 197 2.21 213 2.23 269 2.24 173 2.34
  64  0.825  0.673  0.678- 198 2.24 214 2.24 270 2.25 174 2.33
  65  0.122  0.248  1.000- 176 1.84 360 1.89 199 1.89 343 1.92
  66  0.121  0.248  0.500- 175 1.85 359 1.89 200 1.89 344 1.92
  67  0.122  0.748  1.000- 178 1.84 362 1.89 201 1.89 345 1.92
  68  0.122  0.748  0.500- 177 1.84 361 1.89 202 1.90 346 1.92
  69  0.623  0.248  1.000- 180 1.84 203 1.89 364 1.89 347 1.92
  70  0.625  0.247  0.502- 179 1.84 204 1.88 348 1.91 363 1.94
  71  0.623  0.747  1.000- 182 1.83 205 1.89 366 1.90 349 1.92
  72  0.625  0.746  0.502- 181 1.84 206 1.88 350 1.91 365 1.94
  73  0.498  0.123  0.243- 207 1.88 283 1.90 295 1.90 235 1.95
  74  0.500  0.124  0.747- 284 1.87 208 1.88 296 1.90 236 1.90
  75  0.500  0.622  0.243- 285 1.85 209 1.88 297 1.90 237 1.95
  76  0.499  0.625  0.747- 210 1.88 298 1.89 238 1.89 286 1.91
  77  0.999  0.124  0.246- 279 1.87 211 1.88 299 1.89 231 1.90
  78  0.999  0.125  0.747- 212 1.88 300 1.89 232 1.89 280 1.91
  79  0.998  0.625  0.246- 213 1.88 301 1.89 233 1.90 281 1.91
  80  0.999  0.624  0.746- 282 1.87 214 1.88 302 1.89 234 1.90
  81  0.502  0.376  0.247- 291 1.84 271 1.88 227 1.89 215 1.94
  82  0.501  0.873  0.751- 294 1.85 218 1.89 274 1.89 230 1.90
  83  1.000  0.374  0.751- 288 1.85 220 1.89 276 1.89 224 1.90
  84  1.000  0.873  0.250- 289 1.85 221 1.89 277 1.89 225 1.90
  85  0.251  0.501  0.375- 321 1.85 303 1.88 247 1.89 257 1.90
  86  0.251  0.501  0.875- 322 1.85 258 1.86 248 1.88 304 1.89
  87  0.251  0.000  0.373- 319 1.85 255 1.86 249 1.89 305 1.89
  88  0.252  1.000  0.875- 320 1.85 250 1.88 306 1.89 256 1.90
  89  0.751  0.501  0.373- 325 1.85 261 1.85 251 1.88 307 1.89
  90  0.752  0.501  0.876- 326 1.84 308 1.88 252 1.89 262 1.90
  91  0.752  1.000  0.375- 323 1.85 253 1.88 309 1.89 259 1.90
  92  0.751  0.001  0.875- 324 1.85 260 1.86 254 1.88 310 1.89
  93  0.122  0.999  0.748- 242 1.84 290 1.85 256 1.90 280 1.93
  94  0.122  0.499  0.247- 239 1.84 287 1.85 257 1.91 281 1.92
  95  0.623  0.998  0.247- 245 1.84 293 1.86 259 1.90 283 1.93
  96  0.623  0.499  0.748- 244 1.84 292 1.85 262 1.90 286 1.93
  97  0.376  0.251  0.001- 184 1.88 336 1.89 351 1.89 191 1.90
  98  0.374  0.252  0.503- 183 1.90 352 1.90 192 1.91 335 1.97
  99  0.376  0.751  0.001- 186 1.88 338 1.89 353 1.89 193 1.90
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 152  0.251  0.375  0.999- 184 1.77 304 1.78 327 1.78 199 1.78
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 159  0.009  0.010  0.009-   1 2.09  22 2.39  28 2.39  15 2.42
 160  0.009  0.009  0.508-   2 2.11  21 2.38  27 2.39  16 2.42
 161  0.009  0.510  0.008-   3 2.10  24 2.38  26 2.39  13 2.42
 162  0.009  0.510  0.508-   4 2.10  23 2.38  25 2.39  14 2.42
 163  0.509  0.010  0.008-   5 2.10  18 2.38  32 2.39  11 2.41
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 168  0.249  0.249  0.751-  42 2.31  34 2.33  58 2.33  50 2.34
 169  0.249  0.749  0.250-  35 2.30  43 2.32  59 2.33  51 2.34
 170  0.249  0.749  0.751-  44 2.31  52 2.32  60 2.34  36 2.34
 171  0.750  0.250  0.250-  45 2.28  37 2.33  53 2.33  61 2.33
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 174  0.750  0.749  0.751-  48 2.31  56 2.32  64 2.33  40 2.33
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 180  0.682  0.183  0.949-  69 1.84 121 1.85  46 2.26
 181  0.682  0.682  0.448-  72 1.84 124 1.85  47 2.25
 182  0.682  0.682  0.949-  71 1.83 123 1.84  48 2.27
 183  0.315  0.320  0.449- 151 1.78  98 1.90  33 2.25
 184  0.316  0.320  0.951- 152 1.77  97 1.88  34 2.25
 185  0.316  0.820  0.450- 153 1.78 100 1.88  35 2.25
 186  0.316  0.819  0.951- 154 1.77  99 1.88  36 2.25
 187  0.816  0.320  0.450- 155 1.77 102 1.88  37 2.26
 188  0.816  0.320  0.951- 156 1.77 101 1.88  38 2.25
 189  0.816  0.819  0.450- 157 1.77 104 1.88  39 2.25
 190  0.816  0.819  0.951- 158 1.77 103 1.88  40 2.25
 191  0.316  0.183  0.055-  97 1.90 117 1.90  57 2.21
 192  0.315  0.182  0.556-  98 1.91 118 1.91  58 2.24
 193  0.316  0.683  0.055-  99 1.90 119 1.90  59 2.22
 194  0.315  0.683  0.556- 100 1.89 120 1.90  60 2.22
 195  0.816  0.183  0.055- 101 1.90 121 1.90  61 2.22
 196  0.816  0.184  0.555- 122 1.90 102 1.90  62 2.23
 197  0.816  0.683  0.055- 123 1.89 103 1.89  63 2.21
 198  0.816  0.683  0.555- 124 1.90 104 1.90  64 2.24
 199  0.183  0.321  0.047- 152 1.78  65 1.89  49 2.24
 200  0.183  0.321  0.547- 151 1.78  66 1.89  50 2.27
 201  0.183  0.821  0.047- 154 1.77  67 1.89  51 2.25
 202  0.183  0.821  0.548- 153 1.78  68 1.90  52 2.26
 203  0.684  0.321  0.047- 156 1.77  69 1.89  53 2.25
 204  0.684  0.322  0.548- 155 1.78  70 1.88  54 2.26
 205  0.684  0.821  0.048- 158 1.78  71 1.89  55 2.24
 206  0.684  0.821  0.548- 157 1.78  72 1.88  56 2.27
 207  0.449  0.188  0.180- 141 1.77  73 1.88  57 2.24
 208  0.449  0.186  0.680- 142 1.77  74 1.88  58 2.25
 209  0.449  0.687  0.180- 143 1.77  75 1.88  59 2.25
 210  0.449  0.687  0.680- 144 1.77  76 1.88  60 2.24
 211  0.949  0.187  0.179- 137 1.77  77 1.88  61 2.24
 212  0.949  0.187  0.680- 138 1.77  78 1.88  62 2.23
 213  0.948  0.687  0.179- 139 1.77  79 1.88  63 2.23
 214  0.949  0.686  0.680- 140 1.77  80 1.88  64 2.24
 215  0.448  0.316  0.316- 367 1.81  81 1.94  33 2.29
 216  0.449  0.314  0.820- 145 1.77 105 1.88  34 2.26
 217  0.447  0.815  0.317- 368 1.81 106 1.93  35 2.29
 218  0.449  0.814  0.819- 146 1.77  82 1.89  36 2.25
 219  0.949  0.314  0.319- 147 1.77 107 1.88  37 2.25
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 221  0.949  0.814  0.319- 149 1.77  84 1.89  39 2.24
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 224  0.051  0.314  0.681- 138 1.78  83 1.90  50 2.24
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 228  0.553  0.313  0.681- 142 1.79 105 1.90  54 2.24
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 232  0.048  0.184  0.821- 148 1.78  78 1.89  42 2.25
 233  0.048  0.684  0.320- 149 1.78  79 1.90  43 2.24
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 235  0.552  0.183  0.317- 367 1.85  73 1.95  45 2.26
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 237  0.551  0.682  0.318- 368 1.85  75 1.95  47 2.26
 238  0.549  0.684  0.820- 146 1.78  76 1.89  48 2.25
 239  0.183  0.447  0.184- 109 1.84  94 1.84  49 2.26
 240  0.183  0.445  0.685- 110 1.89 126 1.90  50 2.21
 241  0.183  0.944  0.184- 111 1.89 125 1.89  51 2.21
 242  0.183  0.946  0.685- 112 1.84  93 1.84  52 2.26
 243  0.683  0.445  0.184- 128 1.88 113 1.89  53 2.20
 244  0.683  0.447  0.684- 114 1.84  96 1.84  54 2.25
 245  0.684  0.946  0.184-  95 1.84 115 1.84  55 2.26
 246  0.683  0.944  0.685- 116 1.89 127 1.90  56 2.21
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 248  0.321  0.451  0.815- 130 1.77  86 1.88  34 2.25
 249  0.321  0.950  0.314- 131 1.76  87 1.89  35 2.23
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 252  0.821  0.450  0.815- 134 1.77  90 1.89  38 2.24
 253  0.821  0.950  0.314- 135 1.77  91 1.88  39 2.24
 254  0.821  0.950  0.815- 136 1.77  92 1.88  40 2.25
 255  0.182  0.052  0.316-  87 1.86 125 1.86  41 2.26
 256  0.182  0.054  0.818-  88 1.90  93 1.90  42 2.23
 257  0.182  0.554  0.317-  85 1.90  94 1.91  43 2.22
 258  0.182  0.552  0.817-  86 1.86 126 1.86  44 2.26
 259  0.682  0.054  0.317-  91 1.90  95 1.90  45 2.21
 260  0.682  0.052  0.817-  92 1.86 127 1.86  46 2.27
 261  0.682  0.552  0.317- 128 1.85  89 1.85  47 2.23
 262  0.682  0.554  0.818-  96 1.90  90 1.90  48 2.22
 263  0.320  0.048  0.183- 131 1.78 111 1.89  57 2.25
 264  0.320  0.047  0.684- 132 1.78 112 1.89  58 2.25
 265  0.320  0.548  0.183- 129 1.77 109 1.89  59 2.25
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 268  0.820  0.048  0.684- 136 1.78 116 1.89  62 2.25
 269  0.819  0.548  0.184- 133 1.78 113 1.88  63 2.24
 270  0.820  0.548  0.684- 134 1.77 114 1.89  64 2.25
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 272  0.429  0.433  0.702- 130 1.78 105 1.89  10 2.22
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 274  0.429  0.932  0.702- 132 1.78  82 1.89  12 2.22
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 276  0.929  0.433  0.701- 134 1.77  83 1.89  14 2.23
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 278  0.929  0.932  0.702- 136 1.78 108 1.89  16 2.23
 279  0.066  0.067  0.190-  77 1.87 125 1.87   1 2.07
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 286  0.566  0.567  0.688-  76 1.91  96 1.93   8 2.02
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 292  0.567  0.434  0.804-  96 1.85 105 1.85  30 2.31
 293  0.566  0.934  0.304- 106 1.85  95 1.86  31 2.31
 294  0.566  0.934  0.803-  82 1.85 127 1.86  32 2.31
 295  0.431  0.065  0.299- 131 1.78  73 1.90  17 2.27
 296  0.430  0.066  0.799- 132 1.78  74 1.90  18 2.28
 297  0.431  0.566  0.299- 129 1.78  75 1.90  19 2.28
 298  0.431  0.566  0.799- 130 1.78  76 1.89  20 2.28
 299  0.930  0.066  0.299- 135 1.78  77 1.89  21 2.29
 300  0.930  0.066  0.799- 136 1.78  78 1.89  22 2.28
 301  0.930  0.566  0.299- 133 1.78  79 1.89  23 2.28
 302  0.930  0.566  0.799- 134 1.78  80 1.89  24 2.29
 303  0.202  0.428  0.431- 151 1.78  85 1.88  25 2.23
 304  0.203  0.428  0.932- 152 1.78  86 1.89  26 2.23
 305  0.202  0.927  0.431- 153 1.77  87 1.89  27 2.23
 306  0.203  0.927  0.932- 154 1.78  88 1.89  28 2.23
 307  0.703  0.428  0.432- 155 1.77  89 1.89  29 2.20
 308  0.703  0.428  0.932- 156 1.78  90 1.88  30 2.22
 309  0.703  0.927  0.432- 157 1.77  91 1.89  31 2.21
 310  0.703  0.928  0.932- 158 1.77  92 1.89  32 2.23
 311  0.187  0.066  0.067- 111 1.92 117 1.92   1 2.02
 312  0.186  0.065  0.568- 118 1.92 112 1.93   2 2.03
 313  0.187  0.566  0.067- 109 1.92 119 1.92   3 2.03
 314  0.187  0.566  0.567- 110 1.92 120 1.93   4 2.02
 315  0.687  0.066  0.067- 121 1.92 115 1.92   5 2.03
 316  0.687  0.066  0.567- 116 1.92 122 1.93   6 2.01
 317  0.687  0.566  0.068- 113 1.90 123 1.91   7 2.01
 318  0.687  0.566  0.567- 124 1.92 114 1.92   8 2.02
 319  0.303  0.066  0.435-  87 1.85 118 1.86  17 2.28
 320  0.304  0.066  0.936- 117 1.85  88 1.85  18 2.30
 321  0.304  0.567  0.436- 120 1.85  85 1.85  19 2.28
 322  0.304  0.567  0.936- 119 1.85  86 1.85  20 2.30
 323  0.804  0.066  0.436- 122 1.85  91 1.85  21 2.30
 324  0.804  0.067  0.936- 121 1.85  92 1.85  22 2.30
 325  0.803  0.567  0.435- 124 1.84  89 1.85  23 2.30
 326  0.804  0.567  0.937- 123 1.84  90 1.84  24 2.30
 327  0.301  0.431  0.064- 152 1.78 109 1.89   9 2.29
 328  0.301  0.432  0.564- 151 1.78 110 1.90  10 2.29
 329  0.301  0.931  0.064- 154 1.77 111 1.89  11 2.28
 330  0.301  0.930  0.564- 153 1.78 112 1.90  12 2.29
 331  0.801  0.432  0.064- 156 1.77 113 1.89  13 2.28
 332  0.801  0.432  0.564- 155 1.77 114 1.89  14 2.28
 333  0.801  0.931  0.064- 158 1.77 115 1.89  15 2.29
 334  0.802  0.931  0.564- 157 1.77 116 1.90  16 2.28
 335  0.433  0.199  0.429- 367 1.82  98 1.97  17 2.26
 336  0.433  0.201  0.929- 145 1.77  97 1.89  18 2.22
 337  0.433  0.699  0.430- 368 1.82 100 1.95  19 2.24
 338  0.433  0.701  0.929- 146 1.78  99 1.89  20 2.22
 339  0.933  0.201  0.428- 147 1.78 102 1.89  21 2.22
 340  0.933  0.201  0.929- 148 1.78 101 1.89  22 2.22
 341  0.933  0.701  0.428- 149 1.78 104 1.89  23 2.22
 342  0.933  0.701  0.929- 150 1.77 103 1.89  24 2.22
 343  0.064  0.193  0.070- 137 1.80  65 1.92   1 2.06
 344  0.064  0.193  0.570- 138 1.80  66 1.92   2 2.06
 345  0.064  0.693  0.070- 139 1.80  67 1.92   3 2.06
 346  0.064  0.693  0.570- 140 1.80  68 1.92   4 2.05
 347  0.564  0.193  0.070- 141 1.80  69 1.92   5 2.06
 348  0.565  0.193  0.570- 142 1.80  70 1.91   6 2.06
 349  0.565  0.692  0.070- 143 1.80  71 1.92   7 2.05
 350  0.564  0.693  0.569- 144 1.80  72 1.91   8 2.05
 351  0.440  0.303  0.068- 141 1.78  97 1.89   9 2.28
 352  0.442  0.303  0.569- 142 1.79  98 1.90  10 2.29
 353  0.440  0.802  0.069- 143 1.78  99 1.89  11 2.29
 354  0.441  0.802  0.568- 144 1.78 100 1.88  12 2.28
 355  0.939  0.303  0.069- 137 1.78 101 1.88  13 2.29
 356  0.939  0.302  0.568- 138 1.78 102 1.89  14 2.29
 357  0.939  0.802  0.068- 139 1.78 103 1.89  15 2.28
 358  0.939  0.802  0.568- 140 1.78 104 1.89  16 2.29
 359  0.063  0.302  0.431- 147 1.78  66 1.89  25 2.28
 360  0.063  0.301  0.931- 148 1.78  65 1.89  26 2.28
 361  0.063  0.801  0.431- 149 1.78  68 1.89  27 2.27
 362  0.063  0.801  0.931- 150 1.78  67 1.89  28 2.28
 363  0.566  0.304  0.432- 367 1.83  70 1.94  29 2.31
 364  0.564  0.302  0.931- 145 1.78  69 1.89  30 2.28
 365  0.565  0.803  0.433- 368 1.83  72 1.94  31 2.31
 366  0.564  0.801  0.931- 146 1.78  71 1.90  32 2.28
 367  0.499  0.251  0.374- 215 1.81 335 1.82 363 1.83 235 1.85
 368  0.499  0.750  0.374- 217 1.81 337 1.82 365 1.83 237 1.85
 

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
  0.014037  0.014097  0.014058      2.000000
 -0.013763  0.013975  0.013905      2.000000
  0.013916 -0.013779  0.013862      2.000000
 -0.013885 -0.013901  0.013709      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=   1730
   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=  22732
   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  12.94, 12.97, 12.92 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.88, 25.95, 25.85 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.  32.79 32.71 32.84*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=  -0.739E-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=       0.0000    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 =  0.14E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.05     timestep for ELM

  volume/ion in A,a.u.               =      15.79       106.54
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.295958  2.449006 22.851090  1.679508
  Thomas-Fermi vector in A             =   2.427445
 
 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          289
 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 :     5809.59
      direct lattice vectors                 reciprocal lattice vectors
    17.986084282 -0.077828292 -0.098236630     0.055601266  0.000244134  0.000306046
    -0.078069614 17.937936496 -0.125750455     0.000243382  0.055751574  0.000391220
    -0.098571627 -0.125939366 18.008558737     0.000305004  0.000390635  0.055533554

  length of vectors
    17.986520939 17.938547148 18.009268860     0.055602645  0.055753478  0.055535765


 
 k-points in units of 2pi/SCALE and weight: ZnO                                     
   0.01403741  0.01409659  0.01405770       0.250
  -0.01376322  0.01397452  0.01390468       0.250
   0.01391572 -0.01377920  0.01386209       0.250
  -0.01388491 -0.01390127  0.01370907       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) 
   0.07572323  0.07913235  0.07663190
   0.07498172  0.07902317  0.57734447
   0.07528686  0.57928696  0.07690209
   0.07548883  0.57928780  0.57689819
   0.57607200  0.07906219  0.07623462
   0.57648292  0.07877748  0.57756843
   0.57660499  0.57882528  0.07611599
   0.57618907  0.57927189  0.57754339
   0.42752580  0.42906983  0.07661952
   0.42793962  0.43007424  0.57869502
   0.42748890  0.92901148  0.07665183
   0.42758665  0.92830953  0.57838395
   0.92719867  0.42928621  0.07736792
   0.92742336  0.42898465  0.57770341
   0.92752155  0.92834152  0.07735716
   0.92781851  0.92857378  0.57764314
   0.42953450  0.07292845  0.42526292
   0.43095446  0.07716181  0.92586551
   0.42988720  0.57374172  0.42569419
   0.43097988  0.57717572  0.92586727
   0.93103074  0.07712753  0.42535877
   0.93071442  0.07720807  0.92589550
   0.93051548  0.57716628  0.42549753
   0.93062562  0.57717125  0.92585297
   0.07834054  0.42780997  0.43055687
   0.07857240  0.42750907  0.93089880
   0.07835010  0.92709825  0.43041415
   0.07887006  0.92729689  0.93102988
   0.58083794  0.43178801  0.43062838
   0.57944539  0.42774699  0.93125512
   0.58073622  0.93079716  0.43111927
   0.57901866  0.92708698  0.93088456
   0.32124431  0.32718968  0.32466013
   0.32454624  0.32617156  0.82640170
   0.32064246  0.82670280  0.32534093
   0.32484429  0.82551576  0.82630953
   0.82473236  0.32657029  0.32549567
   0.82486088  0.32598388  0.82641821
   0.82516474  0.82547230  0.32582100
   0.82456452  0.82565272  0.82618605
   0.17212981  0.17706858  0.32278350
   0.17269795  0.17735937  0.82375556
   0.17227795  0.67730485  0.32301632
   0.17275204  0.67751021  0.82366065
   0.67723253  0.17639606  0.32246447
   0.67332899  0.17752963  0.82381490
   0.67707543  0.67605206  0.32271812
   0.67335653  0.67731889  0.82379504
   0.17545464  0.32124829  0.17164993
   0.17543836  0.32180852  0.67317360
   0.17555133  0.82138096  0.17215494
   0.17576908  0.82069629  0.67250632
   0.67709281  0.32219477  0.17217625
   0.67684752  0.32180734  0.67312051
   0.67697968  0.82071130  0.17180935
   0.67648297  0.82144996  0.67328204
   0.32465761  0.17327779  0.17694046
   0.32490901  0.17257127  0.67961446
   0.32468272  0.67327840  0.17758034
   0.32501870  0.67331515  0.67861400
   0.82529380  0.17328664  0.17759585
   0.82513290  0.17351575  0.67795452
   0.82504149  0.67295869  0.17719685
   0.82497213  0.67314372  0.67819087
   0.12199189  0.24815805  0.99993255
   0.12121335  0.24846673  0.49974562
   0.12190748  0.74791621  0.99988986
   0.12181135  0.74794164  0.49975691
   0.62254998  0.24847086  0.99992518
   0.62479561  0.24720758  0.50235115
   0.62277965  0.74740387  0.99998460
   0.62462102  0.74646801  0.50222927
   0.49844585  0.12251268  0.24303436
   0.50013104  0.12411458  0.74668628
   0.49969597  0.62161387  0.24294328
   0.49939403  0.62496254  0.74688243
   0.99938101  0.12423801  0.24564766
   0.99869334  0.12507235  0.74687633
   0.99839309  0.62495946  0.24622532
   0.99934769  0.62437357  0.74629479
   0.50237718  0.37648303  0.24725549
   0.50053894  0.87295905  0.75087738
   0.99982908  0.37352184  0.75077915
   0.99999561  0.87298396  0.25018563
   0.25148717  0.50076834  0.37469035
   0.25106651  0.50087772  0.87453743
   0.25051047  0.00014708  0.37342180
   0.25199586  0.99997765  0.87540158
   0.75128486  0.50094476  0.37344967
   0.75217111  0.50055819  0.87588732
   0.75246988  0.99964480  0.37477489
   0.75126611  0.00051215  0.87453668
   0.12221157  0.99858684  0.74809104
   0.12201575  0.49888094  0.24712267
   0.62306701  0.99839431  0.24720384
   0.62299072  0.49912094  0.74805263
   0.37600584  0.25107555  0.00090936
   0.37404735  0.25228873  0.50343370
   0.37609648  0.75071178  0.00109362
   0.37376842  0.75187314  0.50332712
   0.87582963  0.25122372  0.00117513
   0.87587304  0.25122848  0.50065376
   0.87543946  0.75027426  0.00102932
   0.87577329  0.75047046  0.50093578
   0.50058020  0.37346942  0.75098479
   0.50148636  0.87500851  0.24758256
   0.99954907  0.37337917  0.24984876
   0.99975365  0.87283424  0.75049141
   0.24685728  0.49887684  0.12395501
   0.24739247  0.49985065  0.62377075
   0.24752027  0.99924439  0.12315763
   0.24678686  0.99790080  0.62472767
   0.74762266  0.49997353  0.12323626
   0.74700023  0.49916309  0.62411580
   0.74708607  0.99846095  0.12398312
   0.74789759  0.99920303  0.62361798
   0.24689242  0.12274824  0.00027036
   0.24564963  0.12141593  0.50011078
   0.24692385  0.62273220  0.00033027
   0.24669144  0.62268947  0.49998259
   0.74714447  0.12285014  0.00041908
   0.74751355  0.12265365  0.50013665
   0.74712337  0.62217840  0.00097054
   0.74716371  0.62242326  0.50001908
   0.12131595  0.00083391  0.24772917
   0.12131717  0.50145113  0.74867412
   0.62199517  0.00095867  0.74872627
   0.62282352  0.50130710  0.24734683
   0.37453795  0.49980493  0.24931743
   0.37467518  0.49948942  0.74988565
   0.37429304  0.99938155  0.24924738
   0.37486702  0.99892173  0.74987894
   0.87434036  0.49951982  0.24917115
   0.87456001  0.49938556  0.74957405
   0.87474172  0.99907412  0.24922057
   0.87461049  0.99922932  0.74967332
   0.00084677  0.24810181  0.12349587
   0.00069443  0.24821080  0.62377288
   0.00078840  0.74798516  0.12346616
   0.00075967  0.74787455  0.62363160
   0.50112093  0.24827100  0.12303660
   0.50161605  0.24799708  0.62466763
   0.50118686  0.74773512  0.12309743
   0.50125182  0.74795412  0.62408073
   0.49884346  0.25034507  0.87461043
   0.49890749  0.75021929  0.87465527
   0.99834493  0.25036999  0.37403268
   0.99855269  0.25046514  0.87461194
   0.99843654  0.75025122  0.37435100
   0.99849304  0.75012285  0.87458142
   0.25000022  0.37507232  0.49931122
   0.25050589  0.37460770  0.99922758
   0.25027813  0.87451116  0.49888547
   0.25061200  0.87415650  0.99947550
   0.75107905  0.37507007  0.49900429
   0.75077698  0.37463970  0.99960325
   0.75110706  0.87418956  0.49925337
   0.75064812  0.87430703  0.99915511
   0.00907254  0.00981165  0.00866179
   0.00860562  0.00945675  0.50798818
   0.00862019  0.50982031  0.00824781
   0.00866953  0.51012213  0.50843904
   0.50895454  0.00958549  0.00806163
   0.50955241  0.00950809  0.50822756
   0.50943835  0.50992835  0.00884210
   0.50951689  0.51038281  0.50758070
   0.24856432  0.24959563  0.24992453
   0.24944165  0.24944590  0.75131992
   0.24943310  0.74928738  0.25039082
   0.24884917  0.74943660  0.75082112
   0.75002468  0.24976187  0.25028394
   0.74904061  0.24961749  0.75079478
   0.74914121  0.74902513  0.25032253
   0.74964644  0.74912259  0.75075264
   0.18075200  0.18231646  0.44838601
   0.18194642  0.18264022  0.94930985
   0.18178830  0.68301296  0.44864056
   0.18185708  0.68250313  0.94885078
   0.68268921  0.18282299  0.44818202
   0.68208157  0.18267404  0.94897310
   0.68227597  0.68203346  0.44778917
   0.68233174  0.68210265  0.94942820
   0.31522729  0.32034430  0.44914137
   0.31613277  0.31972068  0.95083064
   0.31558652  0.81959547  0.44978004
   0.31614368  0.81938725  0.95062465
   0.81599518  0.31984162  0.45011672
   0.81605289  0.31978129  0.95068598
   0.81586800  0.81885991  0.45007269
   0.81591734  0.81914247  0.95065157
   0.31635135  0.18323512  0.05478896
   0.31477668  0.18199186  0.55613764
   0.31646674  0.68307401  0.05489683
   0.31519215  0.68285456  0.55615617
   0.81622228  0.18335621  0.05497194
   0.81614375  0.18353969  0.55498366
   0.81595006  0.68284973  0.05512984
   0.81596721  0.68284845  0.55479562
   0.18345188  0.32101966  0.04748598
   0.18269624  0.32140546  0.54723506
   0.18343660  0.82069820  0.04735910
   0.18336961  0.82075191  0.54759951
   0.68350387  0.32128761  0.04749116
   0.68449310  0.32173883  0.54813267
   0.68366947  0.82059205  0.04757207
   0.68436441  0.82072091  0.54782922
   0.44850071  0.18807781  0.17976516
   0.44949468  0.18648083  0.68045589
   0.44919833  0.68705748  0.18000828
   0.44884348  0.68671528  0.67981882
   0.94898055  0.18659069  0.17947832
   0.94858756  0.18690244  0.67988827
   0.94840179  0.68676116  0.17940389
   0.94887672  0.68641514  0.67976328
   0.44770882  0.31560675  0.31629521
   0.44921492  0.31420631  0.81954589
   0.44713905  0.81467222  0.31707100
   0.44894949  0.81362596  0.81931746
   0.94865707  0.31414262  0.31871103
   0.94863168  0.31400889  0.81934370
   0.94867852  0.81368614  0.31886581
   0.94881498  0.81378107  0.81928254
   0.05174552  0.31340761  0.18017200
   0.05119537  0.31352188  0.68070613
   0.05141939  0.81313678  0.18025980
   0.05176612  0.81315590  0.68039655
   0.55248266  0.31295828  0.18030749
   0.55282327  0.31347091  0.68115147
   0.55272556  0.81214851  0.18049241
   0.55208227  0.81313543  0.68066332
   0.04814831  0.18406762  0.31962140
   0.04798558  0.18400720  0.82051417
   0.04783513  0.68390144  0.31997877
   0.04846136  0.68392781  0.82020639
   0.55177127  0.18301094  0.31728175
   0.54890396  0.18403401  0.82055962
   0.55144065  0.68225479  0.31786143
   0.54851343  0.68396700  0.82046246
   0.18329186  0.44666858  0.18402550
   0.18266305  0.44462199  0.68487159
   0.18302715  0.94399985  0.18432327
   0.18294388  0.94611624  0.68474878
   0.68324906  0.44454820  0.18439432
   0.68349197  0.44706220  0.68415822
   0.68368905  0.94601211  0.18398104
   0.68304069  0.94412607  0.68461193
   0.32083960  0.45070004  0.31424518
   0.32079692  0.45070802  0.81517390
   0.32077669  0.95026134  0.31425790
   0.32071368  0.94983858  0.81500645
   0.82036167  0.45060731  0.31406268
   0.82055070  0.45024179  0.81476352
   0.82082263  0.94969991  0.31407201
   0.82077700  0.95031347  0.81493288
   0.18202881  0.05151847  0.31622303
   0.18196395  0.05381829  0.81765258
   0.18193804  0.55425766  0.31669941
   0.18216810  0.55191825  0.81731328
   0.68227641  0.05358745  0.31729510
   0.68243373  0.05171625  0.81736857
   0.68223837  0.55170832  0.31657781
   0.68237511  0.55418571  0.81765520
   0.32003234  0.04842036  0.18338609
   0.31992351  0.04713712  0.68390129
   0.32017629  0.54824583  0.18319872
   0.32022719  0.54843605  0.68404808
   0.81993862  0.04784976  0.18349950
   0.82010270  0.04836804  0.68398482
   0.81940742  0.54848445  0.18375076
   0.82006970  0.54789431  0.68358942
   0.42959792  0.43402815  0.20024806
   0.42939752  0.43280236  0.70206034
   0.42884541  0.93274690  0.20052807
   0.42934233  0.93225076  0.70161420
   0.92837482  0.43255496  0.20116297
   0.92887633  0.43272906  0.70132169
   0.92907549  0.93245398  0.20094340
   0.92885978  0.93221407  0.70156402
   0.06629920  0.06746417  0.19015994
   0.06556232  0.06675631  0.68860651
   0.06544804  0.56703276  0.18800748
   0.06612898  0.56765681  0.69061649
   0.56599895  0.06501148  0.18654262
   0.56669140  0.06726698  0.69079970
   0.56740508  0.56630746  0.18915423
   0.56617970  0.56707105  0.68835965
   0.06574252  0.43412216  0.30274717
   0.06556142  0.43460400  0.80348900
   0.06573519  0.93419458  0.30290532
   0.06592134  0.93361779  0.80338165
   0.56663423  0.43524568  0.30341954
   0.56668379  0.43429544  0.80356367
   0.56618996  0.93369261  0.30370206
   0.56601636  0.93417208  0.80348277
   0.43070728  0.06518234  0.29933410
   0.43036740  0.06588804  0.79933837
   0.43099192  0.56575535  0.29929616
   0.43060313  0.56616502  0.79947822
   0.93012533  0.06599415  0.29876781
   0.93021436  0.06588237  0.79937490
   0.92982035  0.56611280  0.29902584
   0.92996871  0.56626068  0.79920807
   0.20242644  0.42822292  0.43133884
   0.20261334  0.42804432  0.93195304
   0.20248209  0.92718407  0.43108523
   0.20274943  0.92748516  0.93208526
   0.70320790  0.42821756  0.43155817
   0.70288205  0.42804093  0.93233592
   0.70330474  0.92711155  0.43172279
   0.70277492  0.92769318  0.93193080
   0.18674728  0.06626182  0.06745367
   0.18641610  0.06487194  0.56750464
   0.18703176  0.56609054  0.06733557
   0.18655937  0.56642755  0.56738013
   0.68737862  0.06595874  0.06720884
   0.68703743  0.06601917  0.56706765
   0.68710980  0.56612092  0.06770003
   0.68716522  0.56604356  0.56676908
   0.30313885  0.06578501  0.43488971
   0.30383383  0.06642003  0.93628058
   0.30398369  0.56690451  0.43566314
   0.30367865  0.56676072  0.93563539
   0.80389734  0.06642064  0.43566343
   0.80351609  0.06666775  0.93560498
   0.80338979  0.56695159  0.43487900
   0.80381264  0.56655731  0.93674111
   0.30096897  0.43110642  0.06433758
   0.30125885  0.43177849  0.56380960
   0.30127575  0.93095245  0.06381965
   0.30099483  0.93045655  0.56444625
   0.80101391  0.43154335  0.06425412
   0.80118846  0.43172026  0.56407537
   0.80098296  0.93073278  0.06434058
   0.80160641  0.93102842  0.56387090
   0.43343882  0.19894278  0.42901860
   0.43347213  0.20113972  0.92886380
   0.43258186  0.69884604  0.42969678
   0.43342441  0.70104446  0.92889864
   0.93294349  0.20114787  0.42832422
   0.93300770  0.20122936  0.92884770
   0.93282095  0.70099173  0.42837744
   0.93303757  0.70093529  0.92877548
   0.06429209  0.19286932  0.06995100
   0.06362079  0.19308027  0.56957401
   0.06399840  0.69299563  0.06951140
   0.06410382  0.69278189  0.56984313
   0.56439392  0.19300721  0.06950337
   0.56458429  0.19263173  0.57009967
   0.56476734  0.69230233  0.07001400
   0.56378535  0.69255436  0.56924951
   0.43982266  0.30277922  0.06832506
   0.44150625  0.30329794  0.56866776
   0.43983723  0.80228428  0.06863937
   0.44089890  0.80234416  0.56792879
   0.93936675  0.30253425  0.06865094
   0.93923609  0.30246823  0.56842256
   0.93920830  0.80207108  0.06834393
   0.93932902  0.80196316  0.56848062
   0.06276099  0.30158477  0.43070473
   0.06324523  0.30129925  0.93136336
   0.06308351  0.80113791  0.43104845
   0.06321154  0.80114122  0.93113500
   0.56558892  0.30380830  0.43228226
   0.56358544  0.30151181  0.93132471
   0.56480545  0.80306107  0.43271017
   0.56360464  0.80095073  0.93148131
   0.49907785  0.25132257  0.37366194
   0.49882044  0.75043309  0.37387769
 
 position of ions in cartesian coordinates  (Angst):
   1.34823278  1.40392665  1.36264030
   1.28554847  1.33896649 10.37983865
   1.30131075 10.37566834  1.30465435
   1.25565780 10.31269840 10.30884346
  10.34759264  1.36377691  1.30634210
  10.30558848  1.29550008 10.33463694
  10.31817432 10.32846896  1.24130805
  10.26123220 10.27336315 10.27127751
   7.64846529  7.65370434  1.28385265
   7.60633942  7.60845806 10.32534183
   7.60876803 16.62162472  1.22157034
   7.56112454 16.54583777 10.25712129
  16.63553286  7.61860275  1.24821695
  16.59027886  7.55016411 10.25855374
  16.60238031 16.57060148  1.18523491
  16.55838932 16.51173894 10.19460607
   7.67803141  1.22119859  7.60700550
   7.65389512  1.23398028 16.62146485
   7.64523427 10.20467357  7.55175994
   7.61531626 10.20319593 16.55861698
  16.69764768  1.25747882  7.55893819
  16.64261341  1.19591081 16.57290423
  16.64932874 10.22716481  7.49860760
  16.60198852 10.16423095 16.50927646
   1.33319986  7.61370689  7.69221544
   1.28807412  7.54527858 16.70266752
   1.29440669 16.56992562  7.62685854
   1.25439674 16.51040102 16.64215039
  10.37084287  7.64594723  7.64363939
  10.29676422  7.51051949 16.65985046
  10.33000753 16.59708779  7.58973902
  10.25014229 16.46772841 16.59042674
   5.72038142  5.80321824  5.77395889
   5.73039225  5.72150926 14.80940494
   5.67049253 14.76341400  5.72346417
   5.69677836 14.67870232 14.74492315
  14.77612595  5.75281689  5.73962263
  14.72910654  5.67920205 14.76057676
  14.74492146 14.70201492  5.68270170
  14.68479003 14.64228226 14.69359145
   3.05030034  3.12219719  5.77368966
   3.01111458  3.06427713 14.79538215
   3.01388847 12.09536278  5.71496289
   2.97305018 12.03595878 14.73077337
  12.13520431  3.07086250  5.71840948
  12.01548746  3.02836046 14.74724901
  12.09334572 12.03364036  5.66016076
  11.97696651 11.99354878 14.68404000
   3.11374244  5.72725853  3.03353459
   3.06396993  5.67414775 12.06518426
   3.07638660 14.69853548  2.97972773
   3.03103597 14.62322311 11.99039961
  12.13612295  5.70512854  2.99361463
  12.08236252  5.63510939 12.01497157
  12.09520544 14.64754150  2.92432981
  12.03678285 14.59767504 11.95508602
   5.80835016  3.06069476  3.13275957
   5.76337758  2.98469507 12.18525799
   5.76970388 12.02959136  3.08140525
   5.72635613 11.96712452 12.10426168
  14.81276960  3.02180724  3.09538031
  14.76053653  2.96291458 12.10610585
  14.76926152 11.98496258  3.02538564
  14.71861573 11.92519224 12.04754947
   2.07621783  4.31601804 17.96415401
   2.11149508  4.38460892  8.95654590
   2.03568789 13.28066013 17.90054862
   2.08325591 13.34411020  8.89388130
  11.07927414  4.28267259 17.91480872
  11.16880954  4.32250132  8.95415592
  11.04444755 13.23247592 17.85311518
  11.12670423 13.27823217  8.88919596
   8.93156828  2.12822393  4.31232688
   8.91210740  2.09339786 13.38200504
   8.91509734 11.08098351  4.24780160
   8.85973109 11.07760952 13.32262805
  17.94103799  2.11985662  4.30996152
  17.87919749  2.07175214 13.33633011
  17.88412112 11.10177040  4.25749550
  17.85204373 11.02820803 13.26300572
   8.98203402  6.68309027  4.35602023
   8.86056878 15.52556281 13.36327312
  17.87984393  6.52784349 13.37526011
  17.89319067 15.55019462  4.29746828
   4.44724076  8.91598965  6.65995617
   4.39039549  8.85503389 15.66150913
   4.46888221 -0.06388695  6.70016066
   4.36806112 17.80767561 15.61421797
  13.43675275  8.88041213  6.58849251
  13.40319701  8.81013212 15.63663213
  13.41900257 17.82580260  6.54952975
  13.42609116 -0.15942138 15.67527897
   2.04640773 17.80886168 13.33446296
   2.13127887  8.90827589  4.37560224
  11.10422421 17.82950888  4.26502829
  11.09246069  8.81050409 13.34738461
   6.74318169  4.47439892 -0.05213421
   6.65832684  4.43302561  8.99764476
   6.70578733 13.43681152 -0.11165434
   6.61431809 13.39457413  8.93292995
  15.73301673  4.43812289 -0.09646757
  15.68456283  4.37530072  8.89841773
  15.68705275 13.39010847 -0.16181101
  15.64376527 13.33064391  8.84072635
   8.90029521  6.56573289 13.42801444
   8.92705980 15.62563691  4.29930794
  17.92419622  6.58839286  4.35427107
  17.83953449 15.48451962 13.30729685
   4.38883025  8.91399770  2.14526660
   4.34911261  8.86847786 11.14605279
   4.36177005 17.88960800  2.06792035
   4.29924307 17.80239644 11.10071493
  13.39562376  8.89478689  2.08299163
  13.33511947  8.81721739 11.10327324
  13.34698234 17.83657027  2.03380913
  13.31227068 17.78689491 11.03133986
   4.43101827  2.18260079 -0.03482069
   4.35949936  2.09584917  8.96687441
   4.39254423 11.15127142 -0.09661817
   4.33911583 11.08759719  8.90142817
  13.42857132  2.14547634 -0.08129848
  13.38596689  2.07898879  8.91788319
  13.38915508 11.10232713 -0.13415611
  13.34066936 11.04386642  8.85295407
   2.15751468 -0.02568207  4.44922285
   2.06907472  8.89126908 13.40756645
  11.11337961 -0.12550634 13.42225775
  11.13863817  8.91279098  4.33013623
   6.67287589  8.90492065  4.39020354
   6.62602700  8.83620896 13.40474195
   6.62947616 17.86632216  4.32614414
   6.59048767 17.79497998 13.34179841
  15.66240082  8.86092588  4.33850621
  15.61703640  8.79548001 13.35003652
  15.63061484 17.82186170  4.27653753
  15.57891209 17.76162921 13.28896368
  -0.01631225  4.43481569  2.19270049
  -0.06837397  4.37377803 11.20196973
  -0.05638496 13.40169968  2.12931072
  -0.10619521 13.33672725 11.13658604
   8.98169298  4.39897282  2.13526330
   8.94117297  4.33084575 11.16890089
   8.94387988 13.35831571  2.07354440
   8.89564842 13.29914561 11.09549764
   8.86648440  4.34170193 15.66998764
   8.82860665 13.30840331 15.60792931
  17.89990071  4.36631610  6.60623128
  17.85428726  4.30496413 15.62090994
  17.86249157 13.33310657  6.54909448
  17.81420929 13.26780089 15.55753396
   4.41802544  6.64568340  8.92015071
   4.37787905  6.57435066 17.92293264
   4.38407486 15.60461753  8.84965172
   4.34076355 15.53518577 17.86456845
  13.43050195  6.60668358  8.86539929
  13.37575752  6.53594210 17.88054898
  13.39201506 15.55982377  8.80711762
  13.33447523 15.49900930 17.80965792
   0.16155974  0.17420372  0.15386132
   0.10396989  0.10498914  9.14610045
   0.11442903  9.14341466  0.08357419
   0.06598828  9.08583119  9.09125465
   9.15255627  0.13131750  0.09397499
   9.11401347  0.06689209  9.10119356
   9.12211962  9.10630013  0.04506427
   9.07433525  9.05163513  9.02656274
   4.42657758  4.42640989  4.44497577
   4.39294560  4.36051038 13.47431666
   4.40314667 13.38972235  4.39045104
   4.34330427 13.32942074 13.40251820
  13.44583734  4.39031887  4.40216547
  13.37881287  4.32477143 13.41575919
  13.39096622 13.34613544  4.34016460
  13.35071736 13.28482046 13.35212776
   3.19258927  3.19984401  8.03410289
   3.16466994  3.14247260 17.05486134
   3.17211396 12.18119329  7.97562248
   3.12408425 12.10904659 16.98374495
  12.22045469  3.16989086  7.98105707
  12.16017357  3.10419702 16.99966110
  12.17408764 12.12477826  7.91124704
  12.12563800 12.06283895 16.94502880
   5.60042284  5.66521750  8.01713848
   5.56730516  5.59077825 17.05182860
   5.56784461 14.62064493  7.96582355
   5.52851296 14.55379046 16.98528466
  14.60721946  5.61710374  7.98557249
  14.55892025  5.55297575 17.00010532
  14.56597820 14.56847764  7.92204026
  14.51750064 14.51049971 16.93670413
   5.67021633  3.25533881  0.93255094
   5.59257253  3.17002019  9.96142918
   5.63325884 12.22139449  0.87162735
   5.56094110 12.15442898  9.89873836
  14.66090943  3.21858376  0.88672539
  14.61019581  3.15890990  9.89120038
  14.61700248 12.17846806  0.82678420
  14.56805828 12.11551626  9.82504318
   3.26983828  5.73817219  0.79676394
   3.20695614  5.68221330  9.79655037
   3.23056635 14.70139134  0.73164578
   3.18004772 14.63936000  9.74025438
  12.26379422  5.70405975  0.74770011
  12.23220230  5.64902633  9.76337833
  12.22778419 14.66052809  0.68635323
  12.19096222 14.59978338  9.69517899
   8.03436863  3.31618223  3.16960136
   8.00301715  3.22440173 12.18642297
   8.00793693 12.26676293  3.11116422
   7.95231418 12.19770648 12.11210945
  17.03618564  3.25059095  3.11545739
  16.97976678  3.19319244 12.12711876
  16.98673519 12.22267156  3.05127717
  16.94598308 12.15341279 12.06202548
   7.99671158  5.58665533  5.61235172
   7.97430355  5.49803816 14.67519936
   7.94742528 14.53880670  5.56362095
   7.93056254 14.45664547 14.60830951
  17.00668520  5.52109978  5.60682988
  16.95689075  5.45565350 14.62252194
  16.96805655 14.48185856  5.54679735
  16.92117664 14.42052857 14.55855603
   0.88847175  5.59516787  3.20014364
   0.82922946  5.53422336 12.21408147
   0.84358373 14.55929223  3.13891556
   0.80051926 14.49662132 12.14562110
   9.89479401  5.54811920  3.15344937
   9.85151113  5.49421214 12.17282964
   9.86017299 14.50251957  3.09398228
   9.79922291 14.45728184 12.10127856
   0.82012395  3.25779306  5.72804432
   0.76782797  3.19363989 14.74842472
   0.77543398 12.22375983  5.67165645
   0.73738706 12.16118567 14.67996997
   9.87864201  3.19993686  5.63656924
   9.77738157  3.15512930 14.70003122
   9.83366259 12.15529416  5.58426080
   9.73133740 12.12293819 14.63545311
   3.24369191  7.97487132  3.23985928
   3.18317264  7.87513244 12.25969461
   3.20007493 16.89595108  3.18270810
   3.14908437 16.87089799 12.19439226
  12.23609340  7.89787875  3.19765373
  12.19100358  7.88001586 12.19734120
  12.20489884 16.89312433  3.12710857
  12.14403648 16.79629392 12.14305020
   5.70448647  8.02008250  5.57090887
   5.65434082  7.95714223 14.59191636
   5.66435314 16.98118467  5.50832407
   5.61389329 16.91054207 14.52614313
  14.68895769  7.97956511  5.51856250
  14.64303119  7.90993581 14.53549043
  14.65828371 16.93221945  5.45592428
  14.60804437 16.88015086 14.47563400
   3.23879290  0.87014315  5.67036068
   3.18802002  0.84825242 14.70010123
   3.19786473  9.88819378  5.61572876
   3.15283883  9.78316477 14.63133465
  12.23602114  0.86818785  5.64026425
  12.18970376  0.77163128 14.64608664
  12.19651964  9.80354183  5.56471173
  12.14939353  9.78486498 14.58806827
   5.73427176  0.82055826  3.26499140
   5.68307795  0.73451340 12.27872091
   5.69785812  9.78640823  3.19874977
   5.64938927  9.72673964 12.21829591
  14.72566164  0.77140169  3.21799643
  14.67923866  0.71765504 12.23093443
  14.67699842  9.75176475  3.15961829
  14.63968623  9.67817782 12.16100133
   7.67316118  7.72691545  3.50939747
   7.62018805  7.64174499 12.54648728
   7.62066410 16.67292403  3.45179981
   7.58024755 16.60087916 12.47565240
  16.64422946  7.66155520  3.47706085
  16.60393454  7.60164949 12.48412728
  16.61782636 16.62868530  3.41017534
  16.56461840 16.56135074 12.42568238
   1.16845179  1.18105943  3.40950973
   1.10612066  1.10564515 12.38597554
   1.11435376 10.14262645  3.30800971
   1.07700951 10.09046939 12.35912816
  10.15664165  1.09862795  3.29558674
  10.11921452  1.07552730 12.37617826
  10.14253898 10.09040518  3.27944177
  10.07123210 10.04132805 12.26943609
   1.11871639  7.74401124  5.39099088
   1.06606260  7.68960561 14.40858671
   1.07952865 16.71425932  5.33095519
   1.03358902 16.64086865 14.34386688
  10.12764308  7.72509665  5.35375195
  10.07930862  7.64505975 14.36074152
  10.08071083 16.66620514  5.29620358
  10.02828692 16.61187727 14.29649048
   7.71214291  1.09801743  5.34006787
   7.65668838  1.04773262 14.34436876
   7.67818657 10.07724699  5.27640925
   7.62185804 10.02163334 14.28395398
  16.69471049  1.07378217  5.28070656
  16.64697475  1.00872404 14.29592403
  16.65015557 10.04487007  5.22249297
  16.60350866  9.98451841 14.23002086
   3.56491005  7.61135858  7.69405592
   3.51893915  7.54509315 16.70940023
   3.52698224 16.56171945  7.62673879
   3.48238272 16.50400405 16.64896297
  12.57198639  7.57225979  7.64881139
  12.51677698  7.50604914 16.66715103
  12.53476342 16.52136020  7.58903016
  12.47588227 16.46883885 16.59703455
   3.34703030  1.16557108  1.18806543
   3.29189130  1.07768905 10.19347000
   3.31313710 10.13145959  1.12305707
   3.25532417 10.07456625 10.12814293
  12.35147546  1.12120202  1.13451430
  12.29606223  1.05936066 10.13627688
  12.30754455 10.09303839  1.08049074
  12.25935339 10.02879394 10.06800932
   5.40427728  1.10168482  7.79368497
   5.36730471  1.04987679 16.82286395
   5.38027415 10.09057149  7.74451449
   5.32551595 10.02504963 16.74834212
  14.41083590  1.07401608  7.75834592
  14.35467922  1.01551606 16.76157901
  14.36270814 10.05264677  7.68132736
  14.32087485  9.98233704 16.71914868
   5.37325501  7.70163306  1.07484912
   5.32918273  7.65076283 10.06950722
   5.33980122 16.66788080  1.00263586
   5.28543957 16.59595867 10.01828932
  14.36707957  7.67056362  1.02416837
  14.32093711  7.61077616 10.02518941
  14.32754286 16.62498341  0.96295520
  14.28949372 16.56732749  9.95867781
   7.73804675  3.48085889  7.65840998
   7.68920379  3.45731455 16.65962210
   7.68353928 12.44807307  7.60784408
   7.64931460 12.42457348 16.59739090
  16.72207613  3.48162542  7.59655829
  16.67388726  3.42004653 16.61024820
  16.68084414 12.44779576  7.53467299
  16.63541966 12.38374660 16.54610643
   1.13441051  3.44586427  1.22914751
   1.07307142  3.38677831 10.22667725
   1.09012679 12.41717649  1.15836859
   1.04272104 12.35032285 10.16863842
  10.12931754  3.40947197  1.17194059
  10.08342635  3.33967720 10.18698706
  10.09700384 12.36570282  1.11831311
  10.03011158 12.30742670 10.10888991
   7.88031470  5.38839903  1.14915452
   7.86123580  5.33455981 10.15937487
   7.84154949 14.34844823  1.09200038
   7.81142440 14.28655958 10.08337136
  16.86514379  5.34508501  1.10598052
  16.81353553  5.28097003 10.10616810
  16.82332550 14.30579591  1.03765030
  16.77620596 14.24086379 10.04439284
   1.06282467  5.35068122  7.71228161
   1.02220574  5.28246927 16.72841017
   1.02959171 14.31156533  7.65562075
   0.98259984 14.24863408 16.66144578
  10.10640104  5.35123378  7.69101489
  10.02135421  5.24734633 16.67853571
  10.05329075 14.30680541  7.63601660
   9.98269299 14.20622874 16.61854942
   8.92000315  4.42230723  6.64848129
   8.87638669 13.37531279  6.58962853
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  147511
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  147451
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  147454
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  147471

 maximum and minimum number of plane-waves per node :      3724     3667

 maximum number of plane-waves:    147511
 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  1387852. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      34516. kBytes
   fftplans  :      12547. kBytes
   grid      :      41628. kBytes
   one-center:        311. kBytes
   wavefun   :    1268850. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0004
 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       0.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          932 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.099
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0280: real time    0.0286


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


    POTLOK:  cpu time    0.9539: real time    0.9775
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  887.4291: real time  890.1063
    CORREC:  cpu time    0.0210: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time  888.9849: real time  891.6904

 eigenvalue-minimisations  : 29504
 total energy-change (2. order) : 0.3691478E+05  (-0.1532473E+06)
 number of electron    2882.0000000 magnetization       0.0000000
 augmentation part     2882.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -123248.74676645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12274.82980910
  PAW double counting   =    251504.31693145  -257004.48107767
  entropy T*S    EENTRO =        -0.10166345
  eigenvalues    EBANDS =     -2498.28379648
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     36914.78055402 eV

  energy without entropy =    36914.88221746  energy(sigma->0) =    36914.83138574


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




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


    TRIAL :  cpu time  849.4269: real time  851.5967
    CORREC:  cpu time    0.0240: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time  849.4849: real time  851.7477

 eigenvalue-minimisations  : 27904
 total energy-change (2. order) :-0.3355884E+05  (-0.3178710E+05)
 number of electron    2882.0000000 magnetization       0.0000000
 augmentation part     2882.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -123248.74676645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12274.82980910
  PAW double counting   =    251504.31693145  -257004.48107767
  entropy T*S    EENTRO =        -0.13390849
  eigenvalues    EBANDS =    -36057.08841532
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =      3355.94369013 eV

  energy without entropy =     3356.07759862  energy(sigma->0) =     3356.01064438


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




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


    TRIAL :  cpu time  981.8947: real time  984.3700
    CORREC:  cpu time    0.0240: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time  981.9407: real time  984.4491

 eigenvalue-minimisations  : 33520
 total energy-change (2. order) :-0.6148852E+04  (-0.6029054E+04)
 number of electron    2882.0000000 magnetization       0.0000000
 augmentation part     2882.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -123248.74676645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12274.82980910
  PAW double counting   =    251504.31693145  -257004.48107767
  entropy T*S    EENTRO =        -0.02099581
  eigenvalues    EBANDS =    -42206.05307486
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2792.90805673 eV

  energy without entropy =    -2792.88706092  energy(sigma->0) =    -2792.89755882


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




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


    TRIAL :  cpu time 1012.7550: real time 1015.3793
    CORREC:  cpu time    0.0260: real time    0.0258
    --------------------------------------------
      LOOP:  cpu time 1012.8100: real time 1015.4683

 eigenvalue-minimisations  : 34824
 total energy-change (2. order) :-0.5275407E+03  (-0.5197730E+03)
 number of electron    2882.0000000 magnetization       0.0000000
 augmentation part     2882.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -123248.74676645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12274.82980910
  PAW double counting   =    251504.31693145  -257004.48107767
  entropy T*S    EENTRO =        -0.13582443
  eigenvalues    EBANDS =    -42733.47890213
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -3320.44871262 eV

  energy without entropy =    -3320.31288818  energy(sigma->0) =    -3320.38080040


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




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


    TRIAL :  cpu time 1333.0533: real time 1336.0503
    CORREC:  cpu time    0.0250: real time    0.0263
    CHARGE:  cpu time   12.8001: real time   12.8468
    --------------------------------------------
      LOOP:  cpu time 1345.9074: real time 1348.9875

 eigenvalue-minimisations  : 48040
 total energy-change (2. order) :-0.3328216E+02  (-0.3256319E+02)
 number of electron    2881.9999657 magnetization      -0.0000013
 augmentation part      845.2823954 magnetization       0.1060480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -123248.74676645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12274.82980910
  PAW double counting   =    251504.31693145  -257004.48107767
  entropy T*S    EENTRO =        -0.14573413
  eigenvalues    EBANDS =    -42766.75115719
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -3353.73087737 eV

  energy without entropy =    -3353.58514324  energy(sigma->0) =    -3353.65801031


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




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


    POTLOK:  cpu time    0.8909: real time    0.8987
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  422.1738: real time  431.6162
    CORREC:  cpu time   85.3150: real time   90.8610
    CHARGE:  cpu time   12.5551: real time   12.5715
    --------------------------------------------
      LOOP:  cpu time  521.0358: real time  536.0959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2836773E+04  (-0.1246240E+04)
 number of electron    2881.9999663 magnetization      -0.0000015
 augmentation part      866.2940946 magnetization      -0.1642366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -121066.08579890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12695.03070077
  PAW double counting   =    292878.56366517  -298321.66044623
  entropy T*S    EENTRO =        -0.00000185
  eigenvalues    EBANDS =    -42589.90713775
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =      -516.95763356 eV

  energy without entropy =     -516.95763171  energy(sigma->0) =     -516.95763264


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




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


    POTLOK:  cpu time    0.8719: real time    0.8788
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  424.9144: real time  431.7674
    CORREC:  cpu time   90.1293: real time   91.2772
    CHARGE:  cpu time   12.5911: real time   12.6037
    --------------------------------------------
      LOOP:  cpu time  528.5856: real time  536.6500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1458764E+04  (-0.4483522E+03)
 number of electron    2881.9999676 magnetization      -0.0000016
 augmentation part      867.3281211 magnetization       0.0065083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -122917.62608370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12628.99452887
  PAW double counting   =    302545.67698068  -308939.38407108
  entropy T*S    EENTRO =        -0.00000026
  eigenvalues    EBANDS =    -41180.62961789
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -1975.72114744 eV

  energy without entropy =    -1975.72114718  energy(sigma->0) =    -1975.72114731


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




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


    POTLOK:  cpu time    0.8739: real time    0.8809
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  420.2851: real time  432.0170
    CORREC:  cpu time  331.2896: real time  361.8737
    CHARGE:  cpu time   12.5371: real time   12.5536
    --------------------------------------------
      LOOP:  cpu time  765.0597: real time  807.4412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4412869E+03  (-0.1421369E+02)
 number of electron    2881.9999684 magnetization      -0.0000015
 augmentation part      857.1111791 magnetization       0.0757238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -122054.87221445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12425.05382600
  PAW double counting   =    312215.49305302  -319240.84185062
  entropy T*S    EENTRO =        -0.05748407
  eigenvalues    EBANDS =    -41649.08794435
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2417.00801314 eV

  energy without entropy =    -2416.95052908  energy(sigma->0) =    -2416.97927111


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




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


    POTLOK:  cpu time    0.8769: real time    0.8832
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  420.4521: real time  432.0149
    CORREC:  cpu time   89.9373: real time   91.0671
    CHARGE:  cpu time   12.6861: real time   12.7400
    --------------------------------------------
      LOOP:  cpu time  524.0383: real time  536.8304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9164289E+02  (-0.5320817E+02)
 number of electron    2881.9999684 magnetization      -0.0000009
 augmentation part      854.9178556 magnetization       0.0493543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -122138.05776483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12371.98623249
  PAW double counting   =    316120.71981077  -322869.17973963
  entropy T*S    EENTRO =        -0.01548414
  eigenvalues    EBANDS =    -41881.30907866
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2508.65090642 eV

  energy without entropy =    -2508.63542228  energy(sigma->0) =    -2508.64316435


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




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


    POTLOK:  cpu time    0.8909: real time    0.8960
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  421.5539: real time  432.0697
    CORREC:  cpu time   89.8843: real time   91.0425
    CHARGE:  cpu time   12.6091: real time   12.6626
    --------------------------------------------
      LOOP:  cpu time  525.0112: real time  536.7854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5066768E+02  (-0.1695025E+02)
 number of electron    2881.9999685 magnetization      -0.0000014
 augmentation part      856.0658609 magnetization       0.0496373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -123416.61089944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12412.37050753
  PAW double counting   =    318611.15626725  -325121.02803067
  entropy T*S    EENTRO =        -0.02154545
  eigenvalues    EBANDS =    -40932.43806057
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2559.31858253 eV

  energy without entropy =    -2559.29703707  energy(sigma->0) =    -2559.30780980


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




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


    POTLOK:  cpu time    0.8749: real time    0.8808
    SETDIJ:  cpu time    0.0700: real time    0.0708
    TRIAL :  cpu time  424.4795: real time  431.7324
    CORREC:  cpu time   90.1743: real time   91.3315
    CHARGE:  cpu time   12.6501: real time   12.7023
    --------------------------------------------
      LOOP:  cpu time  528.2497: real time  536.7615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1698758E+02  (-0.2535217E+02)
 number of electron    2881.9999683 magnetization      -0.0000008
 augmentation part      860.5438336 magnetization      -0.0094165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -123917.80229733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12427.61999575
  PAW double counting   =    318863.23935516  -325332.13870014
  entropy T*S    EENTRO =        -0.03001087
  eigenvalues    EBANDS =    -40504.45009234
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2576.30616685 eV

  energy without entropy =    -2576.27615598  energy(sigma->0) =    -2576.29116141


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




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


    POTLOK:  cpu time    0.8769: real time    0.8830
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  424.5555: real time  431.8975
    CORREC:  cpu time   85.5900: real time   91.0237
    CHARGE:  cpu time   12.4211: real time   12.4805
    --------------------------------------------
      LOOP:  cpu time  523.5174: real time  536.3991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2085889E+02  (-0.9725075E+01)
 number of electron    2881.9999682 magnetization      -0.0000009
 augmentation part      861.6861637 magnetization      -0.0461703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124631.96723097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12439.65807329
  PAW double counting   =    317418.77706884  -323899.77514526
  entropy T*S    EENTRO =        -0.03813241
  eigenvalues    EBANDS =    -39811.07493261
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2597.16506006 eV

  energy without entropy =    -2597.12692765  energy(sigma->0) =    -2597.14599386


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




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


    POTLOK:  cpu time    0.8909: real time    0.8972
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  425.6533: real time  431.9270
    CORREC:  cpu time   85.7680: real time   91.2702
    CHARGE:  cpu time   12.6491: real time   12.6670
    --------------------------------------------
      LOOP:  cpu time  525.0342: real time  536.8768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7632131E+01  (-0.6815287E+01)
 number of electron    2881.9999683 magnetization      -0.0000007
 augmentation part      860.9417614 magnetization      -0.0611649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124597.46679682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12425.13887494
  PAW double counting   =    314484.25533220  -320936.87867490
  entropy T*S    EENTRO =        -0.03174309
  eigenvalues    EBANDS =    -39867.05491189
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2604.79719136 eV

  energy without entropy =    -2604.76544827  energy(sigma->0) =    -2604.78131982


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




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


    POTLOK:  cpu time    0.8729: real time    0.8804
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  426.2702: real time  432.0181
    CORREC:  cpu time   81.4826: real time   91.2863
    CHARGE:  cpu time   12.4551: real time   12.4768
    --------------------------------------------
      LOOP:  cpu time  521.1618: real time  536.7748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3714236E+01  (-0.2795215E+01)
 number of electron    2881.9999683 magnetization      -0.0000009
 augmentation part      860.0615582 magnetization      -0.0692389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124475.59973263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12420.63561965
  PAW double counting   =    313848.89327988  -320282.70943787
  entropy T*S    EENTRO =        -0.04514775
  eigenvalues    EBANDS =    -40006.94653033
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2608.51142688 eV

  energy without entropy =    -2608.46627913  energy(sigma->0) =    -2608.48885300


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




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


    POTLOK:  cpu time    0.8779: real time    0.8834
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  425.9972: real time  431.7234
    CORREC:  cpu time   85.6580: real time   91.0933
    CHARGE:  cpu time   12.4211: real time   12.4735
    --------------------------------------------
      LOOP:  cpu time  525.0382: real time  536.2879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3764982E+01  (-0.4058502E+01)
 number of electron    2881.9999683 magnetization      -0.0000008
 augmentation part      857.8866221 magnetization      -0.1009811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124314.66316782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12415.08150698
  PAW double counting   =    313006.92078203  -319419.83156619
  entropy T*S    EENTRO =        -0.05301482
  eigenvalues    EBANDS =    -40186.98593354
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2612.27640879 eV

  energy without entropy =    -2612.22339397  energy(sigma->0) =    -2612.24990138


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




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


    POTLOK:  cpu time    0.8769: real time    0.8817
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  420.8080: real time  432.0302
    CORREC:  cpu time   85.6920: real time   91.0813
    CHARGE:  cpu time   12.4801: real time   12.4971
    --------------------------------------------
      LOOP:  cpu time  519.9380: real time  536.6621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3928312E+01  (-0.7087790E+00)
 number of electron    2881.9999683 magnetization      -0.0000007
 augmentation part      857.8801782 magnetization      -0.1061260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -123917.47372785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12400.92215776
  PAW double counting   =    310633.37268530  -317000.73814093
  entropy T*S    EENTRO =        -0.04975585
  eigenvalues    EBANDS =    -40619.48179777
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2616.20472078 eV

  energy without entropy =    -2616.15496493  energy(sigma->0) =    -2616.17984286


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




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


    POTLOK:  cpu time    0.8889: real time    0.8945
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  473.4920: real time  487.3125
    CORREC:  cpu time   82.6734: real time   92.4583
    CHARGE:  cpu time   12.4681: real time   12.4841
    --------------------------------------------
      LOOP:  cpu time  569.6144: real time  593.2720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4020536E+00  (-0.8224437E+00)
 number of electron    2881.9999683 magnetization      -0.0000008
 augmentation part      858.3155114 magnetization      -0.1073070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -123911.65194221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12400.55051950
  PAW double counting   =    310382.95891251  -316754.27511664
  entropy T*S    EENTRO =        -0.04790059
  eigenvalues    EBANDS =    -40621.38650926
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2616.60677443 eV

  energy without entropy =    -2616.55887384  energy(sigma->0) =    -2616.58282413


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




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


    POTLOK:  cpu time    0.8749: real time    0.8823
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  426.5612: real time  432.2962
    CORREC:  cpu time   83.9622: real time   91.1898
    CHARGE:  cpu time   12.4401: real time   12.4929
    --------------------------------------------
      LOOP:  cpu time  523.9224: real time  536.9743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020468E+01  (-0.5270470E+00)
 number of electron    2881.9999682 magnetization      -0.0000009
 augmentation part      858.7232354 magnetization      -0.1042721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -123970.07741066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12402.51395616
  PAW double counting   =    310148.24042447  -316540.03197159
  entropy T*S    EENTRO =        -0.04674400
  eigenvalues    EBANDS =    -40545.47145796
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2617.62724266 eV

  energy without entropy =    -2617.58049866  energy(sigma->0) =    -2617.60387066


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




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


    POTLOK:  cpu time    0.8759: real time    0.8825
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  426.6881: real time  431.9447
    CORREC:  cpu time   81.4886: real time   91.2673
    CHARGE:  cpu time   12.4841: real time   12.5004
    --------------------------------------------
      LOOP:  cpu time  521.6207: real time  536.7081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3140992E+00  (-0.5339632E+00)
 number of electron    2881.9999681 magnetization      -0.0000008
 augmentation part      859.5910669 magnetization      -0.1006113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124028.85036028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12404.86006599
  PAW double counting   =    310152.33370320  -316558.94504649
  entropy T*S    EENTRO =        -0.04995911
  eigenvalues    EBANDS =    -40474.54007776
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2617.94134184 eV

  energy without entropy =    -2617.89138273  energy(sigma->0) =    -2617.91636229


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




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


    POTLOK:  cpu time    0.8789: real time    0.8843
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  420.9940: real time  432.0604
    CORREC:  cpu time   85.5570: real time   91.1091
    CHARGE:  cpu time   12.7391: real time   12.7937
    --------------------------------------------
      LOOP:  cpu time  520.2539: real time  536.9627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5369490E+00  (-0.2838241E+00)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      859.8424749 magnetization      -0.1013486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124157.00063670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.25392744
  PAW double counting   =    310247.64719380  -316683.55104720
  entropy T*S    EENTRO =        -0.05290470
  eigenvalues    EBANDS =    -40323.02488655
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2618.47829081 eV

  energy without entropy =    -2618.42538610  energy(sigma->0) =    -2618.45183845


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




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


    POTLOK:  cpu time    0.8769: real time    0.8824
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  425.6423: real time  431.9368
    CORREC:  cpu time   85.7260: real time   91.2877
    CHARGE:  cpu time   12.7561: real time   12.7715
    --------------------------------------------
      LOOP:  cpu time  525.0842: real time  536.9951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2509580E+00  (-0.2924724E+00)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      859.7864111 magnetization      -0.1028950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124192.92498483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.96779537
  PAW double counting   =    310260.14209971  -316704.09225655
  entropy T*S    EENTRO =        -0.05342798
  eigenvalues    EBANDS =    -40281.01611534
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2618.72924883 eV

  energy without entropy =    -2618.67582085  energy(sigma->0) =    -2618.70253484


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




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


    POTLOK:  cpu time    0.8759: real time    0.8836
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  420.5671: real time  432.1414
    CORREC:  cpu time   85.5160: real time   91.0019
    CHARGE:  cpu time   12.7051: real time   12.7374
    --------------------------------------------
      LOOP:  cpu time  519.7480: real time  536.8770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953737E+00  (-0.2609257E+00)
 number of electron    2881.9999681 magnetization      -0.0000008
 augmentation part      859.6232118 magnetization      -0.1038705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124169.06870265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12412.51307402
  PAW double counting   =    310103.72924522  -316543.56887299
  entropy T*S    EENTRO =        -0.05289969
  eigenvalues    EBANDS =    -40309.82305571
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.02462258 eV

  energy without entropy =    -2618.97172288  energy(sigma->0) =    -2618.99817273


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




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


    POTLOK:  cpu time    0.8759: real time    0.8823
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  420.7180: real time  432.1119
    CORREC:  cpu time   85.4650: real time   90.8901
    CHARGE:  cpu time   12.6261: real time   12.6435
    --------------------------------------------
      LOOP:  cpu time  519.7690: real time  536.6432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913483E+00  (-0.1862925E+00)
 number of electron    2881.9999681 magnetization      -0.0000008
 augmentation part      859.3650268 magnetization      -0.1061811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124129.74424036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12412.28274921
  PAW double counting   =    309943.82534085  -316376.53629108
  entropy T*S    EENTRO =        -0.05569613
  eigenvalues    EBANDS =    -40356.23774734
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.21597091 eV

  energy without entropy =    -2619.16027478  energy(sigma->0) =    -2619.18812284


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




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


    POTLOK:  cpu time    0.8929: real time    0.8995
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  424.9874: real time  431.7860
    CORREC:  cpu time   85.8649: real time   91.2599
    CHARGE:  cpu time   12.5661: real time   12.6112
    --------------------------------------------
      LOOP:  cpu time  524.3943: real time  536.6703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1850217E+00  (-0.9915213E-01)
 number of electron    2881.9999681 magnetization      -0.0000008
 augmentation part      859.2282020 magnetization      -0.1068388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124083.91303153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.22488133
  PAW double counting   =    309807.69711943  -316231.44009467
  entropy T*S    EENTRO =        -0.05726884
  eigenvalues    EBANDS =    -40410.16128859
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.40099265 eV

  energy without entropy =    -2619.34372381  energy(sigma->0) =    -2619.37235823


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




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


    POTLOK:  cpu time    0.8979: real time    0.9029
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  426.1822: real time  431.8935
    CORREC:  cpu time   89.7444: real time   90.9008
    CHARGE:  cpu time   12.5491: real time   12.6033
    --------------------------------------------
      LOOP:  cpu time  529.4555: real time  536.4134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012420E+00  (-0.9178578E-01)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      859.0893063 magnetization      -0.1064465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124068.31019228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.43532531
  PAW double counting   =    309783.09907255  -316203.14167582
  entropy T*S    EENTRO =        -0.05679150
  eigenvalues    EBANDS =    -40428.77461304
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.50223462 eV

  energy without entropy =    -2619.44544312  energy(sigma->0) =    -2619.47383887


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




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


    POTLOK:  cpu time    0.8779: real time    0.8833
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  425.6013: real time  431.9108
    CORREC:  cpu time   85.3970: real time   90.8814
    CHARGE:  cpu time   12.5461: real time   12.5945
    --------------------------------------------
      LOOP:  cpu time  524.5073: real time  536.3843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9260172E-01  (-0.1225244E+00)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.9004747 magnetization      -0.1059049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124062.26887079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.43795297
  PAW double counting   =    309809.15210082  -316226.53386202
  entropy T*S    EENTRO =        -0.05493767
  eigenvalues    EBANDS =    -40436.57248334
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.59483634 eV

  energy without entropy =    -2619.53989867  energy(sigma->0) =    -2619.56736750


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




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


    POTLOK:  cpu time    0.8789: real time    0.8845
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  485.0313: real time  493.9344
    CORREC:  cpu time   81.0977: real time   90.8791
    CHARGE:  cpu time   12.3871: real time   12.4379
    --------------------------------------------
      LOOP:  cpu time  579.4779: real time  598.2512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1242585E+00  (-0.8593110E-01)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.7692866 magnetization      -0.1060979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124071.76999061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12407.97535643
  PAW double counting   =    309917.12461490  -316332.18827231
  entropy T*S    EENTRO =        -0.05576028
  eigenvalues    EBANDS =    -40428.05298309
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.71909484 eV

  energy without entropy =    -2619.66333455  energy(sigma->0) =    -2619.69121469


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




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


    POTLOK:  cpu time    0.8799: real time    0.8848
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  421.4209: real time  431.9792
    CORREC:  cpu time   85.1861: real time   90.7028
    CHARGE:  cpu time   12.5491: real time   12.5987
    --------------------------------------------
      LOOP:  cpu time  520.1219: real time  536.2807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8200750E-01  (-0.8328741E-01)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.6362419 magnetization      -0.1062840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124086.48696491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12407.13827263
  PAW double counting   =    310015.34030010  -316428.83432531
  entropy T*S    EENTRO =        -0.05969317
  eigenvalues    EBANDS =    -40414.14974207
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.80110233 eV

  energy without entropy =    -2619.74140916  energy(sigma->0) =    -2619.77125575


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




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


    POTLOK:  cpu time    0.8759: real time    0.8825
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  424.7674: real time  432.0665
    CORREC:  cpu time   85.6530: real time   91.1575
    CHARGE:  cpu time   12.5601: real time   12.5746
    --------------------------------------------
      LOOP:  cpu time  523.9413: real time  536.7941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8350657E-01  (-0.3518672E-01)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.5622795 magnetization      -0.1068730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124106.23581563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12406.75927631
  PAW double counting   =    310119.56941577  -316530.72899189
  entropy T*S    EENTRO =        -0.06056148
  eigenvalues    EBANDS =    -40396.43591780
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.88460890 eV

  energy without entropy =    -2619.82404742  energy(sigma->0) =    -2619.85432816


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




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


    POTLOK:  cpu time    0.8759: real time    0.8824
    SETDIJ:  cpu time    0.0700: real time    0.0708
    TRIAL :  cpu time  420.9520: real time  431.9922
    CORREC:  cpu time   85.3170: real time   90.8152
    CHARGE:  cpu time   12.5481: real time   12.5645
    --------------------------------------------
      LOOP:  cpu time  519.7720: real time  536.3638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3547333E-01  (-0.3578340E-01)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.4746321 magnetization      -0.1091951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124115.17365855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12406.96467370
  PAW double counting   =    310153.88213313  -316562.69066516
  entropy T*S    EENTRO =        -0.06039849
  eigenvalues    EBANDS =    -40390.08912139
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.92008223 eV

  energy without entropy =    -2619.85968374  energy(sigma->0) =    -2619.88988299


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




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


    POTLOK:  cpu time    0.8759: real time    0.8826
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  424.8814: real time  431.6040
    CORREC:  cpu time   85.1411: real time   91.1348
    CHARGE:  cpu time   12.4991: real time   12.5503
    --------------------------------------------
      LOOP:  cpu time  523.4794: real time  536.2835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3657236E-01  (-0.4351147E-01)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.3528605 magnetization      -0.1123559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124123.08042889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12407.51366163
  PAW double counting   =    310165.50282170  -316570.63030690
  entropy T*S    EENTRO =        -0.06107688
  eigenvalues    EBANDS =    -40386.44912116
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.95665459 eV

  energy without entropy =    -2619.89557771  energy(sigma->0) =    -2619.92611615


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




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


    POTLOK:  cpu time    0.8769: real time    0.8839
    SETDIJ:  cpu time    0.0720: real time    0.0711
    TRIAL :  cpu time  422.1828: real time  432.2525
    CORREC:  cpu time   85.4600: real time   90.9718
    CHARGE:  cpu time   12.5661: real time   12.6139
    --------------------------------------------
      LOOP:  cpu time  521.1738: real time  536.8376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4336950E-01  (-0.1925692E-01)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.3043409 magnetization      -0.1129950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124130.77067564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.39666676
  PAW double counting   =    310155.79766009  -316555.36738645
  entropy T*S    EENTRO =        -0.06199048
  eigenvalues    EBANDS =    -40385.24232948
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.00002408 eV

  energy without entropy =    -2619.93803361  energy(sigma->0) =    -2619.96902885


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




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


    POTLOK:  cpu time    0.8799: real time    0.8852
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  422.4698: real time  431.9409
    CORREC:  cpu time   81.0477: real time   90.8206
    CHARGE:  cpu time   12.4221: real time   12.4749
    --------------------------------------------
      LOOP:  cpu time  516.9034: real time  536.2347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2028247E-01  (-0.1769015E-01)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.2658193 magnetization      -0.1130284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124132.67987423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.68044713
  PAW double counting   =    310146.60054592  -316544.14613745
  entropy T*S    EENTRO =        -0.06286883
  eigenvalues    EBANDS =    -40385.66041497
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.02030655 eV

  energy without entropy =    -2619.95743772  energy(sigma->0) =    -2619.98887214


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




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


    POTLOK:  cpu time    0.8819: real time    0.8890
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  421.2330: real time  432.2879
    CORREC:  cpu time   89.7174: real time   90.8495
    CHARGE:  cpu time   12.5301: real time   12.5638
    --------------------------------------------
      LOOP:  cpu time  524.4363: real time  536.7099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1787745E-01  (-0.1164463E-01)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.2445566 magnetization      -0.1131545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124133.10244340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.67929462
  PAW double counting   =    310133.97677152  -316530.63931393
  entropy T*S    EENTRO =        -0.06256725
  eigenvalues    EBANDS =    -40386.13674150
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.03818400 eV

  energy without entropy =    -2619.97561676  energy(sigma->0) =    -2620.00690038


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




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


    POTLOK:  cpu time    0.8749: real time    0.8830
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  428.8948: real time  431.9710
    CORREC:  cpu time   89.8873: real time   91.0204
    CHARGE:  cpu time   12.5461: real time   12.5623
    --------------------------------------------
      LOOP:  cpu time  532.2771: real time  536.5515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279969E-01  (-0.1473989E-01)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.2185140 magnetization      -0.1127414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124133.16671733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.52122706
  PAW double counting   =    310126.50163497  -316523.22396180
  entropy T*S    EENTRO =        -0.06184688
  eigenvalues    EBANDS =    -40385.86771685
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.05098369 eV

  energy without entropy =    -2619.98913681  energy(sigma->0) =    -2620.02006025


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




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


    POTLOK:  cpu time    0.8759: real time    0.8829
    SETDIJ:  cpu time    0.0710: real time    0.0708
    TRIAL :  cpu time  426.0862: real time  431.8431
    CORREC:  cpu time   81.2606: real time   91.0344
    CHARGE:  cpu time   12.4241: real time   12.4851
    --------------------------------------------
      LOOP:  cpu time  520.7188: real time  536.3584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1416828E-01  (-0.8240850E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.2036468 magnetization      -0.1121872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124132.45179330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.18944199
  PAW double counting   =    310118.32489603  -316515.63144948
  entropy T*S    EENTRO =        -0.06221176
  eigenvalues    EBANDS =    -40385.68151785
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.06515198 eV

  energy without entropy =    -2620.00294021  energy(sigma->0) =    -2620.03404609


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




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


    POTLOK:  cpu time    0.8829: real time    0.8882
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  421.5429: real time  432.1636
    CORREC:  cpu time   85.1970: real time   90.6827
    CHARGE:  cpu time   12.6671: real time   12.6848
    --------------------------------------------
      LOOP:  cpu time  520.3639: real time  536.5339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9507260E-02  (-0.7149320E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.1795699 magnetization      -0.1114769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124131.19930986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.01658261
  PAW double counting   =    310114.68650804  -316512.27353131
  entropy T*S    EENTRO =        -0.06322563
  eigenvalues    EBANDS =    -40386.48981446
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.07465924 eV

  energy without entropy =    -2620.01143361  energy(sigma->0) =    -2620.04304642


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




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


    POTLOK:  cpu time    0.8799: real time    0.8855
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  426.4322: real time  432.2270
    CORREC:  cpu time   81.3106: real time   91.0898
    CHARGE:  cpu time   12.4471: real time   12.5023
    --------------------------------------------
      LOOP:  cpu time  521.1548: real time  536.8186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7033460E-02  (-0.4817773E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.1607617 magnetization      -0.1110799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124128.55269224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12407.84768750
  PAW double counting   =    310110.42638362  -316508.07255581
  entropy T*S    EENTRO =        -0.06364304
  eigenvalues    EBANDS =    -40388.91440765
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.08169269 eV

  energy without entropy =    -2620.01804965  energy(sigma->0) =    -2620.04987117


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




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


    POTLOK:  cpu time    0.8759: real time    0.8835
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  426.2872: real time  431.9998
    CORREC:  cpu time   81.2297: real time   91.0465
    CHARGE:  cpu time   12.4311: real time   12.4851
    --------------------------------------------
      LOOP:  cpu time  520.9088: real time  536.5289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5213242E-02  (-0.6097327E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.1221602 magnetization      -0.1100652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124126.63602662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12407.79062651
  PAW double counting   =    310108.17430985  -316505.62553717
  entropy T*S    EENTRO =        -0.06368899
  eigenvalues    EBANDS =    -40390.97375298
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.08690594 eV

  energy without entropy =    -2620.02321695  energy(sigma->0) =    -2620.05506144


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




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


    POTLOK:  cpu time    0.8729: real time    0.8813
    SETDIJ:  cpu time    0.0720: real time    0.0710
    TRIAL :  cpu time  427.3240: real time  431.9725
    CORREC:  cpu time   81.0257: real time   90.8299
    CHARGE:  cpu time   12.5261: real time   12.5832
    --------------------------------------------
      LOOP:  cpu time  521.8247: real time  536.3804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6084304E-02  (-0.8566623E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0739734 magnetization      -0.1084924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124123.16865385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12407.81881406
  PAW double counting   =    310106.86951324  -316503.52132720
  entropy T*S    EENTRO =        -0.06397900
  eigenvalues    EBANDS =    -40395.27476503
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.09299024 eV

  energy without entropy =    -2620.02901125  energy(sigma->0) =    -2620.06100074


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




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


    POTLOK:  cpu time    0.8919: real time    0.8985
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  422.6707: real time  432.0960
    CORREC:  cpu time   81.0547: real time   90.9126
    CHARGE:  cpu time   12.4691: real time   12.5171
    --------------------------------------------
      LOOP:  cpu time  517.1594: real time  536.5378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8403327E-02  (-0.4292640E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0540165 magnetization      -0.1076042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124119.65148314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12407.92581276
  PAW double counting   =    310110.35051635  -316505.93716277
  entropy T*S    EENTRO =        -0.06444614
  eigenvalues    EBANDS =    -40399.97221528
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.10139357 eV

  energy without entropy =    -2620.03694743  energy(sigma->0) =    -2620.06917050


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




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


    POTLOK:  cpu time    0.8989: real time    0.9053
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  426.2302: real time  432.0867
    CORREC:  cpu time   85.4150: real time   90.9892
    CHARGE:  cpu time   13.3450: real time   13.3947
    --------------------------------------------
      LOOP:  cpu time  525.9710: real time  537.4895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4325190E-02  (-0.3004129E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0481624 magnetization      -0.1071221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124119.97104410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.03964185
  PAW double counting   =    310121.20477247  -316516.44633440
  entropy T*S    EENTRO =        -0.06485737
  eigenvalues    EBANDS =    -40400.11542595
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.10571876 eV

  energy without entropy =    -2620.04086139  energy(sigma->0) =    -2620.07329007


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




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


    POTLOK:  cpu time    0.9079: real time    0.9138
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  428.7048: real time  439.2801
    CORREC:  cpu time   85.1361: real time   90.6608
    CHARGE:  cpu time   12.6101: real time   12.6235
    --------------------------------------------
      LOOP:  cpu time  527.4448: real time  543.5927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3037080E-02  (-0.4023987E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0482709 magnetization      -0.1064244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124122.34894569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.14809495
  PAW double counting   =    310136.87691002  -316532.19120159
  entropy T*S    EENTRO =        -0.06554123
  eigenvalues    EBANDS =    -40397.77587367
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.10875584 eV

  energy without entropy =    -2620.04321461  energy(sigma->0) =    -2620.07598522


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




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


    POTLOK:  cpu time    0.8919: real time    0.8980
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  419.9212: real time  431.9425
    CORREC:  cpu time   85.2670: real time   90.6901
    CHARGE:  cpu time   12.4051: real time   12.4260
    --------------------------------------------
      LOOP:  cpu time  518.5682: real time  536.0703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4018803E-02  (-0.1871609E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0483879 magnetization      -0.1064532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.45264929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.31210403
  PAW double counting   =    310166.33843186  -316562.08871768
  entropy T*S    EENTRO =        -0.06552143
  eigenvalues    EBANDS =    -40392.40351985
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.11277464 eV

  energy without entropy =    -2620.04725321  energy(sigma->0) =    -2620.08001392


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




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


    POTLOK:  cpu time    0.8769: real time    0.8840
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  423.3306: real time  432.3793
    CORREC:  cpu time   85.3590: real time   90.7565
    CHARGE:  cpu time   12.4101: real time   12.4614
    --------------------------------------------
      LOOP:  cpu time  522.0636: real time  536.5976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1985496E-02  (-0.2808642E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0482362 magnetization      -0.1071195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.41886427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.29801677
  PAW double counting   =    310166.50899254  -316562.28699762
  entropy T*S    EENTRO =        -0.06545025
  eigenvalues    EBANDS =    -40392.39750364
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.11476014 eV

  energy without entropy =    -2620.04930989  energy(sigma->0) =    -2620.08203501


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




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


    POTLOK:  cpu time    0.8789: real time    0.8852
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  424.8424: real time  432.1165
    CORREC:  cpu time   89.7154: real time   90.8283
    CHARGE:  cpu time   12.5721: real time   12.6236
    --------------------------------------------
      LOOP:  cpu time  528.0987: real time  536.5766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2623672E-02  (-0.3143560E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0434637 magnetization      -0.1080386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.65137019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24418459
  PAW double counting   =    310167.15616500  -316563.01777095
  entropy T*S    EENTRO =        -0.06651028
  eigenvalues    EBANDS =    -40392.03025953
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.11738381 eV

  energy without entropy =    -2620.05087352  energy(sigma->0) =    -2620.08412867


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




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


    POTLOK:  cpu time    0.8799: real time    0.8865
    SETDIJ:  cpu time    0.0720: real time    0.0711
    TRIAL :  cpu time  424.3675: real time  432.1513
    CORREC:  cpu time   89.6734: real time   90.8274
    CHARGE:  cpu time   12.5721: real time   12.6071
    --------------------------------------------
      LOOP:  cpu time  527.5798: real time  536.5877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1887701E-02  (-0.2499501E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0388715 magnetization      -0.1087276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.58145429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.17158378
  PAW double counting   =    310166.88166605  -316562.72823349
  entropy T*S    EENTRO =        -0.06701699
  eigenvalues    EBANDS =    -40392.04344080
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.11927151 eV

  energy without entropy =    -2620.05225452  energy(sigma->0) =    -2620.08576301


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




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


    POTLOK:  cpu time    0.8799: real time    0.8859
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  421.7269: real time  432.7314
    CORREC:  cpu time   81.0307: real time   90.8063
    CHARGE:  cpu time   12.4311: real time   12.4800
    --------------------------------------------
      LOOP:  cpu time  516.1515: real time  537.0174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387734E-02  (-0.2749335E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0364806 magnetization      -0.1086901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.54105209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.13239301
  PAW double counting   =    310166.36317431  -316562.15054673
  entropy T*S    EENTRO =        -0.06662589
  eigenvalues    EBANDS =    -40392.10472827
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12065924 eV

  energy without entropy =    -2620.05403335  energy(sigma->0) =    -2620.08734630


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




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


    POTLOK:  cpu time    0.8779: real time    0.8848
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  426.4372: real time  432.1805
    CORREC:  cpu time   90.0173: real time   91.1481
    CHARGE:  cpu time   12.6501: real time   12.6654
    --------------------------------------------
      LOOP:  cpu time  530.0574: real time  536.9938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2758559E-02  (-0.1176165E-02)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0343620 magnetization      -0.1085454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.39187569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.15130594
  PAW double counting   =    310165.84045243  -316561.53180538
  entropy T*S    EENTRO =        -0.06662483
  eigenvalues    EBANDS =    -40392.37198673
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12341780 eV

  energy without entropy =    -2620.05679297  energy(sigma->0) =    -2620.09010539


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




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


    POTLOK:  cpu time    0.8759: real time    0.8834
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  426.5342: real time  432.2039
    CORREC:  cpu time   81.1977: real time   90.9885
    CHARGE:  cpu time   12.4491: real time   12.5067
    --------------------------------------------
      LOOP:  cpu time  521.1298: real time  536.6872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7578587E-03  (-0.8701004E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0336342 magnetization      -0.1084774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.20611606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.17425662
  PAW double counting   =    310165.51530091  -316561.11012473
  entropy T*S    EENTRO =        -0.06683558
  eigenvalues    EBANDS =    -40392.67798507
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12417566 eV

  energy without entropy =    -2620.05734008  energy(sigma->0) =    -2620.09075787


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




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


    POTLOK:  cpu time    0.8769: real time    0.8823
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  420.0301: real time  432.5337
    CORREC:  cpu time   85.2190: real time   90.6260
    CHARGE:  cpu time   12.4921: real time   12.5483
    --------------------------------------------
      LOOP:  cpu time  518.6991: real time  536.7022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5410376E-03  (-0.6216350E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0332489 magnetization      -0.1083860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.23797560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.18867231
  PAW double counting   =    310165.68810455  -316561.24015641
  entropy T*S    EENTRO =        -0.06690823
  eigenvalues    EBANDS =    -40392.70364349
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12471670 eV

  energy without entropy =    -2620.05780847  energy(sigma->0) =    -2620.09126258


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




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


    POTLOK:  cpu time    0.8779: real time    0.8837
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  426.3792: real time  432.1639
    CORREC:  cpu time   85.4270: real time   90.9539
    CHARGE:  cpu time   12.5841: real time   12.5972
    --------------------------------------------
      LOOP:  cpu time  525.3521: real time  536.7148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2990264E-03  (-0.6039688E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0330490 magnetization      -0.1083165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.27541933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.20118608
  PAW double counting   =    310165.97250896  -316561.49344049
  entropy T*S    EENTRO =        -0.06698940
  eigenvalues    EBANDS =    -40392.71006022
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12501573 eV

  energy without entropy =    -2620.05802632  energy(sigma->0) =    -2620.09152102


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time    0.8839: real time    0.8909
    SETDIJ:  cpu time    0.0720: real time    0.0714
    TRIAL :  cpu time  427.1211: real time  431.9403
    CORREC:  cpu time   85.5230: real time   91.0759
    CHARGE:  cpu time   12.6111: real time   12.6226
    --------------------------------------------
      LOOP:  cpu time  526.2140: real time  536.6457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2684526E-03  (-0.5934460E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0329531 magnetization      -0.1082472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.32257630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.21136362
  PAW double counting   =    310166.32869107  -316561.82774262
  entropy T*S    EENTRO =        -0.06706665
  eigenvalues    EBANDS =    -40392.69514807
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12528418 eV

  energy without entropy =    -2620.05821753  energy(sigma->0) =    -2620.09175086


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time    0.8769: real time    0.8827
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  420.5971: real time  432.1626
    CORREC:  cpu time   89.8393: real time   90.9997
    CHARGE:  cpu time   12.5811: real time   12.5933
    --------------------------------------------
      LOOP:  cpu time  523.9953: real time  536.7602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2505999E-03  (-0.5915479E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0329070 magnetization      -0.1081922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.36871680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.21941562
  PAW double counting   =    310166.72041614  -316562.20439080
  entropy T*S    EENTRO =        -0.06714634
  eigenvalues    EBANDS =    -40392.67230981
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12553478 eV

  energy without entropy =    -2620.05838844  energy(sigma->0) =    -2620.09196161


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time    0.8929: real time    0.8989
    SETDIJ:  cpu time    0.0700: real time    0.0713
    TRIAL :  cpu time  426.8431: real time  432.0104
    CORREC:  cpu time   80.9087: real time   90.6556
    CHARGE:  cpu time   12.5081: real time   12.5557
    --------------------------------------------
      LOOP:  cpu time  521.2468: real time  536.2387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2375356E-03  (-0.5852069E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0329042 magnetization      -0.1081416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.41172837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.22561198
  PAW double counting   =    310167.11581142  -316562.58949208
  entropy T*S    EENTRO =        -0.06722804
  eigenvalues    EBANDS =    -40392.64594645
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12577231 eV

  energy without entropy =    -2620.05854428  energy(sigma->0) =    -2620.09215830


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8861
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  426.6981: real time  432.4597
    CORREC:  cpu time   80.9567: real time   90.7085
    CHARGE:  cpu time   12.4731: real time   12.5197
    --------------------------------------------
      LOOP:  cpu time  521.0938: real time  536.6880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2287439E-03  (-0.5839632E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0329161 magnetization      -0.1081029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.44582158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.23040026
  PAW double counting   =    310167.50079072  -316562.96801455
  entropy T*S    EENTRO =        -0.06731052
  eigenvalues    EBANDS =    -40392.62324537
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12600106 eV

  energy without entropy =    -2620.05869054  energy(sigma->0) =    -2620.09234580


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8884
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  426.9191: real time  432.2152
    CORREC:  cpu time   85.4220: real time   90.9194
    CHARGE:  cpu time   12.6321: real time   12.6476
    --------------------------------------------
      LOOP:  cpu time  525.9320: real time  536.7809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2207067E-03  (-0.5774054E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0329393 magnetization      -0.1080672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.47529411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.23399439
  PAW double counting   =    310167.85544726  -316563.31889206
  entropy T*S    EENTRO =        -0.06739598
  eigenvalues    EBANDS =    -40392.60128424
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12622176 eV

  energy without entropy =    -2620.05882579  energy(sigma->0) =    -2620.09252377


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time    0.8869: real time    0.8931
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  421.8779: real time  432.3681
    CORREC:  cpu time   85.3940: real time   90.8590
    CHARGE:  cpu time   12.5631: real time   12.6170
    --------------------------------------------
      LOOP:  cpu time  520.8038: real time  536.8525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2144136E-03  (-0.5737350E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0329674 magnetization      -0.1080377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.49493948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.23668552
  PAW double counting   =    310168.16983023  -316563.63145613
  entropy T*S    EENTRO =        -0.06748250
  eigenvalues    EBANDS =    -40392.58627785
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12643618 eV

  energy without entropy =    -2620.05895368  energy(sigma->0) =    -2620.09269493


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8871
    SETDIJ:  cpu time    0.0700: real time    0.0713
    TRIAL :  cpu time  425.7063: real time  432.5968
    CORREC:  cpu time   85.4330: real time   90.8273
    CHARGE:  cpu time   12.5731: real time   12.6347
    --------------------------------------------
      LOOP:  cpu time  524.6742: real time  537.0594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2085420E-03  (-0.5664597E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0330087 magnetization      -0.1080116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.50971707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.23867089
  PAW double counting   =    310168.43892137  -316563.90006128
  entropy T*S    EENTRO =        -0.06757172
  eigenvalues    EBANDS =    -40392.57409364
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12664472 eV

  energy without entropy =    -2620.05907300  energy(sigma->0) =    -2620.09285886


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8858
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  420.9940: real time  432.6136
    CORREC:  cpu time   85.3830: real time   90.8708
    CHARGE:  cpu time   12.5771: real time   12.5901
    --------------------------------------------
      LOOP:  cpu time  519.9190: real time  537.0768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2036729E-03  (-0.5603351E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0330643 magnetization      -0.1079913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.51776260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24018370
  PAW double counting   =    310168.66442391  -316564.12607514
  entropy T*S    EENTRO =        -0.06766252
  eigenvalues    EBANDS =    -40392.56716405
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12684839 eV

  energy without entropy =    -2620.05918587  energy(sigma->0) =    -2620.09301713


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8881
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  423.6796: real time  432.5444
    CORREC:  cpu time   85.4270: real time   90.8145
    CHARGE:  cpu time   12.4861: real time   12.5408
    --------------------------------------------
      LOOP:  cpu time  522.5576: real time  536.9034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1991948E-03  (-0.5522728E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0331373 magnetization      -0.1079749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.52251584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24137382
  PAW double counting   =    310168.85085595  -316564.31371216
  entropy T*S    EENTRO =        -0.06775567
  eigenvalues    EBANDS =    -40392.56250435
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12704759 eV

  energy without entropy =    -2620.05929191  energy(sigma->0) =    -2620.09316975


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time    0.8939: real time    0.9000
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  423.6156: real time  432.0244
    CORREC:  cpu time   85.3310: real time   90.8705
    CHARGE:  cpu time   12.5791: real time   12.6317
    --------------------------------------------
      LOOP:  cpu time  522.5006: real time  555.3020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954217E-03  (-0.5444799E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0332257 magnetization      -0.1079622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.52362211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24236830
  PAW double counting   =    310169.00500363  -316564.46956538
  entropy T*S    EENTRO =        -0.06785072
  eigenvalues    EBANDS =    -40392.56078929
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12724301 eV

  energy without entropy =    -2620.05939229  energy(sigma->0) =    -2620.09331765


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8885
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  426.6161: real time  432.2885
    CORREC:  cpu time   85.3080: real time   90.8375
    CHARGE:  cpu time   12.6201: real time   12.6687
    --------------------------------------------
      LOOP:  cpu time  525.5101: real time  536.7963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1921186E-03  (-0.5357731E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0333273 magnetization      -0.1079510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.52280987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24323472
  PAW double counting   =    310169.13338778  -316564.59998529
  entropy T*S    EENTRO =        -0.06794792
  eigenvalues    EBANDS =    -40392.56052927
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12743513 eV

  energy without entropy =    -2620.05948721  energy(sigma->0) =    -2620.09346117


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8862
    SETDIJ:  cpu time    0.0700: real time    0.0713
    TRIAL :  cpu time  426.9991: real time  432.1873
    CORREC:  cpu time   89.7044: real time   90.8660
    CHARGE:  cpu time   12.6761: real time   12.7298
    --------------------------------------------
      LOOP:  cpu time  530.3444: real time  536.7827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1893130E-03  (-0.5269838E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0334403 magnetization      -0.1079412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.51986590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24401849
  PAW double counting   =    310169.23952442  -316564.70833972
  entropy T*S    EENTRO =        -0.06804716
  eigenvalues    EBANDS =    -40392.56213133
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12762444 eV

  energy without entropy =    -2620.05957728  energy(sigma->0) =    -2620.09360086


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time    0.8759: real time    0.8832
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  422.7537: real time  432.2229
    CORREC:  cpu time   81.1847: real time   90.9462
    CHARGE:  cpu time   12.5551: real time   12.6105
    --------------------------------------------
      LOOP:  cpu time  517.4563: real time  536.7790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1869133E-03  (-0.5178703E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0335633 magnetization      -0.1079328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.51564784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24474693
  PAW double counting   =    310169.32846152  -316564.79960967
  entropy T*S    EENTRO =        -0.06814850
  eigenvalues    EBANDS =    -40392.56483265
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12781135 eV

  energy without entropy =    -2620.05966286  energy(sigma->0) =    -2620.09373711


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8863
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  425.6763: real time  432.3982
    CORREC:  cpu time   85.3390: real time   90.8346
    CHARGE:  cpu time   12.5751: real time   12.5889
    --------------------------------------------
      LOOP:  cpu time  524.5553: real time  536.8265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1849601E-03  (-0.5087017E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0336945 magnetization      -0.1079257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.51053859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24543462
  PAW double counting   =    310169.40504856  -316564.87861870
  entropy T*S    EENTRO =        -0.06825191
  eigenvalues    EBANDS =    -40392.56829122
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12799631 eV

  energy without entropy =    -2620.05974440  energy(sigma->0) =    -2620.09387036


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8869
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  426.1602: real time  432.3787
    CORREC:  cpu time   89.6384: real time   90.7582
    CHARGE:  cpu time   12.5561: real time   12.6108
    --------------------------------------------
      LOOP:  cpu time  529.3255: real time  536.7560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1833974E-03  (-0.4994229E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0338322 magnetization      -0.1079200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.50490666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24608855
  PAW double counting   =    310169.47226250  -316564.94831637
  entropy T*S    EENTRO =        -0.06835742
  eigenvalues    EBANDS =    -40392.57217332
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12817971 eV

  energy without entropy =    -2620.05982229  energy(sigma->0) =    -2620.09400100


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8877
    SETDIJ:  cpu time    0.0720: real time    0.0712
    TRIAL :  cpu time  421.8429: real time  432.3799
    CORREC:  cpu time   85.5880: real time   91.0084
    CHARGE:  cpu time   12.5101: real time   12.5529
    --------------------------------------------
      LOOP:  cpu time  520.9078: real time  536.9433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1821693E-03  (-0.4901000E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0339754 magnetization      -0.1079155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.49892845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24671408
  PAW double counting   =    310169.53231352  -316565.01089298
  entropy T*S    EENTRO =        -0.06846501
  eigenvalues    EBANDS =    -40392.57632814
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12836188 eV

  energy without entropy =    -2620.05989687  energy(sigma->0) =    -2620.09412938


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8879
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  426.1862: real time  432.4255
    CORREC:  cpu time   89.8093: real time   90.9629
    CHARGE:  cpu time   12.6081: real time   12.6416
    --------------------------------------------
      LOOP:  cpu time  529.5695: real time  537.0303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1812177E-03  (-0.4807448E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0341228 magnetization      -0.1079122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.49276749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24731492
  PAW double counting   =    310169.58680408  -316565.06793932
  entropy T*S    EENTRO =        -0.06857468
  eigenvalues    EBANDS =    -40392.58060779
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12854310 eV

  energy without entropy =    -2620.05996842  energy(sigma->0) =    -2620.09425576


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8854
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  424.9384: real time  432.3349
    CORREC:  cpu time   81.1607: real time   90.9233
    CHARGE:  cpu time   12.5731: real time   12.5889
    --------------------------------------------
      LOOP:  cpu time  519.6360: real time  536.8475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805011E-03  (-0.4713898E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0342737 magnetization      -0.1079101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.48651329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24789334
  PAW double counting   =    310169.63679040  -316565.12049832
  entropy T*S    EENTRO =        -0.06868642
  eigenvalues    EBANDS =    -40392.58493855
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12872360 eV

  energy without entropy =    -2620.06003718  energy(sigma->0) =    -2620.09438039


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8859
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  424.6634: real time  432.4629
    CORREC:  cpu time   85.5950: real time   90.9706
    CHARGE:  cpu time   12.6061: real time   12.6190
    --------------------------------------------
      LOOP:  cpu time  523.8244: real time  537.0508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1799788E-03  (-0.4620621E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0344271 magnetization      -0.1079092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.48025603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24845190
  PAW double counting   =    310169.68309087  -316565.16938031
  entropy T*S    EENTRO =        -0.06880022
  eigenvalues    EBANDS =    -40392.58924111
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12890358 eV

  energy without entropy =    -2620.06010336  energy(sigma->0) =    -2620.09450347


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time    0.8759: real time    0.8833
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  421.1100: real time  432.1025
    CORREC:  cpu time   85.3900: real time   90.9035
    CHARGE:  cpu time   12.6751: real time   12.6949
    --------------------------------------------
      LOOP:  cpu time  520.1319: real time  536.6976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1796273E-03  (-0.4527908E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0345824 magnetization      -0.1079092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.47404049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24899245
  PAW double counting   =    310169.72634733  -316565.21522011
  entropy T*S    EENTRO =        -0.06891606
  eigenvalues    EBANDS =    -40392.59347968
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12908321 eV

  energy without entropy =    -2620.06016714  energy(sigma->0) =    -2620.09462517


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8861
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  421.8669: real time  432.3709
    CORREC:  cpu time   85.4280: real time   90.9885
    CHARGE:  cpu time   12.6661: real time   12.7216
    --------------------------------------------
      LOOP:  cpu time  520.9228: real time  537.0810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794220E-03  (-0.4436124E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0347391 magnetization      -0.1079100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.46790685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.24951624
  PAW double counting   =    310169.76707662  -316565.25853023
  entropy T*S    EENTRO =        -0.06903395
  eigenvalues    EBANDS =    -40392.59761987
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12926263 eV

  energy without entropy =    -2620.06022868  energy(sigma->0) =    -2620.09474565


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time    0.8769: real time    0.8842
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  422.7567: real time  432.3504
    CORREC:  cpu time   89.7134: real time   90.9263
    CHARGE:  cpu time   12.6091: real time   12.6665
    --------------------------------------------
      LOOP:  cpu time  526.0370: real time  536.9406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1793528E-03  (-0.4345569E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0348964 magnetization      -0.1079118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.46188674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25002414
  PAW double counting   =    310169.80578830  -316565.29981739
  entropy T*S    EENTRO =        -0.06915386
  eigenvalues    EBANDS =    -40392.60163385
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12944198 eV

  energy without entropy =    -2620.06028812  energy(sigma->0) =    -2620.09486505


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8869
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  420.7900: real time  432.4448
    CORREC:  cpu time   85.2640: real time   90.6614
    CHARGE:  cpu time   12.5601: real time   12.6124
    --------------------------------------------
      LOOP:  cpu time  519.5800: real time  536.7211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794097E-03  (-0.4256487E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0350536 magnetization      -0.1079143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.45600145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25051628
  PAW double counting   =    310169.84287340  -316565.33946903
  entropy T*S    EENTRO =        -0.06927577
  eigenvalues    EBANDS =    -40392.60550425
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12962139 eV

  energy without entropy =    -2620.06034562  energy(sigma->0) =    -2620.09498350


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8855
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  426.1112: real time  432.3907
    CORREC:  cpu time   85.5520: real time   90.9518
    CHARGE:  cpu time   12.5751: real time   12.5933
    --------------------------------------------
      LOOP:  cpu time  525.2002: real time  536.9356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1795797E-03  (-0.4169143E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0352103 magnetization      -0.1079175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.45025113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25099248
  PAW double counting   =    310169.87859976  -316565.37774944
  entropy T*S    EENTRO =        -0.06939969
  eigenvalues    EBANDS =    -40392.60923438
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12980097 eV

  energy without entropy =    -2620.06040128  energy(sigma->0) =    -2620.09510113


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8866
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  427.0771: real time  432.3057
    CORREC:  cpu time   89.7654: real time   90.9318
    CHARGE:  cpu time   12.6691: real time   12.6819
    --------------------------------------------
      LOOP:  cpu time  530.4774: real time  536.9216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1798563E-03  (-0.4083663E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0353660 magnetization      -0.1079212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.44465669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25145299
  PAW double counting   =    310169.91340626  -316565.41509786
  entropy T*S    EENTRO =        -0.06952558
  eigenvalues    EBANDS =    -40392.61280335
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12998083 eV

  energy without entropy =    -2620.06045525  energy(sigma->0) =    -2620.09521804


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time    0.8769: real time    0.8844
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  425.4673: real time  432.4151
    CORREC:  cpu time   89.9043: real time   91.0670
    CHARGE:  cpu time   12.5951: real time   12.6530
    --------------------------------------------
      LOOP:  cpu time  528.9256: real time  537.1331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1802247E-03  (-0.4000131E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0355199 magnetization      -0.1079253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.43921267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25189753
  PAW double counting   =    310169.94757193  -316565.45178974
  entropy T*S    EENTRO =        -0.06965342
  eigenvalues    EBANDS =    -40392.61622003
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13016105 eV

  energy without entropy =    -2620.06050763  energy(sigma->0) =    -2620.09533434


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8865
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  423.1227: real time  432.1245
    CORREC:  cpu time   89.4314: real time   90.7948
    CHARGE:  cpu time   12.6171: real time   12.6398
    --------------------------------------------
      LOOP:  cpu time  526.1370: real time  536.5616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1806684E-03  (-0.3918727E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0356721 magnetization      -0.1079295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.43389947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25232550
  PAW double counting   =    310169.98125998  -316565.48798348
  entropy T*S    EENTRO =        -0.06978321
  eigenvalues    EBANDS =    -40392.61950834
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13034172 eV

  energy without entropy =    -2620.06055851  energy(sigma->0) =    -2620.09545012


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time    0.8849: real time    0.8913
    SETDIJ:  cpu time    0.0700: real time    0.0713
    TRIAL :  cpu time  420.7610: real time  432.4454
    CORREC:  cpu time   85.3010: real time   90.7652
    CHARGE:  cpu time   12.5231: real time   12.5753
    --------------------------------------------
      LOOP:  cpu time  519.5530: real time  536.7928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1811872E-03  (-0.3839501E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0358222 magnetization      -0.1079338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.42872880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25273792
  PAW double counting   =    310170.01483095  -316565.52404245
  entropy T*S    EENTRO =        -0.06991490
  eigenvalues    EBANDS =    -40392.62265484
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13052291 eV

  energy without entropy =    -2620.06060801  energy(sigma->0) =    -2620.09556546


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8872
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  427.2211: real time  432.5332
    CORREC:  cpu time   89.6894: real time   90.8826
    CHARGE:  cpu time   12.6501: real time   12.6719
    --------------------------------------------
      LOOP:  cpu time  530.5273: real time  537.0892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1817668E-03  (-0.3762448E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0359700 magnetization      -0.1079380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.42369757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25313563
  PAW double counting   =    310170.04855649  -316565.56023568
  entropy T*S    EENTRO =        -0.07004848
  eigenvalues    EBANDS =    -40392.62566615
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13070467 eV

  energy without entropy =    -2620.06065620  energy(sigma->0) =    -2620.09568043


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8861
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  425.3563: real time  432.5770
    CORREC:  cpu time   85.3750: real time   90.8503
    CHARGE:  cpu time   12.6701: real time   12.6829
    --------------------------------------------
      LOOP:  cpu time  524.3533: real time  537.1118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1823924E-03  (-0.3687502E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0361151 magnetization      -0.1079422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.41879684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25351917
  PAW double counting   =    310170.08261430  -316565.59673990
  entropy T*S    EENTRO =        -0.07018391
  eigenvalues    EBANDS =    -40392.62855284
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13088707 eV

  energy without entropy =    -2620.06070316  energy(sigma->0) =    -2620.09579511


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8868
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  431.3354: real time  439.2971
    CORREC:  cpu time   81.0617: real time   90.7944
    CHARGE:  cpu time   12.5251: real time   12.5799
    --------------------------------------------
      LOOP:  cpu time  525.8861: real time  543.6858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1830434E-03  (-0.3614681E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0362574 magnetization      -0.1079460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.41399299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25388820
  PAW double counting   =    310170.11695482  -316565.63349916
  entropy T*S    EENTRO =        -0.07032116
  eigenvalues    EBANDS =    -40392.63135459
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13107011 eV

  energy without entropy =    -2620.06074895  energy(sigma->0) =    -2620.09590953


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8864
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  425.1084: real time  432.5389
    CORREC:  cpu time   85.3410: real time   90.8906
    CHARGE:  cpu time   12.6271: real time   12.6802
    --------------------------------------------
      LOOP:  cpu time  524.0433: real time  537.1128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1837115E-03  (-0.3543997E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0363970 magnetization      -0.1079493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.40927087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25424296
  PAW double counting   =    310170.15172050  -316565.67065338
  entropy T*S    EENTRO =        -0.07046019
  eigenvalues    EBANDS =    -40392.63408940
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13125382 eV

  energy without entropy =    -2620.06079363  energy(sigma->0) =    -2620.09602373


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8864
    SETDIJ:  cpu time    0.0720: real time    0.0713
    TRIAL :  cpu time  425.9672: real time  432.2404
    CORREC:  cpu time   85.5820: real time   90.9900
    CHARGE:  cpu time   12.5461: real time   12.5817
    --------------------------------------------
      LOOP:  cpu time  525.0582: real time  536.8137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1843928E-03  (-0.3475500E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0365338 magnetization      -0.1079523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.40463241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25458453
  PAW double counting   =    310170.18707706  -316565.70837045
  entropy T*S    EENTRO =        -0.07060096
  eigenvalues    EBANDS =    -40392.63675426
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13143821 eV

  energy without entropy =    -2620.06083725  energy(sigma->0) =    -2620.09613773


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8860
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  425.5103: real time  432.4227
    CORREC:  cpu time   85.2880: real time   90.8395
    CHARGE:  cpu time   12.7141: real time   12.7309
    --------------------------------------------
      LOOP:  cpu time  524.4743: real time  536.9934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1850842E-03  (-0.3409111E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0366676 magnetization      -0.1079548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.40008586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25491432
  PAW double counting   =    310170.22319094  -316565.74681790
  entropy T*S    EENTRO =        -0.07074344
  eigenvalues    EBANDS =    -40392.63934134
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13162330 eV

  energy without entropy =    -2620.06087986  energy(sigma->0) =    -2620.09625158


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8873
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  426.3422: real time  432.1499
    CORREC:  cpu time   89.8183: real time   91.0082
    CHARGE:  cpu time   12.6501: real time   12.7028
    --------------------------------------------
      LOOP:  cpu time  529.7745: real time  536.8632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1857774E-03  (-0.3344730E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0367986 magnetization      -0.1079567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.39561586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25523279
  PAW double counting   =    310170.26007688  -316565.78600798
  entropy T*S    EENTRO =        -0.07088757
  eigenvalues    EBANDS =    -40392.64186899
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13180908 eV

  energy without entropy =    -2620.06092150  energy(sigma->0) =    -2620.09636529


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time    0.8869: real time    0.8951
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  424.2385: real time  432.1852
    CORREC:  cpu time   85.4630: real time   90.8860
    CHARGE:  cpu time   12.6471: real time   12.7081
    --------------------------------------------
      LOOP:  cpu time  523.3204: real time  536.7893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1864544E-03  (-0.3282268E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0369267 magnetization      -0.1079581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.39120567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25554056
  PAW double counting   =    310170.29772613  -316565.82592854
  entropy T*S    EENTRO =        -0.07103331
  eigenvalues    EBANDS =    -40392.64435795
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13199553 eV

  energy without entropy =    -2620.06096222  energy(sigma->0) =    -2620.09647887


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8858
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  424.8514: real time  432.2943
    CORREC:  cpu time   81.0237: real time   90.8144
    CHARGE:  cpu time   12.5751: real time   12.6256
    --------------------------------------------
      LOOP:  cpu time  519.4110: real time  536.7350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1871052E-03  (-0.3221689E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0370520 magnetization      -0.1079587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.38685611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25583907
  PAW double counting   =    310170.33619846  -316565.86663990
  entropy T*S    EENTRO =        -0.07118061
  eigenvalues    EBANDS =    -40392.64680836
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13218263 eV

  energy without entropy =    -2620.06100202  energy(sigma->0) =    -2620.09659233


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time    0.8959: real time    0.9007
    SETDIJ:  cpu time    0.0700: real time    0.0717
    TRIAL :  cpu time  421.3140: real time  432.4092
    CORREC:  cpu time   85.2960: real time   90.7626
    CHARGE:  cpu time   12.6591: real time   12.6923
    --------------------------------------------
      LOOP:  cpu time  520.2659: real time  536.8798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1877261E-03  (-0.3163007E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0371745 magnetization      -0.1079588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.38256241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25612923
  PAW double counting   =    310170.37556698  -316565.90821288
  entropy T*S    EENTRO =        -0.07132941
  eigenvalues    EBANDS =    -40392.64922818
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13237036 eV

  energy without entropy =    -2620.06104095  energy(sigma->0) =    -2620.09670565


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8860
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  425.7563: real time  432.6144
    CORREC:  cpu time   81.2107: real time   91.0213
    CHARGE:  cpu time   12.5331: real time   12.5907
    --------------------------------------------
      LOOP:  cpu time  520.4549: real time  537.2284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1883206E-03  (-0.3106128E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0372945 magnetization      -0.1079582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.37833151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25641221
  PAW double counting   =    310170.41588784  -316565.95070528
  entropy T*S    EENTRO =        -0.07147966
  eigenvalues    EBANDS =    -40392.65161004
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13255868 eV

  energy without entropy =    -2620.06107902  energy(sigma->0) =    -2620.09681885


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8876
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  422.2188: real time  432.2530
    CORREC:  cpu time   89.6134: real time   90.7577
    CHARGE:  cpu time   12.6721: real time   12.6950
    --------------------------------------------
      LOOP:  cpu time  525.4581: real time  536.7085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1888787E-03  (-0.3050986E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0374119 magnetization      -0.1079570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.37417584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25668965
  PAW double counting   =    310170.45724934  -316565.99420871
  entropy T*S    EENTRO =        -0.07163131
  eigenvalues    EBANDS =    -40392.65393985
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13274756 eV

  energy without entropy =    -2620.06111625  energy(sigma->0) =    -2620.09693190


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8873
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  422.5888: real time  432.2153
    CORREC:  cpu time   85.2960: real time   90.8039
    CHARGE:  cpu time   12.7091: real time   12.7244
    --------------------------------------------
      LOOP:  cpu time  521.5577: real time  536.7493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1893959E-03  (-0.2997540E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0375268 magnetization      -0.1079551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.37009684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25696248
  PAW double counting   =    310170.49969421  -316566.03876679
  entropy T*S    EENTRO =        -0.07178430
  eigenvalues    EBANDS =    -40392.65621622
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13293696 eV

  energy without entropy =    -2620.06115266  energy(sigma->0) =    -2620.09704481


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8853
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  423.5156: real time  432.5385
    CORREC:  cpu time   89.7983: real time   90.9524
    CHARGE:  cpu time   12.6681: real time   12.7216
    --------------------------------------------
      LOOP:  cpu time  526.9529: real time  537.2213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1898725E-03  (-0.2945694E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0376391 magnetization      -0.1079524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.36608374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25723099
  PAW double counting   =    310170.54315792  -316566.08431239
  entropy T*S    EENTRO =        -0.07193856
  eigenvalues    EBANDS =    -40392.65845282
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13312683 eV

  energy without entropy =    -2620.06118827  energy(sigma->0) =    -2620.09715755


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8860
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  424.4745: real time  432.3300
    CORREC:  cpu time   81.0087: real time   90.8390
    CHARGE:  cpu time   12.5461: real time   12.5940
    --------------------------------------------
      LOOP:  cpu time  519.0011: real time  536.7729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1902989E-03  (-0.2895429E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0377486 magnetization      -0.1079487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.36210286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25749458
  PAW double counting   =    310170.58740830  -316566.13060933
  entropy T*S    EENTRO =        -0.07209404
  eigenvalues    EBANDS =    -40392.66068678
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13331713 eV

  energy without entropy =    -2620.06122309  energy(sigma->0) =    -2620.09727011


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8846
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  426.4452: real time  432.2886
    CORREC:  cpu time   89.9123: real time   91.0632
    CHARGE:  cpu time   12.6971: real time   12.7128
    --------------------------------------------
      LOOP:  cpu time  530.0174: real time  537.0907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1906789E-03  (-0.2846711E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0378556 magnetization      -0.1079443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.35813234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25775304
  PAW double counting   =    310170.63232938  -316566.17753772
  entropy T*S    EENTRO =        -0.07225067
  eigenvalues    EBANDS =    -40392.66294364
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13350781 eV

  energy without entropy =    -2620.06125713  energy(sigma->0) =    -2620.09738247


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time    0.8939: real time    0.8985
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  420.9910: real time  432.1590
    CORREC:  cpu time   89.6614: real time   90.8109
    CHARGE:  cpu time   12.6831: real time   12.7411
    --------------------------------------------
      LOOP:  cpu time  524.3193: real time  536.7321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1910137E-03  (-0.2799426E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0379599 magnetization      -0.1079391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.35419920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25800800
  PAW double counting   =    310170.67799017  -316566.22517118
  entropy T*S    EENTRO =        -0.07240840
  eigenvalues    EBANDS =    -40392.66519345
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13369882 eV

  energy without entropy =    -2620.06129042  energy(sigma->0) =    -2620.09749462


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8890
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  426.0112: real time  432.2675
    CORREC:  cpu time   85.5710: real time   90.8950
    CHARGE:  cpu time   12.5251: real time   12.5780
    --------------------------------------------
      LOOP:  cpu time  525.0732: real time  536.7422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1912926E-03  (-0.2753528E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0380617 magnetization      -0.1079331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.35027250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25825871
  PAW double counting   =    310170.72416198  -316566.27327540
  entropy T*S    EENTRO =        -0.07256717
  eigenvalues    EBANDS =    -40392.66747202
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13389011 eV

  energy without entropy =    -2620.06132295  energy(sigma->0) =    -2620.09760653


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8871
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  424.5385: real time  432.5354
    CORREC:  cpu time   85.6790: real time   91.1067
    CHARGE:  cpu time   12.5131: real time   12.5715
    --------------------------------------------
      LOOP:  cpu time  523.6874: real time  537.2159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1915192E-03  (-0.2708873E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0381611 magnetization      -0.1079262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.34634647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25850579
  PAW double counting   =    310170.77084848  -316566.32185483
  entropy T*S    EENTRO =        -0.07272689
  eigenvalues    EBANDS =    -40392.66978495
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13408163 eV

  energy without entropy =    -2620.06135474  energy(sigma->0) =    -2620.09771819


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time    0.8759: real time    0.8838
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  428.6768: real time  432.3411
    CORREC:  cpu time   85.4360: real time   90.9505
    CHARGE:  cpu time   12.6681: real time   12.7201
    --------------------------------------------
      LOOP:  cpu time  527.7488: real time  537.0315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916777E-03  (-0.2665422E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0382582 magnetization      -0.1079186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.34241130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25874961
  PAW double counting   =    310170.81789315  -316566.37075249
  entropy T*S    EENTRO =        -0.07288751
  eigenvalues    EBANDS =    -40392.67214291
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13427331 eV

  energy without entropy =    -2620.06138580  energy(sigma->0) =    -2620.09782956


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8853
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  423.1117: real time  432.0981
    CORREC:  cpu time   85.4220: real time   90.8698
    CHARGE:  cpu time   12.6171: real time   12.6728
    --------------------------------------------
      LOOP:  cpu time  522.1026: real time  536.6388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1917731E-03  (-0.2623138E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0383531 magnetization      -0.1079103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.33848392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25899145
  PAW double counting   =    310170.86539392  -316566.42007003
  entropy T*S    EENTRO =        -0.07304896
  eigenvalues    EBANDS =    -40392.67452651
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13446508 eV

  energy without entropy =    -2620.06141613  energy(sigma->0) =    -2620.09794060


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time    0.8759: real time    0.8826
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  425.4973: real time  432.3310
    CORREC:  cpu time   85.3380: real time   90.9131
    CHARGE:  cpu time   12.7371: real time   12.7620
    --------------------------------------------
      LOOP:  cpu time  524.5223: real time  537.0048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1918061E-03  (-0.2582010E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0384460 magnetization      -0.1079016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.33456466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25923124
  PAW double counting   =    310170.91324754  -316566.46970373
  entropy T*S    EENTRO =        -0.07321116
  eigenvalues    EBANDS =    -40392.67693584
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13465689 eV

  energy without entropy =    -2620.06144572  energy(sigma->0) =    -2620.09805131


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8871
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  423.3626: real time  432.2960
    CORREC:  cpu time   80.9197: real time   90.7096
    CHARGE:  cpu time   12.6391: real time   12.6716
    --------------------------------------------
      LOOP:  cpu time  517.9033: real time  536.6986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1917834E-03  (-0.2542060E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0385366 magnetization      -0.1078922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.33063392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25946886
  PAW double counting   =    310170.96124617  -316566.51944557
  entropy T*S    EENTRO =        -0.07337407
  eigenvalues    EBANDS =    -40392.67939056
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13484867 eV

  energy without entropy =    -2620.06147460  energy(sigma->0) =    -2620.09816164


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time    0.8959: real time    0.9024
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  419.3822: real time  432.5518
    CORREC:  cpu time   80.9367: real time   90.7452
    CHARGE:  cpu time   12.5931: real time   12.6115
    --------------------------------------------
      LOOP:  cpu time  513.8819: real time  536.9254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1917149E-03  (-0.2503261E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0386251 magnetization      -0.1078824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.32669416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25970410
  PAW double counting   =    310171.00929610  -316566.56920151
  entropy T*S    EENTRO =        -0.07353762
  eigenvalues    EBANDS =    -40392.68188836
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13504039 eV

  energy without entropy =    -2620.06150277  energy(sigma->0) =    -2620.09827158


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8863
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  421.8909: real time  432.4475
    CORREC:  cpu time   89.3934: real time   90.6068
    CHARGE:  cpu time   12.7261: real time   12.7770
    --------------------------------------------
      LOOP:  cpu time  524.9952: real time  536.8357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916007E-03  (-0.2465371E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0387114 magnetization      -0.1078722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.32272571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.25993631
  PAW double counting   =    310171.05719110  -316566.61876280
  entropy T*S    EENTRO =        -0.07370173
  eigenvalues    EBANDS =    -40392.68445078
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13523199 eV

  energy without entropy =    -2620.06153026  energy(sigma->0) =    -2620.09838112


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time    0.8959: real time    0.9025
    SETDIJ:  cpu time    0.0720: real time    0.0711
    TRIAL :  cpu time  424.2945: real time  432.3665
    CORREC:  cpu time   85.3900: real time   90.8387
    CHARGE:  cpu time   12.5641: real time   12.5798
    --------------------------------------------
      LOOP:  cpu time  523.2335: real time  536.8080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1914174E-03  (-0.2428347E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0387955 magnetization      -0.1078617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.31873239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26016581
  PAW double counting   =    310171.10499821  -316566.66819197
  entropy T*S    EENTRO =        -0.07386634
  eigenvalues    EBANDS =    -40392.68707886
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13542341 eV

  energy without entropy =    -2620.06155706  energy(sigma->0) =    -2620.09849023


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time    0.8849: real time    0.8907
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  424.8454: real time  432.2569
    CORREC:  cpu time   89.9093: real time   91.0509
    CHARGE:  cpu time   12.7731: real time   12.8291
    --------------------------------------------
      LOOP:  cpu time  528.5057: real time  537.1561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1911658E-03  (-0.2392204E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0388776 magnetization      -0.1078511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.31470842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26039189
  PAW double counting   =    310171.15238110  -316566.71715485
  entropy T*S    EENTRO =        -0.07403139
  eigenvalues    EBANDS =    -40392.68977546
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13561457 eV

  energy without entropy =    -2620.06158318  energy(sigma->0) =    -2620.09859887


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8875
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  421.0700: real time  432.2746
    CORREC:  cpu time   80.8227: real time   90.6572
    CHARGE:  cpu time   12.5911: real time   12.6130
    --------------------------------------------
      LOOP:  cpu time  515.4456: real time  536.5430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1908545E-03  (-0.2356818E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0389578 magnetization      -0.1078406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.31066545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26061540
  PAW double counting   =    310171.19941599  -316566.76572912
  entropy T*S    EENTRO =        -0.07419681
  eigenvalues    EBANDS =    -40392.69252836
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13580543 eV

  energy without entropy =    -2620.06160861  energy(sigma->0) =    -2620.09870702


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8872
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  425.4133: real time  432.3116
    CORREC:  cpu time   81.2247: real time   90.9961
    CHARGE:  cpu time   12.6231: real time   12.6350
    --------------------------------------------
      LOOP:  cpu time  520.2289: real time  536.9476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1904742E-03  (-0.2322257E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0390359 magnetization      -0.1078304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.30658959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26083564
  PAW double counting   =    310171.24584551  -316566.81365697
  entropy T*S    EENTRO =        -0.07436254
  eigenvalues    EBANDS =    -40392.69535119
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13599590 eV

  energy without entropy =    -2620.06163336  energy(sigma->0) =    -2620.09881463


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8850
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  425.2813: real time  432.6378
    CORREC:  cpu time   81.2866: real time   91.0187
    CHARGE:  cpu time   12.5541: real time   12.6032
    --------------------------------------------
      LOOP:  cpu time  520.0729: real time  537.2610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1900424E-03  (-0.2288392E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0391122 magnetization      -0.1078205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.30248977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26105293
  PAW double counting   =    310171.29163901  -316566.86090780
  entropy T*S    EENTRO =        -0.07452850
  eigenvalues    EBANDS =    -40392.69823529
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13618594 eV

  energy without entropy =    -2620.06165744  energy(sigma->0) =    -2620.09892169


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8872
    SETDIJ:  cpu time    0.0720: real time    0.0711
    TRIAL :  cpu time  421.3169: real time  432.4013
    CORREC:  cpu time   81.0657: real time   90.8923
    CHARGE:  cpu time   12.5561: real time   12.6131
    --------------------------------------------
      LOOP:  cpu time  515.8936: real time  536.9091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1895465E-03  (-0.2255277E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0391866 magnetization      -0.1078108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.29837337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26126713
  PAW double counting   =    310171.33675049  -316566.90743740
  entropy T*S    EENTRO =        -0.07469465
  eigenvalues    EBANDS =    -40392.70117135
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13637549 eV

  energy without entropy =    -2620.06168084  energy(sigma->0) =    -2620.09902816


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8847
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  425.7433: real time  432.6100
    CORREC:  cpu time   81.2706: real time   91.0179
    CHARGE:  cpu time   12.5681: real time   12.6169
    --------------------------------------------
      LOOP:  cpu time  520.5449: real time  537.2608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1890002E-03  (-0.2222893E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0392593 magnetization      -0.1078013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.29424064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26147775
  PAW double counting   =    310171.38104454  -316566.95310834
  entropy T*S    EENTRO =        -0.07486092
  eigenvalues    EBANDS =    -40392.70416066
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13656449 eV

  energy without entropy =    -2620.06170357  energy(sigma->0) =    -2620.09913403


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8885
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  421.5209: real time  432.6970
    CORREC:  cpu time   89.7724: real time   90.9108
    CHARGE:  cpu time   12.7671: real time   12.8178
    --------------------------------------------
      LOOP:  cpu time  525.0262: real time  537.4288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1884077E-03  (-0.2191085E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0393298 magnetization      -0.1077922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.29009317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26168484
  PAW double counting   =    310171.42443837  -316566.99784006
  entropy T*S    EENTRO =        -0.07502724
  eigenvalues    EBANDS =    -40392.70719947
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13675290 eV

  energy without entropy =    -2620.06172565  energy(sigma->0) =    -2620.09923927


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8853
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  425.5643: real time  432.4408
    CORREC:  cpu time   81.1547: real time   90.9074
    CHARGE:  cpu time   12.5971: real time   12.6103
    --------------------------------------------
      LOOP:  cpu time  520.2779: real time  536.9580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1877504E-03  (-0.2159855E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0393983 magnetization      -0.1077835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.28588243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26188703
  PAW double counting   =    310171.46668020  -316567.04137102
  entropy T*S    EENTRO =        -0.07519357
  eigenvalues    EBANDS =    -40392.71034470
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13694065 eV

  energy without entropy =    -2620.06174707  energy(sigma->0) =    -2620.09934386


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8860
    SETDIJ:  cpu time    0.0720: real time    0.0712
    TRIAL :  cpu time  425.3353: real time  432.1777
    CORREC:  cpu time   89.8923: real time   91.0550
    CHARGE:  cpu time   12.7151: real time   12.7634
    --------------------------------------------
      LOOP:  cpu time  528.9076: real time  536.9991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870370E-03  (-0.2128952E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0394649 magnetization      -0.1077751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.28161003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26208441
  PAW double counting   =    310171.50766341  -316567.08359627
  entropy T*S    EENTRO =        -0.07535984
  eigenvalues    EBANDS =    -40392.71359315
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13712768 eV

  energy without entropy =    -2620.06176784  energy(sigma->0) =    -2620.09944776


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time    0.8869: real time    0.8934
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  421.2520: real time  432.4040
    CORREC:  cpu time   85.5760: real time   91.0151
    CHARGE:  cpu time   12.5901: real time   12.6467
    --------------------------------------------
      LOOP:  cpu time  520.3899: real time  537.0749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1862352E-03  (-0.2098577E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0395297 magnetization      -0.1077670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.27732181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26227905
  PAW double counting   =    310171.54770512  -316567.12483894
  entropy T*S    EENTRO =        -0.07552598
  eigenvalues    EBANDS =    -40392.71689502
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13731392 eV

  energy without entropy =    -2620.06178794  energy(sigma->0) =    -2620.09955093


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8872
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  421.0690: real time  432.1913
    CORREC:  cpu time   89.5034: real time   90.7045
    CHARGE:  cpu time   12.7361: real time   12.7759
    --------------------------------------------
      LOOP:  cpu time  524.3073: real time  536.7601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1853805E-03  (-0.2068606E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0395926 magnetization      -0.1077594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.27299318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26246985
  PAW double counting   =    310171.58654828  -316567.16483819
  entropy T*S    EENTRO =        -0.07569195
  eigenvalues    EBANDS =    -40392.72027760
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13749930 eV

  energy without entropy =    -2620.06180735  energy(sigma->0) =    -2620.09965332


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8853
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  425.6023: real time  432.4464
    CORREC:  cpu time   89.8313: real time   91.0310
    CHARGE:  cpu time   12.6501: real time   12.7081
    --------------------------------------------
      LOOP:  cpu time  529.0616: real time  537.2239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1844600E-03  (-0.2038859E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0396536 magnetization      -0.1077524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.26860771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26265673
  PAW double counting   =    310171.62412099  -316567.20351930
  entropy T*S    EENTRO =        -0.07585769
  eigenvalues    EBANDS =    -40392.72376002
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13768376 eV

  energy without entropy =    -2620.06182607  energy(sigma->0) =    -2620.09975492


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time    0.8769: real time    0.8833
    SETDIJ:  cpu time    0.0860: real time    0.0869
    TRIAL :  cpu time  421.5789: real time  432.1646
    CORREC:  cpu time   89.4744: real time   90.6548
    CHARGE:  cpu time   12.6621: real time   12.7018
    --------------------------------------------
      LOOP:  cpu time  524.7152: real time  536.5712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1834556E-03  (-0.2008805E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0397130 magnetization      -0.1077459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.26414035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26283881
  PAW double counting   =    310171.66007868  -316567.24053795
  entropy T*S    EENTRO =        -0.07602310
  eigenvalues    EBANDS =    -40392.72736624
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13786722 eV

  energy without entropy =    -2620.06184412  energy(sigma->0) =    -2620.09985567


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8876
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  426.5512: real time  432.3715
    CORREC:  cpu time   85.4700: real time   90.9939
    CHARGE:  cpu time   12.6691: real time   12.7180
    --------------------------------------------
      LOOP:  cpu time  525.6521: real time  537.0835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1822960E-03  (-0.1979420E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0397710 magnetization      -0.1077399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.25959348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26301681
  PAW double counting   =    310171.69450810  -316567.27598164
  entropy T*S    EENTRO =        -0.07618814
  eigenvalues    EBANDS =    -40392.73109372
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13804951 eV

  energy without entropy =    -2620.06186137  energy(sigma->0) =    -2620.09995544


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8866
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  422.2768: real time  432.2936
    CORREC:  cpu time   89.8943: real time   91.0552
    CHARGE:  cpu time   12.7481: real time   12.8084
    --------------------------------------------
      LOOP:  cpu time  525.8821: real time  537.1600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1811277E-03  (-0.1950221E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0398268 magnetization      -0.1077338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.25500567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26319178
  PAW double counting   =    310171.72761687  -316567.31006205
  entropy T*S    EENTRO =        -0.07635276
  eigenvalues    EBANDS =    -40392.73490094
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13823064 eV

  energy without entropy =    -2620.06187788  energy(sigma->0) =    -2620.10005426


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time    0.8879: real time    0.8948
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  425.0314: real time  432.4010
    CORREC:  cpu time   85.4140: real time   90.8416
    CHARGE:  cpu time   12.6051: real time   12.6261
    --------------------------------------------
      LOOP:  cpu time  524.0253: real time  536.8810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1798832E-03  (-0.1921371E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0398819 magnetization      -0.1077281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.25026156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26335922
  PAW double counting   =    310171.75904299  -316567.34238439
  entropy T*S    EENTRO =        -0.07651691
  eigenvalues    EBANDS =    -40392.73893154
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13841052 eV

  energy without entropy =    -2620.06189361  energy(sigma->0) =    -2620.10015207


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8861
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  425.4703: real time  435.0379
    CORREC:  cpu time   89.0655: real time   94.5891
    CHARGE:  cpu time   12.7491: real time   12.7637
    --------------------------------------------
      LOOP:  cpu time  528.2387: real time  543.3936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1785975E-03  (-0.1893092E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0399364 magnetization      -0.1077228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.24551736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26352483
  PAW double counting   =    310171.78936702  -316567.37357809
  entropy T*S    EENTRO =        -0.07668055
  eigenvalues    EBANDS =    -40392.74298613
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13858912 eV

  energy without entropy =    -2620.06190857  energy(sigma->0) =    -2620.10024884


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time    0.8859: real time    0.8920
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  421.8759: real time  432.3766
    CORREC:  cpu time   89.5514: real time   90.7007
    CHARGE:  cpu time   12.7621: real time   12.7781
    --------------------------------------------
      LOOP:  cpu time  525.1572: real time  536.8614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1773012E-03  (-0.1865347E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0399902 magnetization      -0.1077175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.24078328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26368867
  PAW double counting   =    310171.81866034  -316567.40371612
  entropy T*S    EENTRO =        -0.07684365
  eigenvalues    EBANDS =    -40392.74705299
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13876642 eV

  energy without entropy =    -2620.06192277  energy(sigma->0) =    -2620.10034460


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8866
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  425.5813: real time  432.3964
    CORREC:  cpu time   85.5050: real time   91.0400
    CHARGE:  cpu time   12.7761: real time   12.7893
    --------------------------------------------
      LOOP:  cpu time  524.8362: real time  537.2350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1759915E-03  (-0.1838028E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0400436 magnetization      -0.1077122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.23603068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26384976
  PAW double counting   =    310171.84690883  -316567.43278403
  entropy T*S    EENTRO =        -0.07700617
  eigenvalues    EBANDS =    -40392.75116016
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13894241 eV

  energy without entropy =    -2620.06193624  energy(sigma->0) =    -2620.10043933


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8855
    SETDIJ:  cpu time    0.0720: real time    0.0726
    TRIAL :  cpu time  425.7013: real time  432.1064
    CORREC:  cpu time   85.2420: real time   90.7638
    CHARGE:  cpu time   12.7151: real time   12.7689
    --------------------------------------------
      LOOP:  cpu time  524.6302: real time  536.6655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1746548E-03  (-0.1811231E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0400967 magnetization      -0.1077069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.23128512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26400852
  PAW double counting   =    310171.87417011  -316567.46084313
  entropy T*S    EENTRO =        -0.07716809
  eigenvalues    EBANDS =    -40392.75527879
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13911707 eV

  energy without entropy =    -2620.06194898  energy(sigma->0) =    -2620.10053302


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time    0.8999: real time    0.9067
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  421.1950: real time  432.2822
    CORREC:  cpu time   89.4814: real time   90.6766
    CHARGE:  cpu time   12.6871: real time   12.7366
    --------------------------------------------
      LOOP:  cpu time  524.3473: real time  536.7157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1733092E-03  (-0.1785074E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0401494 magnetization      -0.1077015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.22657086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26416550
  PAW double counting   =    310171.90046133  -316567.48791430
  entropy T*S    EENTRO =        -0.07732939
  eigenvalues    EBANDS =    -40392.75938147
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13929038 eV

  energy without entropy =    -2620.06196099  energy(sigma->0) =    -2620.10062568


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time    0.8969: real time    0.9035
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  422.0508: real time  432.4495
    CORREC:  cpu time   80.9747: real time   90.7951
    CHARGE:  cpu time   12.6211: real time   12.6353
    --------------------------------------------
      LOOP:  cpu time  516.6315: real time  536.9017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1719749E-03  (-0.1759404E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0402020 magnetization      -0.1076960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.22189371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26432036
  PAW double counting   =    310171.92589454  -316567.51411106
  entropy T*S    EENTRO =        -0.07749005
  eigenvalues    EBANDS =    -40392.76346061
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13946235 eV

  energy without entropy =    -2620.06197230  energy(sigma->0) =    -2620.10071733


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8862
    SETDIJ:  cpu time    0.0720: real time    0.0711
    TRIAL :  cpu time  422.3798: real time  432.3572
    CORREC:  cpu time   81.1657: real time   90.9161
    CHARGE:  cpu time   12.6361: real time   12.6822
    --------------------------------------------
      LOOP:  cpu time  517.1444: real time  536.9645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1706344E-03  (-0.1733837E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0402544 magnetization      -0.1076901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.21727611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26447380
  PAW double counting   =    310171.95070067  -316567.53966947
  entropy T*S    EENTRO =        -0.07765004
  eigenvalues    EBANDS =    -40392.76748933
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13963299 eV

  energy without entropy =    -2620.06198295  energy(sigma->0) =    -2620.10080797


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8920
    SETDIJ:  cpu time    0.0720: real time    0.0712
    TRIAL :  cpu time  421.7169: real time  432.3585
    CORREC:  cpu time   85.2710: real time   90.8458
    CHARGE:  cpu time   12.6711: real time   12.7057
    --------------------------------------------
      LOOP:  cpu time  520.6289: real time  536.9385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1692332E-03  (-0.1708553E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0403068 magnetization      -0.1076840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.21272916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26462670
  PAW double counting   =    310171.97517551  -316567.56488673
  entropy T*S    EENTRO =        -0.07780933
  eigenvalues    EBANDS =    -40392.77145602
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13980222 eV

  energy without entropy =    -2620.06199289  energy(sigma->0) =    -2620.10089755


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8853
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  426.4712: real time  432.3557
    CORREC:  cpu time   85.3310: real time   90.8751
    CHARGE:  cpu time   12.6911: real time   12.7449
    --------------------------------------------
      LOOP:  cpu time  525.4441: real time  536.9764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1678013E-03  (-0.1683816E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0403588 magnetization      -0.1076779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.20825147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26477896
  PAW double counting   =    310171.99915126  -316567.58959900
  entropy T*S    EENTRO =        -0.07796791
  eigenvalues    EBANDS =    -40392.77535796
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13997002 eV

  energy without entropy =    -2620.06200211  energy(sigma->0) =    -2620.10098606


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8893
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  426.4302: real time  432.4023
    CORREC:  cpu time   85.3610: real time   90.8778
    CHARGE:  cpu time   12.7521: real time   12.7869
    --------------------------------------------
      LOOP:  cpu time  525.5121: real time  537.0775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1663832E-03  (-0.1659599E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0404106 magnetization      -0.1076716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.20383335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26492999
  PAW double counting   =    310172.02271977  -316567.61389406
  entropy T*S    EENTRO =        -0.07812579
  eigenvalues    EBANDS =    -40392.77920836
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14013640 eV

  energy without entropy =    -2620.06201061  energy(sigma->0) =    -2620.10107351


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8882
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  422.5918: real time  432.1329
    CORREC:  cpu time   81.0177: real time   90.8075
    CHARGE:  cpu time   12.6461: real time   12.7004
    --------------------------------------------
      LOOP:  cpu time  517.2114: real time  536.6425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1649772E-03  (-0.1635531E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0404619 magnetization      -0.1076652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.19949698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26508043
  PAW double counting   =    310172.04601500  -316567.63790866
  entropy T*S    EENTRO =        -0.07828294
  eigenvalues    EBANDS =    -40392.78298290
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14030138 eV

  energy without entropy =    -2620.06201844  energy(sigma->0) =    -2620.10115991


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8860
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  421.7029: real time  432.2712
    CORREC:  cpu time   81.0257: real time   90.8027
    CHARGE:  cpu time   12.6311: real time   12.6852
    --------------------------------------------
      LOOP:  cpu time  516.3235: real time  536.7833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1635308E-03  (-0.1611601E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0405128 magnetization      -0.1076586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.19521363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26522927
  PAW double counting   =    310172.06885295  -316567.66145474
  entropy T*S    EENTRO =        -0.07843933
  eigenvalues    EBANDS =    -40392.78671334
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14046491 eV

  energy without entropy =    -2620.06202558  energy(sigma->0) =    -2620.10124525


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8891
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  421.2540: real time  432.4528
    CORREC:  cpu time   85.3350: real time   90.8822
    CHARGE:  cpu time   12.7031: real time   12.7185
    --------------------------------------------
      LOOP:  cpu time  520.2499: real time  537.0534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1620466E-03  (-0.1587497E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0405632 magnetization      -0.1076519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.19097680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26537628
  PAW double counting   =    310172.09127038  -316567.68456598
  entropy T*S    EENTRO =        -0.07859494
  eigenvalues    EBANDS =    -40392.79040902
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14062696 eV

  energy without entropy =    -2620.06203202  energy(sigma->0) =    -2620.10132949


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8844
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  422.4188: real time  432.5184
    CORREC:  cpu time   81.0227: real time   90.8440
    CHARGE:  cpu time   12.6191: real time   12.6407
    --------------------------------------------
      LOOP:  cpu time  517.0304: real time  537.0165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1604814E-03  (-0.1564215E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0406130 magnetization      -0.1076452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.18675876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26552081
  PAW double counting   =    310172.11313792  -316567.70711153
  entropy T*S    EENTRO =        -0.07874978
  eigenvalues    EBANDS =    -40392.79409846
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14078744 eV

  energy without entropy =    -2620.06203766  energy(sigma->0) =    -2620.10141255


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8849
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  425.4273: real time  432.7080
    CORREC:  cpu time   85.3870: real time   90.9293
    CHARGE:  cpu time   12.7771: real time   12.7919
    --------------------------------------------
      LOOP:  cpu time  524.5553: real time  537.4401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1589828E-03  (-0.1541408E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0406622 magnetization      -0.1076384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.18259840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26566402
  PAW double counting   =    310172.13465169  -316567.72929123
  entropy T*S    EENTRO =        -0.07890385
  eigenvalues    EBANDS =    -40392.79774024
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14094642 eV

  energy without entropy =    -2620.06204257  energy(sigma->0) =    -2620.10149450


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8875
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  422.8427: real time  432.3975
    CORREC:  cpu time   81.2806: real time   91.0543
    CHARGE:  cpu time   12.5931: real time   12.6506
    --------------------------------------------
      LOOP:  cpu time  517.6803: real time  537.1083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1575022E-03  (-0.1518984E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0407105 magnetization      -0.1076316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.17846748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26580456
  PAW double counting   =    310172.15564230  -316567.75093179
  entropy T*S    EENTRO =        -0.07905716
  eigenvalues    EBANDS =    -40392.80136518
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14110392 eV

  energy without entropy =    -2620.06204676  energy(sigma->0) =    -2620.10157534


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8891
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  425.9722: real time  432.2771
    CORREC:  cpu time   85.8430: real time   91.2266
    CHARGE:  cpu time   12.5681: real time   12.6209
    --------------------------------------------
      LOOP:  cpu time  525.3381: real time  537.1287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1560288E-03  (-0.1496509E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0407583 magnetization      -0.1076246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.17434322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26594158
  PAW double counting   =    310172.17602746  -316567.77194639
  entropy T*S    EENTRO =        -0.07920969
  eigenvalues    EBANDS =    -40392.80499975
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14125995 eV

  energy without entropy =    -2620.06205026  energy(sigma->0) =    -2620.10165511


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8847
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  421.7399: real time  432.8073
    CORREC:  cpu time   81.1817: real time   91.0010
    CHARGE:  cpu time   12.6181: real time   12.6738
    --------------------------------------------
      LOOP:  cpu time  516.4915: real time  537.4908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1545034E-03  (-0.1474458E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0408055 magnetization      -0.1076174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.17025344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26607652
  PAW double counting   =    310172.19609818  -316567.79263129
  entropy T*S    EENTRO =        -0.07936144
  eigenvalues    EBANDS =    -40392.80861225
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14141446 eV

  energy without entropy =    -2620.06205302  energy(sigma->0) =    -2620.10173374


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8874
    SETDIJ:  cpu time    0.0710: real time    0.0708
    TRIAL :  cpu time  424.8794: real time  432.3316
    CORREC:  cpu time   85.5650: real time   91.0855
    CHARGE:  cpu time   12.7651: real time   12.7821
    --------------------------------------------
      LOOP:  cpu time  524.1643: real time  537.2018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1529976E-03  (-0.1452817E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0408519 magnetization      -0.1076102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.16622395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26621029
  PAW double counting   =    310172.21596775  -316567.81310277
  entropy T*S    EENTRO =        -0.07951243
  eigenvalues    EBANDS =    -40392.81217484
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14156745 eV

  energy without entropy =    -2620.06205503  energy(sigma->0) =    -2620.10181124


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time    0.8749: real time    0.8830
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  426.0852: real time  432.4622
    CORREC:  cpu time   81.2596: real time   91.0581
    CHARGE:  cpu time   12.6411: real time   12.6996
    --------------------------------------------
      LOOP:  cpu time  520.9338: real time  537.2198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1515121E-03  (-0.1431577E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0408977 magnetization      -0.1076028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.16222605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26634164
  PAW double counting   =    310172.23542387  -316567.83314193
  entropy T*S    EENTRO =        -0.07966266
  eigenvalues    EBANDS =    -40392.81572159
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14171897 eV

  energy without entropy =    -2620.06205630  energy(sigma->0) =    -2620.10188763


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time    0.8919: real time    0.9007
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  425.4193: real time  432.2331
    CORREC:  cpu time   85.5560: real time   90.9462
    CHARGE:  cpu time   12.6361: real time   12.6550
    --------------------------------------------
      LOOP:  cpu time  524.5853: real time  536.8500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1500471E-03  (-0.1410706E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0409431 magnetization      -0.1075953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.15828530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26647183
  PAW double counting   =    310172.25464184  -316567.85293075
  entropy T*S    EENTRO =        -0.07981216
  eigenvalues    EBANDS =    -40392.81922148
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14186901 eV

  energy without entropy =    -2620.06205686  energy(sigma->0) =    -2620.10196294


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time    0.8899: real time    0.8940
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  425.4463: real time  432.3020
    CORREC:  cpu time   89.7624: real time   90.9589
    CHARGE:  cpu time   12.7751: real time   12.7917
    --------------------------------------------
      LOOP:  cpu time  528.9616: real time  537.0687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1485977E-03  (-0.1390101E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0409881 magnetization      -0.1075879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.15441539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26660115
  PAW double counting   =    310172.27364557  -316567.87249533
  entropy T*S    EENTRO =        -0.07996092
  eigenvalues    EBANDS =    -40392.82265897
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14201761 eV

  energy without entropy =    -2620.06205669  energy(sigma->0) =    -2620.10203715


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time    0.8759: real time    0.8833
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  421.4349: real time  432.0546
    CORREC:  cpu time   81.0397: real time   90.7710
    CHARGE:  cpu time   12.6331: real time   12.6537
    --------------------------------------------
      LOOP:  cpu time  516.0695: real time  536.4874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1471516E-03  (-0.1369996E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0410329 magnetization      -0.1075805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.15061464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26672957
  PAW double counting   =    310172.29241690  -316567.89181933
  entropy T*S    EENTRO =        -0.08010896
  eigenvalues    EBANDS =    -40392.82603385
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14216476 eV

  energy without entropy =    -2620.06205580  energy(sigma->0) =    -2620.10211028


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8888
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  422.3288: real time  432.5310
    CORREC:  cpu time   81.1927: real time   90.9538
    CHARGE:  cpu time   12.5461: real time   12.6015
    --------------------------------------------
      LOOP:  cpu time  517.0364: real time  537.2037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1457476E-03  (-0.1350305E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0410774 magnetization      -0.1075732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.14690813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26685809
  PAW double counting   =    310172.31108855  -316567.91103960
  entropy T*S    EENTRO =        -0.08025631
  eigenvalues    EBANDS =    -40392.82931798
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14231051 eV

  energy without entropy =    -2620.06205420  energy(sigma->0) =    -2620.10218235


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8879
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  420.4331: real time  432.5301
    CORREC:  cpu time   85.4010: real time   90.9809
    CHARGE:  cpu time   12.7441: real time   12.7594
    --------------------------------------------
      LOOP:  cpu time  519.5430: real time  537.2733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1443708E-03  (-0.1331090E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0411213 magnetization      -0.1075657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.14328797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26698664
  PAW double counting   =    310172.32964939  -316567.93014264
  entropy T*S    EENTRO =        -0.08040299
  eigenvalues    EBANDS =    -40392.83252150
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14245488 eV

  energy without entropy =    -2620.06205189  energy(sigma->0) =    -2620.10225338


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8877
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  427.0821: real time  432.4048
    CORREC:  cpu time   85.6520: real time   91.0807
    CHARGE:  cpu time   12.7011: real time   12.7240
    --------------------------------------------
      LOOP:  cpu time  526.4000: real time  537.2108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1430355E-03  (-0.1312212E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0411647 magnetization      -0.1075581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.13971123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26711360
  PAW double counting   =    310172.34793065  -316567.94895477
  entropy T*S    EENTRO =        -0.08054902
  eigenvalues    EBANDS =    -40392.83569069
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14259792 eV

  energy without entropy =    -2620.06204889  energy(sigma->0) =    -2620.10232341


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8864
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  421.5749: real time  432.1267
    CORREC:  cpu time   85.4990: real time   91.0320
    CHARGE:  cpu time   12.7391: real time   12.7551
    --------------------------------------------
      LOOP:  cpu time  520.7768: real time  536.9149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1417187E-03  (-0.1293615E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0412078 magnetization      -0.1075505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.13619955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26723995
  PAW double counting   =    310172.36603302  -316567.96757990
  entropy T*S    EENTRO =        -0.08069441
  eigenvalues    EBANDS =    -40392.83880166
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14273964 eV

  energy without entropy =    -2620.06204522  energy(sigma->0) =    -2620.10239243


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8846
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  425.9942: real time  432.3187
    CORREC:  cpu time   81.2477: real time   91.0234
    CHARGE:  cpu time   12.6701: real time   12.7457
    --------------------------------------------
      LOOP:  cpu time  520.8768: real time  537.0911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404136E-03  (-0.1275022E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0412504 magnetization      -0.1075428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.13274383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26736547
  PAW double counting   =    310172.38395794  -316567.98601800
  entropy T*S    EENTRO =        -0.08083917
  eigenvalues    EBANDS =    -40392.84186472
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14288005 eV

  energy without entropy =    -2620.06204088  energy(sigma->0) =    -2620.10246046


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8846
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  425.4403: real time  432.3981
    CORREC:  cpu time   81.3466: real time   91.1582
    CHARGE:  cpu time   12.6591: real time   12.6747
    --------------------------------------------
      LOOP:  cpu time  520.3989: real time  537.2323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390792E-03  (-0.1256794E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0412925 magnetization      -0.1075351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.12932748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26749003
  PAW double counting   =    310172.40172927  -316568.00428880
  entropy T*S    EENTRO =        -0.08098331
  eigenvalues    EBANDS =    -40392.84490049
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14301913 eV

  energy without entropy =    -2620.06203582  energy(sigma->0) =    -2620.10252747


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time    0.8769: real time    0.8827
    SETDIJ:  cpu time    0.0710: real time    0.0710
    TRIAL :  cpu time  420.2871: real time  432.6043
    CORREC:  cpu time   80.9437: real time   90.7900
    CHARGE:  cpu time   12.6111: real time   12.6644
    --------------------------------------------
      LOOP:  cpu time  514.8047: real time  537.0818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1377725E-03  (-0.1238893E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0413341 magnetization      -0.1075276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.12595934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26761392
  PAW double counting   =    310172.41927931  -316568.02232822
  entropy T*S    EENTRO =        -0.08112686
  eigenvalues    EBANDS =    -40392.84789677
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14315690 eV

  energy without entropy =    -2620.06203004  energy(sigma->0) =    -2620.10259347


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8875
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  427.0871: real time  432.3699
    CORREC:  cpu time   81.3176: real time   91.1064
    CHARGE:  cpu time   12.6361: real time   12.6919
    --------------------------------------------
      LOOP:  cpu time  521.9946: real time  537.1723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364897E-03  (-0.1221387E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0413751 magnetization      -0.1075200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.12261025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26773600
  PAW double counting   =    310172.43650164  -316568.04002526
  entropy T*S    EENTRO =        -0.08126985
  eigenvalues    EBANDS =    -40392.85088617
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14329339 eV

  energy without entropy =    -2620.06202354  energy(sigma->0) =    -2620.10265847


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8858
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  421.6229: real time  432.2112
    CORREC:  cpu time   81.1347: real time   90.9488
    CHARGE:  cpu time   12.6041: real time   12.6538
    --------------------------------------------
      LOOP:  cpu time  516.3145: real time  536.8167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1352429E-03  (-0.1203861E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0414150 magnetization      -0.1075125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.11929596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26785671
  PAW double counting   =    310172.45342103  -316568.05740504
  entropy T*S    EENTRO =        -0.08141228
  eigenvalues    EBANDS =    -40392.85385304
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14342863 eV

  energy without entropy =    -2620.06201636  energy(sigma->0) =    -2620.10272250


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8884
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  425.2863: real time  432.1313
    CORREC:  cpu time   85.6320: real time   91.1319
    CHARGE:  cpu time   12.7021: real time   12.7619
    --------------------------------------------
      LOOP:  cpu time  524.5753: real time  537.0311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1339655E-03  (-0.1186544E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0414543 magnetization      -0.1075052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.11595370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26797364
  PAW double counting   =    310172.46983853  -316568.07425410
  entropy T*S    EENTRO =        -0.08155416
  eigenvalues    EBANDS =    -40392.85687222
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14356260 eV

  energy without entropy =    -2620.06200844  energy(sigma->0) =    -2620.10278552


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time    0.8919: real time    0.8992
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  421.6219: real time  432.2391
    CORREC:  cpu time   80.8787: real time   90.6878
    CHARGE:  cpu time   12.5961: real time   12.6502
    --------------------------------------------
      LOOP:  cpu time  516.0955: real time  537.4267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1326968E-03  (-0.1168559E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0414929 magnetization      -0.1074984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.11262343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26808821
  PAW double counting   =    310172.48586735  -316568.09069721
  entropy T*S    EENTRO =        -0.08169547
  eigenvalues    EBANDS =    -40392.85989358
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14369530 eV

  energy without entropy =    -2620.06199983  energy(sigma->0) =    -2620.10284756


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8883
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  427.0981: real time  432.4164
    CORREC:  cpu time   85.6250: real time   91.1323
    CHARGE:  cpu time   12.7221: real time   12.7723
    --------------------------------------------
      LOOP:  cpu time  526.4120: real time  537.3311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1313019E-03  (-0.1151046E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0415308 magnetization      -0.1074920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.10928699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26820038
  PAW double counting   =    310172.50147201  -316568.10669765
  entropy T*S    EENTRO =        -0.08183623
  eigenvalues    EBANDS =    -40392.86293640
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14382660 eV

  energy without entropy =    -2620.06199037  energy(sigma->0) =    -2620.10290848


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8841
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  424.0235: real time  432.3630
    CORREC:  cpu time   85.6030: real time   91.1803
    CHARGE:  cpu time   12.7101: real time   12.7322
    --------------------------------------------
      LOOP:  cpu time  523.3074: real time  537.2961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1299555E-03  (-0.1133883E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0415679 magnetization      -0.1074860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.10598214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26831162
  PAW double counting   =    310172.51687192  -316568.12247814
  entropy T*S    EENTRO =        -0.08197646
  eigenvalues    EBANDS =    -40392.86596110
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14395655 eV

  energy without entropy =    -2620.06198009  energy(sigma->0) =    -2620.10296832


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time    0.8889: real time    0.8959
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  420.9370: real time  432.1060
    CORREC:  cpu time   85.3110: real time   90.8719
    CHARGE:  cpu time   12.7061: real time   12.7266
    --------------------------------------------
      LOOP:  cpu time  519.9290: real time  536.7171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286418E-03  (-0.1116953E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0416044 magnetization      -0.1074803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.10268456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26842111
  PAW double counting   =    310172.53186291  -316568.13783062
  entropy T*S    EENTRO =        -0.08211620
  eigenvalues    EBANDS =    -40392.86899508
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14408519 eV

  energy without entropy =    -2620.06196900  energy(sigma->0) =    -2620.10302710


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time    0.8949: real time    0.9012
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  421.7929: real time  432.3293
    CORREC:  cpu time   85.2460: real time   90.7822
    CHARGE:  cpu time   12.7191: real time   12.7585
    --------------------------------------------
      LOOP:  cpu time  520.7398: real time  536.9036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1273409E-03  (-0.1100416E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0416401 magnetization      -0.1074749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.09941735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26852948
  PAW double counting   =    310172.54660283  -316568.15291504
  entropy T*S    EENTRO =        -0.08225545
  eigenvalues    EBANDS =    -40392.87201377
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14421254 eV

  energy without entropy =    -2620.06195708  energy(sigma->0) =    -2620.10308481


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8886
    SETDIJ:  cpu time    0.0700: real time    0.0708
    TRIAL :  cpu time  426.2542: real time  432.1687
    CORREC:  cpu time   89.8113: real time   90.9898
    CHARGE:  cpu time   12.7571: real time   12.8052
    --------------------------------------------
      LOOP:  cpu time  529.7955: real time  536.9804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1260802E-03  (-0.1084429E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0416753 magnetization      -0.1074699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.09616779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26863616
  PAW double counting   =    310172.56106943  -316568.16770801
  entropy T*S    EENTRO =        -0.08239427
  eigenvalues    EBANDS =    -40392.87503046
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14433862 eV

  energy without entropy =    -2620.06194435  energy(sigma->0) =    -2620.10314148


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8872
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  421.1370: real time  432.3213
    CORREC:  cpu time   85.2440: real time   90.6692
    CHARGE:  cpu time   12.6531: real time   12.6677
    --------------------------------------------
      LOOP:  cpu time  520.0159: real time  536.6814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1248833E-03  (-0.1068725E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0417098 magnetization      -0.1074653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.09295051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26874166
  PAW double counting   =    310172.57530203  -316568.18225390
  entropy T*S    EENTRO =        -0.08253268
  eigenvalues    EBANDS =    -40392.87802603
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14446350 eV

  energy without entropy =    -2620.06193082  energy(sigma->0) =    -2620.10319716


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8893
    SETDIJ:  cpu time    0.0700: real time    0.0708
    TRIAL :  cpu time  421.2720: real time  432.5707
    CORREC:  cpu time   88.0376: real time   93.4552
    CHARGE:  cpu time   12.6041: real time   12.6555
    --------------------------------------------
      LOOP:  cpu time  522.8925: real time  539.7004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1237108E-03  (-0.1053051E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0417438 magnetization      -0.1074610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.08974564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26884535
  PAW double counting   =    310172.58917409  -316568.19642239
  entropy T*S    EENTRO =        -0.08267070
  eigenvalues    EBANDS =    -40392.88102346
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14458721 eV

  energy without entropy =    -2620.06191651  energy(sigma->0) =    -2620.10325186


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8847
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  429.2897: real time  434.1227
    CORREC:  cpu time   89.7584: real time   90.9162
    CHARGE:  cpu time   12.7951: real time   12.8455
    --------------------------------------------
      LOOP:  cpu time  532.8170: real time  538.9028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1225221E-03  (-0.1037682E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0417774 magnetization      -0.1074570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.08654491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26894679
  PAW double counting   =    310172.60268146  -316568.21020919
  entropy T*S    EENTRO =        -0.08280834
  eigenvalues    EBANDS =    -40392.88403072
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14470973 eV

  energy without entropy =    -2620.06190139  energy(sigma->0) =    -2620.10330556


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8837
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  420.2061: real time  432.2726
    CORREC:  cpu time   85.3370: real time   90.8297
    CHARGE:  cpu time   12.8590: real time   12.8765
    --------------------------------------------
      LOOP:  cpu time  519.3640: real time  536.9866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1213624E-03  (-0.1022621E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0418108 magnetization      -0.1074534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.08339246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26904761
  PAW double counting   =    310172.61603277  -316568.22382834
  entropy T*S    EENTRO =        -0.08294564
  eigenvalues    EBANDS =    -40392.88699985
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14483109 eV

  energy without entropy =    -2620.06188546  energy(sigma->0) =    -2620.10335827


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8874
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  427.3600: real time  432.2232
    CORREC:  cpu time   81.3036: real time   91.0968
    CHARGE:  cpu time   12.5871: real time   12.6362
    --------------------------------------------
      LOOP:  cpu time  522.2246: real time  536.9735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1202301E-03  (-0.1007070E-03)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0418437 magnetization      -0.1074503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.08028615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26914801
  PAW double counting   =    310172.62919725  -316568.23724946
  entropy T*S    EENTRO =        -0.08308258
  eigenvalues    EBANDS =    -40392.88993285
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14495132 eV

  energy without entropy =    -2620.06186875  energy(sigma->0) =    -2620.10341004


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8870
    SETDIJ:  cpu time    0.0710: real time    0.0708
    TRIAL :  cpu time  426.0842: real time  432.5287
    CORREC:  cpu time   81.2546: real time   91.0603
    CHARGE:  cpu time   12.6191: real time   12.6357
    --------------------------------------------
      LOOP:  cpu time  520.9288: real time  537.2392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1190005E-03  (-0.9917748E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0418763 magnetization      -0.1074475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.07722346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26924790
  PAW double counting   =    310172.64226203  -316568.25055815
  entropy T*S    EENTRO =        -0.08321917
  eigenvalues    EBANDS =    -40392.89283358
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14507032 eV

  energy without entropy =    -2620.06185115  energy(sigma->0) =    -2620.10346074


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8888
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  421.2760: real time  432.4046
    CORREC:  cpu time   89.8143: real time   91.0107
    CHARGE:  cpu time   12.7311: real time   12.7676
    --------------------------------------------
      LOOP:  cpu time  524.7842: real time  537.1880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177913E-03  (-0.9770793E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0419084 magnetization      -0.1074452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.07420095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26934729
  PAW double counting   =    310172.65523402  -316568.26376188
  entropy T*S    EENTRO =        -0.08335547
  eigenvalues    EBANDS =    -40392.89570495
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14518812 eV

  energy without entropy =    -2620.06183264  energy(sigma->0) =    -2620.10351038


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8874
    SETDIJ:  cpu time    0.0700: real time    0.0715
    TRIAL :  cpu time  425.4403: real time  432.2704
    CORREC:  cpu time   81.3076: real time   91.1072
    CHARGE:  cpu time   12.7121: real time   12.7728
    --------------------------------------------
      LOOP:  cpu time  520.4379: real time  537.1684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1166591E-03  (-0.9625412E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0419402 magnetization      -0.1074433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.07120498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26944555
  PAW double counting   =    310172.66799482  -316568.27673931
  entropy T*S    EENTRO =        -0.08349151
  eigenvalues    EBANDS =    -40392.89856289
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14530478 eV

  energy without entropy =    -2620.06181327  energy(sigma->0) =    -2620.10355902


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8863
    SETDIJ:  cpu time    0.0710: real time    0.0709
    TRIAL :  cpu time  425.3363: real time  432.1533
    CORREC:  cpu time   81.4306: real time   91.2244
    CHARGE:  cpu time   12.6171: real time   12.6281
    --------------------------------------------
      LOOP:  cpu time  520.3359: real time  537.0077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155356E-03  (-0.9484594E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0419716 magnetization      -0.1074419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.06826256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26954369
  PAW double counting   =    310172.68069786  -316568.28964908
  entropy T*S    EENTRO =        -0.08362732
  eigenvalues    EBANDS =    -40392.90137622
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14542031 eV

  energy without entropy =    -2620.06179299  energy(sigma->0) =    -2620.10360665


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8862
    SETDIJ:  cpu time    0.0700: real time    0.0707
    TRIAL :  cpu time  422.6228: real time  432.1461
    CORREC:  cpu time   89.5384: real time   90.7197
    CHARGE:  cpu time   12.7441: real time   12.7944
    --------------------------------------------
      LOOP:  cpu time  525.8571: real time  536.6672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1144668E-03  (-0.9351364E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0420026 magnetization      -0.1074409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.06536680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26964141
  PAW double counting   =    310172.69329165  -316568.30243866
  entropy T*S    EENTRO =        -0.08376299
  eigenvalues    EBANDS =    -40392.90415257
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14553478 eV

  energy without entropy =    -2620.06177179  energy(sigma->0) =    -2620.10365328


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8855
    SETDIJ:  cpu time    0.0700: real time    0.0708
    TRIAL :  cpu time  426.9691: real time  432.2863
    CORREC:  cpu time   85.5960: real time   91.0100
    CHARGE:  cpu time   12.5931: real time   12.6482
    --------------------------------------------
      LOOP:  cpu time  526.1180: real time  536.9436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1135047E-03  (-0.9221501E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0420331 magnetization      -0.1074405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.06250492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26973810
  PAW double counting   =    310172.70568602  -316568.31501594
  entropy T*S    EENTRO =        -0.08389855
  eigenvalues    EBANDS =    -40392.90690608
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14564828 eV

  energy without entropy =    -2620.06174973  energy(sigma->0) =    -2620.10369901


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time    0.8989: real time    0.9043
    SETDIJ:  cpu time    0.0690: real time    0.0708
    TRIAL :  cpu time  421.6979: real time  432.3374
    CORREC:  cpu time   81.3656: real time   91.1529
    CHARGE:  cpu time   12.6541: real time   12.6761
    --------------------------------------------
      LOOP:  cpu time  516.6994: real time  537.1856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1125812E-03  (-0.9087667E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0420630 magnetization      -0.1074406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.05967612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26983392
  PAW double counting   =    310172.71788257  -316568.32738232
  entropy T*S    EENTRO =        -0.08403401
  eigenvalues    EBANDS =    -40392.90963787
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14576086 eV

  energy without entropy =    -2620.06172685  energy(sigma->0) =    -2620.10374386


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8885
    SETDIJ:  cpu time    0.0700: real time    0.0708
    TRIAL :  cpu time  425.8813: real time  432.1228
    CORREC:  cpu time   81.3636: real time   91.0792
    CHARGE:  cpu time   12.6081: real time   12.6543
    --------------------------------------------
      LOOP:  cpu time  520.8158: real time  536.8575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115827E-03  (-0.8953244E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0420923 magnetization      -0.1074412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.05688379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.26992900
  PAW double counting   =    310172.72991796  -316568.33957450
  entropy T*S    EENTRO =        -0.08416936
  eigenvalues    EBANDS =    -40392.91234463
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14587245 eV

  energy without entropy =    -2620.06170308  energy(sigma->0) =    -2620.10378777


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8887
    SETDIJ:  cpu time    0.0700: real time    0.0708
    TRIAL :  cpu time  425.4533: real time  432.2382
    CORREC:  cpu time   85.6170: real time   91.0168
    CHARGE:  cpu time   12.6361: real time   12.6773
    --------------------------------------------
      LOOP:  cpu time  524.6732: real time  536.9363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1105586E-03  (-0.8823123E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0421210 magnetization      -0.1074425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.05411936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.27002311
  PAW double counting   =    310172.74177317  -316568.35157143
  entropy T*S    EENTRO =        -0.08430467
  eigenvalues    EBANDS =    -40392.91503664
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14598300 eV

  energy without entropy =    -2620.06167834  energy(sigma->0) =    -2620.10383067


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8874
    SETDIJ:  cpu time    0.0880: real time    0.0880
    TRIAL :  cpu time  420.5341: real time  432.0836
    CORREC:  cpu time   89.5734: real time   90.7369
    CHARGE:  cpu time   12.7511: real time   12.7978
    --------------------------------------------
      LOOP:  cpu time  523.8414: real time  536.6391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095933E-03  (-0.8688770E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0421488 magnetization      -0.1074443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.05138680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.27011633
  PAW double counting   =    310172.75349595  -316568.36341934
  entropy T*S    EENTRO =        -0.08443991
  eigenvalues    EBANDS =    -40392.91771159
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14609260 eV

  energy without entropy =    -2620.06165269  energy(sigma->0) =    -2620.10387264


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time    0.8909: real time    0.8980
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  421.7959: real time  431.7950
    CORREC:  cpu time   85.3160: real time   90.7315
    CHARGE:  cpu time   12.6651: real time   12.6772
    --------------------------------------------
      LOOP:  cpu time  520.7488: real time  536.2193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1085472E-03  (-0.8554456E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0421757 magnetization      -0.1074467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.04865500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.27020776
  PAW double counting   =    310172.76488269  -316568.37491046
  entropy T*S    EENTRO =        -0.08457511
  eigenvalues    EBANDS =    -40392.92040374
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14620115 eV

  energy without entropy =    -2620.06162604  energy(sigma->0) =    -2620.10391359


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time    0.8839: real time    0.8903
    SETDIJ:  cpu time    0.0710: real time    0.0707
    TRIAL :  cpu time  424.5805: real time  432.4972
    CORREC:  cpu time   81.3096: real time   91.1526
    CHARGE:  cpu time   12.6671: real time   12.6889
    --------------------------------------------
      LOOP:  cpu time  519.5240: real time  537.3436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074927E-03  (-0.8419038E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0422015 magnetization      -0.1074497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.04590382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.27029689
  PAW double counting   =    310172.77577978  -316568.38588929
  entropy T*S    EENTRO =        -0.08471027
  eigenvalues    EBANDS =    -40392.92313459
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14630864 eV

  energy without entropy =    -2620.06159837  energy(sigma->0) =    -2620.10395350


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8875
    SETDIJ:  cpu time    0.0700: real time    0.0708
    TRIAL :  cpu time  420.5201: real time  432.0925
    CORREC:  cpu time   89.5324: real time   90.7040
    CHARGE:  cpu time   12.7281: real time   12.7801
    --------------------------------------------
      LOOP:  cpu time  523.7474: real time  536.5784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064077E-03  (-0.8287289E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0422264 magnetization      -0.1074533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.04312978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.27038320
  PAW double counting   =    310172.78619734  -316568.39636047
  entropy T*S    EENTRO =        -0.08484545
  eigenvalues    EBANDS =    -40392.92591258
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14641505 eV

  energy without entropy =    -2620.06156960  energy(sigma->0) =    -2620.10399232


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8855
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  425.3403: real time  432.2177
    CORREC:  cpu time   85.3840: real time   90.9289
    CHARGE:  cpu time   12.7021: real time   12.7185
    --------------------------------------------
      LOOP:  cpu time  524.3803: real time  536.8690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053770E-03  (-0.8141487E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0422502 magnetization      -0.1074575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.04036342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.27046786
  PAW double counting   =    310172.79629812  -316568.40649613
  entropy T*S    EENTRO =        -0.08498055
  eigenvalues    EBANDS =    -40392.92869892
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14652042 eV

  energy without entropy =    -2620.06153987  energy(sigma->0) =    -2620.10403015


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8859
    SETDIJ:  cpu time    0.0700: real time    0.0709
    TRIAL :  cpu time  421.6959: real time  432.1115
    CORREC:  cpu time   81.1127: real time   90.9351
    CHARGE:  cpu time   12.6781: real time   12.7020
    --------------------------------------------
      LOOP:  cpu time  516.4475: real time  536.7485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041022E-03  (-0.8003181E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0422734 magnetization      -0.1074619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.03764018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.27055218
  PAW double counting   =    310172.80627212  -316568.41648414
  entropy T*S    EENTRO =        -0.08511565
  eigenvalues    EBANDS =    -40392.93146148
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14662452 eV

  energy without entropy =    -2620.06150888  energy(sigma->0) =    -2620.10406670


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8864
    SETDIJ:  cpu time    0.0700: real time    0.0708
    TRIAL :  cpu time  425.5903: real time  432.4495
    CORREC:  cpu time   81.1697: real time   90.9677
    CHARGE:  cpu time   12.6431: real time   12.6656
    --------------------------------------------
      LOOP:  cpu time  520.3589: real time  537.0742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1029477E-03  (-0.7865326E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0422958 magnetization      -0.1074665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.03497301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.27063781
  PAW double counting   =    310172.81637220  -316568.42658311
  entropy T*S    EENTRO =        -0.08525076
  eigenvalues    EBANDS =    -40392.93418324
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14672747 eV

  energy without entropy =    -2620.06147671  energy(sigma->0) =    -2620.10410209


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8857
    SETDIJ:  cpu time    0.0710: real time    0.0708
    TRIAL :  cpu time  425.7333: real time  432.0241
    CORREC:  cpu time   81.1297: real time   90.9777
    CHARGE:  cpu time   12.6551: real time   12.7054
    --------------------------------------------
      LOOP:  cpu time  520.4789: real time  536.7057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017767E-03  (-0.7732418E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0423176 magnetization      -0.1074715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.03241458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.27072496
  PAW double counting   =    310172.82669591  -316568.43688771
  entropy T*S    EENTRO =        -0.08538595
  eigenvalues    EBANDS =    -40392.93681458
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14682925 eV

  energy without entropy =    -2620.06144330  energy(sigma->0) =    -2620.10413628


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8848
    SETDIJ:  cpu time    0.0720: real time    0.0719
    TRIAL :  cpu time  421.3249: real time  431.9180
    CORREC:  cpu time   89.5384: real time   90.6738
    CHARGE:  cpu time   12.7181: real time   12.7356
    --------------------------------------------
      LOOP:  cpu time  524.5393: real time  536.3229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007006E-03  (-0.7597888E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0423385 magnetization      -0.1074768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.02989595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.27081465
  PAW double counting   =    310172.83725672  -316568.44741412
  entropy T*S    EENTRO =        -0.08552121
  eigenvalues    EBANDS =    -40392.93942282
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14692995 eV

  energy without entropy =    -2620.06140874  energy(sigma->0) =    -2620.10416934


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time    0.8899: real time    0.8957
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  426.3712: real time  432.2405
    CORREC:  cpu time   81.2227: real time   90.9842
    EDDIAG:  cpu time   62.7825: real time   65.3387
    CHARGE:  cpu time   12.8540: real time   12.9060
    --------------------------------------------
      LOOP:  cpu time  584.2022: real time  602.4793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9954249E-04  (-0.7470767E-04)
 number of electron    2881.9999682 magnetization      -0.0000008
 augmentation part      858.0423578 magnetization      -0.1074808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9100.74453053
  Ewald energy   TEWEN  =   -169995.18766458
  -Hartree energ DENC   =   -124127.02757483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.27090628
  PAW double counting   =    310172.84813508  -316568.45823991
  entropy T*S    EENTRO =        -0.08565661
  eigenvalues    EBANDS =    -40392.94185242
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14702949 eV

  energy without entropy =    -2620.06137288  energy(sigma->0) =    -2620.10420119


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


  average scaling for gradient   0.4009


 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 -43.7394       2 -43.5808       3 -43.5856       4 -43.7360       5 -43.5580
       6 -43.8357       7 -43.7534       8 -43.6512       9 -45.9051      10 -45.9702
      11 -45.9131      12 -45.9567      13 -45.8791      14 -45.8621      15 -45.8668
      16 -45.8622      17 -46.1782      18 -45.9418      19 -46.1473      20 -45.9807
      21 -45.9435      22 -45.9587      23 -45.9700      24 -45.9265      25 -45.9997
      26 -45.9432      27 -45.9594      28 -45.9739      29 -46.1231      30 -45.9825
      31 -46.1581      32 -45.9424      33 -45.8319      34 -45.5903      35 -45.8063
      36 -45.6114      37 -45.5988      38 -45.5982      39 -45.6433      40 -45.5835
      41 -45.8438      42 -45.6256      43 -45.6513      44 -45.7943      45 -45.7364
      46 -45.8175      47 -45.9616      48 -45.6322      49 -45.7300      50 -45.5245
      51 -45.5340      52 -45.7140      53 -45.5497      54 -45.7284      55 -45.7820
      56 -45.5241      57 -45.5821      58 -45.5679      59 -45.6025      60 -45.5303
      61 -45.5540      62 -45.5517      63 -45.5501      64 -45.5487      65 -82.2606
      66 -82.2451      67 -82.2636      68 -82.2455      69 -82.2642      70 -82.2065
      71 -82.2662      72 -82.2116      73 -82.0493      74 -82.2833      75 -82.2314
      76 -82.2549      77 -82.2713      78 -82.2606      79 -82.2518      80 -82.2424
      81 -82.2157      82 -82.2060      83 -82.1728      84 -82.1990      85 -82.2340
      86 -82.1634      87 -82.2087      88 -82.2034      89 -82.2103      90 -82.1997
      91 -82.2068      92 -82.1666      93 -82.1450      94 -82.1322      95 -82.0608
      96 -82.1318      97 -82.2821      98 -82.1304      99 -82.3072     100 -82.1414
     101 -82.2817     102 -82.2651     103 -82.2623     104 -82.2965     105 -82.2297
     106 -82.3303     107 -82.2288     108 -82.2069     109 -82.2217     110 -82.1812
     111 -82.2136     112 -82.2027     113 -82.1752     114 -82.2138     115 -82.1980
     116 -82.2009     117 -82.1462     118 -82.1306     119 -82.1907     120 -82.1047
     121 -82.1815     122 -82.1653     123 -82.1329     124 -82.2251     125 -82.1362
     126 -82.1048     127 -82.1298     128 -82.1742     129 -76.3494     130 -76.2658
     131 -76.3416     132 -76.2766     133 -76.2849     134 -76.2470     135 -76.2619
     136 -76.2549     137 -76.3633     138 -76.3218     139 -76.3324     140 -76.3487
     141 -76.3747     142 -76.4250     143 -76.4413     144 -76.3938     145 -76.2950
     146 -76.2857     147 -76.2941     148 -76.2768     149 -76.2914     150 -76.2808
     151 -76.3300     152 -76.2914     153 -76.3345     154 -76.2807     155 -76.3106
     156 -76.2929     157 -76.3137     158 -76.2877     159 -71.2806     160 -71.2451
     161 -71.2567     162 -71.2872     163 -71.2651     164 -71.4399     165 -71.3287
     166 -71.4222     167 -71.3192     168 -71.1375     169 -71.2570     170 -71.2332
     171 -71.2329     172 -71.2435     173 -71.3495     174 -71.1648     175 -72.8521
     176 -72.9303     177 -72.8946     178 -72.9392     179 -72.9668     180 -72.9418
     181 -73.0264     182 -72.9468     183 -72.2702     184 -72.2553     185 -72.3273
     186 -72.2538     187 -72.2493     188 -72.2585     189 -72.2678     190 -72.2370
     191 -72.2960     192 -72.2431     193 -72.3170     194 -72.3058     195 -72.2996
     196 -72.2865     197 -72.3149     198 -72.3229     199 -72.2738     200 -72.2204
     201 -72.2456     202 -72.2463     203 -72.2699     204 -72.3171     205 -72.2861
     206 -72.3125     207 -72.2467     208 -72.2432     209 -72.3333     210 -72.2064
     211 -72.2304     212 -72.1893     213 -72.2118     214 -72.2029     215 -73.0053
     216 -72.2027     217 -73.0825     218 -72.1984     219 -72.2098     220 -72.1781
     221 -72.2047     222 -72.1945     223 -72.1995     224 -72.1247     225 -72.1616
     226 -72.1746     227 -72.2724     228 -72.2013     229 -72.3614     230 -72.1710
     231 -72.2527     232 -72.2312     233 -72.2335     234 -72.2266     235 -72.8292
     236 -72.2543     237 -72.9651     238 -72.2425     239 -72.9143     240 -72.1972
     241 -72.2429     242 -72.8964     243 -72.2926     244 -72.9147     245 -72.9162
     246 -72.2274     247 -72.3227     248 -72.1869     249 -72.3046     250 -72.2245
     251 -72.2535     252 -72.2079     253 -72.2516     254 -72.1811     255 -72.8522
     256 -72.2708     257 -72.3033     258 -72.8016     259 -72.3267     260 -72.8204
     261 -72.9477     262 -72.2867     263 -72.2738     264 -72.2200     265 -72.2577
     266 -72.2286     267 -72.2181     268 -72.2298     269 -72.2833     270 -72.2265
     271 -72.3177     272 -72.2189     273 -72.3436     274 -72.2115     275 -72.2242
     276 -72.1701     277 -72.1880     278 -72.1871     279 -72.8492     280 -72.2605
     281 -72.2827     282 -72.8163     283 -72.2955     284 -72.8585     285 -72.9937
     286 -72.2924     287 -72.8818     288 -72.7844     289 -72.8092     290 -72.8657
     291 -72.9222     292 -72.8879     293 -72.9700     294 -72.8150     295 -72.2676
     296 -72.2295     297 -72.3241     298 -72.2344     299 -72.2207     300 -72.2307
     301 -72.2536     302 -72.2014     303 -72.2897     304 -72.2152     305 -72.2760
     306 -72.2478     307 -72.3046     308 -72.2687     309 -72.3282     310 -72.2245
     311 -72.3056     312 -72.2550     313 -72.2915     314 -72.2780     315 -72.2742
     316 -72.3185     317 -72.3550     318 -72.3356     319 -72.8952     320 -72.9052
     321 -72.9402     322 -72.8879     323 -72.9381     324 -72.8851     325 -72.9568
     326 -72.9463     327 -72.2171     328 -72.2102     329 -72.2166     330 -72.2308
     331 -72.2226     332 -72.2125     333 -72.2094     334 -72.2035     335 -72.9680
     336 -72.2490     337 -73.0167     338 -72.2790     339 -72.2371     340 -72.2457
     341 -72.2781     342 -72.2409     343 -72.3160     344 -72.2570     345 -72.2903
     346 -72.3014     347 -72.2855     348 -72.4185     349 -72.3572     350 -72.4132
     351 -72.2224     352 -72.2579     353 -72.2572     354 -72.3040     355 -72.2186
     356 -72.1918     357 -72.1869     358 -72.2149     359 -72.2233     360 -72.2337
     361 -72.2355     362 -72.2264     363 -72.9453     364 -72.2313     365 -72.9980
     366 -72.2253     367 -78.8647     368 -78.9270
 
 
 
 E-fermi :   3.2539     XC(G=0):  -8.9920     alpha+bet : -9.3524


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8827      1.00000
      2     -54.8442      1.00000
      3     -54.0032      1.00000
      4     -53.9991      1.00000
      5     -53.9976      1.00000
      6     -53.9829      1.00000
      7     -53.9717      1.00000
      8     -53.9418      1.00000
      9     -53.9382      1.00000
     10     -53.9227      1.00000
     11     -53.9209      1.00000
     12     -53.9196      1.00000
     13     -53.9189      1.00000
     14     -53.9172      1.00000
     15     -53.9172      1.00000
     16     -53.9148      1.00000
     17     -53.9123      1.00000
     18     -53.9076      1.00000
     19     -53.9055      1.00000
     20     -53.9048      1.00000
     21     -53.9027      1.00000
     22     -53.9013      1.00000
     23     -53.9008      1.00000
     24     -53.9006      1.00000
     25     -53.9003      1.00000
     26     -53.8998      1.00000
     27     -53.8972      1.00000
     28     -53.8970      1.00000
     29     -53.8970      1.00000
     30     -53.8966      1.00000
     31     -53.8890      1.00000
     32     -53.8878      1.00000
     33     -53.8875      1.00000
     34     -53.8830      1.00000
     35     -53.8817      1.00000
     36     -53.8783      1.00000
     37     -53.8749      1.00000
     38     -53.8723      1.00000
     39     -53.8712      1.00000
     40     -53.8696      1.00000
     41     -53.8670      1.00000
     42     -53.8668      1.00000
     43     -53.8654      1.00000
     44     -53.8638      1.00000
     45     -53.8585      1.00000
     46     -53.8568      1.00000
     47     -53.8554      1.00000
     48     -53.8511      1.00000
     49     -53.8500      1.00000
     50     -53.8470      1.00000
     51     -53.8460      1.00000
     52     -53.8430      1.00000
     53     -53.8429      1.00000
     54     -53.8412      1.00000
     55     -53.8404      1.00000
     56     -53.8384      1.00000
     57     -53.8354      1.00000
     58     -53.8282      1.00000
     59     -53.8210      1.00000
     60     -53.8182      1.00000
     61     -53.8113      1.00000
     62     -53.8097      1.00000
     63     -53.8072      1.00000
     64     -53.8065      1.00000
     65     -53.8025      1.00000
     66     -53.8006      1.00000
     67     -53.7980      1.00000
     68     -53.7975      1.00000
     69     -53.7935      1.00000
     70     -53.7847      1.00000
     71     -53.7787      1.00000
     72     -53.7708      1.00000
     73     -53.7695      1.00000
     74     -53.7672      1.00000
     75     -53.7645      1.00000
     76     -53.7641      1.00000
     77     -53.7615      1.00000
     78     -53.7594      1.00000
     79     -53.7377      1.00000
     80     -53.7374      1.00000
     81     -53.7331      1.00000
     82     -53.7276      1.00000
     83     -53.7266      1.00000
     84     -53.7243      1.00000
     85     -53.7200      1.00000
     86     -53.7181      1.00000
     87     -53.7115      1.00000
     88     -53.7107      1.00000
     89     -53.7049      1.00000
     90     -53.6990      1.00000
     91     -53.6974      1.00000
     92     -53.6950      1.00000
     93     -53.6935      1.00000
     94     -53.6795      1.00000
     95     -53.6774      1.00000
     96     -53.6108      1.00000
     97     -53.5133      1.00000
     98     -53.5085      1.00000
     99     -49.6881      1.00000
    100     -49.6320      1.00000
    101     -49.6131      1.00000
    102     -49.6041      1.00000
    103     -49.5993      1.00000
    104     -49.5886      1.00000
    105     -49.5776      1.00000
    106     -49.5661      1.00000
    107     -49.5657      1.00000
    108     -49.5590      1.00000
    109     -49.5502      1.00000
    110     -49.5466      1.00000
    111     -49.5406      1.00000
    112     -49.5394      1.00000
    113     -49.5385      1.00000
    114     -49.5379      1.00000
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    120     -49.5329      1.00000
    121     -49.5325      1.00000
    122     -49.5324      1.00000
    123     -49.5293      1.00000
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    125     -49.5266      1.00000
    126     -49.5208      1.00000
    127     -49.5200      1.00000
    128     -49.5168      1.00000
    129     -49.5153      1.00000
    130     -49.5152      1.00000
    131     -49.5123      1.00000
    132     -49.5096      1.00000
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    134     -49.5076      1.00000
    135     -49.5071      1.00000
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    138     -49.5007      1.00000
    139     -49.4987      1.00000
    140     -49.4984      1.00000
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    143     -49.4963      1.00000
    144     -49.4945      1.00000
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    147     -49.4920      1.00000
    148     -49.4875      1.00000
    149     -49.4853      1.00000
    150     -49.4839      1.00000
    151     -49.4823      1.00000
    152     -49.4779      1.00000
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    178     -49.4378      1.00000
    179     -49.4369      1.00000
    180     -49.4345      1.00000
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    182     -49.4304      1.00000
    183     -49.4231      1.00000
    184     -49.4212      1.00000
    185     -49.4157      1.00000
    186     -49.4137      1.00000
    187     -49.4075      1.00000
    188     -49.4025      1.00000
    189     -49.4010      1.00000
    190     -49.3907      1.00000
    191     -49.3702      1.00000
    192     -49.3694      1.00000
    193     -49.3694      1.00000
    194     -49.3546      1.00000
    195     -38.7775      1.00000
    196     -38.7578      1.00000
    197     -38.7026      1.00000
    198     -38.6996      1.00000
    199     -38.6841      1.00000
    200     -38.6801      1.00000
    201     -38.6761      1.00000
    202     -38.6631      1.00000
    203     -38.6592      1.00000
    204     -38.6149      1.00000
    205     -38.6016      1.00000
    206     -38.5993      1.00000
    207     -38.5878      1.00000
    208     -38.5794      1.00000
    209     -38.5240      1.00000
    210     -38.5233      1.00000
    211     -38.5194      1.00000
    212     -38.5162      1.00000
    213     -38.5100      1.00000
    214     -38.4957      1.00000
    215     -38.4881      1.00000
    216     -38.4534      1.00000
    217     -38.4497      1.00000
    218     -38.4269      1.00000
    219     -37.3293      1.00000
    220     -37.3133      1.00000
    221     -37.3031      1.00000
    222     -37.2814      1.00000
    223     -37.1520      1.00000
    224     -37.1410      1.00000
    225     -37.1379      1.00000
    226     -37.1303      1.00000
    227     -37.1273      1.00000
    228     -37.1210      1.00000
    229     -37.1140      1.00000
    230     -37.1123      1.00000
    231     -37.1081      1.00000
    232     -37.1062      1.00000
    233     -37.0987      1.00000
    234     -37.0977      1.00000
    235     -37.0937      1.00000
    236     -37.0920      1.00000
    237     -37.0784      1.00000
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    240     -37.0231      1.00000
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    245     -37.0014      1.00000
    246     -36.9901      1.00000
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    250     -36.9240      1.00000
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    262     -36.7561      1.00000
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    272     -36.7041      1.00000
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    275     -31.2837      1.00000
    276     -31.2737      1.00000
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    280     -31.1914      1.00000
    281     -18.6036      1.00000
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    290     -18.4792      1.00000
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   1637       6.8336      0.00000
   1638       6.8428      0.00000
   1639       6.8441      0.00000
   1640       6.8675      0.00000
   1641       6.8800      0.00000
   1642       6.8981      0.00000
   1643       6.9162      0.00000
   1644       6.9175      0.00000
   1645       6.9381      0.00000
   1646       6.9600      0.00000
   1647       6.9692      0.00000
   1648       6.9744      0.00000
   1649       6.9832      0.00000
   1650       7.0016      0.00000
   1651       7.0024      0.00000
   1652       7.0123      0.00000
   1653       7.0268      0.00000
   1654       7.0348      0.00000
   1655       7.0432      0.00000
   1656       7.0558      0.00000
   1657       7.0757      0.00000
   1658       7.0820      0.00000
   1659       7.0957      0.00000
   1660       7.1088      0.00000
   1661       7.1202      0.00000
   1662       7.1310      0.00000
   1663       7.1461      0.00000
   1664       7.1592      0.00000
   1665       7.1755      0.00000
   1666       7.1852      0.00000
   1667       7.2027      0.00000
   1668       7.2112      0.00000
   1669       7.2236      0.00000
   1670       7.2275      0.00000
   1671       7.2428      0.00000
   1672       7.2511      0.00000
   1673       7.2638      0.00000
   1674       7.2719      0.00000
   1675       7.2854      0.00000
   1676       7.2943      0.00000
   1677       7.3144      0.00000
   1678       7.3276      0.00000
   1679       7.3318      0.00000
   1680       7.3398      0.00000
   1681       7.3593      0.00000
   1682       7.3754      0.00000
   1683       7.3807      0.00000
   1684       7.3951      0.00000
   1685       7.4084      0.00000
   1686       7.4181      0.00000
   1687       7.4381      0.00000
   1688       7.4506      0.00000
   1689       7.4631      0.00000
   1690       7.4772      0.00000
   1691       7.4892      0.00000
   1692       7.5156      0.00000
   1693       7.5473      0.00000
   1694       7.5711      0.00000
   1695       7.5924      0.00000
   1696       7.6120      0.00000
   1697       7.6171      0.00000
   1698       7.6300      0.00000
   1699       7.6530      0.00000
   1700       7.6742      0.00000
   1701       7.6896      0.00000
   1702       7.7220      0.00000
   1703       7.7317      0.00000
   1704       7.7503      0.00000
   1705       7.7620      0.00000
   1706       7.7782      0.00000
   1707       7.7915      0.00000
   1708       7.8105      0.00000
   1709       7.8322      0.00000
   1710       7.8546      0.00000
   1711       7.8625      0.00000
   1712       7.8833      0.00000
   1713       7.8908      0.00000
   1714       7.9153      0.00000
   1715       7.9279      0.00000
   1716       7.9601      0.00000
   1717       7.9717      0.00000
   1718       7.9913      0.00000
   1719       8.0109      0.00000
   1720       8.0354      0.00000
   1721       8.0466      0.00000
   1722       8.0713      0.00000
   1723       8.1068      0.00000
   1724       8.1381      0.00000
   1725       8.1578      0.00000
   1726       8.1894      0.00000
   1727       8.2189      0.00000
   1728       8.2654      0.00000
   1729       8.2955      0.00000
   1730       8.3822      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8857      1.00000
      2     -54.7956      1.00000
      3     -54.0345      1.00000
      4     -54.0263      1.00000
      5     -54.0156      1.00000
      6     -54.0101      1.00000
      7     -54.0084      1.00000
      8     -54.0021      1.00000
      9     -54.0018      1.00000
     10     -53.9944      1.00000
     11     -53.9911      1.00000
     12     -53.9910      1.00000
     13     -53.9897      1.00000
     14     -53.9692      1.00000
     15     -53.9689      1.00000
     16     -53.9483      1.00000
     17     -53.9473      1.00000
     18     -53.9469      1.00000
     19     -53.9381      1.00000
     20     -53.9357      1.00000
     21     -53.9237      1.00000
     22     -53.9223      1.00000
     23     -53.9218      1.00000
     24     -53.9135      1.00000
     25     -53.9060      1.00000
     26     -53.9026      1.00000
     27     -53.9021      1.00000
     28     -53.9018      1.00000
     29     -53.9013      1.00000
     30     -53.8972      1.00000
     31     -53.8894      1.00000
     32     -53.8795      1.00000
     33     -53.8752      1.00000
     34     -53.8747      1.00000
     35     -53.8690      1.00000
     36     -53.8671      1.00000
     37     -53.8669      1.00000
     38     -53.8615      1.00000
     39     -53.8542      1.00000
     40     -53.8536      1.00000
     41     -53.8510      1.00000
     42     -53.8506      1.00000
     43     -53.8495      1.00000
     44     -53.8483      1.00000
     45     -53.8468      1.00000
     46     -53.8439      1.00000
     47     -53.8342      1.00000
     48     -53.8318      1.00000
     49     -53.8314      1.00000
     50     -53.8307      1.00000
     51     -53.8302      1.00000
     52     -53.8296      1.00000
     53     -53.8289      1.00000
     54     -53.8205      1.00000
     55     -53.8104      1.00000
     56     -53.8101      1.00000
     57     -53.8091      1.00000
     58     -53.8078      1.00000
     59     -53.8066      1.00000
     60     -53.7995      1.00000
     61     -53.7994      1.00000
     62     -53.7899      1.00000
     63     -53.7804      1.00000
     64     -53.7751      1.00000
     65     -53.7748      1.00000
     66     -53.7695      1.00000
     67     -53.7672      1.00000
     68     -53.7494      1.00000
     69     -53.7414      1.00000
     70     -53.7409      1.00000
     71     -53.7358      1.00000
     72     -53.7346      1.00000
     73     -53.7320      1.00000
     74     -53.7298      1.00000
     75     -53.7275      1.00000
     76     -53.7218      1.00000
     77     -53.7041      1.00000
     78     -53.7000      1.00000
     79     -53.6997      1.00000
     80     -53.6962      1.00000
     81     -53.6953      1.00000
     82     -53.6939      1.00000
     83     -53.6900      1.00000
     84     -53.6892      1.00000
     85     -53.6885      1.00000
     86     -53.6813      1.00000
     87     -53.6729      1.00000
     88     -53.6688      1.00000
     89     -53.6686      1.00000
     90     -53.6679      1.00000
     91     -53.6604      1.00000
     92     -53.6597      1.00000
     93     -53.6546      1.00000
     94     -53.6536      1.00000
     95     -53.6424      1.00000
     96     -53.6340      1.00000
     97     -53.6252      1.00000
     98     -53.6227      1.00000
     99     -49.5958      1.00000
    100     -49.5946      1.00000
    101     -49.5936      1.00000
    102     -49.5926      1.00000
    103     -49.5926      1.00000
    104     -49.5899      1.00000
    105     -49.5836      1.00000
    106     -49.5829      1.00000
    107     -49.5802      1.00000
    108     -49.5772      1.00000
    109     -49.5695      1.00000
    110     -49.5665      1.00000
    111     -49.5664      1.00000
    112     -49.5643      1.00000
    113     -49.5595      1.00000
    114     -49.5577      1.00000
    115     -49.5542      1.00000
    116     -49.5535      1.00000
    117     -49.5509      1.00000
    118     -49.5482      1.00000
    119     -49.5402      1.00000
    120     -49.5374      1.00000
    121     -49.5371      1.00000
    122     -49.5330      1.00000
    123     -49.5304      1.00000
    124     -49.5300      1.00000
    125     -49.5295      1.00000
    126     -49.5288      1.00000
    127     -49.5282      1.00000
    128     -49.5270      1.00000
    129     -49.5263      1.00000
    130     -49.5247      1.00000
    131     -49.5245      1.00000
    132     -49.5226      1.00000
    133     -49.5220      1.00000
    134     -49.5211      1.00000
    135     -49.5207      1.00000
    136     -49.5188      1.00000
    137     -49.5181      1.00000
    138     -49.5176      1.00000
    139     -49.5152      1.00000
    140     -49.5141      1.00000
    141     -49.5131      1.00000
    142     -49.5114      1.00000
    143     -49.5105      1.00000
    144     -49.5090      1.00000
    145     -49.5087      1.00000
    146     -49.5085      1.00000
    147     -49.5084      1.00000
    148     -49.5080      1.00000
    149     -49.5078      1.00000
    150     -49.5076      1.00000
    151     -49.5075      1.00000
    152     -49.5061      1.00000
    153     -49.5034      1.00000
    154     -49.5031      1.00000
    155     -49.5019      1.00000
    156     -49.5002      1.00000
    157     -49.4963      1.00000
    158     -49.4963      1.00000
    159     -49.4917      1.00000
    160     -49.4905      1.00000
    161     -49.4888      1.00000
    162     -49.4887      1.00000
    163     -49.4872      1.00000
    164     -49.4855      1.00000
    165     -49.4826      1.00000
    166     -49.4796      1.00000
    167     -49.4760      1.00000
    168     -49.4751      1.00000
    169     -49.4747      1.00000
    170     -49.4729      1.00000
    171     -49.4699      1.00000
    172     -49.4669      1.00000
    173     -49.4664      1.00000
    174     -49.4641      1.00000
    175     -49.4631      1.00000
    176     -49.4628      1.00000
    177     -49.4595      1.00000
    178     -49.4566      1.00000
    179     -49.4519      1.00000
    180     -49.4517      1.00000
    181     -49.4497      1.00000
    182     -49.4475      1.00000
    183     -49.4454      1.00000
    184     -49.4432      1.00000
    185     -49.4398      1.00000
    186     -49.4383      1.00000
    187     -49.4364      1.00000
    188     -49.4300      1.00000
    189     -49.4296      1.00000
    190     -49.4129      1.00000
    191     -49.3841      1.00000
    192     -49.3707      1.00000
    193     -49.3600      1.00000
    194     -49.2593      1.00000
    195     -38.7802      1.00000
    196     -38.7613      1.00000
    197     -38.7048      1.00000
    198     -38.7029      1.00000
    199     -38.6869      1.00000
    200     -38.6829      1.00000
    201     -38.6793      1.00000
    202     -38.6662      1.00000
    203     -38.6623      1.00000
    204     -38.6173      1.00000
    205     -38.6037      1.00000
    206     -38.6014      1.00000
    207     -38.5850      1.00000
    208     -38.5794      1.00000
    209     -38.5219      1.00000
    210     -38.5214      1.00000
    211     -38.5169      1.00000
    212     -38.5158      1.00000
    213     -38.5096      1.00000
    214     -38.4936      1.00000
    215     -38.4874      1.00000
    216     -38.4520      1.00000
    217     -38.4482      1.00000
    218     -38.4257      1.00000
    219     -37.3278      1.00000
    220     -37.3078      1.00000
    221     -37.3021      1.00000
    222     -37.2736      1.00000
    223     -37.1435      1.00000
    224     -37.1374      1.00000
    225     -37.1336      1.00000
    226     -37.1276      1.00000
    227     -37.1240      1.00000
    228     -37.1227      1.00000
    229     -37.1190      1.00000
    230     -37.1095      1.00000
    231     -37.1083      1.00000
    232     -37.1057      1.00000
    233     -37.0957      1.00000
    234     -37.0954      1.00000
    235     -37.0895      1.00000
    236     -37.0884      1.00000
    237     -37.0801      1.00000
    238     -37.0692      1.00000
    239     -37.0581      1.00000
    240     -37.0354      1.00000
    241     -37.0185      1.00000
    242     -37.0180      1.00000
    243     -37.0138      1.00000
    244     -37.0117      1.00000
    245     -36.9995      1.00000
    246     -36.9858      1.00000
    247     -36.9789      1.00000
    248     -36.9635      1.00000
    249     -36.9541      1.00000
    250     -36.9100      1.00000
    251     -36.9035      1.00000
    252     -36.9008      1.00000
    253     -36.8846      1.00000
    254     -36.8211      1.00000
    255     -36.8124      1.00000
    256     -36.8018      1.00000
    257     -36.7944      1.00000
    258     -36.7833      1.00000
    259     -36.7790      1.00000
    260     -36.7721      1.00000
    261     -36.7669      1.00000
    262     -36.7655      1.00000
    263     -36.7605      1.00000
    264     -36.7546      1.00000
    265     -36.7437      1.00000
    266     -36.7375      1.00000
    267     -36.7363      1.00000
    268     -36.7328      1.00000
    269     -36.7291      1.00000
    270     -36.7282      1.00000
    271     -36.7138      1.00000
    272     -36.7136      1.00000
    273     -36.7029      1.00000
    274     -36.6992      1.00000
    275     -31.3016      1.00000
    276     -31.2781      1.00000
    277     -31.2285      1.00000
    278     -31.2093      1.00000
    279     -31.1799      1.00000
    280     -31.1385      1.00000
    281     -18.6008      1.00000
    282     -18.5974      1.00000
    283     -18.5687      1.00000
    284     -18.5491      1.00000
    285     -18.5482      1.00000
    286     -18.5269      1.00000
    287     -18.5239      1.00000
    288     -18.4986      1.00000
    289     -18.4889      1.00000
    290     -18.4695      1.00000
    291     -18.4471      1.00000
    292     -18.4312      1.00000
    293     -18.4174      1.00000
    294     -18.4115      1.00000
    295     -18.4071      1.00000
    296     -18.3911      1.00000
    297     -18.3889      1.00000
    298     -18.3867      1.00000
    299     -18.3854      1.00000
    300     -18.3839      1.00000
    301     -18.3816      1.00000
    302     -18.3732      1.00000
    303     -18.3676      1.00000
    304     -18.3668      1.00000
    305     -18.3649      1.00000
    306     -18.3621      1.00000
    307     -18.3617      1.00000
    308     -18.3568      1.00000
    309     -18.3531      1.00000
    310     -18.3526      1.00000
    311     -18.3522      1.00000
    312     -18.3475      1.00000
    313     -18.3466      1.00000
    314     -18.3446      1.00000
    315     -18.3432      1.00000
    316     -18.3410      1.00000
    317     -18.3347      1.00000
    318     -18.3339      1.00000
    319     -18.3296      1.00000
    320     -18.3260      1.00000
    321     -18.3255      1.00000
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    326     -18.3117      1.00000
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    336     -18.2851      1.00000
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   1632       6.6741      0.00000
   1633       6.7053      0.00000
   1634       6.7326      0.00000
   1635       6.7504      0.00000
   1636       6.7717      0.00000
   1637       6.7822      0.00000
   1638       6.7884      0.00000
   1639       6.8099      0.00000
   1640       6.8315      0.00000
   1641       6.8429      0.00000
   1642       6.8579      0.00000
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   1645       6.9031      0.00000
   1646       6.9227      0.00000
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   1657       7.0543      0.00000
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   1663       7.1145      0.00000
   1664       7.1330      0.00000
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   1666       7.1619      0.00000
   1667       7.1675      0.00000
   1668       7.1821      0.00000
   1669       7.2001      0.00000
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   1671       7.2426      0.00000
   1672       7.2477      0.00000
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   1622       6.4603      0.00000
   1623       6.4799      0.00000
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   1625       6.5070      0.00000
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   1627       6.5497      0.00000
   1628       6.5682      0.00000
   1629       6.5901      0.00000
   1630       6.6176      0.00000
   1631       6.6395      0.00000
   1632       6.6593      0.00000
   1633       6.6864      0.00000
   1634       6.7044      0.00000
   1635       6.7562      0.00000
   1636       6.7650      0.00000
   1637       6.7915      0.00000
   1638       6.8026      0.00000
   1639       6.8230      0.00000
   1640       6.8325      0.00000
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   1617       6.2506      0.00000
   1618       6.2718      0.00000
   1619       6.2887      0.00000
   1620       6.4143      0.00000
   1621       6.4511      0.00000
   1622       6.4663      0.00000
   1623       6.4900      0.00000
   1624       6.4965      0.00000
   1625       6.5157      0.00000
   1626       6.5250      0.00000
   1627       6.5436      0.00000
   1628       6.5546      0.00000
   1629       6.5871      0.00000
   1630       6.6184      0.00000
   1631       6.6601      0.00000
   1632       6.6839      0.00000
   1633       6.6968      0.00000
   1634       6.7210      0.00000
   1635       6.7322      0.00000
   1636       6.7608      0.00000
   1637       6.7776      0.00000
   1638       6.7961      0.00000
   1639       6.8231      0.00000
   1640       6.8385      0.00000
   1641       6.8520      0.00000
   1642       6.8603      0.00000
   1643       6.8789      0.00000
   1644       6.8921      0.00000
   1645       6.9088      0.00000
   1646       6.9238      0.00000
   1647       6.9356      0.00000
   1648       6.9498      0.00000
   1649       6.9626      0.00000
   1650       6.9751      0.00000
   1651       6.9937      0.00000
   1652       7.0029      0.00000
   1653       7.0143      0.00000
   1654       7.0248      0.00000
   1655       7.0401      0.00000
   1656       7.0474      0.00000
   1657       7.0567      0.00000
   1658       7.0762      0.00000
   1659       7.0776      0.00000
   1660       7.0799      0.00000
   1661       7.0974      0.00000
   1662       7.1159      0.00000
   1663       7.1222      0.00000
   1664       7.1380      0.00000
   1665       7.1505      0.00000
   1666       7.1584      0.00000
   1667       7.1846      0.00000
   1668       7.1869      0.00000
   1669       7.2082      0.00000
   1670       7.2213      0.00000
   1671       7.2326      0.00000
   1672       7.2417      0.00000
   1673       7.2603      0.00000
   1674       7.2727      0.00000
   1675       7.2776      0.00000
   1676       7.2964      0.00000
   1677       7.3036      0.00000
   1678       7.3120      0.00000
   1679       7.3253      0.00000
   1680       7.3315      0.00000
   1681       7.3452      0.00000
   1682       7.3629      0.00000
   1683       7.3707      0.00000
   1684       7.3739      0.00000
   1685       7.3881      0.00000
   1686       7.3960      0.00000
   1687       7.4033      0.00000
   1688       7.4254      0.00000
   1689       7.4365      0.00000
   1690       7.4547      0.00000
   1691       7.4589      0.00000
   1692       7.4863      0.00000
   1693       7.4972      0.00000
   1694       7.5253      0.00000
   1695       7.5461      0.00000
   1696       7.5641      0.00000
   1697       7.6050      0.00000
   1698       7.6223      0.00000
   1699       7.6591      0.00000
   1700       7.6670      0.00000
   1701       7.6877      0.00000
   1702       7.7145      0.00000
   1703       7.7444      0.00000
   1704       7.7533      0.00000
   1705       7.7599      0.00000
   1706       7.7852      0.00000
   1707       7.8012      0.00000
   1708       7.8171      0.00000
   1709       7.8235      0.00000
   1710       7.8409      0.00000
   1711       7.8564      0.00000
   1712       7.8804      0.00000
   1713       7.9034      0.00000
   1714       7.9286      0.00000
   1715       7.9424      0.00000
   1716       7.9541      0.00000
   1717       7.9815      0.00000
   1718       7.9893      0.00000
   1719       7.9976      0.00000
   1720       8.0351      0.00000
   1721       8.0646      0.00000
   1722       8.0830      0.00000
   1723       8.0928      0.00000
   1724       8.1313      0.00000
   1725       8.1718      0.00000
   1726       8.1883      0.00000
   1727       8.2264      0.00000
   1728       8.2454      0.00000
   1729       8.2762      0.00000
   1730       8.3174      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
-49.806   0.014   0.009   6.345  -0.006  -0.003  -0.003   0.007
  0.014 -49.814   0.012  -0.006   6.348  -0.005  -0.002   0.004
  0.009   0.012 -49.804  -0.003  -0.005   6.345  -0.009   0.024
  6.345  -0.006  -0.003   4.597   0.001   0.001   0.000   0.000
 -0.006   6.348  -0.005   0.001   4.597   0.001  -0.000   0.000
 -0.003  -0.005   6.345   0.001   0.001   4.598   0.000  -0.001
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.954
  0.007   0.004   0.024   0.000   0.000  -0.001 -10.954  45.570
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-49.807   0.014   0.009   6.346  -0.005  -0.004  -0.003   0.007
  0.014 -49.815   0.013  -0.005   6.349  -0.005  -0.002   0.005
  0.009   0.013 -49.807  -0.004  -0.005   6.346  -0.009   0.023
  6.346  -0.005  -0.004   4.596   0.001   0.001   0.000   0.000
 -0.005   6.349  -0.005   0.001   4.596   0.001  -0.000   0.000
 -0.004  -0.005   6.346   0.001   0.001   4.596   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.954
  0.007   0.005   0.023   0.000   0.000  -0.000 -10.954  45.569
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.001   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.020
 -0.001  -0.005  -0.001   0.006   0.058   0.005   0.001   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.011  -0.005  -0.013  -0.010   0.023
 -0.001  -0.001  -0.001   0.002   0.001   0.013   0.799   0.012   0.009   0.015  -0.007   0.012   0.004
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.011   0.009   0.000   0.015   0.005   0.002   0.005  -0.000
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.013  -0.007  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.012   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.020  -0.000   0.023   0.004   0.000  -0.000   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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   6.279
    2        0.137   6.089   0.055   6.282
    3        0.138   6.090   0.056   6.283
    4        0.136   6.087   0.055   6.278
    5        0.138   6.091   0.057   6.286
    6        0.136   6.087   0.055   6.278
    7        0.138   6.090   0.056   6.284
    8        0.138   6.091   0.057   6.286
    9        2.033   5.861   0.264   8.158
   10        2.032   5.860   0.261   8.153
   11        2.032   5.861   0.263   8.156
   12        2.033   5.861   0.264   8.157
   13        2.032   5.861   0.263   8.156
   14        2.032   5.861   0.263   8.157
   15        2.032   5.861   0.263   8.157
   16        2.032   5.861   0.262   8.156
   17        2.032   5.861   0.262   8.155
   18        2.032   5.862   0.265   8.158
   19        2.033   5.863   0.267   8.162
   20        2.032   5.861   0.264   8.157
   21        2.032   5.861   0.264   8.158
   22        2.032   5.861   0.263   8.156
   23        2.032   5.862   0.265   8.159
   24        2.032   5.862   0.266   8.160
   25        2.032   5.860   0.260   8.153
   26        2.032   5.861   0.263   8.156
   27        2.032   5.861   0.263   8.156
   28        2.032   5.861   0.262   8.154
   29        2.032   5.862   0.268   8.162
   30        2.032   5.861   0.263   8.156
   31        2.032   5.862   0.266   8.160
   32        2.032   5.861   0.264   8.157
   33        2.035   5.867   0.281   8.182
   34        2.035   5.866   0.279   8.181
   35        2.035   5.867   0.282   8.185
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.282   8.185
   38        2.036   5.867   0.282   8.185
   39        2.036   5.867   0.283   8.186
   40        2.035   5.867   0.280   8.182
   41        2.035   5.866   0.282   8.183
   42        2.036   5.867   0.289   8.192
   43        2.036   5.868   0.290   8.194
   44        2.035   5.867   0.284   8.186
   45        2.036   5.869   0.294   8.199
   46        2.035   5.867   0.283   8.184
   47        2.036   5.869   0.290   8.194
   48        2.036   5.868   0.290   8.193
   49        2.036   5.867   0.285   8.188
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.292   8.197
   52        2.035   5.867   0.282   8.184
   53        2.037   5.868   0.292   8.197
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.284   8.187
   56        2.037   5.868   0.291   8.195
   57        2.037   5.868   0.292   8.197
   58        2.036   5.866   0.285   8.187
   59        2.037   5.867   0.289   8.193
   60        2.037   5.868   0.292   8.197
   61        2.037   5.868   0.290   8.194
   62        2.037   5.867   0.290   8.194
   63        2.038   5.869   0.296   8.203
   64        2.036   5.867   0.288   8.191
   65        0.330   6.405   5.828  12.563
   66        0.328   6.402   5.822  12.552
   67        0.330   6.406   5.826  12.562
   68        0.329   6.405   5.827  12.561
   69        0.330   6.406   5.827  12.562
   70        0.321   6.392   5.852  12.565
   71        0.330   6.406   5.830  12.565
   72        0.323   6.395   5.855  12.574
   73        0.318   6.385   5.834  12.536
   74        0.329   6.406   5.819  12.555
   75        0.324   6.397   5.849  12.571
   76        0.328   6.402   5.802  12.532
   77        0.330   6.408   5.821  12.558
   78        0.328   6.403   5.800  12.531
   79        0.328   6.403   5.803  12.535
   80        0.330   6.408   5.821  12.559
   81        0.325   6.403   5.850  12.578
   82        0.331   6.410   5.824  12.565
   83        0.331   6.410   5.824  12.566
   84        0.331   6.411   5.824  12.566
   85        0.332   6.412   5.832  12.576
   86        0.335   6.418   5.852  12.605
   87        0.335   6.418   5.854  12.607
   88        0.333   6.413   5.830  12.576
   89        0.336   6.421   5.859  12.616
   90        0.333   6.414   5.833  12.581
   91        0.332   6.413   5.835  12.580
   92        0.335   6.418   5.853  12.605
   93        0.330   6.407   5.851  12.588
   94        0.330   6.406   5.855  12.592
   95        0.327   6.402   5.865  12.594
   96        0.331   6.407   5.855  12.593
   97        0.330   6.407   5.800  12.538
   98        0.311   6.369   5.821  12.501
   99        0.330   6.408   5.800  12.538
  100        0.319   6.388   5.832  12.539
  101        0.331   6.409   5.801  12.540
  102        0.330   6.406   5.800  12.536
  103        0.330   6.408   5.802  12.541
  104        0.330   6.408   5.801  12.539
  105        0.330   6.409   5.825  12.564
  106        0.325   6.402   5.843  12.570
  107        0.331   6.410   5.825  12.566
  108        0.331   6.410   5.825  12.566
  109        0.329   6.404   5.826  12.559
  110        0.323   6.393   5.800  12.516
  111        0.324   6.395   5.801  12.520
  112        0.328   6.402   5.825  12.555
  113        0.328   6.404   5.811  12.542
  114        0.329   6.405   5.828  12.562
  115        0.329   6.405   5.827  12.561
  116        0.323   6.393   5.800  12.517
  117        0.331   6.408   5.856  12.595
  118        0.326   6.397   5.845  12.569
  119        0.331   6.407   5.850  12.588
  120        0.329   6.404   5.858  12.590
  121        0.332   6.409   5.850  12.591
  122        0.330   6.406   5.855  12.591
  123        0.333   6.414   5.864  12.611
  124        0.333   6.412   5.854  12.598
  125        0.332   6.412   5.867  12.611
  126        0.331   6.411   5.866  12.608
  127        0.331   6.411   5.866  12.608
  128        0.336   6.420   5.879  12.635
  129        0.353   0.446   0.000   0.800
  130        0.353   0.445   0.000   0.798
  131        0.353   0.446   0.000   0.799
  132        0.353   0.445   0.000   0.798
  133        0.354   0.447   0.000   0.801
  134        0.353   0.446   0.000   0.799
  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   0.788
  138        0.350   0.437   0.000   0.787
  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        0.349   0.435   0.000   0.784
  143        0.350   0.438   0.000   0.789
  144        0.350   0.438   0.000   0.788
  145        0.353   0.444   0.000   0.797
  146        0.353   0.446   0.000   0.799
  147        0.352   0.444   0.000   0.797
  148        0.353   0.445   0.000   0.798
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.797
  151        0.352   0.442   0.000   0.794
  152        0.353   0.445   0.000   0.798
  153        0.352   0.444   0.000   0.796
  154        0.353   0.447   0.000   0.800
  155        0.353   0.446   0.000   0.799
  156        0.353   0.447   0.000   0.800
  157        0.353   0.447   0.000   0.800
  158        0.353   0.446   0.000   0.798
  159        1.548   3.414   0.000   4.962
  160        1.548   3.413   0.000   4.961
  161        1.548   3.414   0.000   4.962
  162        1.548   3.414   0.000   4.961
  163        1.548   3.415   0.000   4.962
  164        1.548   3.415   0.000   4.963
  165        1.548   3.416   0.000   4.964
  166        1.548   3.417   0.000   4.965
  167        1.553   3.427   0.000   4.980
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.979
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.979
  173        1.553   3.430   0.000   4.983
  174        1.553   3.427   0.000   4.980
  175        1.569   3.441   0.000   5.011
  176        1.570   3.446   0.000   5.016
  177        1.570   3.445   0.000   5.015
  178        1.570   3.446   0.000   5.016
  179        1.570   3.445   0.000   5.014
  180        1.570   3.446   0.000   5.017
  181        1.569   3.448   0.000   5.018
  182        1.571   3.447   0.000   5.017
  183        1.557   3.513   0.000   5.069
  184        1.558   3.521   0.000   5.079
  185        1.557   3.520   0.000   5.077
  186        1.558   3.519   0.000   5.077
  187        1.558   3.520   0.000   5.078
  188        1.558   3.521   0.000   5.079
  189        1.558   3.520   0.000   5.078
  190        1.558   3.521   0.000   5.079
  191        1.562   3.452   0.000   5.014
  192        1.561   3.439   0.000   5.001
  193        1.562   3.452   0.000   5.013
  194        1.562   3.450   0.000   5.012
  195        1.562   3.452   0.000   5.014
  196        1.562   3.449   0.000   5.011
  197        1.562   3.455   0.000   5.017
  198        1.562   3.450   0.000   5.012
  199        1.556   3.518   0.000   5.074
  200        1.556   3.512   0.000   5.068
  201        1.556   3.517   0.000   5.073
  202        1.556   3.514   0.000   5.070
  203        1.557   3.518   0.000   5.075
  204        1.556   3.517   0.000   5.074
  205        1.556   3.517   0.000   5.074
  206        1.557   3.517   0.000   5.074
  207        1.558   3.521   0.000   5.079
  208        1.558   3.518   0.000   5.076
  209        1.557   3.519   0.000   5.076
  210        1.558   3.520   0.000   5.078
  211        1.558   3.521   0.000   5.079
  212        1.558   3.521   0.000   5.080
  213        1.558   3.522   0.000   5.081
  214        1.558   3.520   0.000   5.078
  215        1.571   3.479   0.000   5.050
  216        1.557   3.520   0.000   5.077
  217        1.571   3.481   0.000   5.052
  218        1.557   3.521   0.000   5.078
  219        1.557   3.521   0.000   5.078
  220        1.557   3.522   0.000   5.079
  221        1.557   3.522   0.000   5.080
  222        1.557   3.521   0.000   5.079
  223        1.556   3.515   0.000   5.071
  224        1.556   3.514   0.000   5.070
  225        1.556   3.515   0.000   5.072
  226        1.556   3.513   0.000   5.070
  227        1.556   3.513   0.000   5.069
  228        1.556   3.512   0.000   5.068
  229        1.556   3.513   0.000   5.069
  230        1.556   3.514   0.000   5.070
  231        1.556   3.515   0.000   5.071
  232        1.557   3.516   0.000   5.073
  233        1.557   3.516   0.000   5.073
  234        1.556   3.515   0.000   5.071
  235        1.568   3.468   0.000   5.036
  236        1.556   3.514   0.000   5.071
  237        1.568   3.472   0.000   5.040
  238        1.557   3.516   0.000   5.073
  239        1.570   3.446   0.000   5.016
  240        1.563   3.452   0.000   5.015
  241        1.563   3.453   0.000   5.017
  242        1.571   3.446   0.000   5.017
  243        1.564   3.459   0.000   5.023
  244        1.571   3.447   0.000   5.018
  245        1.570   3.447   0.000   5.018
  246        1.563   3.453   0.000   5.016
  247        1.557   3.525   0.000   5.083
  248        1.557   3.521   0.000   5.079
  249        1.557   3.526   0.000   5.083
  250        1.557   3.521   0.000   5.078
  251        1.558   3.525   0.000   5.082
  252        1.557   3.520   0.000   5.077
  253        1.557   3.523   0.000   5.080
  254        1.557   3.521   0.000   5.078
  255        1.567   3.444   0.000   5.012
  256        1.561   3.450   0.000   5.011
  257        1.561   3.452   0.000   5.013
  258        1.567   3.444   0.000   5.011
  259        1.562   3.452   0.000   5.013
  260        1.567   3.444   0.000   5.011
  261        1.567   3.451   0.000   5.019
  262        1.561   3.452   0.000   5.013
  263        1.557   3.519   0.000   5.075
  264        1.557   3.517   0.000   5.074
  265        1.556   3.518   0.000   5.075
  266        1.556   3.518   0.000   5.075
  267        1.557   3.516   0.000   5.073
  268        1.557   3.518   0.000   5.074
  269        1.557   3.522   0.000   5.079
  270        1.557   3.518   0.000   5.075
  271        1.557   3.522   0.000   5.080
  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   3.522   0.000   5.079
  276        1.557   3.522   0.000   5.079
  277        1.557   3.522   0.000   5.079
  278        1.557   3.520   0.000   5.077
  279        1.562   3.448   0.000   5.010
  280        1.557   3.452   0.000   5.010
  281        1.557   3.454   0.000   5.012
  282        1.562   3.447   0.000   5.009
  283        1.557   3.457   0.000   5.014
  284        1.562   3.449   0.000   5.011
  285        1.563   3.455   0.000   5.018
  286        1.557   3.455   0.000   5.012
  287        1.568   3.439   0.000   5.007
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.439   0.000   5.008
  291        1.568   3.441   0.000   5.008
  292        1.568   3.440   0.000   5.008
  293        1.567   3.439   0.000   5.007
  294        1.568   3.439   0.000   5.008
  295        1.556   3.512   0.000   5.068
  296        1.557   3.511   0.000   5.067
  297        1.556   3.511   0.000   5.067
  298        1.557   3.511   0.000   5.068
  299        1.557   3.511   0.000   5.068
  300        1.557   3.512   0.000   5.069
  301        1.557   3.512   0.000   5.069
  302        1.557   3.511   0.000   5.068
  303        1.557   3.521   0.000   5.078
  304        1.557   3.521   0.000   5.078
  305        1.557   3.522   0.000   5.078
  306        1.557   3.522   0.000   5.079
  307        1.557   3.525   0.000   5.082
  308        1.557   3.524   0.000   5.081
  309        1.557   3.526   0.000   5.083
  310        1.557   3.522   0.000   5.079
  311        1.557   3.454   0.000   5.010
  312        1.557   3.450   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.556   3.454   0.000   5.010
  317        1.557   3.462   0.000   5.019
  318        1.557   3.454   0.000   5.011
  319        1.568   3.441   0.000   5.009
  320        1.569   3.441   0.000   5.010
  321        1.568   3.444   0.000   5.013
  322        1.568   3.440   0.000   5.008
  323        1.569   3.441   0.000   5.010
  324        1.568   3.440   0.000   5.009
  325        1.568   3.441   0.000   5.010
  326        1.569   3.445   0.000   5.014
  327        1.557   3.511   0.000   5.068
  328        1.557   3.508   0.000   5.065
  329        1.557   3.513   0.000   5.071
  330        1.557   3.509   0.000   5.065
  331        1.557   3.514   0.000   5.072
  332        1.557   3.512   0.000   5.069
  333        1.557   3.511   0.000   5.068
  334        1.557   3.512   0.000   5.069
  335        1.570   3.476   0.000   5.046
  336        1.557   3.522   0.000   5.079
  337        1.570   3.480   0.000   5.050
  338        1.557   3.522   0.000   5.080
  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   5.080
  342        1.557   3.523   0.000   5.080
  343        1.552   3.511   0.000   5.062
  344        1.552   3.510   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.063
  347        1.552   3.510   0.000   5.062
  348        1.551   3.509   0.000   5.060
  349        1.551   3.512   0.000   5.063
  350        1.552   3.513   0.000   5.065
  351        1.557   3.511   0.000   5.068
  352        1.556   3.503   0.000   5.060
  353        1.557   3.511   0.000   5.068
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.509   0.000   5.066
  357        1.557   3.510   0.000   5.067
  358        1.557   3.510   0.000   5.067
  359        1.557   3.512   0.000   5.068
  360        1.557   3.512   0.000   5.069
  361        1.557   3.513   0.000   5.069
  362        1.557   3.511   0.000   5.068
  363        1.569   3.469   0.000   5.038
  364        1.557   3.510   0.000   5.067
  365        1.569   3.470   0.000   5.039
  366        1.557   3.510   0.000   5.067
  367        2.262   6.289   2.008  10.559
  368        2.263   6.291   2.012  10.566
--------------------------------------------------
tot        475.4551538.170 393.2782406.904
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.002  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.000  -0.001  -0.002  -0.003
   10       -0.001  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.015
   12       -0.000  -0.000  -0.002  -0.002
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.001  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.002
   18       -0.000  -0.000  -0.002  -0.002
   19        0.000   0.000   0.001   0.001
   20        0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.002
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.002   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.006
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.017
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.001  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.002
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.010  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.010  -0.012
   64       -0.001  -0.002  -0.009  -0.011
   65        0.014   0.069   3.714   3.798
   66        0.014   0.069   3.726   3.809
   67        0.014   0.070   3.718   3.801
   68        0.014   0.070   3.718   3.801
   69        0.014   0.070   3.717   3.801
   70        0.016   0.066   3.650   3.733
   71        0.014   0.069   3.712   3.795
   72        0.016   0.067   3.643   3.726
   73        0.019   0.072   3.733   3.824
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.663   3.747
   76        0.017   0.076   3.815   3.908
   77        0.015   0.071   3.737   3.823
   78        0.017   0.076   3.819   3.912
   79        0.017   0.076   3.814   3.907
   80        0.015   0.071   3.737   3.823
   81        0.017   0.068   3.667   3.751
   82        0.014   0.070   3.730   3.814
   83        0.014   0.070   3.731   3.815
   84        0.014   0.070   3.731   3.815
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.628   3.706
   87        0.012   0.066   3.632   3.710
   88        0.016   0.073   3.721   3.809
   89        0.012   0.066   3.617   3.695
   90        0.016   0.073   3.715   3.803
   91        0.015   0.073   3.710   3.798
   92        0.012   0.066   3.628   3.705
   93        0.015   0.068   3.622   3.705
   94        0.015   0.068   3.613   3.696
   95        0.016   0.066   3.571   3.652
   96        0.015   0.068   3.611   3.694
   97       -0.017  -0.078  -3.822  -3.917
   98       -0.020  -0.070  -3.741  -3.831
   99       -0.017  -0.078  -3.823  -3.918
  100       -0.020  -0.073  -3.739  -3.831
  101       -0.017  -0.078  -3.823  -3.918
  102       -0.017  -0.078  -3.822  -3.917
  103       -0.017  -0.078  -3.821  -3.916
  104       -0.017  -0.078  -3.822  -3.918
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.068  -3.682  -3.766
  107       -0.014  -0.070  -3.725  -3.809
  108       -0.014  -0.070  -3.724  -3.809
  109       -0.015  -0.070  -3.718  -3.803
  110       -0.019  -0.076  -3.813  -3.908
  111       -0.019  -0.077  -3.814  -3.910
  112       -0.015  -0.070  -3.716  -3.801
  113       -0.019  -0.078  -3.804  -3.901
  114       -0.015  -0.071  -3.714  -3.800
  115       -0.015  -0.071  -3.715  -3.801
  116       -0.019  -0.077  -3.814  -3.909
  117       -0.015  -0.067  -3.608  -3.690
  118       -0.015  -0.066  -3.627  -3.708
  119       -0.015  -0.068  -3.630  -3.713
  120       -0.015  -0.066  -3.599  -3.681
  121       -0.015  -0.068  -3.628  -3.712
  122       -0.015  -0.067  -3.607  -3.689
  123       -0.015  -0.068  -3.595  -3.678
  124       -0.015  -0.069  -3.621  -3.705
  125       -0.012  -0.063  -3.554  -3.629
  126       -0.012  -0.063  -3.555  -3.631
  127       -0.012  -0.063  -3.555  -3.630
  128       -0.013  -0.064  -3.527  -3.604
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.001
  131       -0.000  -0.001   0.000  -0.001
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.001   0.000  -0.001
  134        0.003   0.005   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.001
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.001
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.001
  151        0.001   0.001   0.000   0.002
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.001   0.000   0.001
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.016   0.000   0.016
  176       -0.000   0.011   0.000   0.011
  177        0.000   0.020   0.000   0.021
  178       -0.000   0.007   0.000   0.007
  179       -0.000   0.014   0.000   0.013
  180       -0.000   0.009   0.000   0.009
  181       -0.001   0.006   0.000   0.005
  182       -0.000   0.018   0.000   0.017
  183       -0.006  -0.157   0.000  -0.163
  184       -0.007  -0.170   0.000  -0.177
  185       -0.006  -0.160   0.000  -0.166
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.168   0.000  -0.175
  188       -0.007  -0.169   0.000  -0.176
  189       -0.007  -0.169   0.000  -0.176
  190       -0.007  -0.170   0.000  -0.177
  191       -0.012  -0.305   0.000  -0.318
  192       -0.012  -0.303   0.000  -0.315
  193       -0.013  -0.309   0.000  -0.321
  194       -0.012  -0.301   0.000  -0.312
  195       -0.013  -0.309   0.000  -0.322
  196       -0.012  -0.308   0.000  -0.320
  197       -0.012  -0.304   0.000  -0.316
  198       -0.013  -0.312   0.000  -0.325
  199        0.007   0.158   0.000   0.165
  200        0.007   0.160   0.000   0.167
  201        0.007   0.160   0.000   0.167
  202        0.007   0.158   0.000   0.165
  203        0.007   0.160   0.000   0.167
  204        0.006   0.156   0.000   0.162
  205        0.007   0.158   0.000   0.165
  206        0.006   0.159   0.000   0.166
  207        0.007   0.168   0.000   0.175
  208        0.007   0.165   0.000   0.171
  209        0.006   0.163   0.000   0.169
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.176   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.164   0.000   0.171
  215        0.006   0.094   0.000   0.100
  216       -0.006  -0.153   0.000  -0.159
  217       -0.006  -0.087   0.000  -0.093
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.153   0.000  -0.159
  220        0.007   0.158   0.000   0.164
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.155   0.000  -0.161
  224        0.006   0.151   0.000   0.157
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.155   0.000  -0.162
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.154   0.000  -0.161
  229       -0.006  -0.160   0.000  -0.166
  230        0.006   0.150   0.000   0.156
  231        0.006   0.153   0.000   0.159
  232        0.006   0.159   0.000   0.166
  233        0.006   0.158   0.000   0.165
  234        0.006   0.152   0.000   0.159
  235        0.006   0.097   0.000   0.103
  236        0.006   0.153   0.000   0.160
  237        0.006   0.093   0.000   0.099
  238        0.006   0.159   0.000   0.166
  239       -0.000  -0.007   0.000  -0.007
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.320   0.000  -0.333
  242        0.000  -0.004   0.000  -0.004
  243       -0.013  -0.319   0.000  -0.332
  244       -0.000  -0.007   0.000  -0.007
  245       -0.000  -0.007   0.000  -0.007
  246       -0.013  -0.320   0.000  -0.333
  247        0.007   0.153   0.000   0.159
  248        0.006   0.152   0.000   0.159
  249        0.006   0.146   0.000   0.153
  250        0.007   0.160   0.000   0.167
  251        0.006   0.154   0.000   0.160
  252        0.007   0.160   0.000   0.166
  253        0.007   0.159   0.000   0.166
  254        0.006   0.153   0.000   0.160
  255        0.000   0.006   0.000   0.006
  256        0.013   0.304   0.000   0.317
  257        0.012   0.303   0.000   0.316
  258        0.000   0.006   0.000   0.006
  259        0.012   0.294   0.000   0.306
  260        0.000   0.002   0.000   0.002
  261        0.000   0.004   0.000   0.004
  262        0.013   0.303   0.000   0.315
  263       -0.007  -0.160   0.000  -0.167
  264       -0.006  -0.151   0.000  -0.157
  265       -0.006  -0.148   0.000  -0.155
  266       -0.007  -0.160   0.000  -0.167
  267       -0.006  -0.151   0.000  -0.158
  268       -0.007  -0.163   0.000  -0.170
  269       -0.007  -0.162   0.000  -0.169
  270       -0.006  -0.153   0.000  -0.160
  271        0.007   0.160   0.000   0.167
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.158   0.000   0.165
  275       -0.006  -0.154   0.000  -0.161
  276        0.007   0.159   0.000   0.166
  277        0.007   0.160   0.000   0.167
  278       -0.006  -0.155   0.000  -0.162
  279        0.001   0.022   0.000   0.023
  280        0.013   0.306   0.000   0.319
  281        0.013   0.305   0.000   0.317
  282        0.001   0.024   0.000   0.024
  283        0.012   0.295   0.000   0.307
  284        0.001   0.024   0.000   0.025
  285       -0.000   0.024   0.000   0.024
  286        0.013   0.302   0.000   0.314
  287       -0.001  -0.008   0.000  -0.009
  288        0.000   0.013   0.000   0.013
  289        0.000   0.012   0.000   0.012
  290       -0.001  -0.005   0.000  -0.006
  291       -0.000   0.018   0.000   0.018
  292       -0.001  -0.010   0.000  -0.010
  293       -0.001  -0.040   0.000  -0.041
  294        0.000   0.015   0.000   0.015
  295        0.005   0.141   0.000   0.147
  296        0.006   0.158   0.000   0.164
  297        0.006   0.148   0.000   0.154
  298        0.006   0.160   0.000   0.167
  299        0.006   0.158   0.000   0.164
  300        0.006   0.161   0.000   0.168
  301        0.006   0.159   0.000   0.165
  302        0.006   0.158   0.000   0.164
  303        0.006   0.154   0.000   0.160
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.152   0.000   0.158
  307        0.006   0.144   0.000   0.150
  308        0.006   0.151   0.000   0.157
  309        0.006   0.146   0.000   0.152
  310        0.006   0.146   0.000   0.153
  311       -0.012  -0.297   0.000  -0.309
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.292   0.000  -0.304
  317       -0.012  -0.293   0.000  -0.305
  318       -0.012  -0.294   0.000  -0.307
  319        0.000   0.010   0.000   0.010
  320        0.001   0.011   0.000   0.012
  321        0.001   0.018   0.000   0.019
  322        0.000  -0.006   0.000  -0.005
  323        0.001   0.009   0.000   0.010
  324        0.000  -0.004   0.000  -0.003
  325        0.000  -0.004   0.000  -0.004
  326        0.001   0.012   0.000   0.013
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.159   0.000  -0.166
  329       -0.007  -0.162   0.000  -0.169
  330       -0.006  -0.148   0.000  -0.154
  331       -0.007  -0.162   0.000  -0.168
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.151   0.000  -0.157
  334       -0.007  -0.161   0.000  -0.168
  335       -0.006  -0.078   0.000  -0.083
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.156   0.000  -0.163
  339       -0.007  -0.162   0.000  -0.169
  340       -0.006  -0.156   0.000  -0.162
  341       -0.006  -0.156   0.000  -0.162
  342       -0.007  -0.162   0.000  -0.169
  343        0.005   0.139   0.000   0.144
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.157
  346        0.005   0.138   0.000   0.143
  347        0.006   0.149   0.000   0.155
  348        0.005   0.138   0.000   0.143
  349        0.005   0.136   0.000   0.141
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.165   0.000  -0.171
  352       -0.006  -0.159   0.000  -0.165
  353       -0.007  -0.166   0.000  -0.172
  354       -0.006  -0.160   0.000  -0.166
  355       -0.007  -0.169   0.000  -0.176
  356       -0.007  -0.168   0.000  -0.174
  357       -0.007  -0.166   0.000  -0.173
  358       -0.007  -0.169   0.000  -0.176
  359        0.007   0.158   0.000   0.165
  360        0.007   0.160   0.000   0.167
  361        0.007   0.158   0.000   0.164
  362        0.007   0.160   0.000   0.166
  363        0.006   0.093   0.000   0.099
  364        0.007   0.160   0.000   0.167
  365        0.006   0.087   0.000   0.093
  366        0.007   0.159   0.000   0.165
  367        0.003   0.005   0.048   0.056
  368        0.000  -0.000  -0.003  -0.003
--------------------------------------------------
tot          0.002   0.009  -0.160  -0.149
 
    FORLOC:  cpu time    0.4729: real time    0.4730
    FORNL :  cpu time  764.5688: real time  764.6547
    STRESS:  cpu time  910.4506: real time  910.6520
    FORCOR:  cpu time    1.3138: real time    1.3201
    OFIELD:  cpu time    0.0020: real time    0.0022

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9100.74453  9100.74453  9100.74453
  Ewald  -56426.85519-56493.81156-57078.03316  -717.60628  -597.05918  -738.28770
  Hartree 41559.79238 41547.65873 41019.56416  -415.71481  -460.93823  -511.95372
  E(xc)  -15303.22655-15304.18388-15303.62773    -1.09994    -0.65359    -0.93948
  Local  -27263.39027-27185.69426-26087.23993  1123.66990  1060.75715  1247.17589
  n-local -8773.30290 -8777.95115 -8773.71020     0.41837     2.86184     1.41541
  augment 12414.61776 12413.44960 12420.46542     0.93496    -2.12367    -1.43594
  Kinetic 44688.54444 44696.10564 44697.45272    10.36115    -7.59899     3.87517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.07581    -3.68234    -4.38419     0.96334    -4.75468    -0.15039
  in kB      -0.84825    -1.01552    -1.20908     0.26567    -1.31125    -0.04147
  external pressure =       -1.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5809.59
      direct lattice vectors                 reciprocal lattice vectors
    17.986084282 -0.077828292 -0.098236630     0.055601266  0.000244134  0.000306046
    -0.078069614 17.937936496 -0.125750455     0.000243382  0.055751574  0.000391220
    -0.098571627 -0.125939366 18.008558737     0.000305004  0.000390635  0.055533554

  length of vectors
    17.986520939 17.938547148 18.009268860     0.055602645  0.055753478  0.055535765


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.160E+03 0.620E+02 0.107E+03   -.158E+03 -.614E+02 -.107E+03   -.212E+01 -.664E+00 -.482E+00
   0.155E+03 0.549E+02 0.979E+02   -.153E+03 -.545E+02 -.959E+02   -.198E+01 -.401E+00 -.208E+01
   0.153E+03 0.604E+02 0.112E+03   -.152E+03 -.599E+02 -.110E+03   -.172E+01 -.515E+00 -.215E+01
   0.159E+03 0.673E+02 0.925E+02   -.157E+03 -.664E+02 -.921E+02   -.222E+01 -.875E+00 -.449E+00
   0.149E+03 0.570E+02 0.131E+03   -.147E+03 -.567E+02 -.129E+03   -.185E+01 -.221E+00 -.244E+01
   0.156E+03 0.675E+02 0.718E+02   -.154E+03 -.666E+02 -.710E+02   -.261E+01 -.914E+00 -.733E+00
   0.159E+03 0.626E+02 0.128E+03   -.157E+03 -.619E+02 -.128E+03   -.217E+01 -.619E+00 -.496E+00
   0.151E+03 0.707E+02 0.709E+02   -.149E+03 -.700E+02 -.686E+02   -.206E+01 -.758E+00 -.230E+01
   -.711E+02 -.631E+02 0.162E+03   0.697E+02 0.614E+02 -.160E+03   0.141E+01 0.165E+01 -.237E+01
   -.684E+02 -.648E+02 0.951E+02   0.669E+02 0.629E+02 -.926E+02   0.149E+01 0.185E+01 -.243E+01
   -.774E+02 -.680E+02 0.158E+03   0.760E+02 0.664E+02 -.156E+03   0.145E+01 0.157E+01 -.225E+01
   -.732E+02 -.877E+02 0.965E+02   0.717E+02 0.859E+02 -.939E+02   0.151E+01 0.184E+01 -.254E+01
   -.101E+03 -.602E+02 0.139E+03   0.994E+02 0.586E+02 -.137E+03   0.143E+01 0.164E+01 -.231E+01
   -.101E+03 -.628E+02 0.123E+03   0.999E+02 0.611E+02 -.121E+03   0.149E+01 0.167E+01 -.239E+01
   -.958E+02 -.710E+02 0.143E+03   0.943E+02 0.693E+02 -.140E+03   0.146E+01 0.171E+01 -.243E+01
   -.978E+02 -.695E+02 0.120E+03   0.964E+02 0.679E+02 -.118E+03   0.149E+01 0.161E+01 -.226E+01
   -.934E+02 0.159E+03 -.114E+03   0.920E+02 -.157E+03 0.113E+03   0.126E+01 -.183E+01 0.130E+01
   -.122E+03 0.125E+03 -.657E+02   0.121E+03 -.123E+03 0.645E+02   0.110E+01 -.228E+01 0.122E+01
   -.904E+02 0.173E+03 -.108E+03   0.891E+02 -.171E+03 0.107E+03   0.123E+01 -.181E+01 0.107E+01
   -.121E+03 0.132E+03 -.671E+02   0.120E+03 -.130E+03 0.658E+02   0.118E+01 -.239E+01 0.136E+01
   -.141E+03 0.126E+03 -.851E+02   0.140E+03 -.124E+03 0.839E+02   0.113E+01 -.228E+01 0.118E+01
   -.135E+03 0.130E+03 -.738E+02   0.134E+03 -.128E+03 0.725E+02   0.117E+01 -.233E+01 0.129E+01
   -.147E+03 0.134E+03 -.863E+02   0.146E+03 -.132E+03 0.851E+02   0.112E+01 -.236E+01 0.126E+01
   -.138E+03 0.129E+03 -.690E+02   0.137E+03 -.127E+03 0.677E+02   0.110E+01 -.234E+01 0.121E+01
   0.168E+03 -.394E+02 -.139E+03   -.166E+03 0.378E+02 0.138E+03   -.201E+01 0.161E+01 0.110E+01
   0.162E+03 -.359E+02 -.127E+03   -.160E+03 0.343E+02 0.126E+03   -.200E+01 0.154E+01 0.119E+01
   0.170E+03 -.460E+02 -.141E+03   -.168E+03 0.444E+02 0.140E+03   -.196E+01 0.159E+01 0.114E+01
   0.167E+03 -.454E+02 -.126E+03   -.165E+03 0.438E+02 0.125E+03   -.204E+01 0.160E+01 0.115E+01
   0.143E+03 -.588E+02 -.167E+03   -.141E+03 0.577E+02 0.166E+03   -.219E+01 0.107E+01 0.952E+00
   0.167E+03 -.373E+02 -.116E+03   -.165E+03 0.356E+02 0.115E+03   -.209E+01 0.162E+01 0.115E+01
   0.138E+03 -.795E+02 -.161E+03   -.136E+03 0.785E+02 0.160E+03   -.218E+01 0.103E+01 0.932E+00
   0.162E+03 -.415E+02 -.123E+03   -.160E+03 0.399E+02 0.122E+03   -.203E+01 0.156E+01 0.119E+01
   0.120E+03 0.860E+02 0.102E+03   -.120E+03 -.846E+02 -.100E+03   -.714E+00 -.143E+01 -.119E+01
   0.654E+02 0.959E+02 0.963E+02   -.640E+02 -.947E+02 -.952E+02   -.134E+01 -.124E+01 -.115E+01
   0.118E+03 0.738E+02 0.107E+03   -.118E+03 -.724E+02 -.106E+03   -.634E+00 -.131E+01 -.979E+00
   0.669E+02 0.915E+02 0.918E+02   -.654E+02 -.902E+02 -.905E+02   -.147E+01 -.136E+01 -.124E+01
   0.299E+02 0.969E+02 0.885E+02   -.283E+02 -.957E+02 -.874E+02   -.150E+01 -.125E+01 -.113E+01
   0.527E+02 0.979E+02 0.939E+02   -.511E+02 -.965E+02 -.927E+02   -.157E+01 -.136E+01 -.123E+01
   0.330E+02 0.853E+02 0.934E+02   -.313E+02 -.838E+02 -.922E+02   -.166E+01 -.141E+01 -.128E+01
   0.508E+02 0.882E+02 0.912E+02   -.494E+02 -.870E+02 -.901E+02   -.144E+01 -.124E+01 -.114E+01
   -.742E+02 -.186E+03 0.113E+03   0.728E+02 0.185E+03 -.112E+03   0.143E+01 0.106E+01 -.121E+01
   -.821E+02 -.188E+03 0.125E+03   0.810E+02 0.186E+03 -.125E+03   0.111E+01 0.166E+01 -.962E+00
   -.626E+02 -.185E+03 0.122E+03   0.613E+02 0.184E+03 -.121E+03   0.122E+01 0.182E+01 -.105E+01
   -.859E+02 -.187E+03 0.119E+03   0.846E+02 0.186E+03 -.118E+03   0.130E+01 0.105E+01 -.108E+01
   -.150E+03 -.166E+03 0.136E+03   0.149E+03 0.164E+03 -.135E+03   0.795E+00 0.167E+01 -.761E+00
   -.956E+02 -.184E+03 0.119E+03   0.943E+02 0.183E+03 -.118E+03   0.130E+01 0.993E+00 -.109E+01
   -.154E+03 -.177E+03 0.134E+03   0.153E+03 0.176E+03 -.133E+03   0.743E+00 0.105E+01 -.866E+00
   -.912E+02 -.192E+03 0.120E+03   0.900E+02 0.190E+03 -.119E+03   0.112E+01 0.176E+01 -.913E+00
   -.967E+02 0.138E+03 -.741E+02   0.951E+02 -.137E+03 0.729E+02   0.166E+01 -.131E+01 0.118E+01
   -.108E+03 0.150E+03 -.845E+02   0.106E+03 -.148E+03 0.836E+02   0.158E+01 -.213E+01 0.903E+00
   -.947E+02 0.142E+03 -.685E+02   0.931E+02 -.140E+03 0.674E+02   0.160E+01 -.216E+01 0.106E+01
   -.102E+03 0.133E+03 -.917E+02   0.100E+03 -.132E+03 0.906E+02   0.160E+01 -.131E+01 0.103E+01
   -.137E+03 0.151E+03 -.527E+02   0.135E+03 -.149E+03 0.517E+02   0.151E+01 -.205E+01 0.102E+01
   -.122E+03 0.139E+03 -.102E+03   0.120E+03 -.138E+03 0.101E+03   0.159E+01 -.126E+01 0.977E+00
   -.137E+03 0.125E+03 -.544E+02   0.136E+03 -.124E+03 0.532E+02   0.154E+01 -.133E+01 0.116E+01
   -.122E+03 0.137E+03 -.102E+03   0.121E+03 -.135E+03 0.102E+03   0.148E+01 -.209E+01 0.836E+00
   0.763E+02 -.133E+03 -.127E+03   -.747E+02 0.132E+03 0.125E+03   -.166E+01 0.109E+01 0.208E+01
   0.585E+02 -.137E+03 -.155E+03   -.571E+02 0.136E+03 0.153E+03   -.132E+01 0.974E+00 0.195E+01
   0.776E+02 -.133E+03 -.119E+03   -.761E+02 0.132E+03 0.117E+03   -.143E+01 0.108E+01 0.192E+01
   0.596E+02 -.135E+03 -.169E+03   -.580E+02 0.134E+03 0.167E+03   -.154E+01 0.114E+01 0.203E+01
   0.295E+02 -.132E+03 -.136E+03   -.278E+02 0.131E+03 0.134E+03   -.162E+01 0.993E+00 0.194E+01
   0.368E+02 -.135E+03 -.157E+03   -.351E+02 0.134E+03 0.155E+03   -.171E+01 0.108E+01 0.193E+01
   0.229E+02 -.144E+03 -.139E+03   -.210E+02 0.143E+03 0.137E+03   -.176E+01 0.115E+01 0.207E+01
   0.345E+02 -.138E+03 -.156E+03   -.329E+02 0.137E+03 0.154E+03   -.155E+01 0.101E+01 0.175E+01
   0.146E+03 -.115E+03 -.467E+01   -.145E+03 0.115E+03 0.355E+01   -.722E+00 -.667E+00 0.112E+01
   0.143E+03 -.113E+03 -.369E+02   -.142E+03 0.113E+03 0.359E+02   -.713E+00 -.606E+00 0.959E+00
   0.144E+03 -.120E+03 -.812E+01   -.144E+03 0.121E+03 0.718E+01   -.618E+00 -.712E+00 0.916E+00
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   0.115E+03 -.117E+03 0.123E+03   -.112E+03 0.128E+03 -.122E+03   -.294E+01 -.110E+02 -.117E+01
   0.119E+03 -.119E+03 0.114E+03   -.116E+03 0.130E+03 -.113E+03   -.302E+01 -.110E+02 -.123E+01
   0.116E+03 -.120E+03 0.121E+03   -.113E+03 0.131E+03 -.120E+03   -.295E+01 -.110E+02 -.113E+01
   -.242E+02 -.214E+03 -.163E+02   0.278E+02 0.224E+03 0.181E+02   -.366E+01 -.979E+01 -.177E+01
   0.117E+03 -.116E+03 0.127E+03   -.114E+03 0.127E+03 -.126E+03   -.282E+01 -.110E+02 -.114E+01
   -.256E+02 -.224E+03 -.173E+02   0.290E+02 0.234E+03 0.193E+02   -.348E+01 -.986E+01 -.206E+01
   0.115E+03 -.119E+03 0.124E+03   -.112E+03 0.130E+03 -.122E+03   -.301E+01 -.110E+02 -.135E+01
   0.327E+02 -.245E+02 -.788E+01   -.323E+02 0.240E+02 0.778E+01   0.597E-01 0.109E+00 -.490E-01
   0.294E+02 -.345E+02 -.166E+01   -.292E+02 0.342E+02 0.188E+01   0.133E+00 0.921E-02 -.150E+00
 -----------------------------------------------------------------------------------------------
   0.636E+02 0.347E+02 0.336E+02   -.220E-12 0.938E-12 -.365E-12   -.635E+02 -.347E+02 -.336E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34823      1.40393      1.36264        -0.029445      0.004945     -0.015205
      1.28555      1.33897     10.37984         0.000724      0.003469     -0.022121
      1.30131     10.37567      1.30465        -0.004371     -0.013775      0.000270
      1.25566     10.31270     10.30884        -0.014623     -0.010780     -0.009288
     10.34759      1.36378      1.30634        -0.026818     -0.014642     -0.046038
     10.30559      1.29550     10.33464        -0.060379      0.030649     -0.014155
     10.31817     10.32847      1.24131        -0.071955      0.005918     -0.054846
     10.26123     10.27336     10.27128        -0.057478     -0.002855      0.006996
      7.64847      7.65370      1.28385        -0.063916      0.000485     -0.035001
      7.60634      7.60846     10.32534        -0.028045     -0.069049      0.017941
      7.60877     16.62162      1.22157        -0.006598      0.011604     -0.038367
      7.56112     16.54584     10.25712        -0.029683      0.021091      0.028810
     16.63553      7.61860      1.24822         0.054321     -0.014014      0.013013
     16.59028      7.55016     10.25855         0.015152     -0.005451      0.016785
     16.60238     16.57060      1.18523        -0.005302      0.006738     -0.001811
     16.55839     16.51174     10.19461         0.027303      0.019256      0.028737
      7.67803      1.22120      7.60701        -0.095652      0.090308      0.047028
      7.65390      1.23398     16.62146        -0.011496      0.028438     -0.011602
      7.64523     10.20467      7.55176        -0.067115     -0.012286      0.011190
      7.61532     10.20320     16.55862        -0.038043      0.018031     -0.020431
     16.69765      1.25748      7.55894         0.015604      0.030963      0.013541
     16.64261      1.19591     16.57290        -0.008979      0.022002     -0.007551
     16.64933     10.22716      7.49861         0.026367      0.011161     -0.000841
     16.60199     10.16423     16.50928         0.034366      0.006269     -0.024718
      1.33320      7.61371      7.69222         0.034422     -0.019895     -0.001224
      1.28807      7.54528     16.70267         0.024389     -0.014015      0.014049
      1.29441     16.56993      7.62686         0.007564      0.002754      0.032408
      1.25440     16.51040     16.64215         0.027522     -0.006442     -0.001320
     10.37084      7.64595      7.64364        -0.001289     -0.013034      0.061718
     10.29676      7.51052     16.65985        -0.010887     -0.036983     -0.023780
     10.33001     16.59709      7.58974         0.045590      0.039561      0.039284
     10.25014     16.46773     16.59043        -0.002425     -0.014823      0.010209
      5.72038      5.80322      5.77396        -0.024466     -0.010004      0.057419
      5.73039      5.72151     14.80940         0.020710      0.012247     -0.058810
      5.67049     14.76341      5.72346        -0.038276      0.027411     -0.005162
      5.69678     14.67870     14.74492         0.010809      0.006331     -0.025345
     14.77613      5.75282      5.73962         0.040026     -0.010761     -0.002680
     14.72911      5.67920     14.76058         0.014718     -0.001942     -0.032559
     14.74492     14.70201      5.68270         0.030134      0.024518     -0.011747
     14.68479     14.64228     14.69359         0.025161      0.036923     -0.037243
      3.05030      3.12220      5.77369         0.003885      0.010392      0.067607
      3.01111      3.06428     14.79538        -0.024226      0.001559     -0.018273
      3.01389     12.09536      5.71496        -0.055088     -0.016223      0.010134
      2.97305     12.03596     14.73077        -0.014771      0.006881      0.002794
     12.13520      3.07086      5.71841        -0.021900     -0.011919      0.044386
     12.01549      3.02836     14.74725        -0.013333     -0.005621     -0.003475
     12.09335     12.03364      5.66016         0.000925      0.033542      0.046478
     11.97697     11.99355     14.68404        -0.041378      0.025465     -0.011564
      3.11374      5.72726      3.03353        -0.006566      0.034532      0.007031
      3.06397      5.67415     12.06518         0.045675     -0.027945     -0.044968
      3.07639     14.69854      2.97973        -0.012339     -0.022185     -0.020023
      3.03104     14.62322     11.99040         0.012543      0.021506     -0.019672
     12.13612      5.70513      2.99361         0.017740     -0.081675      0.010572
     12.08236      5.63511     12.01497         0.008697      0.029266      0.000499
     12.09521     14.64754      2.92433         0.029477      0.037597     -0.005438
     12.03678     14.59768     11.95509         0.016866      0.015356      0.004340
      5.80835      3.06069      3.13276         0.013764      0.036541      0.045168
      5.76338      2.98470     12.18526         0.019464     -0.002517     -0.046518
      5.76970     12.02959      3.08141         0.010774     -0.002816      0.024405
      5.72636     11.96712     12.10426         0.020979     -0.003536      0.040488
     14.81277      3.02181      3.09538         0.036005     -0.027092      0.020957
     14.76054      2.96291     12.10611         0.012594      0.004423      0.005980
     14.76926     11.98496      3.02539         0.083867      0.056842      0.039587
     14.71862     11.92519     12.04755         0.025994     -0.001509      0.019061
      2.07622      4.31602     17.96415         0.019026     -0.007798     -0.025784
      2.11150      4.38461      8.95655         0.112340     -0.050404     -0.043418
      2.03569     13.28066     17.90055         0.036400      0.041901     -0.038652
      2.08326     13.34411      8.89388         0.026127      0.033707      0.006385
     11.07927      4.28267     17.91481        -0.037889     -0.037277     -0.028070
     11.16881      4.32250      8.95416        -0.055219     -0.020855     -0.054875
     11.04445     13.23248     17.85312        -0.083807      0.105669     -0.061063
     11.12670     13.27823      8.88920        -0.038664      0.043222     -0.026789
      8.93157      2.12822      4.31233         0.114963      0.074712      0.134320
      8.91211      2.09340     13.38201         0.001954      0.008105      0.059658
      8.91510     11.08098      4.24780        -0.064117      0.110858      0.089634
      8.85973     11.07761     13.32263         0.001851     -0.005633      0.013955
     17.94104      2.11986      4.30996         0.039618      0.005054      0.062640
     17.87920      2.07175     13.33633         0.062764     -0.033998      0.005365
     17.88412     11.10177      4.25750         0.118381     -0.022206      0.075106
     17.85204     11.02821     13.26301         0.052483      0.013639      0.032156
      8.98203      6.68309      4.35602        -0.055184     -0.143777     -0.052130
      8.86057     15.52556     13.36327        -0.022846     -0.024040     -0.005500
     17.87984      6.52784     13.37526         0.013103     -0.025778     -0.016031
     17.89319     15.55019      4.29747         0.002157      0.010795      0.018237
      4.44724      8.91599      6.65996        -0.020714      0.013244     -0.032697
      4.39040      8.85503     15.66151         0.033343     -0.007122     -0.032383
      4.46888     -0.06389      6.70016        -0.008768      0.066989      0.032053
      4.36806     17.80768     15.61422        -0.012761      0.004377     -0.056883
     13.43675      8.88041      6.58849         0.140910     -0.059076      0.088312
     13.40320      8.81013     15.63663         0.007122     -0.078630     -0.181634
     13.41900     17.82580      6.54953         0.023053      0.033728     -0.031223
     13.42609     -0.15942     15.67528         0.053499     -0.001538     -0.038339
      2.04641     17.80886     13.33446         0.021131      0.040405     -0.018229
      2.13128      8.90828      4.37560         0.031577      0.019593      0.022922
     11.10422     17.82951      4.26503         0.004786      0.035032      0.016156
     11.09246      8.81050     13.34738        -0.001246      0.005965     -0.022198
      6.74318      4.47440     -0.05213         0.034527     -0.012606     -0.014229
      6.65833      4.43303      8.99764        -0.075267     -0.052642      0.049474
      6.70579     13.43681     -0.11165         0.001031      0.034409     -0.066438
      6.61432     13.39457      8.93293         0.011326     -0.042235      0.009476
     15.73302      4.43812     -0.09647         0.057003     -0.045836     -0.069069
     15.68456      4.37530      8.89842         0.033999     -0.025312     -0.011313
     15.68705     13.39011     -0.16181         0.102215      0.081362     -0.036624
     15.64377     13.33064      8.84073         0.059221      0.027610     -0.026381
      8.90030      6.56573     13.42801        -0.014454     -0.035566     -0.020588
      8.92706     15.62564      4.29931         0.007368      0.008226     -0.065763
     17.92420      6.58839      4.35427         0.061817     -0.008989      0.018859
     17.83953     15.48452     13.30730         0.038714      0.006491     -0.019972
      4.38883      8.91400      2.14527         0.022666     -0.022908     -0.003993
      4.34911      8.86848     11.14605        -0.002116     -0.034856      0.013660
      4.36177     17.88961      2.06792        -0.004683     -0.024353      0.001859
      4.29924     17.80240     11.10071        -0.009358      0.055574     -0.068175
     13.39562      8.89479      2.08299         0.082900     -0.126145      0.017989
     13.33512      8.81722     11.10327         0.075719     -0.053133     -0.015932
     13.34698     17.83657      2.03381         0.047036      0.022371     -0.036225
     13.31227     17.78689     11.03134         0.022070     -0.016433     -0.001817
      4.43102      2.18260     -0.03482         0.040211      0.004537      0.009792
      4.35950      2.09585      8.96687         0.104674      0.132632      0.033387
      4.39254     11.15127     -0.09662         0.002623     -0.010499     -0.006745
      4.33912     11.08760      8.90143        -0.017262      0.020825      0.026628
     13.42857      2.14548     -0.08130         0.001230     -0.024658     -0.009715
     13.38597      2.07899      8.91788         0.008549      0.035394      0.005371
     13.38916     11.10233     -0.13416         0.002064      0.101038     -0.108379
     13.34067     11.04387      8.85295         0.028999      0.010258      0.018600
      2.15751     -0.02568      4.44922         0.018405      0.015544      0.011095
      2.06907      8.89127     13.40757         0.039544      0.008827     -0.006086
     11.11338     -0.12551     13.42226         0.038462      0.003454      0.011369
     11.13864      8.91279      4.33014        -0.089909     -0.037839      0.125598
      6.67288      8.90492      4.39020         0.078423      0.009378     -0.069256
      6.62603      8.83621     13.40474         0.051158     -0.004038      0.058965
      6.62948     17.86632      4.32614         0.107644      0.010092     -0.056073
      6.59049     17.79498     13.34180         0.025404     -0.040088      0.040874
     15.66240      8.86093      4.33851         0.075015     -0.010760      0.003038
     15.61704      8.79548     13.35004         0.049162     -0.045665      0.069039
     15.63061     17.82186      4.27654         0.055278     -0.000379     -0.016371
     15.57891     17.76163     13.28896         0.051141     -0.055810      0.013340
     -0.01631      4.43482      2.19270         0.062508      0.041361      0.002369
     -0.06837      4.37378     11.20197         0.036184      0.055768      0.003991
     -0.05638     13.40170      2.12931         0.016154      0.029155     -0.010489
     -0.10620     13.33673     11.13659         0.080388      0.027094      0.040216
      8.98169      4.39897      2.13526         0.088580      0.024984      0.012125
      8.94117      4.33085     11.16890         0.052330      0.118907     -0.014400
      8.94388     13.35832      2.07354         0.091960     -0.003304     -0.011076
      8.89565     13.29915     11.09550         0.062780      0.012888      0.038249
      8.86648      4.34170     15.66999         0.094468      0.007795      0.017332
      8.82861     13.30840     15.60793         0.054308      0.008554      0.004496
     17.89990      4.36632      6.60623         0.039612     -0.013889     -0.031569
     17.85429      4.30496     15.62091         0.011117      0.000569      0.001438
     17.86249     13.33311      6.54909         0.054784     -0.017059     -0.024864
     17.81421     13.26780     15.55753         0.065724     -0.027754     -0.033597
      4.41803      6.64568      8.92015         0.074558     -0.034134     -0.075712
      4.37788      6.57435     17.92293         0.031877      0.027668     -0.032700
      4.38407     15.60462      8.84965        -0.014597     -0.015958      0.080482
      4.34076     15.53519     17.86457         0.029260     -0.026177     -0.094779
     13.43050      6.60668      8.86540         0.084260     -0.005355      0.012124
     13.37576      6.53594     17.88055         0.032550     -0.000268     -0.070954
     13.39202     15.55982      8.80712         0.113880     -0.028125      0.019164
     13.33448     15.49901     17.80966         0.041266      0.000304     -0.018740
      0.16156      0.17420      0.15386         0.004887      0.009035     -0.000911
      0.10397      0.10499      9.14610         0.003911      0.003360     -0.004075
      0.11443      9.14341      0.08357         0.005981      0.004292     -0.001623
      0.06599      9.08583      9.09125         0.005485      0.002452     -0.001281
      9.15256      0.13132      0.09397        -0.007442     -0.003394     -0.053739
      9.11401      0.06689      9.10119        -0.024869      0.016221      0.033151
      9.12212      9.10630      0.04506        -0.005586      0.008850     -0.031144
      9.07434      9.05164      9.02656        -0.019269     -0.005054      0.022997
      4.42658      4.42641      4.44498        -0.040409      0.004052     -0.003759
      4.39295      4.36051     13.47432        -0.003652     -0.010966     -0.005902
      4.40315     13.38972      4.39045        -0.036661      0.000945     -0.011998
      4.34330     13.32942     13.40252        -0.010549     -0.006081      0.003871
     13.44584      4.39032      4.40217         0.074820     -0.000681     -0.040314
     13.37881      4.32477     13.41576         0.006970     -0.012595      0.001025
     13.39097     13.34614      4.34016         0.056723     -0.010313     -0.033079
     13.35072     13.28482     13.35213         0.012862     -0.012845      0.008504
      3.19259      3.19984      8.03410         0.005627     -0.036661      0.079349
      3.16467      3.14247     17.05486        -0.041076      0.015235      0.028555
      3.17211     12.18119      7.97562         0.005001     -0.029251      0.016826
      3.12408     12.10905     16.98374        -0.013472     -0.028570      0.041442
     12.22045      3.16989      7.98106         0.038215     -0.022815      0.071590
     12.16017      3.10420     16.99966        -0.005639     -0.019823      0.022921
     12.17409     12.12478      7.91125         0.014874     -0.028883      0.000742
     12.12564     12.06284     16.94503         0.008067     -0.047789      0.010496
      5.60042      5.66522      8.01714         0.062304     -0.148236      0.147897
      5.56731      5.59078     17.05183        -0.034564      0.026085     -0.006310
      5.56784     14.62064      7.96582        -0.001820     -0.025782     -0.015928
      5.52851     14.55379     16.98528        -0.004079     -0.022504      0.039502
     14.60722      5.61710      7.98557        -0.012242      0.022053     -0.003040
     14.55892      5.55298     17.00011        -0.030774      0.023135      0.020384
     14.56598     14.56848      7.92204        -0.016591      0.002734      0.023898
     14.51750     14.51050     16.93670        -0.032800      0.012512     -0.009783
      5.67022      3.25534      0.93255        -0.027675     -0.000538     -0.040259
      5.59257      3.17002      9.96143         0.040868      0.111153     -0.156982
      5.63326     12.22139      0.87163        -0.032961     -0.027181      0.001301
      5.56094     12.15443      9.89874        -0.040563      0.035665     -0.003018
     14.66091      3.21858      0.88673        -0.009989     -0.006070     -0.003769
     14.61020      3.15891      9.89120        -0.022621     -0.014770     -0.005558
     14.61700     12.17847      0.82678         0.003362      0.011086      0.043592
     14.56806     12.11552      9.82504        -0.012837     -0.029170      0.035564
      3.26984      5.73817      0.79676        -0.041148      0.007313     -0.016006
      3.20696      5.68221      9.79655         0.001070      0.016872     -0.013354
      3.23057     14.70139      0.73165        -0.060278     -0.042175     -0.014203
      3.18005     14.63936      9.74025        -0.006797      0.041348     -0.045555
     12.26379      5.70406      0.74770        -0.014947     -0.004942     -0.020725
     12.23220      5.64903      9.76338         0.015765      0.027248      0.048986
     12.22778     14.66053      0.68635        -0.019274      0.012560     -0.019657
     12.19096     14.59978      9.69518         0.025625      0.016614      0.044639
      8.03437      3.31618      3.16960        -0.065012     -0.003780     -0.013044
      8.00302      3.22440     12.18642        -0.024262     -0.008197     -0.048229
      8.00794     12.26676      3.11116        -0.017873     -0.056709      0.006951
      7.95231     12.19771     12.11211        -0.000123      0.005298     -0.030372
     17.03619      3.25059      3.11546         0.009340     -0.031942     -0.015819
     16.97977      3.19319     12.12712        -0.006658     -0.012593     -0.013698
     16.98674     12.22267      3.05128        -0.013153      0.000168     -0.038553
     16.94598     12.15341     12.06203         0.001066     -0.018667     -0.021451
      7.99671      5.58666      5.61235        -0.207284      0.173875     -0.086625
      7.97430      5.49804     14.67520        -0.013168      0.061959     -0.047010
      7.94743     14.53881      5.56362        -0.202819      0.190718     -0.158338
      7.93056     14.45665     14.60831         0.006870      0.039607     -0.022072
     17.00669      5.52110      5.60683         0.026409      0.040305     -0.026892
     16.95689      5.45565     14.62252         0.019135      0.024734     -0.002477
     16.96806     14.48186      5.54680         0.024678      0.030636     -0.015795
     16.92118     14.42053     14.55856        -0.011515      0.032271     -0.013040
      0.88847      5.59517      3.20014        -0.014812     -0.013788      0.001306
      0.82923      5.53422     12.21408        -0.027938     -0.044942     -0.010891
      0.84358     14.55929      3.13892        -0.005818     -0.040540     -0.005866
      0.80052     14.49662     12.14562        -0.030330     -0.038060     -0.012759
      9.89479      5.54812      3.15345        -0.011573     -0.007668     -0.001831
      9.85151      5.49421     12.17283        -0.033797     -0.078661     -0.009690
      9.86017     14.50252      3.09398        -0.015051      0.010583      0.034091
      9.79922     14.45728     12.10128        -0.028686     -0.054107     -0.008905
      0.82012      3.25779      5.72804        -0.040238     -0.014363      0.005509
      0.76783      3.19364     14.74842        -0.013468     -0.030042     -0.002463
      0.77543     12.22376      5.67166        -0.044794     -0.036793     -0.009883
      0.73739     12.16119     14.67997        -0.036894     -0.007059      0.021573
      9.87864      3.19994      5.63657        -0.244365      0.252346      0.137626
      9.77738      3.15513     14.70003        -0.029095     -0.042442     -0.015994
      9.83366     12.15529      5.58426        -0.102905      0.146657      0.068638
      9.73134     12.12294     14.63545         0.000870     -0.026317      0.006524
      3.24369      7.97487      3.23986        -0.044623      0.015636      0.041535
      3.18317      7.87513     12.25969        -0.008808      0.024176      0.005228
      3.20007     16.89595      3.18271        -0.018388      0.009569      0.023935
      3.14908     16.87090     12.19439        -0.030917      0.013366      0.032636
     12.23609      7.89788      3.19765         0.023876     -0.097687     -0.017107
     12.19100      7.88002     12.19734        -0.041409      0.037145      0.031889
     12.20490     16.89312      3.12711        -0.006388     -0.029469      0.017960
     12.14404     16.79629     12.14305        -0.020369      0.050519      0.020134
      5.70449      8.02008      5.57091        -0.041356      0.016147      0.056291
      5.65434      7.95714     14.59192        -0.012371      0.033271      0.042259
      5.66435     16.98118      5.50832        -0.028422      0.012912      0.057974
      5.61389     16.91054     14.52614         0.007977      0.030697      0.012564
     14.68896      7.97957      5.51856        -0.015860      0.028880      0.062994
     14.64303      7.90994     14.53549        -0.044189      0.055714      0.057781
     14.65828     16.93222      5.45592        -0.002512     -0.019154      0.040469
     14.60804     16.88015     14.47563        -0.028661      0.030600      0.053857
      3.23879      0.87014      5.67036        -0.030332     -0.010333     -0.003415
      3.18802      0.84825     14.70010        -0.016277     -0.012005     -0.002895
      3.19786      9.88819      5.61573        -0.041903     -0.020417     -0.032831
      3.15284      9.78316     14.63133        -0.035708     -0.017590     -0.010187
     12.23602      0.86819      5.64026         0.001016     -0.077993      0.020380
     12.18970      0.77163     14.64609        -0.042648     -0.013085     -0.021223
     12.19652      9.80354      5.56471        -0.006920      0.004582      0.013578
     12.14939      9.78486     14.58807         0.010018     -0.003622      0.019748
      5.73427      0.82056      3.26499        -0.013498      0.011281      0.011648
      5.68308      0.73451     12.27872        -0.002153     -0.011258     -0.019259
      5.69786      9.78641      3.19875        -0.034082     -0.001013     -0.004298
      5.64939      9.72674     12.21830        -0.018637     -0.011423     -0.014447
     14.72566      0.77140      3.21800        -0.012676      0.009183     -0.027776
     14.67924      0.71766     12.23093        -0.035104      0.020744     -0.027173
     14.67700      9.75176      3.15962         0.077735      0.076759      0.066203
     14.63969      9.67818     12.16100        -0.047238      0.019874     -0.055392
      7.67316      7.72692      3.50940        -0.088982      0.118752      0.017807
      7.62019      7.64174     12.54649        -0.010448     -0.007939      0.034982
      7.62066     16.67292      3.45180        -0.044211      0.033688      0.060828
      7.58025     16.60088     12.47565        -0.016233      0.022367      0.039543
     16.64423      7.66156      3.47706        -0.003960      0.022492      0.017236
     16.60393      7.60165     12.48413        -0.014339      0.022065      0.028117
     16.61783     16.62869      3.41018         0.006585      0.008979      0.024457
     16.56462     16.56135     12.42568        -0.035368      0.031349      0.038949
      1.16845      1.18106      3.40951         0.008661      0.008772      0.010472
      1.10612      1.10565     12.38598        -0.025292     -0.016371      0.007437
      1.11435     10.14263      3.30801        -0.023580     -0.029947     -0.018658
      1.07701     10.09047     12.35913         0.019141      0.000905      0.001901
     10.15664      1.09863      3.29559        -0.043557     -0.121179     -0.087238
     10.11921      1.07553     12.37618         0.010530      0.011877     -0.006323
     10.14254     10.09041      3.27944         0.013540     -0.016689     -0.132554
     10.07123     10.04133     12.26944        -0.007069     -0.039737     -0.020849
      1.11872      7.74401      5.39099         0.013926      0.011528      0.001576
      1.06606      7.68961     14.40859        -0.002968      0.032907      0.024949
      1.07953     16.71426      5.33096        -0.012534      0.012730      0.010031
      1.03359     16.64087     14.34387         0.005964     -0.002651      0.010900
     10.12764      7.72510      5.35375         0.041775      0.099741      0.076661
     10.07931      7.64506     14.36074         0.017640      0.002698      0.023672
     10.08071     16.66621      5.29620        -0.013878     -0.004771      0.031808
     10.02829     16.61188     14.29649         0.022095      0.043490      0.017499
      7.71214      1.09802      5.34007        -0.056252     -0.056043      0.021253
      7.65669      1.04773     14.34437        -0.015699      0.003422     -0.037432
      7.67819     10.07725      5.27641        -0.037837     -0.032950      0.010043
      7.62186     10.02163     14.28395        -0.033261     -0.019064     -0.004471
     16.69471      1.07378      5.28071        -0.008078     -0.002789     -0.010759
     16.64697      1.00872     14.29592         0.000012      0.013043      0.011092
     16.65016     10.04487      5.22249        -0.019405     -0.011498     -0.009110
     16.60351      9.98452     14.23002        -0.040252     -0.017722     -0.002008
      3.56491      7.61136      7.69406         0.002699     -0.044151      0.002745
      3.51894      7.54509     16.70940         0.002367     -0.027617      0.000057
      3.52698     16.56172      7.62674         0.002107     -0.010672     -0.049452
      3.48238     16.50400     16.64896         0.011291     -0.028427     -0.010644
     12.57199      7.57226      7.64881         0.044667      0.013564     -0.020995
     12.51678      7.50605     16.66715         0.029047     -0.039623      0.000153
     12.53476     16.52136      7.58903         0.016141     -0.014861     -0.010345
     12.47588     16.46884     16.59703         0.009124     -0.019859     -0.015512
      3.34703      1.16557      1.18807        -0.022466     -0.018187     -0.018060
      3.29189      1.07769     10.19347        -0.008334     -0.069728     -0.027886
      3.31314     10.13146      1.12306        -0.042497     -0.016019     -0.027302
      3.25532     10.07457     10.12814        -0.026117     -0.041541     -0.028421
     12.35148      1.12120      1.13451         0.003281     -0.030218     -0.050269
     12.29606      1.05936     10.13628        -0.017373     -0.045740     -0.015260
     12.30754     10.09304      1.08049        -0.173596      0.024157     -0.051550
     12.25935     10.02879     10.06801        -0.062780     -0.046030     -0.022267
      5.40428      1.10168      7.79368        -0.086318      0.093622      0.057394
      5.36730      1.04988     16.82286        -0.024089      0.042477      0.017278
      5.38027     10.09057      7.74451        -0.049995      0.017531      0.010919
      5.32552     10.02505     16.74834        -0.041648      0.056219      0.011409
     14.41084      1.07402      7.75835        -0.005904      0.047912      0.024474
     14.35468      1.01552     16.76158        -0.031962      0.048813     -0.003499
     14.36271     10.05265      7.68133        -0.029768      0.026616     -0.059405
     14.32087      9.98234     16.71915         0.068857      0.029431      0.010870
      5.37326      7.70163      1.07485        -0.050700      0.016877      0.014942
      5.32918      7.65076     10.06951        -0.003194     -0.048368     -0.055062
      5.33980     16.66788      1.00264        -0.001586      0.028394      0.018616
      5.28544     16.59596     10.01829        -0.032728     -0.013073     -0.036523
     14.36708      7.67056      1.02417         0.046090     -0.052674     -0.056082
     14.32094      7.61078     10.02519        -0.028883      0.035364      0.005642
     14.32754     16.62498      0.96296        -0.012489     -0.010823     -0.012536
     14.28949     16.56733      9.95868        -0.019394      0.014190     -0.018894
      7.73805      3.48086      7.65841        -0.254990      0.021054      0.262340
      7.68920      3.45731     16.65962        -0.049868     -0.002025      0.024464
      7.68354     12.44807      7.60784        -0.070481      0.027596      0.064415
      7.64931     12.42457     16.59739        -0.051093     -0.002084      0.037857
     16.72208      3.48163      7.59656        -0.032801      0.004900      0.018174
     16.67389      3.42005     16.61025        -0.046592      0.022388      0.040999
     16.68084     12.44780      7.53467        -0.041289      0.005743      0.028994
     16.63542     12.38375     16.54611        -0.029596     -0.009349      0.020386
      1.13441      3.44586      1.22915        -0.008701      0.010956      0.007894
      1.07307      3.38678     10.22668        -0.009704     -0.003343      0.006682
      1.09013     12.41718      1.15837        -0.017281     -0.013699      0.013785
      1.04272     12.35032     10.16864        -0.018430      0.001167      0.010437
     10.12932      3.40947      1.17194        -0.019332      0.015608     -0.023013
     10.08343      3.33968     10.18699        -0.054168     -0.003020      0.054454
     10.09700     12.36570      1.11831        -0.047680      0.008458      0.023083
     10.03011     12.30743     10.10889        -0.049117     -0.003898      0.046696
      7.88031      5.38840      1.14915        -0.005785      0.009331     -0.027043
      7.86124      5.33456     10.15937        -0.104668     -0.150845     -0.104243
      7.84155     14.34845      1.09200         0.015313      0.009112      0.003427
      7.81142     14.28656     10.08337        -0.017054     -0.022592     -0.026908
     16.86514      5.34509      1.10598         0.032797      0.012762      0.024641
     16.81354      5.28097     10.10617         0.029718     -0.015045      0.022109
     16.82333     14.30580      1.03765         0.009377     -0.034215     -0.002690
     16.77621     14.24086     10.04439        -0.005389     -0.005473     -0.005624
      1.06282      5.35068      7.71228         0.020551      0.005188     -0.024097
      1.02221      5.28247     16.72841         0.011200     -0.011880     -0.023460
      1.02959     14.31157      7.65562        -0.003816     -0.020265     -0.028488
      0.98260     14.24863     16.66145         0.029030     -0.017606     -0.002199
     10.10640      5.35123      7.69101        -0.068598      0.042970      0.015164
     10.02135      5.24735     16.67854         0.000786     -0.022270     -0.042561
     10.05329     14.30681      7.63602        -0.061450      0.035570     -0.040775
      9.98269     14.20623     16.61855         0.044240     -0.050369      0.012195
      8.92000      4.42231      6.64848         0.519325     -0.461199     -0.150001
      8.87639     13.37531      6.58963         0.368117     -0.365216      0.067242
 -----------------------------------------------------------------------------------
    total drift:                                0.048391      0.043385      0.039920


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.14702949 eV

  energy  without entropy=    -2620.06137288  energy(sigma->0) =    -2620.10420119
 


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


    POTLOK:  cpu time    0.9289: real time    0.9882


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




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


    WAVPRE:  cpu time   67.4267: real time  203.7631
    FEWALD:  cpu time    0.0220: real time    0.0238
    GENKIN:  cpu time    0.1010: real time    0.1004
    ORTHCH:  cpu time  123.5052: real time  126.8712
    CHARGE:  cpu time   12.8710: real time   12.9070
     LOOP+:  cpu time**********: real time**********


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


    POTLOK:  cpu time    0.8779: real time    0.8848
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  427.0081: real time  432.2407
    CORREC:  cpu time   85.5900: real time   91.0991
    CHARGE:  cpu time   12.6491: real time   12.6976
    --------------------------------------------
      LOOP:  cpu time  526.6099: real time  537.4115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6483460E+01  (-0.2006821E+01)
 number of electron    2881.9999720 magnetization      -0.0000012
 augmentation part      858.3362814 magnetization      -0.0947329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124192.83743434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12415.23668008
  PAW double counting   =    310570.57207310  -316981.52513187
  entropy T*S    EENTRO =        -0.07778694
  eigenvalues    EBANDS =    -40242.94188845
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2613.66346964 eV

  energy without entropy =    -2613.58568270  energy(sigma->0) =    -2613.62457617


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




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


    POTLOK:  cpu time    0.8909: real time    0.8997
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  428.4649: real time  432.1757
    CORREC:  cpu time   85.5440: real time   91.0499
    CHARGE:  cpu time   12.7041: real time   12.7548
    --------------------------------------------
      LOOP:  cpu time  527.6878: real time  536.9942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2112156E+01  (-0.1219865E+01)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0632304 magnetization      -0.0952211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124124.79993704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12412.17397327
  PAW double counting   =    310443.88506468  -316845.76361998
  entropy T*S    EENTRO =        -0.08313307
  eigenvalues    EBANDS =    -40319.11120767
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2615.77562521 eV

  energy without entropy =    -2615.69249214  energy(sigma->0) =    -2615.73405868


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




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


    POTLOK:  cpu time    0.8769: real time    0.8848
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  420.0641: real time  432.3253
    CORREC:  cpu time   81.0767: real time   90.8870
    CHARGE:  cpu time   12.6501: real time   12.7075
    --------------------------------------------
      LOOP:  cpu time  514.7527: real time  536.9184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141689E+01  (-0.6701595E+00)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0672679 magnetization      -0.0941150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124086.72356858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.04996031
  PAW double counting   =    310368.85251251  -316765.22638080
  entropy T*S    EENTRO =        -0.08687535
  eigenvalues    EBANDS =    -40361.70459349
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2616.91731466 eV

  energy without entropy =    -2616.83043930  energy(sigma->0) =    -2616.87387698


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




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


    POTLOK:  cpu time    0.9059: real time    0.9161
    SETDIJ:  cpu time    0.0740: real time    0.0757
    TRIAL :  cpu time  422.7097: real time  432.2604
    CORREC:  cpu time   85.4050: real time   90.9170
    CHARGE:  cpu time   12.7951: real time   12.8104
    --------------------------------------------
      LOOP:  cpu time  521.9067: real time  537.0247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8308890E+00  (-0.2644944E+00)
 number of electron    2881.9999720 magnetization      -0.0000012
 augmentation part      858.0720448 magnetization      -0.0920793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124085.70863023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.01791242
  PAW double counting   =    310369.58053185  -316766.15892734
  entropy T*S    EENTRO =        -0.08344434
  eigenvalues    EBANDS =    -40363.31010347
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2617.74820367 eV

  energy without entropy =    -2617.66475932  energy(sigma->0) =    -2617.70648149


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




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


    POTLOK:  cpu time    0.8819: real time    0.8886
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  421.7079: real time  432.2994
    CORREC:  cpu time   81.2386: real time   91.0182
    CHARGE:  cpu time   12.6861: real time   12.7006
    --------------------------------------------
      LOOP:  cpu time  516.5895: real time  537.0236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2739923E+00  (-0.9235189E+00)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0695127 magnetization      -0.0909178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124086.75115345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.96213928
  PAW double counting   =    310374.43161119  -316771.48225645
  entropy T*S    EENTRO =        -0.08087066
  eigenvalues    EBANDS =    -40362.01698070
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2618.02219601 eV

  energy without entropy =    -2617.94132536  energy(sigma->0) =    -2617.98176069


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




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


    POTLOK:  cpu time    0.8869: real time    0.8929
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  425.0674: real time  432.4365
    CORREC:  cpu time   89.6344: real time   90.8153
    CHARGE:  cpu time   12.6901: real time   12.7061
    --------------------------------------------
      LOOP:  cpu time  528.3517: real time  536.9677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5599541E+00  (-0.7318973E+00)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0621803 magnetization      -0.0898738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124094.81709416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.62042745
  PAW double counting   =    310395.10561450  -316793.67692114
  entropy T*S    EENTRO =        -0.08323079
  eigenvalues    EBANDS =    -40352.65119459
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2618.58215012 eV

  energy without entropy =    -2618.49891933  energy(sigma->0) =    -2618.54053473


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




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


    POTLOK:  cpu time    0.8929: real time    0.9003
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  420.9690: real time  431.8985
    CORREC:  cpu time   85.4210: real time   90.9819
    CHARGE:  cpu time   12.6611: real time   12.7118
    --------------------------------------------
      LOOP:  cpu time  520.0179: real time  536.6119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6655499E+00  (-0.1617707E+00)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0475725 magnetization      -0.0912250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124090.00235146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.59686426
  PAW double counting   =    310390.89025076  -316788.99691640
  entropy T*S    EENTRO =        -0.08710307
  eigenvalues    EBANDS =    -40358.57020484
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.24770000 eV

  energy without entropy =    -2619.16059693  energy(sigma->0) =    -2619.20414846


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




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


    POTLOK:  cpu time    0.8829: real time    0.8890
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  424.8314: real time  432.0682
    CORREC:  cpu time   85.7150: real time   91.0980
    CHARGE:  cpu time   12.6131: real time   12.6298
    --------------------------------------------
      LOOP:  cpu time  524.1153: real time  536.8005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556837E+00  (-0.2000604E+00)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0019218 magnetization      -0.0928478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124088.16157889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.55835050
  PAW double counting   =    310386.66158925  -316784.15664244
  entropy T*S    EENTRO =        -0.08936096
  eigenvalues    EBANDS =    -40361.13588755
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.40338374 eV

  energy without entropy =    -2619.31402279  energy(sigma->0) =    -2619.35870326


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




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


    POTLOK:  cpu time    0.8839: real time    0.8890
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  420.1541: real time  432.3312
    CORREC:  cpu time   89.5964: real time   90.7734
    CHARGE:  cpu time   12.6891: real time   12.7084
    --------------------------------------------
      LOOP:  cpu time  523.4024: real time  536.8172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1978759E+00  (-0.2451704E+00)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      857.9470483 magnetization      -0.0958857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124081.14862363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.48549644
  PAW double counting   =    310375.95412103  -316771.30889314
  entropy T*S    EENTRO =        -0.08967884
  eigenvalues    EBANDS =    -40370.41188787
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.60125966 eV

  energy without entropy =    -2619.51158083  energy(sigma->0) =    -2619.55642025


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




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


    POTLOK:  cpu time    0.8949: real time    0.9012
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  426.2822: real time  431.9972
    CORREC:  cpu time   81.2376: real time   90.9968
    CHARGE:  cpu time   12.5961: real time   12.6457
    --------------------------------------------
      LOOP:  cpu time  521.0948: real time  536.6545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2483238E+00  (-0.9162562E-01)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      857.9591454 magnetization      -0.0958975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124074.67615169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.39282555
  PAW double counting   =    310368.39031837  -316761.18020840
  entropy T*S    EENTRO =        -0.08580761
  eigenvalues    EBANDS =    -40379.60457696
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.84958349 eV

  energy without entropy =    -2619.76377588  energy(sigma->0) =    -2619.80667968


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




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


    POTLOK:  cpu time    0.8829: real time    0.8890
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  423.5146: real time  432.1274
    CORREC:  cpu time   85.7200: real time   91.2900
    CHARGE:  cpu time   12.7181: real time   12.7527
    --------------------------------------------
      LOOP:  cpu time  522.9205: real time  537.1766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9341445E-01  (-0.9746206E-01)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0059601 magnetization      -0.0964766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124077.53969299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.43941548
  PAW double counting   =    310381.29028539  -316774.43236336
  entropy T*S    EENTRO =        -0.08687006
  eigenvalues    EBANDS =    -40376.53272332
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.94299794 eV

  energy without entropy =    -2619.85612788  energy(sigma->0) =    -2619.89956291


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




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


    POTLOK:  cpu time    0.8859: real time    0.8911
    SETDIJ:  cpu time    0.0700: real time    0.0715
    TRIAL :  cpu time  421.6639: real time  431.7426
    CORREC:  cpu time   89.6604: real time   90.8493
    CHARGE:  cpu time   12.7671: real time   12.8156
    --------------------------------------------
      LOOP:  cpu time  525.0622: real time  536.4151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9741599E-01  (-0.6104407E-01)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0437218 magnetization      -0.0971493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124085.78910132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.55408021
  PAW double counting   =    310411.87771536  -316806.86754330
  entropy T*S    EENTRO =        -0.08791464
  eigenvalues    EBANDS =    -40366.64658328
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.04041393 eV

  energy without entropy =    -2619.95249929  energy(sigma->0) =    -2619.99645661


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




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


    POTLOK:  cpu time    0.8799: real time    0.8869
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  426.0172: real time  431.8867
    CORREC:  cpu time   89.6834: real time   90.8161
    CHARGE:  cpu time   12.7171: real time   12.7626
    --------------------------------------------
      LOOP:  cpu time  529.3795: real time  536.4680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6106526E-01  (-0.1512151E-01)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0436165 magnetization      -0.0976316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124091.71963800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.62619100
  PAW double counting   =    310433.64962182  -316830.18797643
  entropy T*S    EENTRO =        -0.08791550
  eigenvalues    EBANDS =    -40359.29965140
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.10147918 eV

  energy without entropy =    -2620.01356368  energy(sigma->0) =    -2620.05752143


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




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


    POTLOK:  cpu time    0.8799: real time    0.8864
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  422.5688: real time  432.0517
    CORREC:  cpu time   81.2436: real time   91.0697
    CHARGE:  cpu time   12.6181: real time   12.6739
    --------------------------------------------
      LOOP:  cpu time  517.3973: real time  536.8098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1514748E-01  (-0.1219409E-01)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0342398 magnetization      -0.0983072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124090.83906586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.60930891
  PAW double counting   =    310430.24884174  -316826.79643385
  entropy T*S    EENTRO =        -0.08887812
  eigenvalues    EBANDS =    -40360.16925056
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.11662666 eV

  energy without entropy =    -2620.02774854  energy(sigma->0) =    -2620.07218760


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




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


    POTLOK:  cpu time    0.8839: real time    0.8889
    SETDIJ:  cpu time    0.0710: real time    0.0717
    TRIAL :  cpu time  434.7989: real time  440.2108
    CORREC:  cpu time   85.7500: real time   91.1299
    CHARGE:  cpu time   12.5981: real time   12.6481
    --------------------------------------------
      LOOP:  cpu time  534.1188: real time  544.9949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1218619E-01  (-0.1288546E-01)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0189702 magnetization      -0.0987450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124088.10100902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.56246013
  PAW double counting   =    310418.98966795  -316815.17768577
  entropy T*S    EENTRO =        -0.08894868
  eigenvalues    EBANDS =    -40363.23125648
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12881285 eV

  energy without entropy =    -2620.03986418  energy(sigma->0) =    -2620.08433852


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




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


    POTLOK:  cpu time    0.8799: real time    0.8861
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  424.7064: real time  432.0859
    CORREC:  cpu time   85.8250: real time   91.3926
    CHARGE:  cpu time   12.6981: real time   12.7508
    --------------------------------------------
      LOOP:  cpu time  524.1813: real time  537.2341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1337419E-01  (-0.1190530E-01)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0084854 magnetization      -0.0986473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124084.14020136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.49337110
  PAW double counting   =    310401.60171529  -316797.18036861
  entropy T*S    EENTRO =        -0.08817433
  eigenvalues    EBANDS =    -40367.74564326
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14218705 eV

  energy without entropy =    -2620.05401272  energy(sigma->0) =    -2620.09809989


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




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


    POTLOK:  cpu time    0.8889: real time    0.8951
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  419.3872: real time  432.0236
    CORREC:  cpu time   81.1197: real time   90.9188
    CHARGE:  cpu time   12.6481: real time   12.6707
    --------------------------------------------
      LOOP:  cpu time  514.1278: real time  536.6232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191936E-01  (-0.7270584E-02)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0095740 magnetization      -0.0981403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124080.94523278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.43980622
  PAW double counting   =    310387.80242024  -316782.94048863
  entropy T*S    EENTRO =        -0.08870194
  eigenvalues    EBANDS =    -40371.34032560
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.15410641 eV

  energy without entropy =    -2620.06540448  energy(sigma->0) =    -2620.10975545


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




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


    POTLOK:  cpu time    0.8809: real time    0.8868
    SETDIJ:  cpu time    0.0700: real time    0.0716
    TRIAL :  cpu time  422.0458: real time  432.1364
    CORREC:  cpu time   80.9807: real time   90.7130
    CHARGE:  cpu time   12.6091: real time   12.6655
    --------------------------------------------
      LOOP:  cpu time  516.6115: real time  536.5344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7314278E-02  (-0.5657163E-02)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0173842 magnetization      -0.0975805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124080.26252049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.42816013
  PAW double counting   =    310384.73138565  -316779.88731645
  entropy T*S    EENTRO =        -0.08952128
  eigenvalues    EBANDS =    -40372.00031605
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.16142069 eV

  energy without entropy =    -2620.07189941  energy(sigma->0) =    -2620.11666005


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




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8875
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  421.1540: real time  432.2502
    CORREC:  cpu time   89.7754: real time   90.9263
    CHARGE:  cpu time   13.2220: real time   13.4177
    --------------------------------------------
      LOOP:  cpu time  525.1142: real time  537.5982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5659038E-02  (-0.4260866E-02)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0283671 magnetization      -0.0968814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124081.51474204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.44063546
  PAW double counting   =    310388.01109879  -316783.45976573
  entropy T*S    EENTRO =        -0.08924856
  eigenvalues    EBANDS =    -40370.47267339
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.16707973 eV

  energy without entropy =    -2620.07783117  energy(sigma->0) =    -2620.12245545


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




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8845
    SETDIJ:  cpu time    0.0700: real time    0.0715
    TRIAL :  cpu time  427.0801: real time  432.3072
    CORREC:  cpu time   89.6254: real time   90.7845
    CHARGE:  cpu time   12.7611: real time   12.7745
    --------------------------------------------
      LOOP:  cpu time  530.4444: real time  536.8884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4315845E-02  (-0.3015968E-02)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0374015 magnetization      -0.0960667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124083.74684390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.46890929
  PAW double counting   =    310394.52691129  -316790.37797852
  entropy T*S    EENTRO =        -0.08882572
  eigenvalues    EBANDS =    -40367.87103364
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17139558 eV

  energy without entropy =    -2620.08256986  energy(sigma->0) =    -2620.12698272


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




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8879
    SETDIJ:  cpu time    0.0700: real time    0.0715
    TRIAL :  cpu time  420.8350: real time  431.9681
    CORREC:  cpu time   85.5790: real time   91.0010
    CHARGE:  cpu time   12.6851: real time   12.6979
    --------------------------------------------
      LOOP:  cpu time  520.0529: real time  536.6749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2968467E-02  (-0.1821201E-02)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0413141 magnetization      -0.0953782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124085.39702639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.49650554
  PAW double counting   =    310400.20676924  -316796.36988269
  entropy T*S    EENTRO =        -0.08908366
  eigenvalues    EBANDS =    -40365.93979249
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17436404 eV

  energy without entropy =    -2620.08528038  energy(sigma->0) =    -2620.12982221


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




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8874
    SETDIJ:  cpu time    0.0720: real time    0.0717
    TRIAL :  cpu time  421.0180: real time  432.1171
    CORREC:  cpu time   85.4100: real time   90.9761
    CHARGE:  cpu time   12.8241: real time   12.8447
    --------------------------------------------
      LOOP:  cpu time  520.2209: real time  536.9401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1856928E-02  (-0.1047603E-02)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0414162 magnetization      -0.0949666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124086.09818658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.51171433
  PAW double counting   =    310402.89296982  -316799.18043448
  entropy T*S    EENTRO =        -0.08934517
  eigenvalues    EBANDS =    -40365.13108887
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17622097 eV

  energy without entropy =    -2620.08687580  energy(sigma->0) =    -2620.13154839


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




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time    0.8999: real time    0.9076
    SETDIJ:  cpu time    0.0810: real time    0.0818
    TRIAL :  cpu time  420.5171: real time  432.1252
    CORREC:  cpu time   81.1777: real time   90.9739
    CHARGE:  cpu time   12.6341: real time   12.6885
    --------------------------------------------
      LOOP:  cpu time  515.3207: real time  536.8194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020022E-02  (-0.7128292E-03)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0388476 magnetization      -0.0944814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124086.22322309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.51547599
  PAW double counting   =    310403.19803830  -316799.48119996
  entropy T*S    EENTRO =        -0.08945449
  eigenvalues    EBANDS =    -40365.01487553
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17724099 eV

  energy without entropy =    -2620.08778650  energy(sigma->0) =    -2620.13251375


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




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8848
    SETDIJ:  cpu time    0.0710: real time    0.0718
    TRIAL :  cpu time  420.5121: real time  432.1284
    CORREC:  cpu time   85.6620: real time   91.0401
    CHARGE:  cpu time   12.6411: real time   12.6627
    --------------------------------------------
      LOOP:  cpu time  519.7800: real time  536.8402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7242392E-03  (-0.5312333E-03)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0351696 magnetization      -0.0940420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124085.83420886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.51264793
  PAW double counting   =    310401.89511657  -316798.07600245
  entropy T*S    EENTRO =        -0.08942259
  eigenvalues    EBANDS =    -40365.50395239
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17796523 eV

  energy without entropy =    -2620.08854264  energy(sigma->0) =    -2620.13325394


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




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8862
    SETDIJ:  cpu time    0.0700: real time    0.0716
    TRIAL :  cpu time  419.7822: real time  432.0220
    CORREC:  cpu time   89.5944: real time   90.7529
    CHARGE:  cpu time   12.7201: real time   12.7390
    --------------------------------------------
      LOOP:  cpu time  523.0595: real time  536.5141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5360008E-03  (-0.3849678E-03)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0316434 magnetization      -0.0936633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124085.26897806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.50552825
  PAW double counting   =    310400.00526472  -316796.04747880
  entropy T*S    EENTRO =        -0.08926954
  eigenvalues    EBANDS =    -40366.20130322
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17850123 eV

  energy without entropy =    -2620.08923169  energy(sigma->0) =    -2620.13386646


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




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time    0.8869: real time    0.8936
    SETDIJ:  cpu time    0.0710: real time    0.0717
    TRIAL :  cpu time  422.5638: real time  432.0781
    CORREC:  cpu time   89.6394: real time   90.7924
    CHARGE:  cpu time   12.6821: real time   12.7286
    --------------------------------------------
      LOOP:  cpu time  525.8531: real time  536.6048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3840126E-03  (-0.3329221E-03)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0289711 magnetization      -0.0932525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124084.74905206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.49678013
  PAW double counting   =    310398.25089918  -316794.16393617
  entropy T*S    EENTRO =        -0.08922221
  eigenvalues    EBANDS =    -40366.84219524
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17888524 eV

  energy without entropy =    -2620.08966303  energy(sigma->0) =    -2620.13427414


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




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8859
    SETDIJ:  cpu time    0.0720: real time    0.0717
    TRIAL :  cpu time  419.8282: real time  432.0247
    CORREC:  cpu time   85.3560: real time   90.8993
    CHARGE:  cpu time   12.6461: real time   12.7017
    --------------------------------------------
      LOOP:  cpu time  518.7961: real time  536.6286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3379464E-03  (-0.2754726E-03)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0276345 magnetization      -0.0929043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124084.30291828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.48815032
  PAW double counting   =    310397.03179351  -316792.84434030
  entropy T*S    EENTRO =        -0.08934432
  eigenvalues    EBANDS =    -40367.38057469
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17922319 eV

  energy without entropy =    -2620.08987887  energy(sigma->0) =    -2620.13455103


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




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8883
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  421.0150: real time  432.2165
    CORREC:  cpu time   85.6200: real time   91.0805
    CHARGE:  cpu time   12.6871: real time   12.7072
    --------------------------------------------
      LOOP:  cpu time  520.2899: real time  537.0081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2738808E-03  (-0.1784487E-03)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0280114 magnetization      -0.0927213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124084.08660768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.48179540
  PAW double counting   =    310396.57200840  -316792.33022798
  entropy T*S    EENTRO =        -0.08940125
  eigenvalues    EBANDS =    -40367.64500936
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17949707 eV

  energy without entropy =    -2620.09009583  energy(sigma->0) =    -2620.13479645


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




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8871
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  422.2938: real time  432.3094
    CORREC:  cpu time   85.4310: real time   90.8329
    CHARGE:  cpu time   12.6331: real time   12.6484
    --------------------------------------------
      LOOP:  cpu time  521.3217: real time  536.7942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1751959E-03  (-0.1268784E-03)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0296536 magnetization      -0.0926338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124084.19454541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.48020741
  PAW double counting   =    310396.99422766  -316792.75976153
  entropy T*S    EENTRO =        -0.08940508
  eigenvalues    EBANDS =    -40367.52828762
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17967227 eV

  energy without entropy =    -2620.09026719  energy(sigma->0) =    -2620.13496973


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




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8877
    SETDIJ:  cpu time    0.0700: real time    0.0715
    TRIAL :  cpu time  425.6043: real time  432.4540
    CORREC:  cpu time   81.2706: real time   91.0741
    CHARGE:  cpu time   12.6171: real time   12.6670
    --------------------------------------------
      LOOP:  cpu time  520.4579: real time  537.1987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1273407E-03  (-0.1391770E-03)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0322893 magnetization      -0.0925794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124084.52740537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.48252648
  PAW double counting   =    310398.12868000  -316793.94446361
  entropy T*S    EENTRO =        -0.08944241
  eigenvalues    EBANDS =    -40367.14762049
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17979961 eV

  energy without entropy =    -2620.09035719  energy(sigma->0) =    -2620.13507840


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




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8877
    SETDIJ:  cpu time    0.0710: real time    0.0718
    TRIAL :  cpu time  421.3259: real time  432.3605
    CORREC:  cpu time   85.5490: real time   91.0166
    CHARGE:  cpu time   12.6491: real time   12.6684
    --------------------------------------------
      LOOP:  cpu time  520.4909: real time  537.0495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407982E-03  (-0.1358600E-03)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0342778 magnetization      -0.0925265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124085.05367894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.48742811
  PAW double counting   =    310399.91029825  -316795.80638004
  entropy T*S    EENTRO =        -0.08944044
  eigenvalues    EBANDS =    -40366.54605383
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17994041 eV

  energy without entropy =    -2620.09049997  energy(sigma->0) =    -2620.13522019


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




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8861
    SETDIJ:  cpu time    0.0720: real time    0.0719
    TRIAL :  cpu time  424.7064: real time  432.6713
    CORREC:  cpu time   85.4320: real time   90.9276
    CHARGE:  cpu time   12.7001: real time   12.7488
    --------------------------------------------
      LOOP:  cpu time  523.8044: real time  537.3500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1356084E-03  (-0.8003405E-04)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0346690 magnetization      -0.0924517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124085.43661312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.49138920
  PAW double counting   =    310401.22619574  -316797.17672981
  entropy T*S    EENTRO =        -0.08942437
  eigenvalues    EBANDS =    -40366.11276605
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18007601 eV

  energy without entropy =    -2620.09065164  energy(sigma->0) =    -2620.13536383


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




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8863
    SETDIJ:  cpu time    0.0720: real time    0.0717
    TRIAL :  cpu time  427.7500: real time  432.4869
    CORREC:  cpu time   85.4030: real time   90.8614
    EDDIAG:  cpu time   62.8055: real time   65.4076
    CHARGE:  cpu time   12.9200: real time   12.9393
    --------------------------------------------
      LOOP:  cpu time  589.8433: real time  602.6965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7929956E-04  (-0.6165338E-04)
 number of electron    2881.9999720 magnetization      -0.0000011
 augmentation part      858.0340007 magnetization      -0.0923277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.05467272
  Ewald energy   TEWEN  =   -170077.82703582
  -Hartree energ DENC   =   -124085.47565796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.49217165
  PAW double counting   =    310401.39654558  -316797.34588259
  entropy T*S    EENTRO =        -0.08946178
  eigenvalues    EBANDS =    -40366.07579608
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18015531 eV

  energy without entropy =    -2620.09069353  energy(sigma->0) =    -2620.13542442


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


  average scaling for gradient   0.9207


 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 -43.7149       2 -43.5716       3 -43.5493       4 -43.7154       5 -43.5501
       6 -43.8025       7 -43.6821       8 -43.6234       9 -45.8936      10 -45.9702
      11 -45.9046      12 -45.9459      13 -45.8498      14 -45.8619      15 -45.8645
      16 -45.8606      17 -46.1540      18 -45.9304      19 -46.1371      20 -45.9669
      21 -45.9342      22 -45.9522      23 -45.9606      24 -45.8893      25 -45.9796
      26 -45.9109      27 -45.9384      28 -45.9594      29 -46.1033      30 -45.9548
      31 -46.1345      32 -45.9269      33 -45.7927      34 -45.5817      35 -45.7206
      36 -45.6206      37 -45.5922      38 -45.5982      39 -45.6249      40 -45.5670
      41 -45.8491      42 -45.6253      43 -45.6467      44 -45.7972      45 -45.8326
      46 -45.8129      47 -45.9779      48 -45.6221      49 -45.7136      50 -45.5255
      51 -45.5080      52 -45.7230      53 -45.5390      54 -45.7224      55 -45.7641
      56 -45.5134      57 -45.5535      58 -45.5671      59 -45.5734      60 -45.5163
      61 -45.5294      62 -45.5234      63 -45.4874      64 -45.5140      65 -82.2334
      66 -82.2397      67 -82.2357      68 -82.2351      69 -82.2505      70 -82.1966
      71 -82.2459      72 -82.2024      73 -82.0240      74 -82.2603      75 -82.2426
      76 -82.2598      77 -82.2527      78 -82.2548      79 -82.2491      80 -82.2332
      81 -82.2007      82 -82.1960      83 -82.1657      84 -82.1800      85 -82.2229
      86 -82.1447      87 -82.1836      88 -82.1966      89 -82.1859      90 -82.1752
      91 -82.1949      92 -82.1464      93 -82.1455      94 -82.1277      95 -82.0531
      96 -82.1240      97 -82.2659      98 -82.1501      99 -82.2936     100 -82.1225
     101 -82.2643     102 -82.2547     103 -82.2411     104 -82.2776     105 -82.2251
     106 -82.3098     107 -82.2188     108 -82.2088     109 -82.2043     110 -82.1441
     111 -82.1885     112 -82.1892     113 -82.1531     114 -82.1882     115 -82.1861
     116 -82.1580     117 -82.1237     118 -82.1193     119 -82.1589     120 -82.0780
     121 -82.1581     122 -82.1294     123 -82.1038     124 -82.1926     125 -82.1121
     126 -82.0826     127 -82.1007     128 -82.1563     129 -76.3199     130 -76.2586
     131 -76.2966     132 -76.2607     133 -76.2518     134 -76.2450     135 -76.2573
     136 -76.2505     137 -76.3320     138 -76.2947     139 -76.2923     140 -76.3294
     141 -76.3726     142 -76.3987     143 -76.4255     144 -76.3636     145 -76.3072
     146 -76.3096     147 -76.2963     148 -76.2801     149 -76.2951     150 -76.2810
     151 -76.3098     152 -76.2652     153 -76.3065     154 -76.2792     155 -76.2949
     156 -76.2474     157 -76.2857     158 -76.2610     159 -71.2802     160 -71.2466
     161 -71.2371     162 -71.2862     163 -71.2668     164 -71.4250     165 -71.3097
     166 -71.4133     167 -71.3040     168 -71.1449     169 -71.2263     170 -71.2398
     171 -71.2494     172 -71.2396     173 -71.3326     174 -71.1552     175 -72.8851
     176 -72.9189     177 -72.8908     178 -72.9292     179 -72.9899     180 -72.9377
     181 -73.0188     182 -72.9332     183 -72.2784     184 -72.2375     185 -72.2854
     186 -72.2701     187 -72.2458     188 -72.2372     189 -72.2610     190 -72.2230
     191 -72.2831     192 -72.2761     193 -72.2928     194 -72.2931     195 -72.2792
     196 -72.2750     197 -72.2695     198 -72.2996     199 -72.2536     200 -72.2163
     201 -72.2406     202 -72.2556     203 -72.2442     204 -72.3002     205 -72.2713
     206 -72.3005     207 -72.2257     208 -72.2081     209 -72.3323     210 -72.1989
     211 -72.2031     212 -72.1664     213 -72.1715     214 -72.1840     215 -72.8950
     216 -72.2074     217 -72.9336     218 -72.2106     219 -72.2100     220 -72.1789
     221 -72.1983     222 -72.1911     223 -72.2023     224 -72.1311     225 -72.1474
     226 -72.1940     227 -72.3022     228 -72.2171     229 -72.3607     230 -72.1733
     231 -72.2690     232 -72.2420     233 -72.2650     234 -72.2461     235 -73.0612
     236 -72.2672     237 -73.0875     238 -72.2618     239 -72.9095     240 -72.1891
     241 -72.2229     242 -72.8934     243 -72.2556     244 -72.9102     245 -72.8963
     246 -72.2093     247 -72.3064     248 -72.1957     249 -72.2580     250 -72.2359
     251 -72.2515     252 -72.2347     253 -72.2495     254 -72.1925     255 -72.8431
     256 -72.2798     257 -72.3096     258 -72.7949     259 -72.3495     260 -72.8080
     261 -72.9088     262 -72.2780     263 -72.2452     264 -72.2139     265 -72.2484
     266 -72.2141     267 -72.2215     268 -72.2112     269 -72.2407     270 -72.2147
     271 -72.2946     272 -72.2251     273 -72.3223     274 -72.2102     275 -72.2086
     276 -72.1727     277 -72.1850     278 -72.1957     279 -72.8339     280 -72.2707
     281 -72.2793     282 -72.8097     283 -72.2936     284 -72.8293     285 -72.9405
     286 -72.2920     287 -72.8823     288 -72.7664     289 -72.7928     290 -72.8656
     291 -72.8997     292 -72.8755     293 -72.9421     294 -72.7956     295 -72.2482
     296 -72.2211     297 -72.3241     298 -72.2423     299 -72.2142     300 -72.2247
     301 -72.2393     302 -72.1891     303 -72.2785     304 -72.1927     305 -72.2444
     306 -72.2444     307 -72.2881     308 -72.2347     309 -72.2991     310 -72.1996
     311 -72.2773     312 -72.2478     313 -72.2632     314 -72.2530     315 -72.2638
     316 -72.2830     317 -72.2771     318 -72.2986     319 -72.9052     320 -72.9031
     321 -72.9341     322 -72.8849     323 -72.9318     324 -72.8864     325 -72.9581
     326 -72.8961     327 -72.2219     328 -72.1944     329 -72.2065     330 -72.2289
     331 -72.2043     332 -72.2243     333 -72.2107     334 -72.1927     335 -72.9229
     336 -72.2543     337 -73.0073     338 -72.2896     339 -72.2467     340 -72.2652
     341 -72.2810     342 -72.2328     343 -72.2936     344 -72.2424     345 -72.2516
     346 -72.2903     347 -72.2931     348 -72.4042     349 -72.3330     350 -72.4008
     351 -72.2157     352 -72.2632     353 -72.2424     354 -72.2846     355 -72.1935
     356 -72.1870     357 -72.1865     358 -72.2080     359 -72.2158     360 -72.2208
     361 -72.2336     362 -72.2248     363 -72.9769     364 -72.2381     365 -73.0254
     366 -72.2550     367 -78.9008     368 -78.9348
 
 
 
 E-fermi :   3.2410     XC(G=0):  -8.9984     alpha+bet : -9.3661


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8895      1.00000
      2     -54.8788      1.00000
      3     -54.0038      1.00000
      4     -53.9979      1.00000
      5     -53.9951      1.00000
      6     -53.9605      1.00000
      7     -53.9534      1.00000
      8     -53.9328      1.00000
      9     -53.9325      1.00000
     10     -53.9284      1.00000
     11     -53.9271      1.00000
     12     -53.9178      1.00000
     13     -53.9049      1.00000
     14     -53.9034      1.00000
     15     -53.9011      1.00000
     16     -53.8994      1.00000
     17     -53.8947      1.00000
     18     -53.8933      1.00000
     19     -53.8926      1.00000
     20     -53.8923      1.00000
     21     -53.8923      1.00000
     22     -53.8896      1.00000
     23     -53.8893      1.00000
     24     -53.8891      1.00000
     25     -53.8885      1.00000
     26     -53.8883      1.00000
     27     -53.8846      1.00000
     28     -53.8825      1.00000
     29     -53.8824      1.00000
     30     -53.8774      1.00000
     31     -53.8732      1.00000
     32     -53.8726      1.00000
     33     -53.8708      1.00000
     34     -53.8702      1.00000
     35     -53.8663      1.00000
     36     -53.8640      1.00000
     37     -53.8639      1.00000
     38     -53.8601      1.00000
     39     -53.8565      1.00000
     40     -53.8550      1.00000
     41     -53.8522      1.00000
     42     -53.8516      1.00000
     43     -53.8469      1.00000
     44     -53.8439      1.00000
     45     -53.8438      1.00000
     46     -53.8413      1.00000
     47     -53.8387      1.00000
     48     -53.8377      1.00000
     49     -53.8375      1.00000
     50     -53.8367      1.00000
     51     -53.8347      1.00000
     52     -53.8327      1.00000
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     54     -53.8293      1.00000
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     57     -53.8242      1.00000
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     65     -53.7864      1.00000
     66     -53.7802      1.00000
     67     -53.7777      1.00000
     68     -53.7754      1.00000
     69     -53.7729      1.00000
     70     -53.7720      1.00000
     71     -53.7682      1.00000
     72     -53.7625      1.00000
     73     -53.7490      1.00000
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     75     -53.7417      1.00000
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     78     -53.7400      1.00000
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     84     -53.7085      1.00000
     85     -53.7072      1.00000
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     89     -53.6984      1.00000
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     91     -53.6840      1.00000
     92     -53.6819      1.00000
     93     -53.6756      1.00000
     94     -53.6736      1.00000
     95     -53.6668      1.00000
     96     -53.6134      1.00000
     97     -53.5057      1.00000
     98     -53.4547      1.00000
     99     -49.6586      1.00000
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    191     -49.3505      1.00000
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    195     -38.7445      1.00000
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    197     -38.6691      1.00000
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    200     -38.6385      1.00000
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    202     -38.6282      1.00000
    203     -38.6049      1.00000
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    206     -38.5601      1.00000
    207     -38.5515      1.00000
    208     -38.5437      1.00000
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    210     -38.5005      1.00000
    211     -38.4955      1.00000
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    219     -37.3061      1.00000
    220     -37.2934      1.00000
    221     -37.2903      1.00000
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    274     -36.6666      1.00000
    275     -31.2899      1.00000
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   1692       7.4933      0.00000
   1693       7.5221      0.00000
   1694       7.5493      0.00000
   1695       7.5637      0.00000
   1696       7.5874      0.00000
   1697       7.6009      0.00000
   1698       7.6059      0.00000
   1699       7.6295      0.00000
   1700       7.6545      0.00000
   1701       7.6694      0.00000
   1702       7.7086      0.00000
   1703       7.7101      0.00000
   1704       7.7363      0.00000
   1705       7.7524      0.00000
   1706       7.7629      0.00000
   1707       7.7693      0.00000
   1708       7.7924      0.00000
   1709       7.8116      0.00000
   1710       7.8323      0.00000
   1711       7.8503      0.00000
   1712       7.8672      0.00000
   1713       7.8725      0.00000
   1714       7.8977      0.00000
   1715       7.9146      0.00000
   1716       7.9390      0.00000
   1717       7.9579      0.00000
   1718       7.9793      0.00000
   1719       7.9910      0.00000
   1720       8.0146      0.00000
   1721       8.0243      0.00000
   1722       8.0543      0.00000
   1723       8.0805      0.00000
   1724       8.1198      0.00000
   1725       8.1347      0.00000
   1726       8.1619      0.00000
   1727       8.2006      0.00000
   1728       8.2410      0.00000
   1729       8.2721      0.00000
   1730       8.3589      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8917      1.00000
      2     -54.8307      1.00000
      3     -54.0205      1.00000
      4     -54.0073      1.00000
      5     -54.0020      1.00000
      6     -53.9928      1.00000
      7     -53.9922      1.00000
      8     -53.9840      1.00000
      9     -53.9821      1.00000
     10     -53.9818      1.00000
     11     -53.9753      1.00000
     12     -53.9720      1.00000
     13     -53.9703      1.00000
     14     -53.9581      1.00000
     15     -53.9474      1.00000
     16     -53.9354      1.00000
     17     -53.9280      1.00000
     18     -53.9248      1.00000
     19     -53.9197      1.00000
     20     -53.9067      1.00000
     21     -53.9051      1.00000
     22     -53.9005      1.00000
     23     -53.8985      1.00000
     24     -53.8969      1.00000
     25     -53.8950      1.00000
     26     -53.8920      1.00000
     27     -53.8908      1.00000
     28     -53.8875      1.00000
     29     -53.8819      1.00000
     30     -53.8810      1.00000
     31     -53.8721      1.00000
     32     -53.8653      1.00000
     33     -53.8635      1.00000
     34     -53.8600      1.00000
     35     -53.8575      1.00000
     36     -53.8567      1.00000
     37     -53.8471      1.00000
     38     -53.8404      1.00000
     39     -53.8349      1.00000
     40     -53.8349      1.00000
     41     -53.8347      1.00000
     42     -53.8319      1.00000
     43     -53.8271      1.00000
     44     -53.8243      1.00000
     45     -53.8216      1.00000
     46     -53.8187      1.00000
     47     -53.8186      1.00000
     48     -53.8180      1.00000
     49     -53.8167      1.00000
     50     -53.8142      1.00000
     51     -53.8137      1.00000
     52     -53.8097      1.00000
     53     -53.8019      1.00000
     54     -53.7985      1.00000
     55     -53.7973      1.00000
     56     -53.7948      1.00000
     57     -53.7903      1.00000
     58     -53.7847      1.00000
     59     -53.7781      1.00000
     60     -53.7678      1.00000
     61     -53.7676      1.00000
     62     -53.7647      1.00000
     63     -53.7639      1.00000
     64     -53.7620      1.00000
     65     -53.7468      1.00000
     66     -53.7423      1.00000
     67     -53.7390      1.00000
     68     -53.7356      1.00000
     69     -53.7197      1.00000
     70     -53.7182      1.00000
     71     -53.7096      1.00000
     72     -53.7094      1.00000
     73     -53.7049      1.00000
     74     -53.6996      1.00000
     75     -53.6995      1.00000
     76     -53.6884      1.00000
     77     -53.6874      1.00000
     78     -53.6771      1.00000
     79     -53.6761      1.00000
     80     -53.6751      1.00000
     81     -53.6745      1.00000
     82     -53.6704      1.00000
     83     -53.6689      1.00000
     84     -53.6684      1.00000
     85     -53.6578      1.00000
     86     -53.6567      1.00000
     87     -53.6507      1.00000
     88     -53.6480      1.00000
     89     -53.6440      1.00000
     90     -53.6426      1.00000
     91     -53.6390      1.00000
     92     -53.6363      1.00000
     93     -53.6360      1.00000
     94     -53.6312      1.00000
     95     -53.6239      1.00000
     96     -53.6195      1.00000
     97     -53.6047      1.00000
     98     -53.6029      1.00000
     99     -49.6080      1.00000
    100     -49.5854      1.00000
    101     -49.5797      1.00000
    102     -49.5747      1.00000
    103     -49.5745      1.00000
    104     -49.5689      1.00000
    105     -49.5670      1.00000
    106     -49.5647      1.00000
    107     -49.5628      1.00000
    108     -49.5597      1.00000
    109     -49.5596      1.00000
    110     -49.5579      1.00000
    111     -49.5539      1.00000
    112     -49.5485      1.00000
    113     -49.5460      1.00000
    114     -49.5446      1.00000
    115     -49.5426      1.00000
    116     -49.5365      1.00000
    117     -49.5361      1.00000
    118     -49.5300      1.00000
    119     -49.5277      1.00000
    120     -49.5267      1.00000
    121     -49.5265      1.00000
    122     -49.5185      1.00000
    123     -49.5182      1.00000
    124     -49.5179      1.00000
    125     -49.5178      1.00000
    126     -49.5174      1.00000
    127     -49.5166      1.00000
    128     -49.5124      1.00000
    129     -49.5123      1.00000
    130     -49.5117      1.00000
    131     -49.5100      1.00000
    132     -49.5091      1.00000
    133     -49.5057      1.00000
    134     -49.5050      1.00000
    135     -49.5049      1.00000
    136     -49.5041      1.00000
    137     -49.5041      1.00000
    138     -49.5032      1.00000
    139     -49.5032      1.00000
    140     -49.5031      1.00000
    141     -49.4999      1.00000
    142     -49.4998      1.00000
    143     -49.4995      1.00000
    144     -49.4982      1.00000
    145     -49.4982      1.00000
    146     -49.4969      1.00000
    147     -49.4963      1.00000
    148     -49.4942      1.00000
    149     -49.4916      1.00000
    150     -49.4912      1.00000
    151     -49.4890      1.00000
    152     -49.4890      1.00000
    153     -49.4890      1.00000
    154     -49.4865      1.00000
    155     -49.4858      1.00000
    156     -49.4845      1.00000
    157     -49.4840      1.00000
    158     -49.4837      1.00000
    159     -49.4831      1.00000
    160     -49.4829      1.00000
    161     -49.4823      1.00000
    162     -49.4803      1.00000
    163     -49.4797      1.00000
    164     -49.4791      1.00000
    165     -49.4741      1.00000
    166     -49.4698      1.00000
    167     -49.4690      1.00000
    168     -49.4683      1.00000
    169     -49.4666      1.00000
    170     -49.4636      1.00000
    171     -49.4580      1.00000
    172     -49.4562      1.00000
    173     -49.4544      1.00000
    174     -49.4514      1.00000
    175     -49.4509      1.00000
    176     -49.4502      1.00000
    177     -49.4497      1.00000
    178     -49.4497      1.00000
    179     -49.4486      1.00000
    180     -49.4472      1.00000
    181     -49.4444      1.00000
    182     -49.4398      1.00000
    183     -49.4383      1.00000
    184     -49.4365      1.00000
    185     -49.4332      1.00000
    186     -49.4280      1.00000
    187     -49.4258      1.00000
    188     -49.4209      1.00000
    189     -49.4206      1.00000
    190     -49.4063      1.00000
    191     -49.3757      1.00000
    192     -49.3602      1.00000
    193     -49.3506      1.00000
    194     -49.2384      1.00000
    195     -38.7472      1.00000
    196     -38.7279      1.00000
    197     -38.6713      1.00000
    198     -38.6625      1.00000
    199     -38.6625      1.00000
    200     -38.6416      1.00000
    201     -38.6416      1.00000
    202     -38.6315      1.00000
    203     -38.6082      1.00000
    204     -38.5808      1.00000
    205     -38.5792      1.00000
    206     -38.5573      1.00000
    207     -38.5516      1.00000
    208     -38.5461      1.00000
    209     -38.5079      1.00000
    210     -38.5000      1.00000
    211     -38.4942      1.00000
    212     -38.4856      1.00000
    213     -38.4852      1.00000
    214     -38.4796      1.00000
    215     -38.4793      1.00000
    216     -38.4391      1.00000
    217     -38.4180      1.00000
    218     -38.4159      1.00000
    219     -37.3053      1.00000
    220     -37.2926      1.00000
    221     -37.2849      1.00000
    222     -37.2545      1.00000
    223     -37.1534      1.00000
    224     -37.1249      1.00000
    225     -37.1241      1.00000
    226     -37.1201      1.00000
    227     -37.1137      1.00000
    228     -37.1068      1.00000
    229     -37.1024      1.00000
    230     -37.1014      1.00000
    231     -37.0977      1.00000
    232     -37.0888      1.00000
    233     -37.0850      1.00000
    234     -37.0837      1.00000
    235     -37.0742      1.00000
    236     -37.0606      1.00000
    237     -37.0581      1.00000
    238     -37.0470      1.00000
    239     -37.0445      1.00000
    240     -37.0166      1.00000
    241     -37.0165      1.00000
    242     -37.0164      1.00000
    243     -37.0139      1.00000
    244     -37.0068      1.00000
    245     -37.0040      1.00000
    246     -36.9814      1.00000
    247     -36.9665      1.00000
    248     -36.9615      1.00000
    249     -36.9367      1.00000
    250     -36.8955      1.00000
    251     -36.8952      1.00000
    252     -36.8935      1.00000
    253     -36.8875      1.00000
    254     -36.8167      1.00000
    255     -36.7947      1.00000
    256     -36.7942      1.00000
    257     -36.7922      1.00000
    258     -36.7884      1.00000
    259     -36.7669      1.00000
    260     -36.7662      1.00000
    261     -36.7550      1.00000
    262     -36.7529      1.00000
    263     -36.7428      1.00000
    264     -36.7390      1.00000
    265     -36.7376      1.00000
    266     -36.7207      1.00000
    267     -36.7118      1.00000
    268     -36.7058      1.00000
    269     -36.7006      1.00000
    270     -36.7002      1.00000
    271     -36.6964      1.00000
    272     -36.6913      1.00000
    273     -36.6882      1.00000
    274     -36.6769      1.00000
    275     -31.2879      1.00000
    276     -31.2800      1.00000
    277     -31.2522      1.00000
    278     -31.2288      1.00000
    279     -31.2156      1.00000
    280     -31.1829      1.00000
    281     -18.5881      1.00000
    282     -18.5811      1.00000
    283     -18.5486      1.00000
    284     -18.5371      1.00000
    285     -18.5293      1.00000
    286     -18.5090      1.00000
    287     -18.5065      1.00000
    288     -18.4844      1.00000
    289     -18.4686      1.00000
    290     -18.4601      1.00000
    291     -18.4572      1.00000
    292     -18.4479      1.00000
    293     -18.4131      1.00000
    294     -18.4068      1.00000
    295     -18.4035      1.00000
    296     -18.3878      1.00000
    297     -18.3857      1.00000
    298     -18.3778      1.00000
    299     -18.3757      1.00000
    300     -18.3746      1.00000
    301     -18.3655      1.00000
    302     -18.3588      1.00000
    303     -18.3532      1.00000
    304     -18.3515      1.00000
    305     -18.3466      1.00000
    306     -18.3454      1.00000
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    308     -18.3436      1.00000
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    310     -18.3420      1.00000
    311     -18.3419      1.00000
    312     -18.3368      1.00000
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    314     -18.3327      1.00000
    315     -18.3282      1.00000
    316     -18.3273      1.00000
    317     -18.3207      1.00000
    318     -18.3183      1.00000
    319     -18.3156      1.00000
    320     -18.3136      1.00000
    321     -18.3124      1.00000
    322     -18.3110      1.00000
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    336     -18.2808      1.00000
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   1672       7.2383      0.00000
   1673       7.2600      0.00000
   1674       7.2659      0.00000
   1675       7.2699      0.00000
   1676       7.2894      0.00000
   1677       7.3026      0.00000
   1678       7.3061      0.00000
   1679       7.3207      0.00000
   1680       7.3338      0.00000
   1681       7.3374      0.00000
   1682       7.3539      0.00000
   1683       7.3605      0.00000
   1684       7.3656      0.00000
   1685       7.3827      0.00000
   1686       7.3888      0.00000
   1687       7.3963      0.00000
   1688       7.4149      0.00000
   1689       7.4308      0.00000
   1690       7.4426      0.00000
   1691       7.4509      0.00000
   1692       7.4724      0.00000
   1693       7.4829      0.00000
   1694       7.5124      0.00000
   1695       7.5355      0.00000
   1696       7.5478      0.00000
   1697       7.5832      0.00000
   1698       7.6053      0.00000
   1699       7.6423      0.00000
   1700       7.6514      0.00000
   1701       7.6770      0.00000
   1702       7.7041      0.00000
   1703       7.7236      0.00000
   1704       7.7430      0.00000
   1705       7.7495      0.00000
   1706       7.7775      0.00000
   1707       7.7885      0.00000
   1708       7.8039      0.00000
   1709       7.8155      0.00000
   1710       7.8297      0.00000
   1711       7.8434      0.00000
   1712       7.8682      0.00000
   1713       7.8936      0.00000
   1714       7.9131      0.00000
   1715       7.9312      0.00000
   1716       7.9421      0.00000
   1717       7.9678      0.00000
   1718       7.9743      0.00000
   1719       7.9809      0.00000
   1720       8.0212      0.00000
   1721       8.0451      0.00000
   1722       8.0647      0.00000
   1723       8.0777      0.00000
   1724       8.1130      0.00000
   1725       8.1551      0.00000
   1726       8.1648      0.00000
   1727       8.2051      0.00000
   1728       8.2290      0.00000
   1729       8.2579      0.00000
   1730       8.2922      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
-49.789   0.014   0.009   6.337  -0.006  -0.004  -0.003   0.007
  0.014 -49.797   0.012  -0.006   6.341  -0.005  -0.002   0.004
  0.009   0.012 -49.787  -0.004  -0.005   6.337  -0.009   0.025
  6.337  -0.006  -0.004   4.600   0.001   0.001  -0.000   0.000
 -0.006   6.341  -0.005   0.001   4.599   0.001  -0.000   0.000
 -0.004  -0.005   6.337   0.001   0.001   4.600   0.000  -0.000
 -0.003  -0.002  -0.009  -0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.025   0.000   0.000  -0.000 -10.953  45.564
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-49.789   0.014   0.009   6.338  -0.005  -0.004  -0.003   0.007
  0.014 -49.798   0.013  -0.005   6.341  -0.005  -0.002   0.005
  0.009   0.013 -49.790  -0.004  -0.005   6.338  -0.009   0.023
  6.338  -0.005  -0.004   4.599   0.001   0.001   0.000   0.000
 -0.005   6.341  -0.005   0.001   4.598   0.001  -0.000   0.000
 -0.004  -0.005   6.338   0.001   0.001   4.599   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.005   0.023   0.000   0.000  -0.000 -10.953  45.564
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.001   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.020
 -0.001  -0.005  -0.001   0.006   0.058   0.005   0.000   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.012  -0.005  -0.013  -0.010   0.023
 -0.001  -0.001  -0.001   0.002   0.000   0.013   0.800   0.012   0.009   0.015  -0.007   0.012   0.004
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.012   0.009   0.000   0.015   0.005   0.002   0.005  -0.000
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.013  -0.007  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.012   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.020  -0.000   0.023   0.004   0.000  -0.000   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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        0.137   6.089   0.056   6.282
    3        0.138   6.090   0.056   6.285
    4        0.137   6.087   0.055   6.279
    5        0.138   6.091   0.057   6.287
    6        0.136   6.087   0.055   6.279
    7        0.139   6.091   0.057   6.287
    8        0.139   6.092   0.057   6.287
    9        2.033   5.861   0.264   8.159
   10        2.032   5.860   0.261   8.153
   11        2.033   5.861   0.263   8.156
   12        2.033   5.861   0.264   8.157
   13        2.033   5.861   0.263   8.157
   14        2.033   5.861   0.263   8.157
   15        2.033   5.861   0.263   8.157
   16        2.033   5.861   0.262   8.156
   17        2.032   5.861   0.264   8.157
   18        2.033   5.862   0.265   8.160
   19        2.033   5.863   0.268   8.163
   20        2.033   5.861   0.265   8.159
   21        2.033   5.862   0.265   8.159
   22        2.032   5.861   0.264   8.157
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.267   8.162
   25        2.032   5.861   0.261   8.154
   26        2.032   5.861   0.263   8.157
   27        2.032   5.861   0.263   8.157
   28        2.032   5.861   0.262   8.155
   29        2.033   5.862   0.268   8.163
   30        2.032   5.861   0.264   8.157
   31        2.032   5.862   0.266   8.160
   32        2.032   5.861   0.264   8.158
   33        2.035   5.867   0.281   8.183
   34        2.035   5.867   0.279   8.182
   35        2.036   5.868   0.284   8.187
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.283   8.186
   38        2.036   5.867   0.282   8.185
   39        2.036   5.867   0.283   8.187
   40        2.036   5.867   0.281   8.183
   41        2.035   5.866   0.282   8.183
   42        2.036   5.867   0.289   8.192
   43        2.036   5.868   0.291   8.195
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.292   8.196
   46        2.035   5.867   0.283   8.185
   47        2.036   5.868   0.290   8.193
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.286   8.189
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.292   8.197
   52        2.035   5.867   0.282   8.184
   53        2.037   5.868   0.293   8.198
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.284   8.187
   56        2.037   5.868   0.291   8.196
   57        2.037   5.868   0.293   8.198
   58        2.036   5.866   0.285   8.187
   59        2.037   5.868   0.290   8.194
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.291   8.196
   62        2.037   5.868   0.291   8.196
   63        2.038   5.869   0.298   8.206
   64        2.037   5.868   0.289   8.193
   65        0.331   6.407   5.830  12.568
   66        0.329   6.404   5.824  12.556
   67        0.331   6.408   5.829  12.568
   68        0.330   6.405   5.828  12.563
   69        0.330   6.407   5.828  12.566
   70        0.321   6.391   5.854  12.566
   71        0.330   6.407   5.831  12.568
   72        0.322   6.394   5.856  12.572
   73        0.315   6.380   5.840  12.536
   74        0.330   6.408   5.821  12.558
   75        0.323   6.396   5.849  12.568
   76        0.328   6.403   5.802  12.532
   77        0.331   6.409   5.822  12.562
   78        0.329   6.404   5.800  12.534
   79        0.329   6.404   5.803  12.535
   80        0.330   6.409   5.821  12.560
   81        0.325   6.402   5.847  12.573
   82        0.331   6.411   5.825  12.567
   83        0.331   6.411   5.825  12.567
   84        0.332   6.412   5.826  12.570
   85        0.332   6.414   5.833  12.579
   86        0.335   6.419   5.854  12.608
   87        0.335   6.419   5.856  12.610
   88        0.333   6.414   5.831  12.577
   89        0.337   6.424   5.861  12.622
   90        0.334   6.416   5.834  12.583
   91        0.333   6.414   5.837  12.584
   92        0.335   6.419   5.854  12.609
   93        0.331   6.409   5.852  12.592
   94        0.331   6.410   5.856  12.597
   95        0.328   6.403   5.866  12.597
   96        0.331   6.409   5.857  12.597
   97        0.330   6.409   5.803  12.542
   98        0.317   6.381   5.823  12.521
   99        0.331   6.409   5.802  12.542
  100        0.321   6.391   5.832  12.544
  101        0.331   6.410   5.802  12.542
  102        0.330   6.407   5.800  12.537
  103        0.331   6.410   5.803  12.543
  104        0.331   6.409   5.802  12.542
  105        0.331   6.410   5.826  12.567
  106        0.327   6.405   5.842  12.574
  107        0.331   6.412   5.827  12.570
  108        0.331   6.411   5.826  12.568
  109        0.329   6.405   5.827  12.561
  110        0.323   6.393   5.802  12.519
  111        0.325   6.396   5.808  12.529
  112        0.328   6.402   5.826  12.557
  113        0.326   6.400   5.807  12.533
  114        0.330   6.407   5.830  12.567
  115        0.329   6.405   5.828  12.562
  116        0.324   6.395   5.797  12.516
  117        0.332   6.410   5.862  12.604
  118        0.328   6.401   5.850  12.579
  119        0.332   6.410   5.853  12.595
  120        0.329   6.406   5.860  12.596
  121        0.333   6.411   5.853  12.597
  122        0.331   6.409   5.855  12.595
  123        0.334   6.415   5.863  12.612
  124        0.333   6.412   5.856  12.601
  125        0.333   6.414   5.871  12.618
  126        0.332   6.413   5.868  12.614
  127        0.333   6.414   5.867  12.613
  128        0.336   6.420   5.877  12.633
  129        0.354   0.448   0.000   0.802
  130        0.353   0.446   0.000   0.800
  131        0.354   0.447   0.000   0.801
  132        0.353   0.447   0.000   0.800
  133        0.354   0.449   0.000   0.803
  134        0.353   0.446   0.000   0.800
  135        0.353   0.447   0.000   0.800
  136        0.353   0.446   0.000   0.799
  137        0.351   0.439   0.000   0.790
  138        0.351   0.439   0.000   0.790
  139        0.351   0.440   0.000   0.791
  140        0.351   0.439   0.000   0.790
  141        0.351   0.439   0.000   0.789
  142        0.350   0.437   0.000   0.787
  143        0.351   0.439   0.000   0.789
  144        0.351   0.440   0.000   0.791
  145        0.352   0.444   0.000   0.796
  146        0.353   0.445   0.000   0.798
  147        0.353   0.445   0.000   0.797
  148        0.353   0.446   0.000   0.798
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.352   0.443   0.000   0.796
  152        0.353   0.447   0.000   0.800
  153        0.353   0.445   0.000   0.798
  154        0.353   0.447   0.000   0.800
  155        0.354   0.447   0.000   0.801
  156        0.354   0.449   0.000   0.803
  157        0.354   0.448   0.000   0.802
  158        0.353   0.447   0.000   0.801
  159        1.548   3.414   0.000   4.962
  160        1.548   3.414   0.000   4.961
  161        1.548   3.415   0.000   4.962
  162        1.548   3.414   0.000   4.962
  163        1.548   3.415   0.000   4.963
  164        1.548   3.415   0.000   4.963
  165        1.548   3.416   0.000   4.964
  166        1.548   3.417   0.000   4.966
  167        1.553   3.427   0.000   4.980
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.980
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.431   0.000   4.984
  174        1.553   3.428   0.000   4.981
  175        1.569   3.444   0.000   5.014
  176        1.570   3.447   0.000   5.017
  177        1.570   3.446   0.000   5.016
  178        1.570   3.447   0.000   5.017
  179        1.569   3.447   0.000   5.016
  180        1.570   3.447   0.000   5.017
  181        1.569   3.449   0.000   5.018
  182        1.571   3.447   0.000   5.018
  183        1.557   3.516   0.000   5.073
  184        1.558   3.522   0.000   5.080
  185        1.557   3.519   0.000   5.076
  186        1.558   3.523   0.000   5.081
  187        1.558   3.522   0.000   5.079
  188        1.558   3.523   0.000   5.081
  189        1.558   3.523   0.000   5.080
  190        1.558   3.523   0.000   5.080
  191        1.562   3.452   0.000   5.014
  192        1.561   3.445   0.000   5.006
  193        1.562   3.451   0.000   5.013
  194        1.562   3.451   0.000   5.013
  195        1.562   3.452   0.000   5.013
  196        1.562   3.449   0.000   5.011
  197        1.562   3.453   0.000   5.015
  198        1.562   3.450   0.000   5.012
  199        1.556   3.517   0.000   5.073
  200        1.556   3.512   0.000   5.068
  201        1.557   3.517   0.000   5.073
  202        1.556   3.517   0.000   5.073
  203        1.557   3.517   0.000   5.074
  204        1.556   3.516   0.000   5.072
  205        1.556   3.517   0.000   5.074
  206        1.557   3.516   0.000   5.073
  207        1.558   3.519   0.000   5.076
  208        1.557   3.516   0.000   5.074
  209        1.558   3.518   0.000   5.075
  210        1.558   3.520   0.000   5.078
  211        1.558   3.520   0.000   5.078
  212        1.558   3.520   0.000   5.078
  213        1.558   3.521   0.000   5.079
  214        1.558   3.519   0.000   5.077
  215        1.569   3.470   0.000   5.039
  216        1.557   3.518   0.000   5.076
  217        1.569   3.470   0.000   5.039
  218        1.557   3.521   0.000   5.078
  219        1.557   3.521   0.000   5.078
  220        1.557   3.522   0.000   5.079
  221        1.557   3.523   0.000   5.080
  222        1.557   3.520   0.000   5.078
  223        1.556   3.517   0.000   5.074
  224        1.556   3.517   0.000   5.073
  225        1.556   3.517   0.000   5.074
  226        1.556   3.517   0.000   5.073
  227        1.556   3.517   0.000   5.073
  228        1.556   3.516   0.000   5.072
  229        1.556   3.515   0.000   5.072
  230        1.556   3.517   0.000   5.073
  231        1.556   3.518   0.000   5.075
  232        1.557   3.518   0.000   5.075
  233        1.557   3.520   0.000   5.077
  234        1.556   3.518   0.000   5.075
  235        1.571   3.484   0.000   5.055
  236        1.556   3.517   0.000   5.073
  237        1.570   3.481   0.000   5.051
  238        1.557   3.518   0.000   5.075
  239        1.570   3.447   0.000   5.017
  240        1.563   3.454   0.000   5.017
  241        1.563   3.454   0.000   5.017
  242        1.570   3.446   0.000   5.017
  243        1.564   3.457   0.000   5.021
  244        1.571   3.448   0.000   5.018
  245        1.570   3.447   0.000   5.017
  246        1.563   3.454   0.000   5.017
  247        1.557   3.524   0.000   5.081
  248        1.557   3.523   0.000   5.080
  249        1.557   3.523   0.000   5.081
  250        1.557   3.523   0.000   5.080
  251        1.558   3.525   0.000   5.083
  252        1.557   3.523   0.000   5.081
  253        1.557   3.523   0.000   5.080
  254        1.557   3.522   0.000   5.080
  255        1.567   3.446   0.000   5.013
  256        1.561   3.451   0.000   5.013
  257        1.561   3.454   0.000   5.015
  258        1.567   3.445   0.000   5.012
  259        1.561   3.454   0.000   5.016
  260        1.567   3.444   0.000   5.011
  261        1.567   3.450   0.000   5.017
  262        1.561   3.453   0.000   5.015
  263        1.556   3.518   0.000   5.075
  264        1.556   3.516   0.000   5.073
  265        1.556   3.519   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.073
  268        1.556   3.517   0.000   5.073
  269        1.557   3.521   0.000   5.078
  270        1.557   3.517   0.000   5.073
  271        1.557   3.526   0.000   5.083
  272        1.557   3.523   0.000   5.080
  273        1.557   3.523   0.000   5.080
  274        1.557   3.524   0.000   5.081
  275        1.557   3.524   0.000   5.081
  276        1.557   3.524   0.000   5.081
  277        1.557   3.524   0.000   5.081
  278        1.557   3.523   0.000   5.080
  279        1.562   3.448   0.000   5.010
  280        1.557   3.454   0.000   5.011
  281        1.557   3.455   0.000   5.013
  282        1.562   3.447   0.000   5.010
  283        1.557   3.456   0.000   5.013
  284        1.562   3.448   0.000   5.010
  285        1.563   3.452   0.000   5.014
  286        1.557   3.455   0.000   5.012
  287        1.568   3.440   0.000   5.008
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.439   0.000   5.008
  291        1.567   3.440   0.000   5.008
  292        1.568   3.440   0.000   5.008
  293        1.567   3.439   0.000   5.006
  294        1.568   3.439   0.000   5.007
  295        1.556   3.513   0.000   5.069
  296        1.557   3.512   0.000   5.069
  297        1.556   3.513   0.000   5.069
  298        1.557   3.513   0.000   5.071
  299        1.557   3.513   0.000   5.069
  300        1.557   3.512   0.000   5.069
  301        1.557   3.514   0.000   5.071
  302        1.557   3.513   0.000   5.070
  303        1.557   3.521   0.000   5.078
  304        1.557   3.522   0.000   5.078
  305        1.556   3.520   0.000   5.077
  306        1.557   3.523   0.000   5.080
  307        1.557   3.525   0.000   5.082
  308        1.557   3.525   0.000   5.082
  309        1.557   3.525   0.000   5.082
  310        1.557   3.522   0.000   5.079
  311        1.557   3.453   0.000   5.010
  312        1.557   3.450   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.556   3.452   0.000   5.009
  317        1.557   3.458   0.000   5.015
  318        1.557   3.453   0.000   5.009
  319        1.568   3.443   0.000   5.011
  320        1.569   3.442   0.000   5.011
  321        1.568   3.445   0.000   5.014
  322        1.568   3.442   0.000   5.010
  323        1.569   3.442   0.000   5.010
  324        1.568   3.442   0.000   5.010
  325        1.569   3.443   0.000   5.012
  326        1.569   3.443   0.000   5.012
  327        1.557   3.513   0.000   5.070
  328        1.557   3.510   0.000   5.067
  329        1.557   3.513   0.000   5.071
  330        1.557   3.511   0.000   5.068
  331        1.557   3.516   0.000   5.073
  332        1.557   3.515   0.000   5.072
  333        1.557   3.513   0.000   5.071
  334        1.557   3.514   0.000   5.071
  335        1.568   3.472   0.000   5.041
  336        1.557   3.522   0.000   5.079
  337        1.570   3.480   0.000   5.050
  338        1.557   3.522   0.000   5.080
  339        1.557   3.522   0.000   5.079
  340        1.557   3.522   0.000   5.080
  341        1.557   3.522   0.000   5.080
  342        1.557   3.523   0.000   5.080
  343        1.552   3.512   0.000   5.063
  344        1.552   3.510   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.064
  347        1.552   3.512   0.000   5.064
  348        1.551   3.510   0.000   5.061
  349        1.552   3.514   0.000   5.065
  350        1.552   3.514   0.000   5.066
  351        1.557   3.510   0.000   5.068
  352        1.556   3.506   0.000   5.062
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.067
  355        1.557   3.510   0.000   5.067
  356        1.557   3.510   0.000   5.067
  357        1.557   3.512   0.000   5.069
  358        1.557   3.510   0.000   5.067
  359        1.557   3.512   0.000   5.068
  360        1.557   3.513   0.000   5.070
  361        1.557   3.514   0.000   5.071
  362        1.557   3.513   0.000   5.070
  363        1.569   3.470   0.000   5.039
  364        1.557   3.513   0.000   5.070
  365        1.570   3.472   0.000   5.042
  366        1.557   3.514   0.000   5.071
  367        2.261   6.288   2.005  10.554
  368        2.262   6.290   2.009  10.561
--------------------------------------------------
tot        475.5161538.440 393.3822407.337
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.002  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.003
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.001  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.003
   19        0.000   0.000   0.000   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.003
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.002   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.006
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.001  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.010  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.010  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.712   3.795
   66        0.014   0.069   3.722   3.805
   67        0.014   0.070   3.715   3.799
   68        0.014   0.070   3.717   3.800
   69        0.014   0.070   3.716   3.799
   70        0.016   0.066   3.647   3.729
   71        0.014   0.070   3.711   3.795
   72        0.016   0.067   3.644   3.727
   73        0.019   0.071   3.718   3.808
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.663   3.747
   76        0.017   0.076   3.815   3.908
   77        0.015   0.071   3.736   3.822
   78        0.017   0.076   3.819   3.912
   79        0.017   0.076   3.815   3.908
   80        0.015   0.071   3.737   3.823
   81        0.016   0.068   3.674   3.758
   82        0.014   0.070   3.731   3.815
   83        0.014   0.071   3.731   3.816
   84        0.014   0.071   3.730   3.814
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.627   3.705
   87        0.012   0.066   3.628   3.706
   88        0.016   0.073   3.721   3.810
   89        0.012   0.067   3.616   3.694
   90        0.016   0.074   3.717   3.806
   91        0.015   0.073   3.710   3.798
   92        0.012   0.066   3.626   3.704
   93        0.015   0.068   3.620   3.704
   94        0.015   0.068   3.613   3.696
   95        0.016   0.067   3.573   3.655
   96        0.015   0.068   3.611   3.694
   97       -0.017  -0.078  -3.820  -3.915
   98       -0.020  -0.072  -3.748  -3.840
   99       -0.017  -0.078  -3.821  -3.917
  100       -0.019  -0.074  -3.740  -3.833
  101       -0.017  -0.078  -3.822  -3.918
  102       -0.017  -0.078  -3.822  -3.917
  103       -0.017  -0.078  -3.820  -3.916
  104       -0.017  -0.078  -3.821  -3.917
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.069  -3.688  -3.772
  107       -0.014  -0.070  -3.723  -3.808
  108       -0.014  -0.070  -3.724  -3.808
  109       -0.015  -0.070  -3.716  -3.802
  110       -0.019  -0.077  -3.811  -3.906
  111       -0.019  -0.077  -3.807  -3.902
  112       -0.015  -0.070  -3.715  -3.800
  113       -0.018  -0.078  -3.807  -3.903
  114       -0.015  -0.071  -3.711  -3.797
  115       -0.015  -0.071  -3.715  -3.801
  116       -0.019  -0.077  -3.816  -3.912
  117       -0.015  -0.067  -3.600  -3.682
  118       -0.015  -0.067  -3.622  -3.704
  119       -0.015  -0.068  -3.625  -3.708
  120       -0.015  -0.067  -3.594  -3.676
  121       -0.015  -0.068  -3.624  -3.707
  122       -0.015  -0.067  -3.600  -3.682
  123       -0.015  -0.068  -3.594  -3.677
  124       -0.015  -0.068  -3.614  -3.697
  125       -0.012  -0.063  -3.548  -3.623
  126       -0.012  -0.063  -3.552  -3.627
  127       -0.012  -0.063  -3.553  -3.628
  128       -0.013  -0.064  -3.528  -3.605
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.001   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.000
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.001
  151        0.001   0.001   0.000   0.001
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000  -0.000
  158       -0.000   0.000   0.000  -0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.001
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.017   0.000   0.017
  176       -0.000   0.015   0.000   0.015
  177        0.000   0.022   0.000   0.022
  178       -0.000   0.008   0.000   0.008
  179       -0.000   0.018   0.000   0.018
  180       -0.000   0.011   0.000   0.011
  181       -0.001   0.011   0.000   0.011
  182       -0.000   0.017   0.000   0.016
  183       -0.006  -0.159   0.000  -0.166
  184       -0.007  -0.169   0.000  -0.176
  185       -0.006  -0.161   0.000  -0.168
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.167   0.000  -0.174
  188       -0.007  -0.168   0.000  -0.175
  189       -0.007  -0.167   0.000  -0.174
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.317
  192       -0.012  -0.304   0.000  -0.316
  193       -0.013  -0.309   0.000  -0.321
  194       -0.012  -0.300   0.000  -0.312
  195       -0.013  -0.309   0.000  -0.321
  196       -0.012  -0.308   0.000  -0.320
  197       -0.012  -0.305   0.000  -0.317
  198       -0.013  -0.311   0.000  -0.324
  199        0.007   0.158   0.000   0.165
  200        0.007   0.161   0.000   0.168
  201        0.007   0.162   0.000   0.169
  202        0.007   0.158   0.000   0.165
  203        0.007   0.161   0.000   0.168
  204        0.006   0.156   0.000   0.163
  205        0.007   0.159   0.000   0.166
  206        0.006   0.161   0.000   0.167
  207        0.007   0.169   0.000   0.175
  208        0.007   0.165   0.000   0.171
  209        0.006   0.166   0.000   0.172
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.176   0.000   0.183
  213        0.007   0.175   0.000   0.183
  214        0.007   0.165   0.000   0.171
  215        0.006   0.102   0.000   0.108
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.095   0.000  -0.101
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.153   0.000  -0.159
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.155   0.000  -0.161
  224        0.006   0.151   0.000   0.157
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.154   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.152   0.000  -0.159
  229       -0.006  -0.160   0.000  -0.166
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.158
  232        0.006   0.159   0.000   0.166
  233        0.006   0.158   0.000   0.165
  234        0.006   0.152   0.000   0.158
  235        0.006   0.086   0.000   0.091
  236        0.006   0.153   0.000   0.159
  237        0.006   0.087   0.000   0.093
  238        0.006   0.159   0.000   0.165
  239       -0.000  -0.004   0.000  -0.004
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242       -0.000  -0.001   0.000  -0.001
  243       -0.013  -0.318   0.000  -0.331
  244       -0.000  -0.003   0.000  -0.003
  245       -0.000  -0.004   0.000  -0.004
  246       -0.013  -0.319   0.000  -0.332
  247        0.007   0.156   0.000   0.162
  248        0.006   0.153   0.000   0.159
  249        0.006   0.149   0.000   0.155
  250        0.007   0.160   0.000   0.167
  251        0.006   0.156   0.000   0.162
  252        0.007   0.161   0.000   0.168
  253        0.007   0.160   0.000   0.167
  254        0.006   0.154   0.000   0.160
  255        0.000   0.006   0.000   0.006
  256        0.013   0.304   0.000   0.317
  257        0.012   0.303   0.000   0.315
  258        0.000   0.004   0.000   0.004
  259        0.012   0.292   0.000   0.304
  260        0.000   0.001   0.000   0.001
  261        0.000   0.001   0.000   0.001
  262        0.012   0.303   0.000   0.315
  263       -0.007  -0.160   0.000  -0.167
  264       -0.006  -0.152   0.000  -0.158
  265       -0.006  -0.148   0.000  -0.155
  266       -0.007  -0.161   0.000  -0.168
  267       -0.006  -0.152   0.000  -0.158
  268       -0.007  -0.164   0.000  -0.171
  269       -0.007  -0.161   0.000  -0.168
  270       -0.006  -0.155   0.000  -0.161
  271        0.007   0.159   0.000   0.166
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.153   0.000  -0.160
  276        0.007   0.158   0.000   0.165
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.154   0.000  -0.161
  279        0.001   0.024   0.000   0.025
  280        0.013   0.306   0.000   0.319
  281        0.013   0.306   0.000   0.318
  282        0.001   0.025   0.000   0.026
  283        0.012   0.295   0.000   0.306
  284        0.001   0.025   0.000   0.026
  285        0.000   0.026   0.000   0.026
  286        0.013   0.302   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.015   0.000   0.015
  289        0.000   0.015   0.000   0.015
  290       -0.001  -0.008   0.000  -0.009
  291       -0.000   0.016   0.000   0.015
  292       -0.001  -0.011   0.000  -0.012
  293       -0.001  -0.039   0.000  -0.040
  294        0.000   0.017   0.000   0.017
  295        0.005   0.141   0.000   0.146
  296        0.006   0.157   0.000   0.163
  297        0.006   0.148   0.000   0.154
  298        0.006   0.159   0.000   0.165
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.158   0.000   0.165
  302        0.006   0.157   0.000   0.163
  303        0.006   0.153   0.000   0.159
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.151   0.000   0.157
  307        0.006   0.144   0.000   0.151
  308        0.006   0.150   0.000   0.156
  309        0.006   0.147   0.000   0.153
  310        0.006   0.146   0.000   0.152
  311       -0.012  -0.296   0.000  -0.308
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.292   0.000  -0.304
  317       -0.012  -0.294   0.000  -0.306
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.005   0.000   0.005
  320        0.001   0.012   0.000   0.013
  321        0.001   0.019   0.000   0.020
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.010   0.000   0.011
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.002   0.000  -0.002
  326        0.001   0.011   0.000   0.011
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.158   0.000  -0.165
  329       -0.007  -0.162   0.000  -0.168
  330       -0.006  -0.148   0.000  -0.154
  331       -0.007  -0.162   0.000  -0.169
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.160   0.000  -0.167
  335       -0.006  -0.082   0.000  -0.088
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.164
  339       -0.007  -0.163   0.000  -0.170
  340       -0.006  -0.157   0.000  -0.164
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.163   0.000  -0.170
  343        0.005   0.138   0.000   0.143
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.156
  346        0.005   0.137   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.138   0.000   0.143
  349        0.005   0.134   0.000   0.140
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.161   0.000  -0.167
  353       -0.007  -0.166   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.169   0.000  -0.176
  356       -0.007  -0.168   0.000  -0.174
  357       -0.007  -0.167   0.000  -0.173
  358       -0.007  -0.170   0.000  -0.176
  359        0.007   0.157   0.000   0.164
  360        0.007   0.159   0.000   0.166
  361        0.007   0.158   0.000   0.164
  362        0.007   0.159   0.000   0.165
  363        0.006   0.093   0.000   0.098
  364        0.007   0.158   0.000   0.165
  365        0.006   0.087   0.000   0.093
  366        0.007   0.159   0.000   0.165
  367        0.002   0.005   0.048   0.055
  368       -0.000   0.000  -0.002  -0.002
--------------------------------------------------
tot         -0.003   0.007  -0.134  -0.130
 
    FORLOC:  cpu time    0.4739: real time    0.4727
    FORNL :  cpu time  764.7917: real time  764.5754
    STRESS:  cpu time  911.2165: real time  910.9611
    FORCOR:  cpu time    1.3068: real time    1.3129
    OFIELD:  cpu time    0.0010: real time    0.0024

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9114.05467  9114.05467  9114.05467
  Ewald  -56426.22066-56524.73008-57130.39078  -769.18571  -352.90846  -739.81313
  Hartree 41568.87868 41528.62973 40987.73717  -441.02569  -330.63031  -505.88122
  E(xc)  -15304.40108-15305.39727-15304.81227    -1.13964    -0.50257    -1.03813
  Local  -27286.73797-27147.51525-26016.14288  1199.15351   690.44805  1242.94031
  n-local -8772.67929 -8777.12632 -8773.15979     0.02743     3.57354     2.55180
  augment 12414.51030 12411.98058 12419.83341     1.10062    -1.12233    -1.94094
  Kinetic 44695.53769 44702.78907 44704.46962    10.07854    -4.63349     2.29211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.94235     2.68514     1.58915    -0.99096     4.22443    -0.88919
  in kB       0.81263     0.74160     0.43890    -0.27369     1.16672    -0.24558
  external pressure =        0.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5801.11
      direct lattice vectors                 reciprocal lattice vectors
    17.978824019 -0.075458056 -0.098486252     0.055623671  0.000237415  0.000307468
    -0.075770305 17.929345772 -0.136857548     0.000236441  0.055778736  0.000426237
    -0.098902822 -0.137115949 17.998288913     0.000306169  0.000425436  0.055565761

  length of vectors
    17.979252114 17.930028191 17.999082930     0.055625028  0.055780866  0.055568233


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.619E+02 0.107E+03   -.157E+03 -.612E+02 -.106E+03   -.214E+01 -.658E+00 -.453E+00
   0.156E+03 0.547E+02 0.975E+02   -.154E+03 -.542E+02 -.955E+02   -.196E+01 -.407E+00 -.202E+01
   0.154E+03 0.598E+02 0.112E+03   -.152E+03 -.593E+02 -.110E+03   -.174E+01 -.521E+00 -.209E+01
   0.159E+03 0.667E+02 0.922E+02   -.157E+03 -.659E+02 -.918E+02   -.224E+01 -.838E+00 -.418E+00
   0.149E+03 0.563E+02 0.130E+03   -.147E+03 -.562E+02 -.128E+03   -.182E+01 -.135E+00 -.245E+01
   0.154E+03 0.681E+02 0.713E+02   -.152E+03 -.672E+02 -.706E+02   -.255E+01 -.879E+00 -.743E+00
   0.157E+03 0.626E+02 0.127E+03   -.155E+03 -.620E+02 -.127E+03   -.234E+01 -.521E+00 -.557E+00
   0.150E+03 0.701E+02 0.713E+02   -.148E+03 -.694E+02 -.691E+02   -.209E+01 -.704E+00 -.228E+01
   -.735E+02 -.637E+02 0.162E+03   0.720E+02 0.620E+02 -.159E+03   0.140E+01 0.164E+01 -.238E+01
   -.700E+02 -.658E+02 0.956E+02   0.684E+02 0.640E+02 -.932E+02   0.154E+01 0.181E+01 -.242E+01
   -.780E+02 -.683E+02 0.157E+03   0.764E+02 0.667E+02 -.155E+03   0.147E+01 0.158E+01 -.224E+01
   -.741E+02 -.866E+02 0.973E+02   0.726E+02 0.847E+02 -.948E+02   0.151E+01 0.184E+01 -.252E+01
   -.993E+02 -.614E+02 0.139E+03   0.980E+02 0.597E+02 -.137E+03   0.144E+01 0.165E+01 -.230E+01
   -.101E+03 -.630E+02 0.123E+03   0.100E+03 0.614E+02 -.121E+03   0.147E+01 0.167E+01 -.239E+01
   -.961E+02 -.711E+02 0.143E+03   0.947E+02 0.694E+02 -.140E+03   0.145E+01 0.170E+01 -.243E+01
   -.973E+02 -.694E+02 0.121E+03   0.959E+02 0.678E+02 -.119E+03   0.150E+01 0.161E+01 -.225E+01
   -.955E+02 0.162E+03 -.112E+03   0.941E+02 -.160E+03 0.111E+03   0.129E+01 -.186E+01 0.130E+01
   -.122E+03 0.126E+03 -.662E+02   0.121E+03 -.124E+03 0.650E+02   0.110E+01 -.228E+01 0.122E+01
   -.913E+02 0.174E+03 -.108E+03   0.900E+02 -.172E+03 0.107E+03   0.126E+01 -.180E+01 0.107E+01
   -.122E+03 0.133E+03 -.681E+02   0.121E+03 -.130E+03 0.667E+02   0.117E+01 -.238E+01 0.134E+01
   -.141E+03 0.127E+03 -.851E+02   0.140E+03 -.125E+03 0.838E+02   0.114E+01 -.228E+01 0.118E+01
   -.135E+03 0.131E+03 -.743E+02   0.134E+03 -.128E+03 0.731E+02   0.116E+01 -.231E+01 0.131E+01
   -.147E+03 0.134E+03 -.867E+02   0.146E+03 -.132E+03 0.854E+02   0.112E+01 -.236E+01 0.127E+01
   -.137E+03 0.129E+03 -.704E+02   0.136E+03 -.127E+03 0.692E+02   0.115E+01 -.233E+01 0.119E+01
   0.168E+03 -.394E+02 -.140E+03   -.166E+03 0.378E+02 0.138E+03   -.202E+01 0.162E+01 0.109E+01
   0.163E+03 -.357E+02 -.127E+03   -.160E+03 0.342E+02 0.126E+03   -.200E+01 0.152E+01 0.119E+01
   0.170E+03 -.452E+02 -.141E+03   -.168E+03 0.436E+02 0.140E+03   -.197E+01 0.156E+01 0.116E+01
   0.167E+03 -.453E+02 -.126E+03   -.165E+03 0.437E+02 0.125E+03   -.204E+01 0.159E+01 0.114E+01
   0.143E+03 -.586E+02 -.166E+03   -.141E+03 0.576E+02 0.165E+03   -.215E+01 0.101E+01 0.984E+00
   0.166E+03 -.380E+02 -.118E+03   -.164E+03 0.364E+02 0.117E+03   -.210E+01 0.158E+01 0.115E+01
   0.139E+03 -.781E+02 -.160E+03   -.137E+03 0.771E+02 0.159E+03   -.216E+01 0.100E+01 0.952E+00
   0.162E+03 -.410E+02 -.123E+03   -.160E+03 0.395E+02 0.122E+03   -.205E+01 0.149E+01 0.120E+01
   0.119E+03 0.855E+02 0.101E+03   -.118E+03 -.841E+02 -.100E+03   -.879E+00 -.141E+01 -.112E+01
   0.654E+02 0.962E+02 0.950E+02   -.641E+02 -.950E+02 -.938E+02   -.134E+01 -.123E+01 -.116E+01
   0.117E+03 0.748E+02 0.106E+03   -.116E+03 -.734E+02 -.105E+03   -.791E+00 -.131E+01 -.976E+00
   0.667E+02 0.915E+02 0.912E+02   -.653E+02 -.902E+02 -.900E+02   -.147E+01 -.135E+01 -.122E+01
   0.304E+02 0.966E+02 0.892E+02   -.289E+02 -.953E+02 -.881E+02   -.151E+01 -.126E+01 -.114E+01
   0.524E+02 0.978E+02 0.932E+02   -.508E+02 -.965E+02 -.919E+02   -.155E+01 -.131E+01 -.125E+01
   0.337E+02 0.862E+02 0.932E+02   -.320E+02 -.847E+02 -.920E+02   -.165E+01 -.141E+01 -.127E+01
   0.510E+02 0.892E+02 0.908E+02   -.495E+02 -.880E+02 -.896E+02   -.143E+01 -.121E+01 -.116E+01
   -.742E+02 -.186E+03 0.115E+03   0.728E+02 0.185E+03 -.114E+03   0.141E+01 0.108E+01 -.116E+01
   -.831E+02 -.189E+03 0.125E+03   0.820E+02 0.187E+03 -.124E+03   0.111E+01 0.167E+01 -.982E+00
   -.642E+02 -.187E+03 0.122E+03   0.630E+02 0.185E+03 -.121E+03   0.119E+01 0.182E+01 -.105E+01
   -.864E+02 -.187E+03 0.119E+03   0.852E+02 0.186E+03 -.118E+03   0.129E+01 0.107E+01 -.109E+01
   -.151E+03 -.165E+03 0.139E+03   0.150E+03 0.164E+03 -.138E+03   0.537E+00 0.171E+01 -.811E+00
   -.964E+02 -.185E+03 0.119E+03   0.951E+02 0.184E+03 -.118E+03   0.129E+01 0.102E+01 -.109E+01
   -.154E+03 -.175E+03 0.137E+03   0.154E+03 0.174E+03 -.136E+03   0.593E+00 0.112E+01 -.891E+00
   -.921E+02 -.192E+03 0.120E+03   0.910E+02 0.190E+03 -.119E+03   0.110E+01 0.178E+01 -.933E+00
   -.975E+02 0.139E+03 -.736E+02   0.959E+02 -.137E+03 0.724E+02   0.166E+01 -.130E+01 0.119E+01
   -.106E+03 0.149E+03 -.861E+02   0.105E+03 -.147E+03 0.851E+02   0.157E+01 -.213E+01 0.910E+00
   -.954E+02 0.142E+03 -.688E+02   0.939E+02 -.140E+03 0.678E+02   0.160E+01 -.215E+01 0.104E+01
   -.102E+03 0.134E+03 -.921E+02   0.101E+03 -.133E+03 0.910E+02   0.159E+01 -.133E+01 0.103E+01
   -.136E+03 0.150E+03 -.527E+02   0.135E+03 -.148E+03 0.517E+02   0.145E+01 -.214E+01 0.105E+01
   -.122E+03 0.140E+03 -.103E+03   0.120E+03 -.138E+03 0.102E+03   0.157E+01 -.125E+01 0.102E+01
   -.137E+03 0.127E+03 -.546E+02   0.136E+03 -.126E+03 0.535E+02   0.152E+01 -.136E+01 0.117E+01
   -.122E+03 0.137E+03 -.103E+03   0.121E+03 -.135E+03 0.102E+03   0.146E+01 -.209E+01 0.865E+00
   0.761E+02 -.132E+03 -.125E+03   -.745E+02 0.131E+03 0.123E+03   -.168E+01 0.110E+01 0.205E+01
   0.586E+02 -.136E+03 -.157E+03   -.572E+02 0.135E+03 0.155E+03   -.138E+01 0.974E+00 0.186E+01
   0.768E+02 -.133E+03 -.118E+03   -.755E+02 0.132E+03 0.116E+03   -.140E+01 0.106E+01 0.192E+01
   0.593E+02 -.135E+03 -.168E+03   -.577E+02 0.133E+03 0.166E+03   -.153E+01 0.114E+01 0.204E+01
   0.297E+02 -.132E+03 -.135E+03   -.280E+02 0.131E+03 0.133E+03   -.164E+01 0.980E+00 0.196E+01
   0.366E+02 -.135E+03 -.157E+03   -.348E+02 0.134E+03 0.155E+03   -.171E+01 0.110E+01 0.193E+01
   0.254E+02 -.142E+03 -.137E+03   -.236E+02 0.141E+03 0.135E+03   -.177E+01 0.117E+01 0.209E+01
   0.346E+02 -.138E+03 -.156E+03   -.330E+02 0.137E+03 0.154E+03   -.154E+01 0.101E+01 0.177E+01
   0.148E+03 -.115E+03 -.583E+01   -.147E+03 0.115E+03 0.476E+01   -.824E+00 -.658E+00 0.113E+01
   0.149E+03 -.115E+03 -.377E+02   -.148E+03 0.116E+03 0.367E+02   -.774E+00 -.616E+00 0.932E+00
   0.147E+03 -.118E+03 -.903E+01   -.146E+03 0.119E+03 0.821E+01   -.705E+00 -.754E+00 0.890E+00
   0.163E+03 -.118E+03 -.342E+02   -.162E+03 0.119E+03 0.331E+02   -.886E+00 -.600E+00 0.114E+01
   0.132E+03 -.112E+03 0.440E+01   -.132E+03 0.113E+03 -.533E+01   -.743E+00 -.746E+00 0.967E+00
   0.606E+02 -.116E+03 -.126E+03   -.585E+02 0.116E+03 0.126E+03   -.231E+01 0.399E-01 -.419E+00
   0.137E+03 -.123E+03 0.895E+01   -.137E+03 0.123E+03 -.101E+02   -.884E+00 -.772E+00 0.118E+01
   0.493E+02 -.128E+03 -.128E+03   -.472E+02 0.128E+03 0.128E+03   -.217E+01 -.336E-01 -.741E+00
   0.110E+03 -.206E+02 0.864E+02   -.111E+03 0.197E+02 -.885E+02   0.146E+01 0.745E+00 0.198E+01
   0.127E+03 -.103E+03 -.226E+02   -.128E+03 0.104E+03 0.226E+02   0.109E+01 -.108E+01 0.284E-02
   0.134E+03 -.342E+02 0.900E+02   -.136E+03 0.340E+02 -.917E+02   0.179E+01 0.143E+00 0.159E+01
   0.106E+03 -.873E+02 -.240E+02   -.107E+03 0.880E+02 0.239E+02   0.765E+00 -.717E+00 0.109E+00
   0.116E+03 -.102E+03 -.384E+01   -.117E+03 0.103E+03 0.377E+01   0.108E+01 -.111E+01 0.471E-02
   0.946E+02 -.921E+02 -.646E+01   -.953E+02 0.928E+02 0.632E+01   0.765E+00 -.709E+00 0.168E+00
   0.933E+02 -.888E+02 -.110E+00   -.940E+02 0.896E+02 -.154E+00   0.742E+00 -.774E+00 0.204E+00
   0.117E+03 -.103E+03 -.122E+02   -.118E+03 0.104E+03 0.121E+02   0.105E+01 -.104E+01 0.500E-01
   0.126E+03 0.706E+02 0.974E+02   -.127E+03 -.697E+02 -.981E+02   0.186E+00 -.911E+00 0.711E+00
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 -----------------------------------------------------------------------------------------------
   0.770E+02 0.328E+02 0.292E+02   -.569E-11 0.313E-11 0.320E-12   -.771E+02 -.328E+02 -.293E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34642      1.40281      1.36022         0.119279     -0.018014      0.022202
      1.28503      1.33218     10.37195         0.044603      0.005842     -0.022865
      1.30186     10.36935      1.29743         0.010464      0.010513     -0.022946
      1.25555     10.30093     10.29602         0.013265     -0.001293     -0.001127
     10.34227      1.36291      1.30232        -0.057508     -0.016496     -0.019515
     10.29848      1.29121     10.32700        -0.138330      0.032047     -0.006966
     10.31182     10.32430      1.23131        -0.064771      0.005352     -0.030319
     10.25542     10.26316     10.25911        -0.035775     -0.004609     -0.008587
      7.64324      7.65020      1.27651        -0.062536     -0.016512     -0.018863
      7.60268      7.59598     10.31538        -0.047204     -0.052994     -0.003543
      7.60746     16.61436      1.20851        -0.108712      0.061114      0.023621
      7.55853     16.53343     10.24215        -0.070212      0.005497     -0.014073
     16.63238      7.61557      1.24305         0.076691     -0.016238     -0.008253
     16.58507      7.54196     10.24843         0.043963      0.027872      0.013518
     16.59750     16.56429      1.17381         0.057504      0.025786      0.015181
     16.55491     16.50043     10.17951         0.109034     -0.020680     -0.008482
      7.67033      1.22119      7.60399        -0.157071      0.033428      0.004783
      7.65008      1.22536     16.61043        -0.106032      0.021786      0.061335
      7.64005     10.19541      7.54145        -0.090712     -0.031841      0.018960
      7.61137     10.18978     16.54160        -0.049853     -0.004327      0.019357
     16.69168      1.25576      7.55413         0.106239     -0.014755     -0.057983
     16.63529      1.18817     16.56194         0.045218      0.004832      0.056147
     16.64503     10.22019      7.48755         0.029276      0.003992      0.005065
     16.59791     10.15143     16.49193         0.052859     -0.009666      0.002278
      1.33513      7.60445      7.68296         0.049659     -0.015070      0.009084
      1.28935      7.53071     16.68902         0.046251     -0.020580      0.028166
      1.29619     16.55747      7.61368         0.063582      0.012791     -0.040607
      1.25698     16.49191     16.62221         0.078366      0.028412      0.074157
     10.36741      7.63817      7.63725        -0.027481      0.005445      0.040569
     10.29271      7.49603     16.64425        -0.020555     -0.022492      0.012618
     10.32999     16.58756      7.57672        -0.042985      0.007888     -0.035710
     10.24764     16.45002     16.57092        -0.033280     -0.000280      0.061824
      5.71751      5.79706      5.76968         0.004950     -0.034492      0.033707
      5.72951      5.71083     14.79438        -0.006287     -0.013049      0.007675
      5.66811     14.75476      5.71061        -0.026718      0.066411     -0.041634
      5.69657     14.66345     14.72596        -0.014574      0.021363      0.020563
     14.77271      5.74781      5.73232         0.045790      0.019351     -0.041060
     14.72430      5.66903     14.74669         0.020358      0.009015      0.014932
     14.74217     14.69442      5.66941         0.032291      0.004510     -0.037310
     14.68164     14.62969     14.67393         0.031053     -0.006016      0.013819
      3.04954      3.11798      5.77162         0.038854     -0.052620     -0.023549
      3.00883      3.05403     14.78403         0.037083      0.001149      0.075832
      3.01143     12.08556      5.70457         0.012722      0.043831     -0.013270
      2.97237     12.02167     14.71488         0.009620      0.002797      0.023212
     12.12953      3.06677      5.71511         0.019589     -0.013813     -0.053633
     12.01009      3.01895     14.73648        -0.020515      0.037886      0.048172
     12.08992     12.02745      5.65141         0.045945      0.023964      0.000941
     11.97137     11.98135     14.66733        -0.013899      0.010517     -0.000965
      3.11283      5.72466      3.02850         0.035733     -0.045088     -0.024567
      3.06542      5.66293     12.05249         0.046692     -0.008578     -0.021434
      3.07635     14.68890      2.96783         0.035649      0.091580     -0.021772
      3.03203     14.61011     11.97338         0.034679      0.010389     -0.009445
     12.13275      5.69810      2.98861         0.003893     -0.071674     -0.029639
     12.07838      5.62784     12.00434        -0.014296      0.053131      0.028129
     12.09354     14.64199      2.91302         0.009222      0.026580     -0.004880
     12.03435     14.58544     11.93909        -0.013673     -0.075164      0.023234
      5.80700      3.05976      3.13111        -0.056413     -0.064013     -0.045489
      5.76213      2.97627     12.17404         0.004212     -0.011909     -0.031510
      5.76936     12.02246      3.07320        -0.014928      0.048124      0.011137
      5.72633     11.95435     12.09168        -0.000233     -0.018318      0.017030
     14.80885      3.01898      3.09244         0.069157     -0.026890     -0.022116
     14.75533      2.95602     12.09730         0.061872      0.074052      0.079915
     14.76880     11.98190      3.01779         0.064731      0.054937      0.029330
     14.71520     11.91371     12.03382         0.030531     -0.019214      0.024001
      2.07649      4.30262     17.94986         0.082449     -0.094098      0.044227
      2.11644      4.37475      8.94653         0.063775     -0.006983     -0.007903
      2.03795     13.26537     17.88008         0.019888      0.025155      0.046169
      2.08519     13.33401      8.88072         0.025089      0.006893     -0.017569
     11.07317      4.26904     17.90027        -0.056777     -0.005227      0.024272
     11.16201      4.31524      8.94345        -0.150929      0.127026      0.025102
     11.03727     13.22145     17.83144        -0.045798     -0.002558      0.038905
     11.12186     13.26977      8.87430        -0.050980     -0.004207     -0.003829
      8.93369      2.12924      4.31482        -0.160010     -0.085016     -0.140889
      8.90861      2.08556     13.37571        -0.143869      0.038524      0.008749
      8.90973     11.07945      4.24260        -0.067005     -0.026488     -0.069976
      8.85738     11.06480     13.30856        -0.060111     -0.021498     -0.018087
     17.93590      2.11865      4.30883         0.117769     -0.073603     -0.077851
     17.87501      2.06306     13.32728         0.061975      0.007216      0.035046
     17.88394     11.09494      4.25140         0.004630      0.010936     -0.057082
     17.84851     11.01753     13.24971         0.014400     -0.023743     -0.001019
      8.97651      6.67135      4.34666        -0.162121     -0.020447      0.072120
      8.85759     15.50970     13.34548        -0.075382     -0.010979      0.039461
     17.87383      6.51737     13.36238         0.062915      0.017404      0.040434
     -0.09087     15.61825      4.38432         0.121165      0.070607     -0.035067
      4.44544      8.90874      6.64891        -0.010761     -0.009423     -0.004411
      4.39104      8.84121     15.64534        -0.039549     -0.002281      0.035674
      4.46652     -0.06424      6.69780        -0.050247      0.027698     -0.116349
      4.36763     17.79011     15.59132        -0.020031      0.083679      0.171780
     13.43912      8.87087      6.58317        -0.016478      0.008404      0.018126
     13.39894      8.79404     15.61313        -0.031920      0.017683      0.027367
     13.41683     17.81644      6.53288         0.016670     -0.092806     -0.115564
     13.42293     -0.16749     15.66426        -0.015222      0.010356      0.123976
      2.04859     17.79416     13.31478         0.032374      0.010057      0.065670
      2.13298      8.90246      4.36860         0.005100     -0.006470     -0.010428
     11.10215     17.82133      4.25202        -0.109836     -0.042720     -0.063642
     11.08878      8.79962     13.33293        -0.056848      0.019087      0.033288
      6.74269      4.47252     -0.05571        -0.126030     -0.078886      0.040754
      6.65239      4.42358      8.99197        -0.036142     -0.050523     -0.047027
      6.70483     13.43290     -0.12330        -0.059955      0.036066      0.081490
      6.61371     13.38134      8.91977        -0.057618      0.011491     -0.032373
     15.72998      4.43582     -0.10282         0.019250      0.009937      0.057766
     15.68026      4.36840      8.88972         0.079731      0.080899     -0.001144
     15.68735     13.38965     -0.17214         0.028679      0.030933      0.021560
     15.64182     13.32201      8.82575         0.021680     -0.036248      0.007891
      8.89657      6.55360     13.41504        -0.032211      0.007601      0.030561
      8.92570     15.61694      4.28375        -0.159014      0.022710      0.028659
     17.92070      6.58433      4.34822         0.046575     -0.014751     -0.029764
     17.83590     15.47132     13.28868         0.062534     -0.006948      0.050095
      4.38924      8.90781      2.13820        -0.037090      0.006415     -0.007237
      4.34816      8.85612     11.13469        -0.005268     -0.011296     -0.019269
      4.36200     17.87906      2.05559        -0.055987      0.105860     -0.014473
      4.29909     17.79011     11.07986        -0.032756      0.026667     -0.025587
     13.39530      8.88480      2.07686        -0.014150     -0.002524     -0.004767
     13.33429      8.80516     11.09037        -0.050303      0.034066      0.005585
     13.34608     17.82946      2.01951        -0.038388     -0.005203     -0.004722
     13.31000     17.77232     11.01356        -0.001905     -0.068739      0.036870
      4.43145      2.18235     -0.03578        -0.032114     -0.087640      0.167501
      4.36288      2.09619      8.96193        -0.006844      0.039091      0.017962
      4.39231     11.14600     -0.10392        -0.034374      0.017926      0.057250
      4.33776     11.07825      8.89060        -0.029572      0.002751      0.049945
     13.42349      2.14500     -0.08332        -0.019128      0.006554      0.064033
     13.38107      2.07582      8.91146        -0.025533      0.046109     -0.056192
     13.38526     11.10362     -0.14649        -0.015612      0.018473      0.028743
     13.33791     11.03520      8.84162        -0.024921     -0.022105      0.039483
      2.15744     -0.02742      4.44717         0.114458      0.005847     -0.139103
      2.07101      8.87931     13.39398         0.010178     -0.007770      0.009466
     11.11047     -0.13224     13.41495        -0.143775      0.012937      0.107176
     11.13085      8.90537      4.32793        -0.084067     -0.005928     -0.019428
      6.67501      8.89918      4.37866        -0.104080      0.009600      0.054420
      6.62667      8.82423     13.39424        -0.057851      0.000743     -0.009468
      6.63417     17.85633      4.30969        -0.123270     -0.011162      0.023562
      6.59104     17.77697     13.32488        -0.044421      0.034584      0.002410
     15.66074      8.85540      4.33033        -0.028757      0.005903      0.022933
     15.61396      8.78268     13.33990        -0.057146      0.047484     -0.024279
     15.62914     17.81255      4.26187        -0.022953     -0.002970      0.004174
     15.57708     17.74405     13.27059        -0.037642      0.060453      0.041428
     -0.01277      4.43330      2.18879        -0.014708     -0.048862     -0.000024
     -0.06627      4.36736     11.19300        -0.009661     -0.056628      0.003182
     -0.05393     13.39530      2.11923         0.003333     -0.043648      0.000310
     -0.10081     13.32464     11.12381        -0.045948     -0.048107     -0.017046
      8.98286      4.39786      2.13170        -0.099152     -0.037586     -0.016270
      8.94042      4.32866     11.15891        -0.102020     -0.057166     -0.015916
      8.94635     13.35155      2.06332        -0.056712     -0.004160      0.024260
      8.89655     13.28755     11.08250        -0.070251     -0.014189     -0.026760
      8.86770      4.33133     15.65894        -0.099352      0.006164     -0.013467
      8.82904     13.29378     15.59071        -0.069550     -0.005195      0.011053
     17.89501      4.36168      6.59784        -0.023656      0.028330     -0.000487
     17.84786      4.29543     15.60897        -0.009346      0.003569      0.018088
     17.85949     13.32402      6.53547        -0.056622      0.018281     -0.000592
     17.81156     13.25261     15.53835        -0.054056      0.032207      0.030636
      4.42050      6.63583      8.90715        -0.013087     -0.033240     -0.017332
      4.37813      6.56189     17.90687        -0.056010     -0.027871      0.005865
      4.38340     15.59135      8.83863         0.000331     -0.002061     -0.110346
      4.34203     15.51584     17.83996        -0.047252      0.034255      0.082971
     13.42981      6.59941      8.85651        -0.053795      0.017240     -0.002812
     13.37241      6.52332     17.86251        -0.050029     -0.017272      0.005469
     13.39390     15.54716      8.79302        -0.044946     -0.015815     -0.028929
     13.33269     15.48213     17.78859        -0.050088     -0.003464     -0.010011
      0.16175      0.17448      0.15362         0.031998      0.002983      0.019895
      0.10395      0.09941      9.14058         0.041926     -0.004445     -0.028337
      0.11582      9.13917      0.07775         0.017860     -0.011623     -0.014666
      0.06719      9.07591      9.08030         0.009482     -0.000873     -0.000089
      9.14852      0.13219      0.09107        -0.057676      0.000112     -0.025271
      9.10897      0.06312      9.09734        -0.085587      0.020251     -0.008556
      9.11932      9.10346      0.03768        -0.061413     -0.013023     -0.044088
      9.07071      9.04254      9.01666        -0.053580     -0.008378      0.008354
      4.42332      4.42226      4.43939        -0.044278     -0.033898     -0.007594
      4.39128      4.35003     13.46348         0.003795     -0.015837     -0.007206
      4.40121     13.38112      4.37892        -0.054092      0.015270     -0.027038
      4.34246     13.31489     13.38661        -0.013531      0.002456      0.012986
     13.44449      4.38712      4.39469         0.015281     -0.043101     -0.011042
     13.37404      4.31540     13.40514        -0.003772      0.025292      0.031793
     13.38990     13.33818      4.32749         0.019318      0.015617     -0.002183
     13.34737     13.27115     13.33632         0.002530     -0.015273      0.014982
      3.19182      3.19192      8.03125         0.057229     -0.082826     -0.001380
      3.16147      3.13146     17.04441         0.084655     -0.112753      0.067429
      3.17246     12.16933      7.96420        -0.007723     -0.006756      0.003528
      3.12337     12.09163     16.96837         0.003908     -0.021772      0.001693
     12.21761      3.16383      7.97771        -0.106379      0.083890     -0.099007
     12.15506      3.09268     16.98882        -0.021933     -0.024667      0.018024
     12.17127     12.11414      7.89894        -0.053209      0.016077      0.001541
     12.12233     12.04568     16.92804        -0.095335      0.057910     -0.023922
      5.60173      5.65104      8.01602         0.005168     -0.101216      0.040840
      5.56376      5.57941     17.03813         0.033472     -0.068937     -0.010232
      5.56720     14.60808      7.95126        -0.017330     -0.037548      0.023086
      5.52759     14.53579     16.96825         0.008030     -0.001596     -0.020333
     14.60129      5.61232      7.97705         0.043802      0.007458     -0.050834
     14.55193      5.54265     16.98757         0.064277     -0.065656     -0.039150
     14.56099     14.55848      7.90927         0.049401     -0.067932     -0.058460
     14.51156     14.49537     16.91717         0.030103     -0.017897     -0.031752
      5.66699      3.25388      0.92793        -0.053490     -0.046727     -0.034538
      5.59249      3.16835      9.94605        -0.014782      0.046978     -0.009169
      5.63092     12.21435      0.86346         0.009070      0.042581     -0.005416
      5.55808     12.14481      9.88522        -0.043499      0.040584      0.030706
     14.65491      3.21804      0.88374         0.017752      0.005392      0.003051
     14.60342      3.15235      9.88299         0.082093      0.107005      0.043333
     14.61279     12.17445      0.82053         0.046533      0.080745     -0.007231
     14.56290     12.10398      9.81327         0.031695      0.008520      0.009634
      3.26724      5.73567      0.79189         0.021321      0.009086     -0.023317
      3.20624      5.67458      9.78667         0.041894      0.022919     -0.036061
      3.22820     14.69221      0.72131         0.056614      0.107130     -0.015061
      3.18009     14.62862      9.72327        -0.031127      0.031499      0.002912
     12.25883      5.70215      0.74247        -0.030096     -0.015815     -0.029855
     12.22855      5.64307      9.75637        -0.026491      0.036045     -0.011538
     12.22376     14.65517      0.67563        -0.016475      0.049898     -0.011225
     12.18893     14.58903      9.68242        -0.013217     -0.050356     -0.022180
      8.02835      3.31344      3.16493         0.026354     -0.015303      0.000671
      7.99879      3.21587     12.17493        -0.011886      0.024772     -0.042552
      8.00533     12.25718      3.10191         0.011163      0.018868     -0.034610
      7.95040     12.18553     12.09592        -0.003634     -0.014869     -0.002277
     17.03012      3.24769      3.11054         0.078770     -0.036666     -0.025711
     16.97276      3.18563     12.11716         0.070755      0.012843      0.005836
     16.98073     12.21702      3.03971         0.079093     -0.015568      0.015082
     16.94050     12.14127     12.04615         0.059911     -0.021955     -0.006082
      7.98409      5.58986      5.60130         0.176655     -0.210313      0.130650
      7.97086      5.49023     14.66091         0.008164     -0.027329      0.050465
      7.93617     14.53852      5.54356         0.186017     -0.188328      0.106645
      7.92923     14.44347     14.58968        -0.005061     -0.014640      0.056996
     17.00169      5.51903      5.59853         0.053258     -0.004234     -0.006014
     16.95138      5.44724     14.61026         0.032407      0.014222      0.026328
     16.96412     14.47503      5.53349         0.054747      0.005698      0.005808
     16.91533     14.40819     14.54024         0.055617      0.001207      0.020031
      0.88804      5.58992      3.19486         0.064441     -0.007562      0.019692
      0.82801      5.52188     12.20307         0.075365      0.018268      0.040745
      0.84474     14.54846      3.12774         0.053537      0.045885      0.028414
      0.80032     14.48032     12.12897         0.072791      0.011840      0.032869
      9.89088      5.54436      3.14790         0.022796     -0.017812      0.022153
      9.84636      5.48142     12.16175         0.015859      0.016392      0.035872
      9.85724     14.49534      3.08461         0.017156      0.014754      0.020781
      9.79548     14.44139     12.08469         0.010357     -0.019449      0.041204
      0.81815      3.25206      5.72297         0.064968     -0.042458     -0.000884
      0.76698      3.18155     14.73782         0.039307     -0.015794      0.052840
      0.77439     12.21265      5.66029         0.038229     -0.005014      0.032892
      0.73656     12.14592     14.66498         0.045408     -0.033299      0.014206
      9.86317      3.20829      5.63777         0.266956     -0.212641     -0.209819
      9.77214      3.14363     14.68865        -0.020915      0.004017      0.058908
      9.82616     12.15426      5.57659         0.173966     -0.117948     -0.096470
      9.72870     12.10792     14.61961        -0.012443     -0.019793      0.024868
      3.24118      7.97016      3.23496         0.031353     -0.011516     -0.025115
      3.18222      7.86526     12.24793         0.011269     -0.022287     -0.002043
      3.19997     16.88668      3.17144         0.059520      0.108509     -0.057901
      3.14821     16.85619     12.17838         0.049154      0.013245     -0.030254
     12.23324      7.88891      3.18983        -0.019456     -0.079933      0.027834
     12.18485      7.87194     12.18672         0.009157      0.012799     -0.015136
     12.20174     16.88314      3.11541         0.017044      0.015718     -0.018846
     12.14004     16.78459     12.12633        -0.057653     -0.103592      0.056616
      5.70110      8.01424      5.56531         0.031951      0.043595     -0.032178
      5.65218      7.94652     14.58050         0.032928      0.000130      0.005971
      5.66273     16.97089      5.49726        -0.007048      0.112120     -0.062933
      5.61386     16.89551     14.50775         0.004808      0.000608      0.043962
     14.68317      7.97552      5.51316         0.077923     -0.007291     -0.011803
     14.63571      7.90159     14.52470         0.064439     -0.030708     -0.038792
     14.65428     16.92157      5.44390         0.060846      0.006716     -0.052249
     14.60262     16.86630     14.45910         0.072931     -0.005777      0.033212
      3.23602      0.86610      5.66633        -0.019299      0.000768     -0.053234
      3.18577      0.83850     14.69092         0.014544      0.031028      0.060826
      3.19569      9.87934      5.60469         0.000470      0.029535      0.015038
      3.15079      9.76887     14.61627         0.007402      0.006793      0.027407
     12.23113      0.86204      5.63723        -0.049236      0.027143     -0.023455
     12.18254      0.76304     14.63592         0.016345      0.036286      0.110705
     12.19240      9.79710      5.55582         0.037942      0.001688      0.082669
     12.14593      9.77241     14.57430        -0.023955      0.022331     -0.002417
      5.73135      0.81939      3.26305        -0.120362     -0.044336     -0.089342
      5.68053      0.72668     12.27017         0.003236     -0.014940      0.008148
      5.69509      9.78036      3.19049        -0.010689      0.006808      0.013665
      5.64720      9.71459     12.20440         0.012323     -0.033236      0.029565
     14.71915      0.77133      3.21404         0.034112     -0.013174      0.002592
     14.67148      0.71254     12.22186         0.134976      0.034011      0.143993
     14.67600      9.75064      3.15462         0.040937      0.029083      0.036063
     14.63249      9.66873     12.14502         0.053283     -0.029955      0.056008
      7.66668      7.72769      3.50327         0.076900     -0.071278     -0.049340
      7.61733      7.63081     12.53605        -0.016090     -0.034473      0.008276
      7.61750     16.66531      3.44221        -0.001853     -0.027108     -0.065616
      7.57826     16.58712     12.45989        -0.019509     -0.037102      0.014828
     16.63823      7.65888      3.47079         0.063436     -0.058399     -0.000362
     16.59726      7.59336     12.47324         0.029330     -0.023991      0.014336
     16.61348     16.62106      3.39870         0.057073     -0.007643     -0.025476
     16.55808     16.54921     12.40977         0.072099     -0.067324      0.017815
      1.16848      1.17893      3.40730         0.102397     -0.042748      0.006336
      1.10435      1.09674     12.37850         0.034209     -0.029595     -0.033424
      1.11398     10.13437      3.29887         0.006583     -0.033498     -0.031902
      1.07853     10.07807     12.34581         0.039817     -0.000405      0.000911
     10.15052      1.09149      3.28861        -0.104040     -0.087349     -0.036319
     10.11553      1.06914     12.36789        -0.069375      0.044962      0.010182
     10.14031     10.08397      3.26468        -0.080108      0.021695      0.010033
     10.06786     10.02819     12.25492        -0.040846     -0.023955     -0.014209
      1.11981      7.73761      5.38312         0.037686      0.009401      0.022868
      1.06618      7.67863     14.39669         0.007633      0.027485      0.008006
      1.08049     16.70362      5.31794         0.062466      0.072250     -0.038003
      1.03528     16.62390     14.32576         0.050906      0.018615      0.029259
     10.12644      7.72412      5.34935        -0.137849     -0.080663      0.028491
     10.07678      7.63382     14.34867        -0.011480     -0.010798      0.006496
     10.07798     16.65590      5.28411        -0.022064      0.008385     -0.029614
     10.02713     16.59831     14.27856        -0.067482     -0.027013      0.061968
      7.70635      1.09243      5.33719         0.039131      0.060798      0.019811
      7.65269      1.03942     14.33352        -0.051242      0.029110      0.039422
      7.67443     10.06847      5.26743         0.008169      0.033714      0.038317
      7.61816     10.00794     14.26913        -0.001099      0.037565      0.028349
     16.68762      1.07195      5.27615         0.044872      0.010839     -0.016255
     16.64011      1.00206     14.28729         0.035860      0.012251      0.051963
     16.64367     10.03831      5.21246         0.051557      0.042284      0.036508
     16.59585      9.97207     14.21520         0.028272      0.035530      0.007710
      3.56441      7.60121      7.68495         0.043823     -0.041637     -0.035064
      3.51826      7.53015     16.69503         0.022124     -0.004608     -0.031789
      3.52760     16.54890      7.60958         0.028695     -0.017836     -0.043815
      3.48328     16.48473     16.62853         0.037193      0.026696      0.010131
     12.56988      7.56608      7.63843         0.031899     -0.027327      0.013743
     12.51375      7.49171     16.65265         0.000112     -0.005189     -0.064152
     12.53242     16.50952      7.57363         0.040858     -0.057787     -0.059101
     12.47304     16.45116     16.57624         0.012195     -0.006170      0.002595
      3.34472      1.16381      1.18572         0.121821     -0.076562      0.017471
      3.29010      1.06787     10.18553         0.029013     -0.013473     -0.080967
      3.31101     10.12552      1.11472        -0.000436     -0.032686     -0.021377
      3.25382     10.06180     10.11461        -0.003261     -0.049129     -0.022615
     12.34677      1.12006      1.13050        -0.025662     -0.042318     -0.021559
     12.29020      1.05188     10.12881        -0.146868      0.002103     -0.059534
     12.29546     10.09021      1.07085        -0.005627     -0.023404     -0.048788
     12.25245     10.01701     10.05466        -0.031675     -0.051919     -0.035705
      5.39792      1.10149      7.79118        -0.057933      0.080487      0.005599
      5.36378      1.04161     16.81327        -0.060587      0.036891      0.072033
      5.37682     10.08240      7.73419        -0.034483      0.015693      0.001168
      5.32230     10.01315     16.73291        -0.001410      0.016176     -0.030286
     14.40472      1.07279      7.75411         0.088580     -0.029086     -0.122380
     14.34715      1.00874     16.75086         0.029608      0.025697     -0.002970
     14.35660     10.04611      7.66750         0.041812      0.065307     -0.018214
     14.31935      9.97032     16.70356         0.033783     -0.048577     -0.074657
      5.36960      7.69874      1.07004         0.001648     -0.022517      0.003485
      5.32765      7.63914     10.05619         0.025391     -0.019328     -0.019561
      5.33966     16.66125      0.99246        -0.082804      0.090859      0.048790
      5.28363     16.58174     10.00032         0.004207      0.024993      0.005722
     14.36446      7.66550      1.01581         0.089634     -0.054519     -0.036717
     14.31453      7.60437     10.01467         0.060351      0.012527     -0.017353
     14.32324     16.61765      0.95115         0.040523      0.007173      0.017189
     14.28469     16.55561      9.94143         0.131215     -0.097220     -0.075955
      7.72292      3.47639      7.66433         0.089693      0.092917     -0.062450
      7.68381      3.44613     16.64892        -0.010386      0.019050     -0.021149
      7.67846     12.43962      7.59867         0.060826     -0.021097     -0.021893
      7.64501     12.40909     16.58178         0.017369      0.033868     -0.042564
     16.71404      3.47756      7.59057         0.079669      0.012791     -0.092633
     16.66502      3.41123     16.60022         0.059494     -0.003082     -0.038182
     16.67355     12.43947      7.52365         0.050235      0.013583     -0.059800
     16.62852     12.36910     16.52953         0.065091      0.023091     -0.053465
      1.13394      3.44411      1.22665         0.071639     -0.040470     -0.018664
      1.07240      3.37874     10.21899         0.071438     -0.001290     -0.039051
      1.09040     12.40994      1.15061         0.040878      0.016656     -0.032950
      1.04277     12.33821     10.15558         0.044912     -0.006592     -0.026968
     10.12471      3.40913      1.16783        -0.033342     -0.028411     -0.015258
     10.07697      3.33284     10.18148        -0.036036      0.036205     -0.032433
     10.09217     12.36072      1.11088        -0.011346      0.017755     -0.041287
     10.02505     12.29626     10.09746         0.013088     -0.011030     -0.046892
      7.87752      5.38653      1.14368         0.014494     -0.025003      0.018265
      7.85349      5.31937     10.14503        -0.049879     -0.047961     -0.011099
      7.84092     14.34227      1.08244         0.003808      0.024138      0.023594
      7.80906     14.27328     10.06722         0.004994     -0.022010      0.009919
     16.86058      5.34456      1.10287         0.035847     -0.012364     -0.000596
     16.80866      5.27352     10.09780         0.043171      0.042904      0.015300
     16.81878     14.29872      1.02768         0.048429      0.055606      0.019274
     16.77078     14.22958     10.02914         0.066835     -0.006231      0.031146
      1.06391      5.34368      7.70333         0.075666     -0.023320     -0.018185
      1.02267      5.26905     16.71435         0.039627     -0.018594     -0.005780
      1.03065     14.29904      7.64091         0.049374      0.000640     -0.018483
      0.98507     14.23065     16.64286         0.037260      0.022326     -0.012328
     10.09954      5.34720      7.68379        -0.014588     -0.027724     -0.024578
     10.01769      5.23461     16.66343         0.011655      0.000869      0.001999
     10.04793     14.29813      7.62055         0.046975      0.010474      0.021239
      9.98227     14.18784     16.60054        -0.027383      0.021184     -0.028093
      8.94187      4.39492      6.63451        -0.799651      0.519425      0.216479
      8.89212     13.34826      6.58058        -0.556727      0.479224     -0.112138
 -----------------------------------------------------------------------------------
    total drift:                               -0.119014     -0.014300     -0.048892


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.18015531 eV

  energy  without entropy=    -2620.09069353  energy(sigma->0) =    -2620.13542442
 
 d Force = 0.3006090E-01[-0.788E-01, 0.139E+00]  d Energy = 0.3312582E-01-0.306E-02
 d Force =-0.6940973E+00[-0.268E+01, 0.129E+01]  d Ewald  = 0.8263937E+02-0.833E+02


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


    POTLOK:  cpu time    0.9159: real time    0.9613


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


 Steepest descent step on ions:
 trial-energy change:   -0.033126  1 .order   -0.031494   -0.150665    0.087677
  (g-gl).g = 0.151E+00      g.g   = 0.151E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.139E+00   g(Stress)= 0.117E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.64158  (harmonic =   0.63214) maximal distance =0.01607401
 next E    = -2620.195793   (d E  =  -0.04876)


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


    WAVPRE:  cpu time    0.3839: real time    0.4302
    FEWALD:  cpu time    0.0230: real time    0.0244
    GENKIN:  cpu time    0.1010: real time    0.1004
    ORTHCH:  cpu time  123.8822: real time  126.6781
    CHARGE:  cpu time   12.8870: real time   12.9031
     LOOP+:  cpu time19119.4104: real time19610.3798


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


    POTLOK:  cpu time    0.8879: real time    0.8946
    SETDIJ:  cpu time    0.0750: real time    0.0783
    TRIAL :  cpu time  426.4172: real time  432.1602
    CORREC:  cpu time   85.5090: real time   90.8923
    CHARGE:  cpu time   12.6121: real time   12.6324
    --------------------------------------------
      LOOP:  cpu time  525.9150: real time  537.0773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8225979E+00  (-0.2525401E+00)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      857.9048025 magnetization      -0.0966876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124059.48390248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12406.90399425
  PAW double counting   =    310293.08267807  -316683.26956205
  entropy T*S    EENTRO =        -0.08792415
  eigenvalues    EBANDS =    -40418.78575953
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.35747813 eV

  energy without entropy =    -2619.26955398  energy(sigma->0) =    -2619.31351606


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




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


    POTLOK:  cpu time    0.8819: real time    0.8874
    SETDIJ:  cpu time    0.0700: real time    0.0715
    TRIAL :  cpu time  421.0080: real time  432.1988
    CORREC:  cpu time   81.3246: real time   91.1559
    CHARGE:  cpu time   12.6441: real time   12.6666
    --------------------------------------------
      LOOP:  cpu time  515.9426: real time  537.0232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2711169E+00  (-0.2473925E+00)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0865945 magnetization      -0.0969972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124083.58887821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12407.96968017
  PAW double counting   =    310323.91220874  -316717.29308374
  entropy T*S    EENTRO =        -0.08690671
  eigenvalues    EBANDS =    -40392.82513318
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.62859499 eV

  energy without entropy =    -2619.54168828  energy(sigma->0) =    -2619.58514163


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




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


    POTLOK:  cpu time    0.8809: real time    0.8870
    SETDIJ:  cpu time    0.0720: real time    0.0717
    TRIAL :  cpu time  423.0547: real time  432.0613
    CORREC:  cpu time   89.7364: real time   90.8564
    CHARGE:  cpu time   12.6951: real time   12.7157
    --------------------------------------------
      LOOP:  cpu time  526.4670: real time  536.6322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2474432E+00  (-0.7833990E-01)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.1248201 magnetization      -0.0981474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124108.38662694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.25965276
  PAW double counting   =    310359.45950681  -316756.49088394
  entropy T*S    EENTRO =        -0.08886323
  eigenvalues    EBANDS =    -40365.91531555
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.87603819 eV

  energy without entropy =    -2619.78717496  energy(sigma->0) =    -2619.83160658


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




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


    POTLOK:  cpu time    0.8789: real time    0.8862
    SETDIJ:  cpu time    0.0700: real time    0.0716
    TRIAL :  cpu time  421.7889: real time  431.8253
    CORREC:  cpu time   81.2696: real time   91.0642
    CHARGE:  cpu time   12.6471: real time   12.6658
    --------------------------------------------
      LOOP:  cpu time  516.6645: real time  536.5556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7751842E-01  (-0.8524080E-01)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.1165941 magnetization      -0.0987257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124113.42105202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.58019607
  PAW double counting   =    310361.68767583  -316759.28427303
  entropy T*S    EENTRO =        -0.09024015
  eigenvalues    EBANDS =    -40360.71177562
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.95355661 eV

  energy without entropy =    -2619.86331646  energy(sigma->0) =    -2619.90843654


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




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


    POTLOK:  cpu time    0.8789: real time    0.8848
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  422.0018: real time  431.9914
    CORREC:  cpu time   85.3460: real time   90.7962
    CHARGE:  cpu time   12.7521: real time   12.7686
    --------------------------------------------
      LOOP:  cpu time  521.0648: real time  536.5562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8692606E-01  (-0.7360744E-01)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0820584 magnetization      -0.0989502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124110.89353169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.61728088
  PAW double counting   =    310345.16118532  -316742.15805192
  entropy T*S    EENTRO =        -0.09011388
  eigenvalues    EBANDS =    -40363.96166050
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.04048268 eV

  energy without entropy =    -2619.95036879  energy(sigma->0) =    -2619.99542573


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




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


    POTLOK:  cpu time    0.8779: real time    0.8849
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  426.0352: real time  431.9523
    CORREC:  cpu time   85.6300: real time   91.0624
    CHARGE:  cpu time   12.6571: real time   12.7085
    --------------------------------------------
      LOOP:  cpu time  525.3021: real time  536.7213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7453941E-01  (-0.2071956E-01)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0646063 magnetization      -0.0980801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124104.47949014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.44382557
  PAW double counting   =    310321.15282834  -316717.09674948
  entropy T*S    EENTRO =        -0.08852533
  eigenvalues    EBANDS =    -40371.32985789
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.11502208 eV

  energy without entropy =    -2620.02649675  energy(sigma->0) =    -2620.07075942


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




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


    POTLOK:  cpu time    0.8859: real time    0.8926
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  423.6236: real time  432.1299
    CORREC:  cpu time   85.6680: real time   91.1021
    CHARGE:  cpu time   12.6231: real time   12.6771
    --------------------------------------------
      LOOP:  cpu time  522.8865: real time  536.9174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2088364E-01  (-0.2695157E-01)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0374704 magnetization      -0.0971915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124101.38697478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.27450495
  PAW double counting   =    310313.25451021  -316709.01089176
  entropy T*S    EENTRO =        -0.08892155
  eigenvalues    EBANDS =    -40374.46306441
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13590573 eV

  energy without entropy =    -2620.04698418  energy(sigma->0) =    -2620.09144495


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




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


    POTLOK:  cpu time    0.8829: real time    0.8876
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  425.1864: real time  431.9730
    CORREC:  cpu time   85.5410: real time   90.9458
    CHARGE:  cpu time   12.6641: real time   12.6884
    --------------------------------------------
      LOOP:  cpu time  524.3493: real time  536.6105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2740483E-01  (-0.1233695E-01)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0287604 magnetization      -0.0965282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124097.18301522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.96792721
  PAW double counting   =    310303.70109889  -316699.39243593
  entropy T*S    EENTRO =        -0.08973829
  eigenvalues    EBANDS =    -40378.45249934
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.16331056 eV

  energy without entropy =    -2620.07357226  energy(sigma->0) =    -2620.11844141


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




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


    POTLOK:  cpu time    0.8809: real time    0.8863
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  427.2530: real time  432.0461
    CORREC:  cpu time   85.4130: real time   90.9848
    CHARGE:  cpu time   12.7591: real time   12.7748
    --------------------------------------------
      LOOP:  cpu time  526.3790: real time  536.8096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1168353E-01  (-0.5762483E-02)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0291320 magnetization      -0.0962776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124095.73444045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.85499194
  PAW double counting   =    310301.43966112  -316697.19393586
  entropy T*S    EENTRO =        -0.08997619
  eigenvalues    EBANDS =    -40379.73606792
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17499408 eV

  energy without entropy =    -2620.08501789  energy(sigma->0) =    -2620.13000599


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




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


    POTLOK:  cpu time    0.8789: real time    0.8849
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  420.2731: real time  431.9436
    CORREC:  cpu time   81.2047: real time   90.9655
    CHARGE:  cpu time   12.6621: real time   12.6764
    --------------------------------------------
      LOOP:  cpu time  515.0907: real time  536.5896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5750900E-02  (-0.6756800E-02)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0365423 magnetization      -0.0953118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124096.36306036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.85595249
  PAW double counting   =    310302.47503013  -316698.29648882
  entropy T*S    EENTRO =        -0.09001874
  eigenvalues    EBANDS =    -40379.04673761
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18074498 eV

  energy without entropy =    -2620.09072624  energy(sigma->0) =    -2620.13573561


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




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


    POTLOK:  cpu time    0.8889: real time    0.8978
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  424.3665: real time  432.3366
    CORREC:  cpu time   85.7470: real time   91.0959
    CHARGE:  cpu time   12.6621: real time   12.6745
    --------------------------------------------
      LOOP:  cpu time  523.7394: real time  537.1202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6917807E-02  (-0.3824874E-02)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0410945 magnetization      -0.0948569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124098.45231362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.95700673
  PAW double counting   =    310306.75922731  -316702.64616631
  entropy T*S    EENTRO =        -0.08984355
  eigenvalues    EBANDS =    -40376.99993354
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18766279 eV

  energy without entropy =    -2620.09781924  energy(sigma->0) =    -2620.14274102


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




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


    POTLOK:  cpu time    0.8819: real time    0.8875
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  427.0551: real time  432.3893
    CORREC:  cpu time   85.7750: real time   91.1841
    CHARGE:  cpu time   12.6031: real time   12.6201
    --------------------------------------------
      LOOP:  cpu time  526.3890: real time  537.1964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3719420E-02  (-0.1761670E-02)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0422138 magnetization      -0.0946163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124099.95757187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.03139118
  PAW double counting   =    310309.58201235  -316705.46790803
  entropy T*S    EENTRO =        -0.08975347
  eigenvalues    EBANDS =    -40375.57399767
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19138221 eV

  energy without entropy =    -2620.10162874  energy(sigma->0) =    -2620.14650548


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




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


    POTLOK:  cpu time    0.8799: real time    0.8862
    SETDIJ:  cpu time    0.0710: real time    0.0717
    TRIAL :  cpu time  420.8970: real time  431.9631
    CORREC:  cpu time   85.6040: real time   91.1593
    CHARGE:  cpu time   12.6621: real time   12.7145
    --------------------------------------------
      LOOP:  cpu time  520.1169: real time  536.8381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1699985E-02  (-0.1573309E-02)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0410747 magnetization      -0.0946853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124100.31551154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.06267805
  PAW double counting   =    310310.68775122  -316706.52993894
  entropy T*S    EENTRO =        -0.09002577
  eigenvalues    EBANDS =    -40375.29284289
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19308220 eV

  energy without entropy =    -2620.10305643  energy(sigma->0) =    -2620.14806931


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




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


    POTLOK:  cpu time    0.8859: real time    0.8905
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  422.3148: real time  432.2910
    CORREC:  cpu time   85.7070: real time   91.1584
    CHARGE:  cpu time   12.6741: real time   12.6927
    --------------------------------------------
      LOOP:  cpu time  521.6547: real time  537.1472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1580078E-02  (-0.2158059E-02)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0382366 magnetization      -0.0947808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124100.30597351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.07612044
  PAW double counting   =    310311.38549284  -316707.14024824
  entropy T*S    EENTRO =        -0.08987677
  eigenvalues    EBANDS =    -40375.40456342
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19466227 eV

  energy without entropy =    -2620.10478550  energy(sigma->0) =    -2620.14972389


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8862
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  425.9922: real time  432.3097
    CORREC:  cpu time   89.9013: real time   91.0518
    CHARGE:  cpu time   12.7151: real time   12.7662
    --------------------------------------------
      LOOP:  cpu time  529.5635: real time  537.1284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2170314E-02  (-0.9030172E-03)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0366719 magnetization      -0.0949164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124100.04493498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.08228952
  PAW double counting   =    310312.33754229  -316707.95736348
  entropy T*S    EENTRO =        -0.08975036
  eigenvalues    EBANDS =    -40375.80902455
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19683259 eV

  energy without entropy =    -2620.10708223  energy(sigma->0) =    -2620.15195741


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8865
    SETDIJ:  cpu time    0.0710: real time    0.0717
    TRIAL :  cpu time  424.9424: real time  432.3510
    CORREC:  cpu time   89.6524: real time   90.8134
    CHARGE:  cpu time   12.7191: real time   12.7518
    --------------------------------------------
      LOOP:  cpu time  528.2717: real time  536.9209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9137018E-03  (-0.3784572E-03)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0360742 magnetization      -0.0949823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124099.93667639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.07454818
  PAW double counting   =    310313.11886344  -316708.71001935
  entropy T*S    EENTRO =        -0.08981481
  eigenvalues    EBANDS =    -40375.93924719
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19774629 eV

  energy without entropy =    -2620.10793148  energy(sigma->0) =    -2620.15283888


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8847
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  426.2892: real time  432.1173
    CORREC:  cpu time   85.4520: real time   90.8763
    CHARGE:  cpu time   12.7041: real time   12.7194
    --------------------------------------------
      LOOP:  cpu time  525.3961: real time  536.7152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3694657E-03  (-0.4403456E-03)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0351205 magnetization      -0.0952575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124099.83666610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.06615712
  PAW double counting   =    310313.67701172  -316709.28399499
  entropy T*S    EENTRO =        -0.08999793
  eigenvalues    EBANDS =    -40376.01534409
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19811576 eV

  energy without entropy =    -2620.10811783  energy(sigma->0) =    -2620.15311679


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8861
    SETDIJ:  cpu time    0.0720: real time    0.0717
    TRIAL :  cpu time  422.9227: real time  432.9255
    CORREC:  cpu time   82.7014: real time   92.4950
    CHARGE:  cpu time   12.6661: real time   12.6888
    --------------------------------------------
      LOOP:  cpu time  519.2441: real time  539.0995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4510192E-03  (-0.3830637E-03)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0341085 magnetization      -0.0955143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124099.80230472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.04937149
  PAW double counting   =    310314.60049498  -316710.25498174
  entropy T*S    EENTRO =        -0.08994123
  eigenvalues    EBANDS =    -40375.98568424
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19856677 eV

  energy without entropy =    -2620.10862554  energy(sigma->0) =    -2620.15359616


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time    0.9389: real time    0.9480
    SETDIJ:  cpu time    0.0790: real time    0.0795
    TRIAL :  cpu time  426.3132: real time  436.3303
    CORREC:  cpu time   85.5760: real time   90.9330
    CHARGE:  cpu time   12.7131: real time   12.7337
    --------------------------------------------
      LOOP:  cpu time  525.6361: real time  541.0677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3895113E-03  (-0.1699416E-03)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0334736 magnetization      -0.0956976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124099.73054922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.03338356
  PAW double counting   =    310315.34527097  -316711.04359698
  entropy T*S    EENTRO =        -0.08991412
  eigenvalues    EBANDS =    -40375.99805878
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19895629 eV

  energy without entropy =    -2620.10904217  energy(sigma->0) =    -2620.15399923


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8845
    SETDIJ:  cpu time    0.0720: real time    0.0717
    TRIAL :  cpu time  424.0205: real time  432.0282
    CORREC:  cpu time   85.5200: real time   90.9121
    CHARGE:  cpu time   12.6101: real time   12.6675
    --------------------------------------------
      LOOP:  cpu time  523.1115: real time  536.6066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679330E-03  (-0.8303165E-04)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0331074 magnetization      -0.0957916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124099.67152092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.02864325
  PAW double counting   =    310315.40819759  -316711.11032029
  entropy T*S    EENTRO =        -0.08984284
  eigenvalues    EBANDS =    -40376.04874513
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19912422 eV

  energy without entropy =    -2620.10928138  energy(sigma->0) =    -2620.15420280


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time    0.8869: real time    0.8927
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  425.7443: real time  432.1075
    CORREC:  cpu time   85.4700: real time   90.9608
    EDDIAG:  cpu time   62.4675: real time   65.3063
    CHARGE:  cpu time   12.9150: real time   12.9757
    --------------------------------------------
      LOOP:  cpu time  587.5707: real time  602.3590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8000457E-04  (-0.8881225E-04)
 number of electron    2881.9999705 magnetization      -0.0000010
 augmentation part      858.0326725 magnetization      -0.0959331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.28025831
  Ewald energy   TEWEN  =   -170048.68597449
  -Hartree energ DENC   =   -124099.59226662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.02909983
  PAW double counting   =    310315.23126030  -316710.92156825
  entropy T*S    EENTRO =        -0.08982369
  eigenvalues    EBANDS =    -40376.14042202
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19920422 eV

  energy without entropy =    -2620.10938053  energy(sigma->0) =    -2620.15429238


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


  average scaling for gradient   0.5129


 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 -43.7220       2 -43.5781       3 -43.5599       4 -43.7239       5 -43.5520
       6 -43.8167       7 -43.7048       8 -43.6348       9 -45.8958      10 -45.9716
      11 -45.9056      12 -45.9512      13 -45.8585      14 -45.8632      15 -45.8643
      16 -45.8637      17 -46.1639      18 -45.9339      19 -46.1398      20 -45.9706
      21 -45.9390      22 -45.9554      23 -45.9641      24 -45.9017      25 -45.9865
      26 -45.9220      27 -45.9466      28 -45.9648      29 -46.1111      30 -45.9637
      31 -46.1447      32 -45.9324      33 -45.8061      34 -45.5847      35 -45.7496
      36 -45.6179      37 -45.5949      38 -45.5995      39 -45.6321      40 -45.5742
      41 -45.8465      42 -45.6271      43 -45.6461      44 -45.7964      45 -45.7989
      46 -45.8159      47 -45.9716      48 -45.6260      49 -45.7173      50 -45.5265
      51 -45.5146      52 -45.7212      53 -45.5421      54 -45.7264      55 -45.7697
      56 -45.5202      57 -45.5607      58 -45.5694      59 -45.5803      60 -45.5217
      61 -45.5384      62 -45.5368      63 -45.5081      64 -45.5285      65 -82.2430
      66 -82.2427      67 -82.2448      68 -82.2399      69 -82.2553      70 -82.2030
      71 -82.2525      72 -82.2165      73 -82.0250      74 -82.2704      75 -82.2210
      76 -82.2593      77 -82.2591      78 -82.2646      79 -82.2444      80 -82.2379
      81 -82.2124      82 -82.2012      83 -82.1700      84 -82.1862      85 -82.2248
      86 -82.1514      87 -82.1909      88 -82.2015      89 -82.1955      90 -82.1840
      91 -82.2012      92 -82.1555      93 -82.1560      94 -82.1189      95 -82.0544
      96 -82.1276      97 -82.2694      98 -82.1465      99 -82.2976     100 -82.1244
     101 -82.2708     102 -82.2621     103 -82.2480     104 -82.2881     105 -82.2272
     106 -82.3216     107 -82.2212     108 -82.2099     109 -82.2089     110 -82.1599
     111 -82.1842     112 -82.1975     113 -82.1549     114 -82.2020     115 -82.1912
     116 -82.1818     117 -82.1230     118 -82.1329     119 -82.1702     120 -82.0853
     121 -82.1680     122 -82.1490     123 -82.1101     124 -82.2144     125 -82.1151
     126 -82.0922     127 -82.1147     128 -82.1560     129 -76.3281     130 -76.2614
     131 -76.3106     132 -76.2678     133 -76.2619     134 -76.2466     135 -76.2588
     136 -76.2549     137 -76.3420     138 -76.3072     139 -76.3048     140 -76.3380
     141 -76.3722     142 -76.4102     143 -76.4285     144 -76.3765     145 -76.3022
     146 -76.3001     147 -76.2955     148 -76.2797     149 -76.2929     150 -76.2807
     151 -76.3182     152 -76.2731     153 -76.3170     154 -76.2775     155 -76.3026
     156 -76.2629     157 -76.2991     158 -76.2705     159 -71.2825     160 -71.2494
     161 -71.2446     162 -71.2894     163 -71.2674     164 -71.4327     165 -71.3168
     166 -71.4178     167 -71.3075     168 -71.1453     169 -71.2346     170 -71.2384
     171 -71.2438     172 -71.2431     173 -71.3378     174 -71.1611     175 -72.8769
     176 -72.9215     177 -72.8908     178 -72.9320     179 -72.9848     180 -72.9397
     181 -73.0257     182 -72.9365     183 -72.2772     184 -72.2430     185 -72.2990
     186 -72.2636     187 -72.2491     188 -72.2448     189 -72.2658     190 -72.2280
     191 -72.2840     192 -72.2706     193 -72.2990     194 -72.2971     195 -72.2863
     196 -72.2833     197 -72.2826     198 -72.3118     199 -72.2592     200 -72.2193
     201 -72.2401     202 -72.2531     203 -72.2523     204 -72.3092     205 -72.2757
     206 -72.3099     207 -72.2305     208 -72.2224     209 -72.3269     210 -72.2022
     211 -72.2121     212 -72.1786     213 -72.1835     214 -72.1923     215 -72.9346
     216 -72.2058     217 -72.9850     218 -72.2068     219 -72.2094     220 -72.1801
     221 -72.2002     222 -72.1931     223 -72.1996     224 -72.1312     225 -72.1506
     226 -72.1889     227 -72.2912     228 -72.2128     229 -72.3597     230 -72.1744
     231 -72.2631     232 -72.2414     233 -72.2520     234 -72.2396     235 -72.9763
     236 -72.2633     237 -73.0402     238 -72.2550     239 -72.9079     240 -72.1943
     241 -72.2252     242 -72.8986     243 -72.2644     244 -72.9132     245 -72.9028
     246 -72.2195     247 -72.3105     248 -72.1925     249 -72.2723     250 -72.2334
     251 -72.2516     252 -72.2263     253 -72.2512     254 -72.1905     255 -72.8446
     256 -72.2807     257 -72.3043     258 -72.7978     259 -72.3422     260 -72.8146
     261 -72.9197     262 -72.2812     263 -72.2511     264 -72.2189     265 -72.2481
     266 -72.2206     267 -72.2209     268 -72.2225     269 -72.2530     270 -72.2209
     271 -72.3017     272 -72.2236     273 -72.3284     274 -72.2124     275 -72.2117
     276 -72.1734     277 -72.1853     278 -72.1955     279 -72.8368     280 -72.2731
     281 -72.2769     282 -72.8130     283 -72.2917     284 -72.8416     285 -72.9508
     286 -72.2928     287 -72.8794     288 -72.7735     289 -72.7970     290 -72.8689
     291 -72.9056     292 -72.8794     293 -72.9512     294 -72.8036     295 -72.2532
     296 -72.2251     297 -72.3186     298 -72.2396     299 -72.2168     300 -72.2306
     301 -72.2425     302 -72.1940     303 -72.2825     304 -72.2000     305 -72.2557
     306 -72.2456     307 -72.2955     308 -72.2461     309 -72.3121     310 -72.2088
     311 -72.2824     312 -72.2547     313 -72.2714     314 -72.2629     315 -72.2675
     316 -72.2999     317 -72.2990     318 -72.3148     319 -72.9036     320 -72.9019
     321 -72.9345     322 -72.8851     323 -72.9373     324 -72.8874     325 -72.9607
     326 -72.9117     327 -72.2181     328 -72.2016     329 -72.2063     330 -72.2310
     331 -72.2086     332 -72.2226     333 -72.2104     334 -72.2010     335 -72.9420
     336 -72.2517     337 -73.0102     338 -72.2849     339 -72.2452     340 -72.2593
     341 -72.2808     342 -72.2352     343 -72.3004     344 -72.2503     345 -72.2632
     346 -72.2955     347 -72.2894     348 -72.4121     349 -72.3390     350 -72.4084
     351 -72.2166     352 -72.2640     353 -72.2455     354 -72.2921     355 -72.2016
     356 -72.1914     357 -72.1855     358 -72.2127     359 -72.2187     360 -72.2257
     361 -72.2345     362 -72.2248     363 -72.9690     364 -72.2353     365 -73.0192
     366 -72.2441     367 -78.8899     368 -78.9324
 
 
 
 E-fermi :   3.2418     XC(G=0):  -8.9961     alpha+bet : -9.3612


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8875      1.00000
      2     -54.8681      1.00000
      3     -54.0079      1.00000
      4     -54.0039      1.00000
      5     -53.9911      1.00000
      6     -53.9704      1.00000
      7     -53.9597      1.00000
      8     -53.9417      1.00000
      9     -53.9374      1.00000
     10     -53.9261      1.00000
     11     -53.9115      1.00000
     12     -53.9091      1.00000
     13     -53.9088      1.00000
     14     -53.9083      1.00000
     15     -53.9076      1.00000
     16     -53.9057      1.00000
     17     -53.9041      1.00000
     18     -53.9024      1.00000
     19     -53.8995      1.00000
     20     -53.8986      1.00000
     21     -53.8971      1.00000
     22     -53.8964      1.00000
     23     -53.8948      1.00000
     24     -53.8935      1.00000
     25     -53.8911      1.00000
     26     -53.8894      1.00000
     27     -53.8886      1.00000
     28     -53.8883      1.00000
     29     -53.8857      1.00000
     30     -53.8824      1.00000
     31     -53.8822      1.00000
     32     -53.8821      1.00000
     33     -53.8801      1.00000
     34     -53.8775      1.00000
     35     -53.8701      1.00000
     36     -53.8685      1.00000
     37     -53.8684      1.00000
     38     -53.8683      1.00000
     39     -53.8624      1.00000
     40     -53.8615      1.00000
     41     -53.8584      1.00000
     42     -53.8574      1.00000
     43     -53.8515      1.00000
     44     -53.8496      1.00000
     45     -53.8478      1.00000
     46     -53.8476      1.00000
     47     -53.8472      1.00000
     48     -53.8467      1.00000
     49     -53.8443      1.00000
     50     -53.8414      1.00000
     51     -53.8385      1.00000
     52     -53.8379      1.00000
     53     -53.8374      1.00000
     54     -53.8350      1.00000
     55     -53.8343      1.00000
     56     -53.8258      1.00000
     57     -53.8236      1.00000
     58     -53.8191      1.00000
     59     -53.8173      1.00000
     60     -53.8046      1.00000
     61     -53.8016      1.00000
     62     -53.7981      1.00000
     63     -53.7973      1.00000
     64     -53.7964      1.00000
     65     -53.7953      1.00000
     66     -53.7882      1.00000
     67     -53.7876      1.00000
     68     -53.7843      1.00000
     69     -53.7834      1.00000
     70     -53.7811      1.00000
     71     -53.7769      1.00000
     72     -53.7673      1.00000
     73     -53.7581      1.00000
     74     -53.7547      1.00000
     75     -53.7501      1.00000
     76     -53.7497      1.00000
     77     -53.7470      1.00000
     78     -53.7465      1.00000
     79     -53.7464      1.00000
     80     -53.7435      1.00000
     81     -53.7221      1.00000
     82     -53.7212      1.00000
     83     -53.7162      1.00000
     84     -53.7133      1.00000
     85     -53.7131      1.00000
     86     -53.7100      1.00000
     87     -53.7081      1.00000
     88     -53.7053      1.00000
     89     -53.7004      1.00000
     90     -53.6963      1.00000
     91     -53.6915      1.00000
     92     -53.6837      1.00000
     93     -53.6765      1.00000
     94     -53.6750      1.00000
     95     -53.6652      1.00000
     96     -53.6126      1.00000
     97     -53.5069      1.00000
     98     -53.4667      1.00000
     99     -49.6729      1.00000
    100     -49.6205      1.00000
    101     -49.6095      1.00000
    102     -49.5874      1.00000
    103     -49.5870      1.00000
    104     -49.5694      1.00000
    105     -49.5690      1.00000
    106     -49.5596      1.00000
    107     -49.5486      1.00000
    108     -49.5485      1.00000
    109     -49.5381      1.00000
    110     -49.5376      1.00000
    111     -49.5338      1.00000
    112     -49.5314      1.00000
    113     -49.5299      1.00000
    114     -49.5285      1.00000
    115     -49.5250      1.00000
    116     -49.5220      1.00000
    117     -49.5209      1.00000
    118     -49.5199      1.00000
    119     -49.5191      1.00000
    120     -49.5188      1.00000
    121     -49.5186      1.00000
    122     -49.5186      1.00000
    123     -49.5169      1.00000
    124     -49.5162      1.00000
    125     -49.5159      1.00000
    126     -49.5135      1.00000
    127     -49.5117      1.00000
    128     -49.5076      1.00000
    129     -49.5069      1.00000
    130     -49.5046      1.00000
    131     -49.5031      1.00000
    132     -49.5030      1.00000
    133     -49.4997      1.00000
    134     -49.4984      1.00000
    135     -49.4967      1.00000
    136     -49.4957      1.00000
    137     -49.4919      1.00000
    138     -49.4917      1.00000
    139     -49.4893      1.00000
    140     -49.4890      1.00000
    141     -49.4860      1.00000
    142     -49.4852      1.00000
    143     -49.4847      1.00000
    144     -49.4847      1.00000
    145     -49.4838      1.00000
    146     -49.4819      1.00000
    147     -49.4797      1.00000
    148     -49.4786      1.00000
    149     -49.4748      1.00000
    150     -49.4747      1.00000
    151     -49.4743      1.00000
    152     -49.4736      1.00000
    153     -49.4726      1.00000
    154     -49.4717      1.00000
    155     -49.4711      1.00000
    156     -49.4703      1.00000
    157     -49.4645      1.00000
    158     -49.4645      1.00000
    159     -49.4628      1.00000
    160     -49.4611      1.00000
    161     -49.4596      1.00000
    162     -49.4561      1.00000
    163     -49.4537      1.00000
    164     -49.4535      1.00000
    165     -49.4521      1.00000
    166     -49.4517      1.00000
    167     -49.4498      1.00000
    168     -49.4479      1.00000
    169     -49.4468      1.00000
    170     -49.4438      1.00000
    171     -49.4437      1.00000
    172     -49.4370      1.00000
    173     -49.4366      1.00000
    174     -49.4359      1.00000
    175     -49.4358      1.00000
    176     -49.4306      1.00000
    177     -49.4263      1.00000
    178     -49.4234      1.00000
    179     -49.4223      1.00000
    180     -49.4175      1.00000
    181     -49.4163      1.00000
    182     -49.4128      1.00000
    183     -49.4126      1.00000
    184     -49.4061      1.00000
    185     -49.4035      1.00000
    186     -49.3970      1.00000
    187     -49.3859      1.00000
    188     -49.3812      1.00000
    189     -49.3733      1.00000
    190     -49.3719      1.00000
    191     -49.3694      1.00000
    192     -49.3529      1.00000
    193     -49.3486      1.00000
    194     -49.3482      1.00000
    195     -38.7586      1.00000
    196     -38.7387      1.00000
    197     -38.6834      1.00000
    198     -38.6680      1.00000
    199     -38.6668      1.00000
    200     -38.6509      1.00000
    201     -38.6471      1.00000
    202     -38.6456      1.00000
    203     -38.6275      1.00000
    204     -38.5872      1.00000
    205     -38.5843      1.00000
    206     -38.5714      1.00000
    207     -38.5664      1.00000
    208     -38.5630      1.00000
    209     -38.5169      1.00000
    210     -38.5071      1.00000
    211     -38.5069      1.00000
    212     -38.4985      1.00000
    213     -38.4904      1.00000
    214     -38.4895      1.00000
    215     -38.4822      1.00000
    216     -38.4471      1.00000
    217     -38.4279      1.00000
    218     -38.4210      1.00000
    219     -37.3156      1.00000
    220     -37.3002      1.00000
    221     -37.2958      1.00000
    222     -37.2697      1.00000
    223     -37.1505      1.00000
    224     -37.1395      1.00000
    225     -37.1226      1.00000
    226     -37.1188      1.00000
    227     -37.1176      1.00000
    228     -37.1154      1.00000
    229     -37.1135      1.00000
    230     -37.1051      1.00000
    231     -37.1018      1.00000
    232     -37.1007      1.00000
    233     -37.0896      1.00000
    234     -37.0895      1.00000
    235     -37.0842      1.00000
    236     -37.0771      1.00000
    237     -37.0544      1.00000
    238     -37.0498      1.00000
    239     -37.0459      1.00000
    240     -37.0185      1.00000
    241     -37.0135      1.00000
    242     -37.0124      1.00000
    243     -37.0074      1.00000
    244     -37.0030      1.00000
    245     -36.9886      1.00000
    246     -36.9847      1.00000
    247     -36.9765      1.00000
    248     -36.9700      1.00000
    249     -36.9418      1.00000
    250     -36.9199      1.00000
    251     -36.8978      1.00000
    252     -36.8909      1.00000
    253     -36.8901      1.00000
    254     -36.8303      1.00000
    255     -36.8100      1.00000
    256     -36.8099      1.00000
    257     -36.8058      1.00000
    258     -36.7897      1.00000
    259     -36.7723      1.00000
    260     -36.7643      1.00000
    261     -36.7513      1.00000
    262     -36.7511      1.00000
    263     -36.7413      1.00000
    264     -36.7360      1.00000
    265     -36.7340      1.00000
    266     -36.7202      1.00000
    267     -36.7103      1.00000
    268     -36.7089      1.00000
    269     -36.7004      1.00000
    270     -36.6983      1.00000
    271     -36.6959      1.00000
    272     -36.6949      1.00000
    273     -36.6918      1.00000
    274     -36.6865      1.00000
    275     -31.2807      1.00000
    276     -31.2792      1.00000
    277     -31.2679      1.00000
    278     -31.2485      1.00000
    279     -31.2474      1.00000
    280     -31.2283      1.00000
    281     -18.5905      1.00000
    282     -18.5816      1.00000
    283     -18.5676      1.00000
    284     -18.5532      1.00000
    285     -18.5478      1.00000
    286     -18.5316      1.00000
    287     -18.5217      1.00000
    288     -18.5028      1.00000
    289     -18.4862      1.00000
    290     -18.4719      1.00000
    291     -18.4572      1.00000
    292     -18.4515      1.00000
    293     -18.4173      1.00000
    294     -18.4140      1.00000
    295     -18.4064      1.00000
    296     -18.3952      1.00000
    297     -18.3779      1.00000
    298     -18.3767      1.00000
    299     -18.3750      1.00000
    300     -18.3721      1.00000
    301     -18.3716      1.00000
    302     -18.3689      1.00000
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    306     -18.3558      1.00000
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    308     -18.3521      1.00000
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    310     -18.3484      1.00000
    311     -18.3468      1.00000
    312     -18.3463      1.00000
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    314     -18.3413      1.00000
    315     -18.3368      1.00000
    316     -18.3361      1.00000
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   1584       5.0901      0.00000
   1585       5.1320      0.00000
   1586       5.1333      0.00000
   1587       5.1961      0.00000
   1588       5.2301      0.00000
   1589       5.2956      0.00000
   1590       5.3451      0.00000
   1591       5.3624      0.00000
   1592       5.4240      0.00000
   1593       5.4398      0.00000
   1594       5.4781      0.00000
   1595       5.5002      0.00000
   1596       5.5309      0.00000
   1597       5.5436      0.00000
   1598       5.6195      0.00000
   1599       5.7162      0.00000
   1600       5.7644      0.00000
   1601       5.7908      0.00000
   1602       5.8052      0.00000
   1603       5.8154      0.00000
   1604       5.8461      0.00000
   1605       5.8827      0.00000
   1606       5.9095      0.00000
   1607       5.9543      0.00000
   1608       6.0027      0.00000
   1609       6.0037      0.00000
   1610       6.0207      0.00000
   1611       6.0267      0.00000
   1612       6.1033      0.00000
   1613       6.1107      0.00000
   1614       6.1951      0.00000
   1615       6.2067      0.00000
   1616       6.2990      0.00000
   1617       6.3523      0.00000
   1618       6.3733      0.00000
   1619       6.4229      0.00000
   1620       6.4369      0.00000
   1621       6.4633      0.00000
   1622       6.4772      0.00000
   1623       6.4961      0.00000
   1624       6.5255      0.00000
   1625       6.5298      0.00000
   1626       6.5506      0.00000
   1627       6.5641      0.00000
   1628       6.5842      0.00000
   1629       6.6040      0.00000
   1630       6.6159      0.00000
   1631       6.6490      0.00000
   1632       6.6572      0.00000
   1633       6.6833      0.00000
   1634       6.7048      0.00000
   1635       6.7161      0.00000
   1636       6.7316      0.00000
   1637       6.7579      0.00000
   1638       6.7631      0.00000
   1639       6.7795      0.00000
   1640       6.8150      0.00000
   1641       6.8266      0.00000
   1642       6.8538      0.00000
   1643       6.8569      0.00000
   1644       6.8754      0.00000
   1645       6.8847      0.00000
   1646       6.9009      0.00000
   1647       6.9171      0.00000
   1648       6.9268      0.00000
   1649       6.9420      0.00000
   1650       6.9470      0.00000
   1651       6.9618      0.00000
   1652       6.9822      0.00000
   1653       6.9915      0.00000
   1654       7.0107      0.00000
   1655       7.0110      0.00000
   1656       7.0259      0.00000
   1657       7.0348      0.00000
   1658       7.0517      0.00000
   1659       7.0561      0.00000
   1660       7.0735      0.00000
   1661       7.0773      0.00000
   1662       7.0839      0.00000
   1663       7.1020      0.00000
   1664       7.1208      0.00000
   1665       7.1285      0.00000
   1666       7.1513      0.00000
   1667       7.1516      0.00000
   1668       7.1702      0.00000
   1669       7.1773      0.00000
   1670       7.1915      0.00000
   1671       7.2074      0.00000
   1672       7.2180      0.00000
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   1730       8.3426      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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   1579       4.9467      0.00000
   1580       4.9776      0.00000
   1581       4.9910      0.00000
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   1583       5.0526      0.00000
   1584       5.1162      0.00000
   1585       5.1341      0.00000
   1586       5.2042      0.00000
   1587       5.2042      0.00000
   1588       5.2210      0.00000
   1589       5.2872      0.00000
   1590       5.3521      0.00000
   1591       5.3592      0.00000
   1592       5.3853      0.00000
   1593       5.4352      0.00000
   1594       5.4451      0.00000
   1595       5.4910      0.00000
   1596       5.5246      0.00000
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   1599       5.6491      0.00000
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   1601       5.7424      0.00000
   1602       5.7597      0.00000
   1603       5.7703      0.00000
   1604       5.8142      0.00000
   1605       5.8659      0.00000
   1606       5.9024      0.00000
   1607       5.9213      0.00000
   1608       5.9476      0.00000
   1609       6.0214      0.00000
   1610       6.1108      0.00000
   1611       6.1213      0.00000
   1612       6.1720      0.00000
   1613       6.1866      0.00000
   1614       6.2390      0.00000
   1615       6.2544      0.00000
   1616       6.2994      0.00000
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   1618       6.3716      0.00000
   1619       6.4206      0.00000
   1620       6.4265      0.00000
   1621       6.4699      0.00000
   1622       6.4802      0.00000
   1623       6.4807      0.00000
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   1625       6.5170      0.00000
   1626       6.5499      0.00000
   1627       6.5589      0.00000
   1628       6.5632      0.00000
   1629       6.5943      0.00000
   1630       6.6260      0.00000
   1631       6.6379      0.00000
   1632       6.6491      0.00000
   1633       6.6766      0.00000
   1634       6.7024      0.00000
   1635       6.7223      0.00000
   1636       6.7405      0.00000
   1637       6.7641      0.00000
   1638       6.7812      0.00000
   1639       6.7814      0.00000
   1640       6.8164      0.00000
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   1730       8.3270      0.00000

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   1574       4.8050      0.00000
   1575       4.8449      0.00000
   1576       4.8466      0.00000
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   1579       4.9170      0.00000
   1580       4.9892      0.00000
   1581       4.9993      0.00000
   1582       5.0728      0.00000
   1583       5.1044      0.00000
   1584       5.1307      0.00000
   1585       5.1773      0.00000
   1586       5.1974      0.00000
   1587       5.2209      0.00000
   1588       5.2874      0.00000
   1589       5.3268      0.00000
   1590       5.3612      0.00000
   1591       5.3737      0.00000
   1592       5.4294      0.00000
   1593       5.4562      0.00000
   1594       5.4706      0.00000
   1595       5.4954      0.00000
   1596       5.5919      0.00000
   1597       5.6296      0.00000
   1598       5.6632      0.00000
   1599       5.6932      0.00000
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   1601       5.7901      0.00000
   1602       5.7926      0.00000
   1603       5.8509      0.00000
   1604       5.8576      0.00000
   1605       5.8787      0.00000
   1606       5.8941      0.00000
   1607       5.9688      0.00000
   1608       5.9761      0.00000
   1609       6.0320      0.00000
   1610       6.0548      0.00000
   1611       6.1074      0.00000
   1612       6.1842      0.00000
   1613       6.2051      0.00000
   1614       6.2267      0.00000
   1615       6.2473      0.00000
   1616       6.3258      0.00000
   1617       6.3721      0.00000
   1618       6.4146      0.00000
   1619       6.4193      0.00000
   1620       6.4498      0.00000
   1621       6.4692      0.00000
   1622       6.4916      0.00000
   1623       6.4961      0.00000
   1624       6.5150      0.00000
   1625       6.5389      0.00000
   1626       6.5618      0.00000
   1627       6.5768      0.00000
   1628       6.5881      0.00000
   1629       6.5982      0.00000
   1630       6.6365      0.00000
   1631       6.6627      0.00000
   1632       6.6628      0.00000
   1633       6.6939      0.00000
   1634       6.7141      0.00000
   1635       6.7183      0.00000
   1636       6.7568      0.00000
   1637       6.7804      0.00000
   1638       6.7820      0.00000
   1639       6.7997      0.00000
   1640       6.8169      0.00000
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   1570       4.6065      0.00000
   1571       4.6088      0.00000
   1572       4.6726      0.00000
   1573       4.7093      0.00000
   1574       4.7677      0.00000
   1575       4.8002      0.00000
   1576       4.8323      0.00000
   1577       4.8732      0.00000
   1578       4.9023      0.00000
   1579       4.9257      0.00000
   1580       4.9398      0.00000
   1581       4.9980      0.00000
   1582       5.0319      0.00000
   1583       5.0700      0.00000
   1584       5.1241      0.00000
   1585       5.1285      0.00000
   1586       5.1919      0.00000
   1587       5.2324      0.00000
   1588       5.2650      0.00000
   1589       5.3102      0.00000
   1590       5.3405      0.00000
   1591       5.3520      0.00000
   1592       5.4065      0.00000
   1593       5.4532      0.00000
   1594       5.4906      0.00000
   1595       5.4925      0.00000
   1596       5.5418      0.00000
   1597       5.5668      0.00000
   1598       5.6158      0.00000
   1599       5.6274      0.00000
   1600       5.7016      0.00000
   1601       5.7214      0.00000
   1602       5.7345      0.00000
   1603       5.7555      0.00000
   1604       5.7918      0.00000
   1605       5.8728      0.00000
   1606       5.8775      0.00000
   1607       5.8800      0.00000
   1608       5.9703      0.00000
   1609       5.9866      0.00000
   1610       6.0694      0.00000
   1611       6.0905      0.00000
   1612       6.1688      0.00000
   1613       6.1809      0.00000
   1614       6.2172      0.00000
   1615       6.2424      0.00000
   1616       6.2931      0.00000
   1617       6.3536      0.00000
   1618       6.3657      0.00000
   1619       6.4094      0.00000
   1620       6.4367      0.00000
   1621       6.4502      0.00000
   1622       6.4843      0.00000
   1623       6.4873      0.00000
   1624       6.5037      0.00000
   1625       6.5195      0.00000
   1626       6.5483      0.00000
   1627       6.5590      0.00000
   1628       6.5770      0.00000
   1629       6.6032      0.00000
   1630       6.6357      0.00000
   1631       6.6359      0.00000
   1632       6.6674      0.00000
   1633       6.6779      0.00000
   1634       6.7134      0.00000
   1635       6.7212      0.00000
   1636       6.7220      0.00000
   1637       6.7570      0.00000
   1638       6.7866      0.00000
   1639       6.7953      0.00000
   1640       6.8208      0.00000
   1641       6.8242      0.00000
   1642       6.8315      0.00000
   1643       6.8564      0.00000
   1644       6.8727      0.00000
   1645       6.8784      0.00000
   1646       6.8883      0.00000
   1647       6.8954      0.00000
   1648       6.9304      0.00000
   1649       6.9539      0.00000
   1650       6.9598      0.00000
   1651       6.9739      0.00000
   1652       6.9824      0.00000
   1653       6.9915      0.00000
   1654       7.0074      0.00000
   1655       7.0135      0.00000
   1656       7.0190      0.00000
   1657       7.0360      0.00000
   1658       7.0509      0.00000
   1659       7.0676      0.00000
   1660       7.0694      0.00000
   1661       7.0760      0.00000
   1662       7.0872      0.00000
   1663       7.0991      0.00000
   1664       7.1170      0.00000
   1665       7.1256      0.00000
   1666       7.1481      0.00000
   1667       7.1539      0.00000
   1668       7.1606      0.00000
   1669       7.1759      0.00000
   1670       7.1902      0.00000
   1671       7.2119      0.00000
   1672       7.2164      0.00000
   1673       7.2295      0.00000
   1674       7.2425      0.00000
   1675       7.2540      0.00000
   1676       7.2680      0.00000
   1677       7.2781      0.00000
   1678       7.2994      0.00000
   1679       7.3083      0.00000
   1680       7.3143      0.00000
   1681       7.3293      0.00000
   1682       7.3340      0.00000
   1683       7.3472      0.00000
   1684       7.3626      0.00000
   1685       7.3738      0.00000
   1686       7.3861      0.00000
   1687       7.3929      0.00000
   1688       7.4039      0.00000
   1689       7.4150      0.00000
   1690       7.4233      0.00000
   1691       7.4483      0.00000
   1692       7.4645      0.00000
   1693       7.4918      0.00000
   1694       7.5163      0.00000
   1695       7.5308      0.00000
   1696       7.5525      0.00000
   1697       7.5712      0.00000
   1698       7.5760      0.00000
   1699       7.5996      0.00000
   1700       7.6243      0.00000
   1701       7.6352      0.00000
   1702       7.6748      0.00000
   1703       7.6831      0.00000
   1704       7.7140      0.00000
   1705       7.7275      0.00000
   1706       7.7326      0.00000
   1707       7.7424      0.00000
   1708       7.7628      0.00000
   1709       7.7840      0.00000
   1710       7.8086      0.00000
   1711       7.8274      0.00000
   1712       7.8420      0.00000
   1713       7.8443      0.00000
   1714       7.8682      0.00000
   1715       7.8919      0.00000
   1716       7.9097      0.00000
   1717       7.9335      0.00000
   1718       7.9552      0.00000
   1719       7.9623      0.00000
   1720       7.9824      0.00000
   1721       7.9963      0.00000
   1722       8.0265      0.00000
   1723       8.0468      0.00000
   1724       8.0888      0.00000
   1725       8.1049      0.00000
   1726       8.1268      0.00000
   1727       8.1733      0.00000
   1728       8.2081      0.00000
   1729       8.2381      0.00000
   1730       8.3252      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8893      1.00000
      2     -54.8192      1.00000
      3     -54.0247      1.00000
      4     -54.0178      1.00000
      5     -54.0060      1.00000
      6     -53.9993      1.00000
      7     -53.9956      1.00000
      8     -53.9939      1.00000
      9     -53.9929      1.00000
     10     -53.9913      1.00000
     11     -53.9788      1.00000
     12     -53.9785      1.00000
     13     -53.9770      1.00000
     14     -53.9658      1.00000
     15     -53.9546      1.00000
     16     -53.9394      1.00000
     17     -53.9392      1.00000
     18     -53.9300      1.00000
     19     -53.9204      1.00000
     20     -53.9199      1.00000
     21     -53.9131      1.00000
     22     -53.9087      1.00000
     23     -53.9031      1.00000
     24     -53.9026      1.00000
     25     -53.9024      1.00000
     26     -53.9006      1.00000
     27     -53.8945      1.00000
     28     -53.8936      1.00000
     29     -53.8876      1.00000
     30     -53.8830      1.00000
     31     -53.8760      1.00000
     32     -53.8678      1.00000
     33     -53.8672      1.00000
     34     -53.8617      1.00000
     35     -53.8598      1.00000
     36     -53.8593      1.00000
     37     -53.8553      1.00000
     38     -53.8491      1.00000
     39     -53.8487      1.00000
     40     -53.8478      1.00000
     41     -53.8399      1.00000
     42     -53.8397      1.00000
     43     -53.8337      1.00000
     44     -53.8293      1.00000
     45     -53.8292      1.00000
     46     -53.8263      1.00000
     47     -53.8261      1.00000
     48     -53.8231      1.00000
     49     -53.8214      1.00000
     50     -53.8213      1.00000
     51     -53.8186      1.00000
     52     -53.8172      1.00000
     53     -53.8113      1.00000
     54     -53.8107      1.00000
     55     -53.8094      1.00000
     56     -53.8060      1.00000
     57     -53.8021      1.00000
     58     -53.7912      1.00000
     59     -53.7860      1.00000
     60     -53.7803      1.00000
     61     -53.7790      1.00000
     62     -53.7762      1.00000
     63     -53.7751      1.00000
     64     -53.7621      1.00000
     65     -53.7591      1.00000
     66     -53.7587      1.00000
     67     -53.7570      1.00000
     68     -53.7528      1.00000
     69     -53.7337      1.00000
     70     -53.7207      1.00000
     71     -53.7201      1.00000
     72     -53.7178      1.00000
     73     -53.7102      1.00000
     74     -53.7063      1.00000
     75     -53.7045      1.00000
     76     -53.7023      1.00000
     77     -53.7001      1.00000
     78     -53.6903      1.00000
     79     -53.6810      1.00000
     80     -53.6810      1.00000
     81     -53.6751      1.00000
     82     -53.6730      1.00000
     83     -53.6720      1.00000
     84     -53.6719      1.00000
     85     -53.6702      1.00000
     86     -53.6574      1.00000
     87     -53.6572      1.00000
     88     -53.6548      1.00000
     89     -53.6530      1.00000
     90     -53.6512      1.00000
     91     -53.6477      1.00000
     92     -53.6406      1.00000
     93     -53.6392      1.00000
     94     -53.6382      1.00000
     95     -53.6375      1.00000
     96     -53.6293      1.00000
     97     -53.6132      1.00000
     98     -53.6125      1.00000
     99     -49.5986      1.00000
    100     -49.5859      1.00000
    101     -49.5841      1.00000
    102     -49.5809      1.00000
    103     -49.5793      1.00000
    104     -49.5753      1.00000
    105     -49.5735      1.00000
    106     -49.5728      1.00000
    107     -49.5684      1.00000
    108     -49.5646      1.00000
    109     -49.5643      1.00000
    110     -49.5640      1.00000
    111     -49.5580      1.00000
    112     -49.5546      1.00000
    113     -49.5517      1.00000
    114     -49.5485      1.00000
    115     -49.5477      1.00000
    116     -49.5452      1.00000
    117     -49.5387      1.00000
    118     -49.5371      1.00000
    119     -49.5335      1.00000
    120     -49.5324      1.00000
    121     -49.5273      1.00000
    122     -49.5253      1.00000
    123     -49.5240      1.00000
    124     -49.5222      1.00000
    125     -49.5206      1.00000
    126     -49.5197      1.00000
    127     -49.5178      1.00000
    128     -49.5154      1.00000
    129     -49.5154      1.00000
    130     -49.5152      1.00000
    131     -49.5149      1.00000
    132     -49.5138      1.00000
    133     -49.5133      1.00000
    134     -49.5119      1.00000
    135     -49.5114      1.00000
    136     -49.5105      1.00000
    137     -49.5096      1.00000
    138     -49.5094      1.00000
    139     -49.5093      1.00000
    140     -49.5080      1.00000
    141     -49.5074      1.00000
    142     -49.5069      1.00000
    143     -49.5055      1.00000
    144     -49.5040      1.00000
    145     -49.5026      1.00000
    146     -49.5020      1.00000
    147     -49.5014      1.00000
    148     -49.5012      1.00000
    149     -49.5006      1.00000
    150     -49.5001      1.00000
    151     -49.4974      1.00000
    152     -49.4958      1.00000
    153     -49.4957      1.00000
    154     -49.4926      1.00000
    155     -49.4918      1.00000
    156     -49.4892      1.00000
    157     -49.4887      1.00000
    158     -49.4886      1.00000
    159     -49.4872      1.00000
    160     -49.4867      1.00000
    161     -49.4867      1.00000
    162     -49.4833      1.00000
    163     -49.4818      1.00000
    164     -49.4800      1.00000
    165     -49.4773      1.00000
    166     -49.4736      1.00000
    167     -49.4712      1.00000
    168     -49.4709      1.00000
    169     -49.4685      1.00000
    170     -49.4677      1.00000
    171     -49.4675      1.00000
    172     -49.4599      1.00000
    173     -49.4598      1.00000
    174     -49.4595      1.00000
    175     -49.4558      1.00000
    176     -49.4556      1.00000
    177     -49.4543      1.00000
    178     -49.4518      1.00000
    179     -49.4513      1.00000
    180     -49.4511      1.00000
    181     -49.4497      1.00000
    182     -49.4454      1.00000
    183     -49.4431      1.00000
    184     -49.4373      1.00000
    185     -49.4361      1.00000
    186     -49.4354      1.00000
    187     -49.4263      1.00000
    188     -49.4257      1.00000
    189     -49.4176      1.00000
    190     -49.4103      1.00000
    191     -49.3705      1.00000
    192     -49.3617      1.00000
    193     -49.3471      1.00000
    194     -49.2384      1.00000
    195     -38.7613      1.00000
    196     -38.7422      1.00000
    197     -38.6856      1.00000
    198     -38.6709      1.00000
    199     -38.6696      1.00000
    200     -38.6542      1.00000
    201     -38.6502      1.00000
    202     -38.6488      1.00000
    203     -38.6308      1.00000
    204     -38.5893      1.00000
    205     -38.5863      1.00000
    206     -38.5688      1.00000
    207     -38.5686      1.00000
    208     -38.5630      1.00000
    209     -38.5143      1.00000
    210     -38.5067      1.00000
    211     -38.5056      1.00000
    212     -38.4958      1.00000
    213     -38.4900      1.00000
    214     -38.4875      1.00000
    215     -38.4814      1.00000
    216     -38.4456      1.00000
    217     -38.4265      1.00000
    218     -38.4198      1.00000
    219     -37.3145      1.00000
    220     -37.2950      1.00000
    221     -37.2948      1.00000
    222     -37.2620      1.00000
    223     -37.1472      1.00000
    224     -37.1311      1.00000
    225     -37.1254      1.00000
    226     -37.1235      1.00000
    227     -37.1171      1.00000
    228     -37.1111      1.00000
    229     -37.1099      1.00000
    230     -37.1060      1.00000
    231     -37.1029      1.00000
    232     -37.0947      1.00000
    233     -37.0901      1.00000
    234     -37.0882      1.00000
    235     -37.0792      1.00000
    236     -37.0688      1.00000
    237     -37.0617      1.00000
    238     -37.0564      1.00000
    239     -37.0491      1.00000
    240     -37.0196      1.00000
    241     -37.0162      1.00000
    242     -37.0152      1.00000
    243     -37.0151      1.00000
    244     -37.0138      1.00000
    245     -36.9843      1.00000
    246     -36.9745      1.00000
    247     -36.9709      1.00000
    248     -36.9656      1.00000
    249     -36.9421      1.00000
    250     -36.9236      1.00000
    251     -36.8990      1.00000
    252     -36.8917      1.00000
    253     -36.8910      1.00000
    254     -36.8159      1.00000
    255     -36.8015      1.00000
    256     -36.7960      1.00000
    257     -36.7959      1.00000
    258     -36.7856      1.00000
    259     -36.7686      1.00000
    260     -36.7681      1.00000
    261     -36.7616      1.00000
    262     -36.7556      1.00000
    263     -36.7458      1.00000
    264     -36.7451      1.00000
    265     -36.7445      1.00000
    266     -36.7244      1.00000
    267     -36.7193      1.00000
    268     -36.7187      1.00000
    269     -36.7093      1.00000
    270     -36.7056      1.00000
    271     -36.7012      1.00000
    272     -36.6989      1.00000
    273     -36.6968      1.00000
    274     -36.6945      1.00000
    275     -31.2861      1.00000
    276     -31.2805      1.00000
    277     -31.2472      1.00000
    278     -31.2136      1.00000
    279     -31.2004      1.00000
    280     -31.1786      1.00000
    281     -18.5906      1.00000
    282     -18.5894      1.00000
    283     -18.5572      1.00000
    284     -18.5406      1.00000
    285     -18.5377      1.00000
    286     -18.5155      1.00000
    287     -18.5145      1.00000
    288     -18.4898      1.00000
    289     -18.4770      1.00000
    290     -18.4631      1.00000
    291     -18.4532      1.00000
    292     -18.4413      1.00000
    293     -18.4104      1.00000
    294     -18.4092      1.00000
    295     -18.4062      1.00000
    296     -18.3896      1.00000
    297     -18.3869      1.00000
    298     -18.3798      1.00000
    299     -18.3798      1.00000
    300     -18.3782      1.00000
    301     -18.3714      1.00000
    302     -18.3622      1.00000
    303     -18.3580      1.00000
    304     -18.3563      1.00000
    305     -18.3541      1.00000
    306     -18.3537      1.00000
    307     -18.3498      1.00000
    308     -18.3487      1.00000
    309     -18.3464      1.00000
    310     -18.3450      1.00000
    311     -18.3449      1.00000
    312     -18.3409      1.00000
    313     -18.3396      1.00000
    314     -18.3363      1.00000
    315     -18.3326      1.00000
    316     -18.3304      1.00000
    317     -18.3257      1.00000
    318     -18.3235      1.00000
    319     -18.3220      1.00000
    320     -18.3191      1.00000
    321     -18.3167      1.00000
    322     -18.3151      1.00000
    323     -18.3142      1.00000
    324     -18.3111      1.00000
    325     -18.3080      1.00000
    326     -18.3063      1.00000
    327     -18.2990      1.00000
    328     -18.2953      1.00000
    329     -18.2926      1.00000
    330     -18.2905      1.00000
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    332     -18.2879      1.00000
    333     -18.2870      1.00000
    334     -18.2845      1.00000
    335     -18.2842      1.00000
    336     -18.2781      1.00000
    337     -18.2749      1.00000
    338     -18.2735      1.00000
    339     -18.2724      1.00000
    340     -18.2705      1.00000
    341     -18.2697      1.00000
    342     -18.2647      1.00000
    343     -18.2643      1.00000
    344     -18.2601      1.00000
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    346     -18.2570      1.00000
    347     -18.2536      1.00000
    348     -18.2505      1.00000
    349     -18.2495      1.00000
    350     -18.2484      1.00000
    351     -18.2462      1.00000
    352     -18.2459      1.00000
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    355     -18.2419      1.00000
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    358     -18.2243      1.00000
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    369     -18.1669      1.00000
    370     -18.1626      1.00000
    371     -18.1564      1.00000
    372     -18.1509      1.00000
    373     -18.1474      1.00000
    374     -18.1404      1.00000
    375     -18.1346      1.00000
    376     -18.1273      1.00000
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    378     -18.1240      1.00000
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    382     -18.1063      1.00000
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    388     -18.0872      1.00000
    389     -18.0846      1.00000
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   1565       4.3383      0.00000
   1566       4.3435      0.00000
   1567       4.3492      0.00000
   1568       4.3520      0.00000
   1569       4.3688      0.00000
   1570       4.3743      0.00000
   1571       4.3832      0.00000
   1572       4.3844      0.00000
   1573       4.3924      0.00000
   1574       4.3994      0.00000
   1575       4.4040      0.00000
   1576       4.4256      0.00000
   1577       4.4670      0.00000
   1578       4.4821      0.00000
   1579       4.5017      0.00000
   1580       4.5899      0.00000
   1581       4.6468      0.00000
   1582       4.6559      0.00000
   1583       4.7110      0.00000
   1584       4.7172      0.00000
   1585       4.7485      0.00000
   1586       4.7607      0.00000
   1587       4.7959      0.00000
   1588       4.8542      0.00000
   1589       4.8790      0.00000
   1590       4.9489      0.00000
   1591       5.0244      0.00000
   1592       5.0975      0.00000
   1593       5.1158      0.00000
   1594       5.1246      0.00000
   1595       5.1590      0.00000
   1596       5.2207      0.00000
   1597       5.3603      0.00000
   1598       5.3649      0.00000
   1599       5.4258      0.00000
   1600       5.4898      0.00000
   1601       5.4971      0.00000
   1602       5.5250      0.00000
   1603       5.5773      0.00000
   1604       5.6108      0.00000
   1605       5.7049      0.00000
   1606       5.7419      0.00000
   1607       5.7995      0.00000
   1608       5.8002      0.00000
   1609       5.8086      0.00000
   1610       5.8700      0.00000
   1611       5.9303      0.00000
   1612       5.9312      0.00000
   1613       5.9540      0.00000
   1614       5.9936      0.00000
   1615       6.0394      0.00000
   1616       6.1416      0.00000
   1617       6.1709      0.00000
   1618       6.1798      0.00000
   1619       6.2101      0.00000
   1620       6.3009      0.00000
   1621       6.3297      0.00000
   1622       6.4052      0.00000
   1623       6.4584      0.00000
   1624       6.4656      0.00000
   1625       6.4872      0.00000
   1626       6.5136      0.00000
   1627       6.5141      0.00000
   1628       6.5389      0.00000
   1629       6.5527      0.00000
   1630       6.5848      0.00000
   1631       6.5986      0.00000
   1632       6.6220      0.00000
   1633       6.6414      0.00000
   1634       6.6692      0.00000
   1635       6.6999      0.00000
   1636       6.7089      0.00000
   1637       6.7416      0.00000
   1638       6.7480      0.00000
   1639       6.7638      0.00000
   1640       6.7961      0.00000
   1641       6.8010      0.00000
   1642       6.8182      0.00000
   1643       6.8387      0.00000
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   1645       6.8861      0.00000
   1646       6.8879      0.00000
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   1656       7.0213      0.00000
   1657       7.0309      0.00000
   1658       7.0453      0.00000
   1659       7.0484      0.00000
   1660       7.0543      0.00000
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   1663       7.0870      0.00000
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   1667       7.1424      0.00000
   1668       7.1451      0.00000
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   1671       7.2233      0.00000
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   1730       8.2737      0.00000

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   1574       4.4496      0.00000
   1575       4.4522      0.00000
   1576       4.4666      0.00000
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   1580       4.5783      0.00000
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   1583       4.6839      0.00000
   1584       4.7009      0.00000
   1585       4.7410      0.00000
   1586       4.7554      0.00000
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   1589       4.8567      0.00000
   1590       4.9682      0.00000
   1591       5.0506      0.00000
   1592       5.0741      0.00000
   1593       5.0881      0.00000
   1594       5.1473      0.00000
   1595       5.1680      0.00000
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   1599       5.4257      0.00000
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   1601       5.4629      0.00000
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   1603       5.5760      0.00000
   1604       5.6733      0.00000
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   1607       5.7575      0.00000
   1608       5.7598      0.00000
   1609       5.7759      0.00000
   1610       5.8359      0.00000
   1611       5.8582      0.00000
   1612       5.9421      0.00000
   1613       5.9866      0.00000
   1614       5.9964      0.00000
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   1616       6.1354      0.00000
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   1619       6.2515      0.00000
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   1621       6.3682      0.00000
   1622       6.3956      0.00000
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   1625       6.4714      0.00000
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   1627       6.5007      0.00000
   1628       6.5258      0.00000
   1629       6.5361      0.00000
   1630       6.5500      0.00000
   1631       6.5614      0.00000
   1632       6.6031      0.00000
   1633       6.6362      0.00000
   1634       6.6653      0.00000
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   1636       6.7032      0.00000
   1637       6.7184      0.00000
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   1639       6.7724      0.00000
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   1557       4.2947      0.00000
   1558       4.2974      0.00000
   1559       4.3045      0.00000
   1560       4.3087      0.00000
   1561       4.3139      0.00000
   1562       4.3201      0.00000
   1563       4.3262      0.00000
   1564       4.3333      0.00000
   1565       4.3360      0.00000
   1566       4.3376      0.00000
   1567       4.3511      0.00000
   1568       4.3559      0.00000
   1569       4.3576      0.00000
   1570       4.3656      0.00000
   1571       4.3804      0.00000
   1572       4.3950      0.00000
   1573       4.4056      0.00000
   1574       4.4122      0.00000
   1575       4.4202      0.00000
   1576       4.4499      0.00000
   1577       4.4815      0.00000
   1578       4.5609      0.00000
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   1580       4.6208      0.00000
   1581       4.6564      0.00000
   1582       4.6929      0.00000
   1583       4.7000      0.00000
   1584       4.7143      0.00000
   1585       4.7614      0.00000
   1586       4.7865      0.00000
   1587       4.8256      0.00000
   1588       4.8702      0.00000
   1589       4.9317      0.00000
   1590       4.9891      0.00000
   1591       5.0390      0.00000
   1592       5.0923      0.00000
   1593       5.1092      0.00000
   1594       5.1666      0.00000
   1595       5.1778      0.00000
   1596       5.2298      0.00000
   1597       5.3923      0.00000
   1598       5.4154      0.00000
   1599       5.4334      0.00000
   1600       5.4600      0.00000
   1601       5.4836      0.00000
   1602       5.5200      0.00000
   1603       5.5602      0.00000
   1604       5.6878      0.00000
   1605       5.7307      0.00000
   1606       5.7444      0.00000
   1607       5.7495      0.00000
   1608       5.7701      0.00000
   1609       5.8060      0.00000
   1610       5.8542      0.00000
   1611       5.9086      0.00000
   1612       5.9812      0.00000
   1613       6.0164      0.00000
   1614       6.0551      0.00000
   1615       6.1101      0.00000
   1616       6.1720      0.00000
   1617       6.1918      0.00000
   1618       6.2151      0.00000
   1619       6.2590      0.00000
   1620       6.2978      0.00000
   1621       6.3397      0.00000
   1622       6.4073      0.00000
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   1624       6.4329      0.00000
   1625       6.4650      0.00000
   1626       6.4712      0.00000
   1627       6.5131      0.00000
   1628       6.5369      0.00000
   1629       6.5507      0.00000
   1630       6.5616      0.00000
   1631       6.5839      0.00000
   1632       6.5961      0.00000
   1633       6.6150      0.00000
   1634       6.6352      0.00000
   1635       6.7020      0.00000
   1636       6.7213      0.00000
   1637       6.7537      0.00000
   1638       6.7578      0.00000
   1639       6.7732      0.00000
   1640       6.8017      0.00000
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   1730       8.3389      0.00000

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   1552       4.2789      0.00000
   1553       4.2808      0.00000
   1554       4.2837      0.00000
   1555       4.2886      0.00000
   1556       4.2919      0.00000
   1557       4.2973      0.00000
   1558       4.3014      0.00000
   1559       4.3033      0.00000
   1560       4.3099      0.00000
   1561       4.3132      0.00000
   1562       4.3174      0.00000
   1563       4.3239      0.00000
   1564       4.3242      0.00000
   1565       4.3318      0.00000
   1566       4.3390      0.00000
   1567       4.3465      0.00000
   1568       4.3468      0.00000
   1569       4.3556      0.00000
   1570       4.3649      0.00000
   1571       4.3679      0.00000
   1572       4.3752      0.00000
   1573       4.3905      0.00000
   1574       4.3931      0.00000
   1575       4.4068      0.00000
   1576       4.4354      0.00000
   1577       4.4939      0.00000
   1578       4.5028      0.00000
   1579       4.5271      0.00000
   1580       4.6178      0.00000
   1581       4.6255      0.00000
   1582       4.6430      0.00000
   1583       4.6659      0.00000
   1584       4.6935      0.00000
   1585       4.7333      0.00000
   1586       4.7596      0.00000
   1587       4.8028      0.00000
   1588       4.8281      0.00000
   1589       4.8770      0.00000
   1590       4.9555      0.00000
   1591       4.9949      0.00000
   1592       5.0531      0.00000
   1593       5.1201      0.00000
   1594       5.1308      0.00000
   1595       5.1357      0.00000
   1596       5.1705      0.00000
   1597       5.3583      0.00000
   1598       5.3976      0.00000
   1599       5.4239      0.00000
   1600       5.4756      0.00000
   1601       5.5030      0.00000
   1602       5.5064      0.00000
   1603       5.5399      0.00000
   1604       5.6498      0.00000
   1605       5.6787      0.00000
   1606       5.7471      0.00000
   1607       5.7618      0.00000
   1608       5.7620      0.00000
   1609       5.8044      0.00000
   1610       5.8448      0.00000
   1611       5.9111      0.00000
   1612       5.9228      0.00000
   1613       5.9975      0.00000
   1614       6.0168      0.00000
   1615       6.1069      0.00000
   1616       6.1505      0.00000
   1617       6.1870      0.00000
   1618       6.2092      0.00000
   1619       6.2565      0.00000
   1620       6.3298      0.00000
   1621       6.3336      0.00000
   1622       6.4081      0.00000
   1623       6.4321      0.00000
   1624       6.4554      0.00000
   1625       6.4829      0.00000
   1626       6.4892      0.00000
   1627       6.5041      0.00000
   1628       6.5250      0.00000
   1629       6.5468      0.00000
   1630       6.5622      0.00000
   1631       6.5985      0.00000
   1632       6.6129      0.00000
   1633       6.6365      0.00000
   1634       6.6597      0.00000
   1635       6.6768      0.00000
   1636       6.7094      0.00000
   1637       6.7166      0.00000
   1638       6.7528      0.00000
   1639       6.7736      0.00000
   1640       6.7960      0.00000
   1641       6.8080      0.00000
   1642       6.8261      0.00000
   1643       6.8368      0.00000
   1644       6.8542      0.00000
   1645       6.8757      0.00000
   1646       6.8825      0.00000
   1647       6.9087      0.00000
   1648       6.9267      0.00000
   1649       6.9330      0.00000
   1650       6.9547      0.00000
   1651       6.9679      0.00000
   1652       6.9830      0.00000
   1653       6.9945      0.00000
   1654       7.0005      0.00000
   1655       7.0143      0.00000
   1656       7.0346      0.00000
   1657       7.0406      0.00000
   1658       7.0439      0.00000
   1659       7.0519      0.00000
   1660       7.0595      0.00000
   1661       7.0762      0.00000
   1662       7.0839      0.00000
   1663       7.0941      0.00000
   1664       7.1099      0.00000
   1665       7.1181      0.00000
   1666       7.1247      0.00000
   1667       7.1417      0.00000
   1668       7.1529      0.00000
   1669       7.1759      0.00000
   1670       7.1978      0.00000
   1671       7.2056      0.00000
   1672       7.2232      0.00000
   1673       7.2432      0.00000
   1674       7.2450      0.00000
   1675       7.2547      0.00000
   1676       7.2731      0.00000
   1677       7.2862      0.00000
   1678       7.2908      0.00000
   1679       7.3059      0.00000
   1680       7.3205      0.00000
   1681       7.3207      0.00000
   1682       7.3379      0.00000
   1683       7.3448      0.00000
   1684       7.3479      0.00000
   1685       7.3645      0.00000
   1686       7.3729      0.00000
   1687       7.3778      0.00000
   1688       7.3952      0.00000
   1689       7.4120      0.00000
   1690       7.4195      0.00000
   1691       7.4315      0.00000
   1692       7.4476      0.00000
   1693       7.4629      0.00000
   1694       7.4883      0.00000
   1695       7.5106      0.00000
   1696       7.5201      0.00000
   1697       7.5512      0.00000
   1698       7.5764      0.00000
   1699       7.6105      0.00000
   1700       7.6289      0.00000
   1701       7.6554      0.00000
   1702       7.6780      0.00000
   1703       7.6945      0.00000
   1704       7.7167      0.00000
   1705       7.7273      0.00000
   1706       7.7538      0.00000
   1707       7.7695      0.00000
   1708       7.7809      0.00000
   1709       7.7947      0.00000
   1710       7.8066      0.00000
   1711       7.8216      0.00000
   1712       7.8450      0.00000
   1713       7.8736      0.00000
   1714       7.8889      0.00000
   1715       7.9092      0.00000
   1716       7.9192      0.00000
   1717       7.9418      0.00000
   1718       7.9483      0.00000
   1719       7.9560      0.00000
   1720       7.9952      0.00000
   1721       8.0144      0.00000
   1722       8.0378      0.00000
   1723       8.0505      0.00000
   1724       8.0853      0.00000
   1725       8.1272      0.00000
   1726       8.1331      0.00000
   1727       8.1722      0.00000
   1728       8.2006      0.00000
   1729       8.2280      0.00000
   1730       8.2588      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
-49.794   0.014   0.009   6.340  -0.006  -0.004  -0.003   0.007
  0.014 -49.802   0.012  -0.006   6.343  -0.005  -0.002   0.004
  0.009   0.012 -49.792  -0.004  -0.005   6.339  -0.009   0.025
  6.340  -0.006  -0.004   4.599   0.001   0.001   0.000   0.000
 -0.006   6.343  -0.005   0.001   4.599   0.001  -0.000   0.000
 -0.004  -0.005   6.339   0.001   0.001   4.599   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.025   0.000   0.000  -0.000 -10.953  45.566
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-49.795   0.014   0.009   6.340  -0.005  -0.004  -0.003   0.007
  0.014 -49.803   0.013  -0.005   6.343  -0.005  -0.002   0.005
  0.009   0.013 -49.795  -0.004  -0.005   6.340  -0.009   0.023
  6.340  -0.005  -0.004   4.598   0.001   0.001   0.000   0.000
 -0.005   6.343  -0.005   0.001   4.598   0.001  -0.000   0.000
 -0.004  -0.005   6.340   0.001   0.001   4.598   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.005   0.023   0.000   0.000  -0.000 -10.953  45.566
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.001   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.020
 -0.001  -0.005  -0.001   0.006   0.058   0.005   0.000   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.012  -0.005  -0.013  -0.010   0.023
 -0.001  -0.001  -0.001   0.002   0.000   0.013   0.800   0.012   0.009   0.015  -0.007   0.012   0.004
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.012   0.009   0.000   0.015   0.005   0.002   0.005  -0.000
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.013  -0.007  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.012   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.020  -0.000   0.023   0.004   0.000  -0.000   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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   6.279
    2        0.137   6.089   0.056   6.282
    3        0.138   6.090   0.056   6.284
    4        0.136   6.087   0.055   6.279
    5        0.138   6.091   0.057   6.287
    6        0.136   6.087   0.055   6.278
    7        0.138   6.090   0.057   6.286
    8        0.139   6.091   0.057   6.287
    9        2.033   5.861   0.264   8.159
   10        2.032   5.860   0.261   8.153
   11        2.033   5.861   0.263   8.157
   12        2.033   5.861   0.264   8.157
   13        2.033   5.861   0.263   8.157
   14        2.033   5.861   0.263   8.157
   15        2.033   5.861   0.263   8.157
   16        2.033   5.861   0.262   8.156
   17        2.032   5.861   0.263   8.157
   18        2.033   5.862   0.265   8.159
   19        2.033   5.863   0.268   8.163
   20        2.033   5.861   0.264   8.158
   21        2.033   5.862   0.264   8.159
   22        2.032   5.861   0.263   8.157
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.266   8.161
   25        2.032   5.861   0.261   8.154
   26        2.032   5.861   0.263   8.157
   27        2.032   5.861   0.263   8.157
   28        2.032   5.861   0.262   8.155
   29        2.033   5.862   0.268   8.163
   30        2.032   5.861   0.263   8.157
   31        2.032   5.862   0.266   8.160
   32        2.032   5.861   0.264   8.158
   33        2.035   5.867   0.281   8.183
   34        2.035   5.867   0.279   8.181
   35        2.036   5.868   0.283   8.186
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.283   8.186
   38        2.036   5.867   0.282   8.185
   39        2.036   5.867   0.283   8.186
   40        2.036   5.867   0.280   8.183
   41        2.035   5.866   0.282   8.183
   42        2.036   5.867   0.289   8.192
   43        2.036   5.868   0.291   8.194
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.292   8.197
   46        2.035   5.867   0.283   8.185
   47        2.036   5.868   0.290   8.194
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.286   8.189
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.292   8.197
   52        2.035   5.867   0.282   8.184
   53        2.037   5.868   0.292   8.198
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.284   8.187
   56        2.037   5.868   0.291   8.196
   57        2.037   5.868   0.292   8.197
   58        2.036   5.866   0.285   8.187
   59        2.037   5.868   0.289   8.194
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.291   8.196
   62        2.037   5.868   0.291   8.195
   63        2.038   5.869   0.297   8.205
   64        2.037   5.868   0.289   8.193
   65        0.330   6.407   5.829  12.566
   66        0.329   6.403   5.823  12.555
   67        0.331   6.407   5.828  12.566
   68        0.329   6.405   5.828  12.562
   69        0.330   6.407   5.828  12.565
   70        0.321   6.392   5.850  12.562
   71        0.330   6.406   5.831  12.567
   72        0.322   6.395   5.855  12.572
   73        0.316   6.382   5.836  12.534
   74        0.330   6.407   5.820  12.557
   75        0.323   6.396   5.851  12.570
   76        0.328   6.402   5.804  12.534
   77        0.330   6.409   5.822  12.561
   78        0.329   6.404   5.805  12.537
   79        0.329   6.404   5.800  12.532
   80        0.330   6.408   5.821  12.560
   81        0.325   6.402   5.846  12.573
   82        0.331   6.410   5.825  12.566
   83        0.331   6.411   5.825  12.567
   84        0.331   6.412   5.825  12.568
   85        0.332   6.413   5.831  12.577
   86        0.335   6.419   5.853  12.607
   87        0.335   6.419   5.855  12.609
   88        0.333   6.413   5.832  12.578
   89        0.337   6.423   5.861  12.620
   90        0.333   6.415   5.834  12.582
   91        0.333   6.414   5.835  12.582
   92        0.335   6.419   5.854  12.608
   93        0.331   6.408   5.858  12.597
   94        0.331   6.408   5.852  12.591
   95        0.328   6.403   5.865  12.595
   96        0.331   6.409   5.858  12.598
   97        0.330   6.408   5.801  12.540
   98        0.315   6.377   5.821  12.513
   99        0.331   6.409   5.801  12.541
  100        0.320   6.390   5.833  12.543
  101        0.331   6.409   5.801  12.542
  102        0.330   6.407   5.801  12.538
  103        0.331   6.409   5.802  12.542
  104        0.331   6.409   5.802  12.541
  105        0.331   6.410   5.825  12.566
  106        0.326   6.404   5.841  12.571
  107        0.331   6.411   5.826  12.568
  108        0.331   6.411   5.826  12.568
  109        0.329   6.404   5.827  12.560
  110        0.323   6.393   5.801  12.518
  111        0.325   6.396   5.802  12.523
  112        0.328   6.402   5.826  12.556
  113        0.327   6.401   5.805  12.533
  114        0.330   6.406   5.830  12.565
  115        0.329   6.405   5.827  12.562
  116        0.324   6.394   5.806  12.524
  117        0.331   6.409   5.858  12.598
  118        0.327   6.400   5.848  12.575
  119        0.332   6.409   5.852  12.592
  120        0.329   6.405   5.859  12.594
  121        0.332   6.410   5.852  12.595
  122        0.331   6.408   5.861  12.599
  123        0.334   6.415   5.861  12.610
  124        0.333   6.412   5.855  12.600
  125        0.333   6.413   5.869  12.614
  126        0.332   6.412   5.867  12.612
  127        0.332   6.413   5.869  12.614
  128        0.336   6.420   5.876  12.632
  129        0.354   0.448   0.000   0.801
  130        0.353   0.446   0.000   0.799
  131        0.353   0.447   0.000   0.800
  132        0.353   0.446   0.000   0.799
  133        0.354   0.448   0.000   0.802
  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   0.798
  137        0.351   0.439   0.000   0.789
  138        0.350   0.438   0.000   0.789
  139        0.351   0.440   0.000   0.790
  140        0.351   0.439   0.000   0.789
  141        0.351   0.438   0.000   0.789
  142        0.350   0.436   0.000   0.786
  143        0.351   0.439   0.000   0.789
  144        0.351   0.439   0.000   0.790
  145        0.352   0.444   0.000   0.797
  146        0.353   0.446   0.000   0.798
  147        0.353   0.444   0.000   0.797
  148        0.353   0.446   0.000   0.798
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.352   0.443   0.000   0.795
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.797
  154        0.353   0.447   0.000   0.800
  155        0.353   0.447   0.000   0.800
  156        0.354   0.448   0.000   0.802
  157        0.354   0.448   0.000   0.801
  158        0.353   0.447   0.000   0.800
  159        1.548   3.414   0.000   4.962
  160        1.548   3.413   0.000   4.961
  161        1.548   3.414   0.000   4.962
  162        1.548   3.414   0.000   4.961
  163        1.548   3.415   0.000   4.963
  164        1.548   3.415   0.000   4.963
  165        1.548   3.416   0.000   4.964
  166        1.548   3.417   0.000   4.965
  167        1.553   3.427   0.000   4.980
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.980
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.430   0.000   4.984
  174        1.553   3.428   0.000   4.980
  175        1.569   3.443   0.000   5.012
  176        1.570   3.446   0.000   5.017
  177        1.570   3.446   0.000   5.016
  178        1.570   3.447   0.000   5.017
  179        1.569   3.446   0.000   5.016
  180        1.570   3.447   0.000   5.017
  181        1.569   3.449   0.000   5.018
  182        1.571   3.447   0.000   5.018
  183        1.557   3.515   0.000   5.072
  184        1.558   3.522   0.000   5.079
  185        1.557   3.520   0.000   5.077
  186        1.558   3.522   0.000   5.079
  187        1.558   3.521   0.000   5.079
  188        1.558   3.522   0.000   5.080
  189        1.558   3.522   0.000   5.079
  190        1.558   3.522   0.000   5.080
  191        1.562   3.452   0.000   5.014
  192        1.561   3.443   0.000   5.004
  193        1.562   3.451   0.000   5.013
  194        1.562   3.450   0.000   5.012
  195        1.562   3.452   0.000   5.013
  196        1.562   3.449   0.000   5.011
  197        1.562   3.454   0.000   5.016
  198        1.562   3.450   0.000   5.012
  199        1.556   3.517   0.000   5.074
  200        1.556   3.512   0.000   5.068
  201        1.557   3.517   0.000   5.073
  202        1.556   3.516   0.000   5.072
  203        1.557   3.518   0.000   5.074
  204        1.556   3.516   0.000   5.073
  205        1.556   3.517   0.000   5.074
  206        1.557   3.517   0.000   5.073
  207        1.558   3.520   0.000   5.077
  208        1.557   3.517   0.000   5.074
  209        1.558   3.518   0.000   5.076
  210        1.558   3.520   0.000   5.078
  211        1.558   3.521   0.000   5.078
  212        1.558   3.520   0.000   5.079
  213        1.558   3.521   0.000   5.080
  214        1.558   3.520   0.000   5.077
  215        1.569   3.473   0.000   5.043
  216        1.557   3.519   0.000   5.076
  217        1.570   3.474   0.000   5.044
  218        1.557   3.521   0.000   5.078
  219        1.557   3.521   0.000   5.078
  220        1.557   3.522   0.000   5.079
  221        1.557   3.523   0.000   5.080
  222        1.557   3.521   0.000   5.078
  223        1.556   3.516   0.000   5.073
  224        1.556   3.516   0.000   5.072
  225        1.556   3.517   0.000   5.073
  226        1.556   3.516   0.000   5.072
  227        1.556   3.515   0.000   5.072
  228        1.556   3.515   0.000   5.071
  229        1.556   3.515   0.000   5.071
  230        1.556   3.516   0.000   5.072
  231        1.556   3.517   0.000   5.073
  232        1.557   3.517   0.000   5.074
  233        1.557   3.518   0.000   5.075
  234        1.556   3.517   0.000   5.073
  235        1.570   3.478   0.000   5.048
  236        1.556   3.516   0.000   5.072
  237        1.569   3.478   0.000   5.047
  238        1.557   3.517   0.000   5.074
  239        1.570   3.446   0.000   5.017
  240        1.563   3.453   0.000   5.016
  241        1.563   3.454   0.000   5.017
  242        1.570   3.446   0.000   5.017
  243        1.564   3.458   0.000   5.021
  244        1.571   3.448   0.000   5.018
  245        1.570   3.447   0.000   5.018
  246        1.563   3.454   0.000   5.017
  247        1.557   3.524   0.000   5.081
  248        1.557   3.522   0.000   5.080
  249        1.557   3.524   0.000   5.082
  250        1.557   3.522   0.000   5.080
  251        1.558   3.525   0.000   5.083
  252        1.557   3.522   0.000   5.079
  253        1.557   3.523   0.000   5.080
  254        1.557   3.522   0.000   5.079
  255        1.567   3.445   0.000   5.012
  256        1.561   3.451   0.000   5.012
  257        1.561   3.453   0.000   5.014
  258        1.567   3.444   0.000   5.011
  259        1.561   3.453   0.000   5.015
  260        1.567   3.444   0.000   5.011
  261        1.567   3.450   0.000   5.018
  262        1.561   3.453   0.000   5.014
  263        1.556   3.518   0.000   5.075
  264        1.556   3.517   0.000   5.073
  265        1.556   3.519   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.073
  268        1.557   3.517   0.000   5.073
  269        1.557   3.521   0.000   5.078
  270        1.557   3.517   0.000   5.074
  271        1.557   3.524   0.000   5.081
  272        1.557   3.523   0.000   5.080
  273        1.557   3.522   0.000   5.079
  274        1.557   3.523   0.000   5.080
  275        1.557   3.523   0.000   5.080
  276        1.557   3.523   0.000   5.080
  277        1.557   3.523   0.000   5.080
  278        1.557   3.522   0.000   5.079
  279        1.562   3.448   0.000   5.010
  280        1.557   3.453   0.000   5.011
  281        1.557   3.455   0.000   5.012
  282        1.562   3.447   0.000   5.009
  283        1.557   3.456   0.000   5.014
  284        1.562   3.448   0.000   5.010
  285        1.563   3.453   0.000   5.016
  286        1.557   3.455   0.000   5.012
  287        1.568   3.439   0.000   5.008
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.440   0.000   5.008
  291        1.568   3.440   0.000   5.008
  292        1.568   3.440   0.000   5.008
  293        1.567   3.439   0.000   5.006
  294        1.568   3.439   0.000   5.007
  295        1.556   3.513   0.000   5.069
  296        1.557   3.512   0.000   5.068
  297        1.556   3.512   0.000   5.068
  298        1.557   3.513   0.000   5.070
  299        1.557   3.512   0.000   5.069
  300        1.557   3.512   0.000   5.069
  301        1.557   3.513   0.000   5.070
  302        1.557   3.512   0.000   5.069
  303        1.557   3.521   0.000   5.078
  304        1.557   3.521   0.000   5.078
  305        1.556   3.521   0.000   5.077
  306        1.557   3.523   0.000   5.080
  307        1.557   3.525   0.000   5.082
  308        1.557   3.524   0.000   5.082
  309        1.557   3.525   0.000   5.082
  310        1.557   3.522   0.000   5.079
  311        1.557   3.453   0.000   5.010
  312        1.557   3.450   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.556   3.453   0.000   5.009
  317        1.557   3.459   0.000   5.016
  318        1.557   3.453   0.000   5.010
  319        1.568   3.442   0.000   5.010
  320        1.569   3.441   0.000   5.010
  321        1.568   3.445   0.000   5.013
  322        1.568   3.441   0.000   5.009
  323        1.569   3.442   0.000   5.010
  324        1.568   3.441   0.000   5.010
  325        1.568   3.443   0.000   5.011
  326        1.569   3.444   0.000   5.013
  327        1.557   3.512   0.000   5.069
  328        1.557   3.509   0.000   5.066
  329        1.557   3.513   0.000   5.071
  330        1.557   3.510   0.000   5.067
  331        1.557   3.515   0.000   5.073
  332        1.557   3.514   0.000   5.071
  333        1.557   3.513   0.000   5.070
  334        1.557   3.513   0.000   5.071
  335        1.569   3.474   0.000   5.042
  336        1.557   3.522   0.000   5.079
  337        1.570   3.480   0.000   5.050
  338        1.557   3.522   0.000   5.080
  339        1.557   3.522   0.000   5.079
  340        1.557   3.522   0.000   5.079
  341        1.557   3.522   0.000   5.080
  342        1.557   3.523   0.000   5.080
  343        1.552   3.511   0.000   5.063
  344        1.552   3.510   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.064
  347        1.552   3.511   0.000   5.063
  348        1.551   3.510   0.000   5.061
  349        1.552   3.513   0.000   5.065
  350        1.552   3.514   0.000   5.065
  351        1.557   3.511   0.000   5.068
  352        1.556   3.505   0.000   5.061
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.510   0.000   5.067
  357        1.557   3.511   0.000   5.068
  358        1.557   3.510   0.000   5.067
  359        1.557   3.512   0.000   5.068
  360        1.557   3.513   0.000   5.070
  361        1.557   3.513   0.000   5.070
  362        1.557   3.512   0.000   5.069
  363        1.569   3.469   0.000   5.039
  364        1.557   3.512   0.000   5.069
  365        1.570   3.471   0.000   5.041
  366        1.557   3.513   0.000   5.070
  367        2.261   6.288   2.004  10.554
  368        2.262   6.290   2.009  10.562
--------------------------------------------------
tot        475.4941538.340 393.3402407.175
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.002  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.003
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.001  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.002
   19        0.000   0.000   0.001   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.003
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.002   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.006
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.001  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.010  -0.013
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.010  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.713   3.796
   66        0.014   0.069   3.723   3.806
   67        0.014   0.070   3.716   3.800
   68        0.014   0.070   3.717   3.801
   69        0.014   0.070   3.716   3.800
   70        0.016   0.066   3.652   3.734
   71        0.014   0.070   3.711   3.795
   72        0.016   0.067   3.645   3.728
   73        0.019   0.071   3.725   3.816
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.662   3.746
   76        0.017   0.076   3.813   3.906
   77        0.015   0.071   3.737   3.822
   78        0.017   0.076   3.814   3.907
   79        0.017   0.076   3.817   3.911
   80        0.015   0.071   3.737   3.823
   81        0.016   0.068   3.674   3.758
   82        0.014   0.070   3.731   3.815
   83        0.014   0.070   3.731   3.816
   84        0.014   0.071   3.730   3.815
   85        0.016   0.073   3.722   3.811
   86        0.012   0.066   3.627   3.705
   87        0.012   0.066   3.630   3.708
   88        0.016   0.073   3.719   3.808
   89        0.012   0.066   3.617   3.695
   90        0.015   0.073   3.716   3.805
   91        0.015   0.073   3.711   3.799
   92        0.012   0.066   3.627   3.704
   93        0.015   0.068   3.614   3.697
   94        0.015   0.068   3.617   3.700
   95        0.016   0.066   3.574   3.656
   96        0.015   0.068   3.608   3.691
   97       -0.017  -0.078  -3.821  -3.916
   98       -0.020  -0.071  -3.747  -3.838
   99       -0.017  -0.078  -3.822  -3.917
  100       -0.019  -0.074  -3.739  -3.832
  101       -0.017  -0.078  -3.822  -3.918
  102       -0.017  -0.078  -3.820  -3.916
  103       -0.017  -0.078  -3.821  -3.916
  104       -0.017  -0.078  -3.821  -3.917
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.068  -3.687  -3.772
  107       -0.014  -0.070  -3.724  -3.808
  108       -0.014  -0.070  -3.724  -3.809
  109       -0.015  -0.070  -3.717  -3.803
  110       -0.019  -0.077  -3.812  -3.907
  111       -0.019  -0.077  -3.813  -3.909
  112       -0.015  -0.070  -3.716  -3.801
  113       -0.019  -0.078  -3.809  -3.906
  114       -0.015  -0.071  -3.712  -3.798
  115       -0.015  -0.071  -3.715  -3.801
  116       -0.019  -0.077  -3.808  -3.904
  117       -0.015  -0.067  -3.605  -3.687
  118       -0.015  -0.066  -3.624  -3.706
  119       -0.015  -0.068  -3.627  -3.710
  120       -0.015  -0.066  -3.596  -3.678
  121       -0.015  -0.068  -3.625  -3.709
  122       -0.015  -0.067  -3.596  -3.678
  123       -0.015  -0.068  -3.596  -3.679
  124       -0.015  -0.068  -3.615  -3.699
  125       -0.012  -0.063  -3.551  -3.626
  126       -0.012  -0.063  -3.553  -3.629
  127       -0.012  -0.063  -3.551  -3.627
  128       -0.013  -0.064  -3.529  -3.606
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.001
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.000   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.001
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.001
  151        0.001   0.001   0.000   0.001
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000  -0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.016   0.000   0.016
  176        0.000   0.014   0.000   0.014
  177        0.000   0.021   0.000   0.021
  178       -0.000   0.007   0.000   0.007
  179       -0.000   0.018   0.000   0.017
  180       -0.000   0.010   0.000   0.010
  181       -0.001   0.010   0.000   0.010
  182       -0.000   0.017   0.000   0.017
  183       -0.006  -0.159   0.000  -0.165
  184       -0.007  -0.170   0.000  -0.177
  185       -0.006  -0.161   0.000  -0.167
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.167   0.000  -0.174
  188       -0.007  -0.168   0.000  -0.175
  189       -0.007  -0.168   0.000  -0.175
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.317
  192       -0.012  -0.304   0.000  -0.316
  193       -0.013  -0.308   0.000  -0.321
  194       -0.012  -0.301   0.000  -0.312
  195       -0.013  -0.309   0.000  -0.321
  196       -0.012  -0.308   0.000  -0.320
  197       -0.012  -0.304   0.000  -0.317
  198       -0.013  -0.311   0.000  -0.324
  199        0.007   0.158   0.000   0.165
  200        0.007   0.161   0.000   0.168
  201        0.007   0.161   0.000   0.168
  202        0.007   0.158   0.000   0.165
  203        0.007   0.161   0.000   0.168
  204        0.006   0.156   0.000   0.163
  205        0.007   0.159   0.000   0.165
  206        0.006   0.161   0.000   0.167
  207        0.007   0.169   0.000   0.175
  208        0.007   0.165   0.000   0.171
  209        0.006   0.165   0.000   0.171
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.176   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.165   0.000   0.171
  215        0.006   0.099   0.000   0.106
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.093   0.000  -0.099
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.153   0.000  -0.159
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.154   0.000  -0.161
  224        0.006   0.151   0.000   0.157
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.154   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.153   0.000  -0.160
  229       -0.006  -0.160   0.000  -0.167
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.159
  232        0.006   0.159   0.000   0.166
  233        0.006   0.158   0.000   0.165
  234        0.006   0.152   0.000   0.159
  235        0.006   0.089   0.000   0.095
  236        0.006   0.153   0.000   0.160
  237        0.006   0.088   0.000   0.095
  238        0.006   0.159   0.000   0.165
  239       -0.000  -0.005   0.000  -0.005
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242       -0.000  -0.003   0.000  -0.003
  243       -0.013  -0.318   0.000  -0.331
  244       -0.000  -0.004   0.000  -0.004
  245       -0.000  -0.005   0.000  -0.005
  246       -0.013  -0.319   0.000  -0.332
  247        0.007   0.154   0.000   0.161
  248        0.006   0.153   0.000   0.159
  249        0.006   0.148   0.000   0.154
  250        0.007   0.160   0.000   0.167
  251        0.006   0.155   0.000   0.162
  252        0.007   0.160   0.000   0.167
  253        0.007   0.160   0.000   0.167
  254        0.006   0.154   0.000   0.160
  255        0.000   0.006   0.000   0.006
  256        0.013   0.304   0.000   0.316
  257        0.012   0.303   0.000   0.316
  258        0.000   0.004   0.000   0.004
  259        0.012   0.293   0.000   0.305
  260        0.000   0.001   0.000   0.001
  261        0.000   0.002   0.000   0.002
  262        0.012   0.302   0.000   0.315
  263       -0.007  -0.160   0.000  -0.167
  264       -0.006  -0.151   0.000  -0.158
  265       -0.006  -0.148   0.000  -0.154
  266       -0.007  -0.161   0.000  -0.168
  267       -0.006  -0.152   0.000  -0.158
  268       -0.007  -0.164   0.000  -0.171
  269       -0.007  -0.161   0.000  -0.168
  270       -0.006  -0.154   0.000  -0.160
  271        0.007   0.160   0.000   0.166
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.154   0.000  -0.160
  276        0.007   0.158   0.000   0.165
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.155   0.000  -0.161
  279        0.001   0.024   0.000   0.024
  280        0.013   0.306   0.000   0.318
  281        0.013   0.305   0.000   0.318
  282        0.001   0.025   0.000   0.025
  283        0.012   0.295   0.000   0.306
  284        0.001   0.025   0.000   0.026
  285        0.000   0.026   0.000   0.026
  286        0.013   0.302   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.014   0.000   0.014
  289        0.000   0.014   0.000   0.014
  290       -0.001  -0.008   0.000  -0.008
  291       -0.000   0.017   0.000   0.017
  292       -0.001  -0.011   0.000  -0.012
  293       -0.001  -0.040   0.000  -0.041
  294        0.000   0.016   0.000   0.016
  295        0.005   0.141   0.000   0.146
  296        0.006   0.157   0.000   0.164
  297        0.006   0.148   0.000   0.154
  298        0.006   0.159   0.000   0.166
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.159   0.000   0.165
  302        0.006   0.157   0.000   0.163
  303        0.006   0.153   0.000   0.159
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.151   0.000   0.157
  307        0.006   0.144   0.000   0.150
  308        0.006   0.150   0.000   0.157
  309        0.006   0.147   0.000   0.153
  310        0.006   0.146   0.000   0.152
  311       -0.012  -0.296   0.000  -0.308
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.291   0.000  -0.304
  317       -0.012  -0.293   0.000  -0.305
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.006   0.000   0.007
  320        0.001   0.011   0.000   0.012
  321        0.001   0.018   0.000   0.019
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.010   0.000   0.011
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.002   0.000  -0.002
  326        0.001   0.011   0.000   0.012
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.159   0.000  -0.165
  329       -0.007  -0.162   0.000  -0.169
  330       -0.006  -0.148   0.000  -0.154
  331       -0.007  -0.162   0.000  -0.169
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.160   0.000  -0.167
  335       -0.006  -0.081   0.000  -0.087
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.163
  339       -0.007  -0.162   0.000  -0.169
  340       -0.006  -0.157   0.000  -0.163
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.163   0.000  -0.170
  343        0.005   0.138   0.000   0.143
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.156
  346        0.005   0.138   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.138   0.000   0.143
  349        0.005   0.135   0.000   0.140
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.161   0.000  -0.167
  353       -0.007  -0.166   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.169   0.000  -0.176
  356       -0.007  -0.168   0.000  -0.174
  357       -0.007  -0.167   0.000  -0.173
  358       -0.007  -0.170   0.000  -0.176
  359        0.007   0.158   0.000   0.164
  360        0.007   0.160   0.000   0.166
  361        0.007   0.158   0.000   0.164
  362        0.007   0.159   0.000   0.166
  363        0.006   0.093   0.000   0.099
  364        0.007   0.159   0.000   0.166
  365        0.006   0.087   0.000   0.093
  366        0.007   0.159   0.000   0.165
  367        0.003   0.005   0.049   0.056
  368       -0.000  -0.000  -0.002  -0.002
--------------------------------------------------
tot         -0.001   0.006  -0.142  -0.137
 
    FORLOC:  cpu time    0.4729: real time    0.4728
    FORNL :  cpu time  764.5708: real time  764.6622
    STRESS:  cpu time  910.6046: real time  910.8123
    FORCOR:  cpu time    1.3208: real time    1.3274
    OFIELD:  cpu time    0.0030: real time    0.0024

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9109.28026  9109.28026  9109.28026
  Ewald  -56426.39343-56513.83823-57111.96771  -750.64180  -440.51564  -739.26189
  Hartree 41565.26706 41534.78853 40999.19539  -432.02743  -377.32984  -508.05266
  E(xc)  -15303.95389-15304.93599-15304.36383    -1.12614    -0.55502    -1.00275
  Local  -27278.12346-27160.32014-26041.48630  1172.07887   823.21098  1244.42599
  n-local -8773.32888 -8777.83370 -8773.78010     0.17907     3.29002     2.14620
  augment 12414.54324 12412.44151 12420.08199     1.05980    -1.43450    -1.74509
  Kinetic 44693.19389 44700.49614 44702.14307    10.23234    -5.67078     2.88171
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48478     0.07837    -0.89723    -0.24529     0.99523    -0.60849
  in kB       0.13382     0.02163    -0.24767    -0.06771     0.27472    -0.16797
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5804.15
      direct lattice vectors                 reciprocal lattice vectors
    17.981426213 -0.076307587 -0.098396784     0.055615639  0.000239825  0.000306959
    -0.076594414 17.932424825 -0.132876588     0.000238930  0.055768993  0.000413678
    -0.098784116 -0.133110083 18.001969782     0.000305753  0.000412954  0.055554208

  length of vectors
    17.981857341 17.933080689 18.002732921     0.055617003  0.055771039  0.055556584


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.619E+02 0.107E+03   -.157E+03 -.613E+02 -.107E+03   -.214E+01 -.662E+00 -.470E+00
   0.155E+03 0.547E+02 0.978E+02   -.154E+03 -.543E+02 -.957E+02   -.197E+01 -.405E+00 -.205E+01
   0.154E+03 0.600E+02 0.112E+03   -.152E+03 -.595E+02 -.110E+03   -.173E+01 -.520E+00 -.212E+01
   0.159E+03 0.669E+02 0.924E+02   -.157E+03 -.661E+02 -.919E+02   -.223E+01 -.853E+00 -.430E+00
   0.149E+03 0.565E+02 0.130E+03   -.147E+03 -.564E+02 -.128E+03   -.183E+01 -.170E+00 -.246E+01
   0.155E+03 0.678E+02 0.715E+02   -.153E+03 -.670E+02 -.708E+02   -.259E+01 -.885E+00 -.744E+00
   0.158E+03 0.626E+02 0.127E+03   -.156E+03 -.620E+02 -.127E+03   -.229E+01 -.556E+00 -.553E+00
   0.150E+03 0.704E+02 0.712E+02   -.148E+03 -.696E+02 -.689E+02   -.209E+01 -.722E+00 -.229E+01
   -.726E+02 -.634E+02 0.162E+03   0.712E+02 0.618E+02 -.159E+03   0.140E+01 0.164E+01 -.238E+01
   -.694E+02 -.655E+02 0.955E+02   0.679E+02 0.636E+02 -.930E+02   0.152E+01 0.181E+01 -.242E+01
   -.777E+02 -.682E+02 0.157E+03   0.763E+02 0.666E+02 -.155E+03   0.146E+01 0.158E+01 -.224E+01
   -.738E+02 -.869E+02 0.971E+02   0.723E+02 0.851E+02 -.945E+02   0.151E+01 0.184E+01 -.252E+01
   -.998E+02 -.610E+02 0.139E+03   0.985E+02 0.593E+02 -.137E+03   0.144E+01 0.164E+01 -.230E+01
   -.101E+03 -.630E+02 0.123E+03   0.999E+02 0.613E+02 -.121E+03   0.148E+01 0.167E+01 -.239E+01
   -.960E+02 -.710E+02 0.143E+03   0.945E+02 0.694E+02 -.140E+03   0.145E+01 0.171E+01 -.243E+01
   -.976E+02 -.694E+02 0.121E+03   0.961E+02 0.678E+02 -.118E+03   0.150E+01 0.162E+01 -.225E+01
   -.947E+02 0.161E+03 -.113E+03   0.933E+02 -.159E+03 0.112E+03   0.127E+01 -.184E+01 0.131E+01
   -.122E+03 0.126E+03 -.661E+02   0.121E+03 -.124E+03 0.649E+02   0.110E+01 -.228E+01 0.122E+01
   -.909E+02 0.173E+03 -.108E+03   0.896E+02 -.172E+03 0.107E+03   0.125E+01 -.181E+01 0.107E+01
   -.122E+03 0.133E+03 -.678E+02   0.121E+03 -.130E+03 0.664E+02   0.117E+01 -.238E+01 0.134E+01
   -.141E+03 0.127E+03 -.849E+02   0.140E+03 -.125E+03 0.839E+02   0.113E+01 -.228E+01 0.118E+01
   -.135E+03 0.130E+03 -.743E+02   0.134E+03 -.128E+03 0.729E+02   0.116E+01 -.231E+01 0.130E+01
   -.147E+03 0.134E+03 -.865E+02   0.146E+03 -.132E+03 0.853E+02   0.112E+01 -.236E+01 0.127E+01
   -.138E+03 0.129E+03 -.700E+02   0.137E+03 -.127E+03 0.687E+02   0.114E+01 -.233E+01 0.119E+01
   0.168E+03 -.395E+02 -.139E+03   -.166E+03 0.378E+02 0.138E+03   -.201E+01 0.161E+01 0.110E+01
   0.162E+03 -.358E+02 -.127E+03   -.160E+03 0.342E+02 0.126E+03   -.200E+01 0.152E+01 0.119E+01
   0.170E+03 -.454E+02 -.141E+03   -.168E+03 0.439E+02 0.140E+03   -.196E+01 0.157E+01 0.116E+01
   0.167E+03 -.453E+02 -.127E+03   -.165E+03 0.438E+02 0.125E+03   -.204E+01 0.159E+01 0.114E+01
   0.143E+03 -.586E+02 -.166E+03   -.141E+03 0.576E+02 0.165E+03   -.217E+01 0.103E+01 0.977E+00
   0.167E+03 -.377E+02 -.118E+03   -.164E+03 0.361E+02 0.116E+03   -.209E+01 0.159E+01 0.115E+01
   0.138E+03 -.785E+02 -.160E+03   -.136E+03 0.776E+02 0.160E+03   -.217E+01 0.101E+01 0.949E+00
   0.162E+03 -.411E+02 -.123E+03   -.160E+03 0.396E+02 0.122E+03   -.204E+01 0.151E+01 0.120E+01
   0.120E+03 0.857E+02 0.101E+03   -.119E+03 -.843E+02 -.100E+03   -.823E+00 -.142E+01 -.114E+01
   0.654E+02 0.961E+02 0.954E+02   -.641E+02 -.949E+02 -.943E+02   -.134E+01 -.123E+01 -.116E+01
   0.117E+03 0.744E+02 0.106E+03   -.117E+03 -.731E+02 -.105E+03   -.739E+00 -.131E+01 -.978E+00
   0.668E+02 0.916E+02 0.914E+02   -.653E+02 -.902E+02 -.902E+02   -.147E+01 -.136E+01 -.123E+01
   0.302E+02 0.966E+02 0.890E+02   -.287E+02 -.954E+02 -.878E+02   -.150E+01 -.126E+01 -.114E+01
   0.525E+02 0.978E+02 0.934E+02   -.509E+02 -.965E+02 -.922E+02   -.156E+01 -.133E+01 -.124E+01
   0.334E+02 0.859E+02 0.934E+02   -.318E+02 -.844E+02 -.921E+02   -.165E+01 -.141E+01 -.127E+01
   0.509E+02 0.889E+02 0.908E+02   -.494E+02 -.876E+02 -.898E+02   -.144E+01 -.122E+01 -.116E+01
   -.742E+02 -.186E+03 0.114E+03   0.728E+02 0.185E+03 -.113E+03   0.142E+01 0.108E+01 -.117E+01
   -.828E+02 -.188E+03 0.125E+03   0.816E+02 0.187E+03 -.124E+03   0.111E+01 0.167E+01 -.979E+00
   -.636E+02 -.186E+03 0.122E+03   0.624E+02 0.185E+03 -.121E+03   0.120E+01 0.182E+01 -.105E+01
   -.863E+02 -.187E+03 0.119E+03   0.850E+02 0.186E+03 -.118E+03   0.129E+01 0.106E+01 -.109E+01
   -.150E+03 -.166E+03 0.138E+03   0.150E+03 0.164E+03 -.137E+03   0.625E+00 0.169E+01 -.786E+00
   -.961E+02 -.185E+03 0.119E+03   0.948E+02 0.184E+03 -.118E+03   0.129E+01 0.101E+01 -.109E+01
   -.154E+03 -.176E+03 0.136E+03   0.154E+03 0.175E+03 -.135E+03   0.646E+00 0.110E+01 -.875E+00
   -.918E+02 -.192E+03 0.120E+03   0.906E+02 0.190E+03 -.119E+03   0.111E+01 0.178E+01 -.928E+00
   -.973E+02 0.138E+03 -.738E+02   0.956E+02 -.137E+03 0.726E+02   0.166E+01 -.130E+01 0.119E+01
   -.107E+03 0.149E+03 -.855E+02   0.105E+03 -.147E+03 0.846E+02   0.158E+01 -.213E+01 0.904E+00
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   0.125E+03 0.585E+02 -.116E+03   -.122E+03 -.676E+02 0.115E+03   -.291E+01 0.905E+01 0.106E+01
   0.127E+03 0.568E+02 -.106E+03   -.124E+03 -.658E+02 0.105E+03   -.290E+01 0.898E+01 0.954E+00
   0.129E+03 0.568E+02 -.115E+03   -.126E+03 -.655E+02 0.114E+03   -.299E+01 0.879E+01 0.107E+01
   0.124E+03 0.602E+02 -.930E+02   -.121E+03 -.693E+02 0.919E+02   -.307E+01 0.911E+01 0.105E+01
   0.128E+03 0.659E+02 -.145E+03   -.126E+03 -.749E+02 0.144E+03   -.231E+01 0.894E+01 0.103E+01
   0.126E+03 0.531E+02 -.891E+02   -.123E+03 -.620E+02 0.880E+02   -.326E+01 0.890E+01 0.106E+01
   0.127E+03 0.640E+02 -.149E+03   -.125E+03 -.731E+02 0.148E+03   -.197E+01 0.904E+01 0.103E+01
   -.963E+02 -.117E+03 -.909E+02   0.942E+02 0.128E+03 0.897E+02   0.207E+01 -.113E+02 0.118E+01
   -.912E+02 -.119E+03 -.140E+03   0.900E+02 0.131E+03 0.139E+03   0.116E+01 -.114E+02 0.160E+01
   -.958E+02 -.120E+03 -.909E+02   0.936E+02 0.131E+03 0.897E+02   0.221E+01 -.114E+02 0.119E+01
   -.982E+02 -.128E+03 -.144E+03   0.972E+02 0.139E+03 0.143E+03   0.110E+01 -.112E+02 0.156E+01
   -.107E+03 -.116E+03 -.105E+03   0.105E+03 0.128E+03 0.104E+03   0.199E+01 -.114E+02 0.103E+01
   -.110E+03 -.117E+03 -.117E+03   0.108E+03 0.128E+03 0.116E+03   0.190E+01 -.112E+02 0.104E+01
   -.108E+03 -.121E+03 -.104E+03   0.106E+03 0.133E+03 0.103E+03   0.199E+01 -.112E+02 0.115E+01
   -.108E+03 -.121E+03 -.117E+03   0.106E+03 0.132E+03 0.116E+03   0.198E+01 -.113E+02 0.111E+01
   0.115E+03 -.117E+03 0.114E+03   -.112E+03 0.128E+03 -.112E+03   -.296E+01 -.110E+02 -.124E+01
   0.115E+03 -.117E+03 0.123E+03   -.112E+03 0.128E+03 -.122E+03   -.299E+01 -.110E+02 -.120E+01
   0.119E+03 -.119E+03 0.114E+03   -.116E+03 0.130E+03 -.113E+03   -.304E+01 -.110E+02 -.125E+01
   0.117E+03 -.121E+03 0.122E+03   -.114E+03 0.132E+03 -.121E+03   -.294E+01 -.110E+02 -.117E+01
   -.222E+02 -.217E+03 -.173E+02   0.256E+02 0.227E+03 0.192E+02   -.338E+01 -.101E+02 -.193E+01
   0.117E+03 -.117E+03 0.126E+03   -.114E+03 0.128E+03 -.125E+03   -.290E+01 -.111E+02 -.120E+01
   -.252E+02 -.227E+03 -.180E+02   0.285E+02 0.237E+03 0.201E+02   -.333E+01 -.101E+02 -.209E+01
   0.116E+03 -.120E+03 0.125E+03   -.113E+03 0.131E+03 -.124E+03   -.302E+01 -.110E+02 -.132E+01
   0.414E+02 -.314E+02 -.103E+02   -.420E+02 0.316E+02 0.105E+02   0.191E+00 -.392E-01 -.795E-01
   0.358E+02 -.409E+02 0.129E+00   -.363E+02 0.412E+02 -.321E-02   0.223E+00 -.978E-01 -.120E+00
 -----------------------------------------------------------------------------------------------
   0.718E+02 0.336E+02 0.310E+02   -.433E-12 0.285E-11 -.449E-12   -.723E+02 -.335E+02 -.309E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34707      1.40321      1.36109        -0.011298     -0.001620     -0.054804
      1.28522      1.33461     10.37478        -0.024262     -0.015779      0.103270
      1.30166     10.37161      1.30002         0.011782      0.018091     -0.108027
      1.25559     10.30515     10.30062        -0.008700      0.005630      0.035857
     10.34418      1.36322      1.30376        -0.018538     -0.027964     -0.105244
     10.30103      1.29275     10.32974         0.007386     -0.023121      0.047237
     10.31410     10.32579      1.23489        -0.135900      0.035498     -0.099889
     10.25750     10.26682     10.26347        -0.050591      0.012155      0.062489
      7.64511      7.65146      1.27914        -0.066183      0.003767     -0.087411
      7.60399      7.60045     10.31895        -0.025467     -0.051510      0.063518
      7.60793     16.61696      1.21319        -0.028636      0.022650     -0.068879
      7.55946     16.53788     10.24752        -0.025107      0.021861      0.058476
     16.63351      7.61666      1.24490         0.082764     -0.068320     -0.066407
     16.58694      7.54490     10.25206         0.016437     -0.038299      0.053752
     16.59925     16.56655      1.17791         0.017450      0.048223     -0.046190
     16.55616     16.50448     10.18492         0.006380      0.089529      0.092826
      7.67309      1.22119      7.60507        -0.118082      0.035148      0.107736
      7.65145      1.22845     16.61439        -0.039694     -0.003484     -0.061852
      7.64191     10.19873      7.54514        -0.057659      0.015232      0.070272
      7.61279     10.19459     16.54770        -0.031326      0.019122     -0.068801
     16.69382      1.25638      7.55585        -0.004317      0.015363      0.096669
     16.63792      1.19094     16.56587         0.032808      0.004698     -0.111498
     16.64657     10.22269      7.49152         0.001655      0.014502      0.105249
     16.59937     10.15602     16.49815         0.058921     -0.001311     -0.087420
      1.33444      7.60777      7.68628         0.013251     -0.073831      0.110423
      1.28890      7.53593     16.69391         0.030486     -0.045193     -0.043631
      1.29555     16.56193      7.61841         0.007430      0.035829      0.086646
      1.25605     16.49853     16.62935         0.045733      0.060828     -0.110395
     10.36864      7.64096      7.63954        -0.001921      0.021900      0.128508
     10.29416      7.50122     16.64984        -0.014432     -0.034901     -0.094753
     10.32999     16.59097      7.58139         0.052554      0.045151      0.115321
     10.24854     16.45637     16.57791         0.008660      0.013052     -0.055805
      5.71854      5.79926      5.77121        -0.017668     -0.058299      0.082253
      5.72983      5.71466     14.79976         0.002062     -0.017458     -0.067843
      5.66897     14.75786      5.71522        -0.024672      0.049298      0.024730
      5.69664     14.66892     14.73276        -0.015971      0.054157     -0.049607
     14.77394      5.74960      5.73494         0.058427     -0.061587      0.046596
     14.72602      5.67267     14.75167         0.025147     -0.052111     -0.066356
     14.74316     14.69714      5.67418         0.023547      0.058746      0.036415
     14.68277     14.63420     14.68098         0.024882      0.089464     -0.088791
      3.04981      3.11949      5.77236        -0.003549     -0.027904      0.073606
      3.00965      3.05770     14.78810        -0.077307     -0.104585     -0.068150
      3.01231     12.08907      5.70829         0.025480      0.101231      0.060637
      2.97261     12.02679     14.72058        -0.000338      0.042063     -0.024426
     12.13156      3.06824      5.71629         0.079901     -0.052215      0.080625
     12.01203      3.02232     14.74034         0.018430     -0.055485     -0.052963
     12.09115     12.02967      5.65455         0.015681      0.083198      0.080895
     11.97337     11.98572     14.67332        -0.049381      0.029543     -0.083910
      3.11316      5.72559      3.03030         0.014248     -0.066370     -0.037879
      3.06490      5.66695     12.05704         0.016576     -0.073940     -0.014684
      3.07636     14.69235      2.97209         0.012430      0.032334     -0.034032
      3.03167     14.61481     11.97948        -0.003852      0.113942      0.025095
     12.13396      5.70062      2.99040         0.039244     -0.149235     -0.028844
     12.07981      5.63044     12.00815         0.033634      0.010877      0.052165
     12.09414     14.64398      2.91707         0.030257      0.053224     -0.011297
     12.03522     14.58982     11.94482         0.031449      0.086882      0.012585
      5.80748      3.06009      3.13170        -0.027770      0.001880      0.007104
      5.76258      2.97929     12.17806        -0.011381     -0.050247     -0.017308
      5.76948     12.02501      3.07614         0.032763      0.049644      0.007392
      5.72634     11.95893     12.09619         0.036776      0.013641      0.043583
     14.81026      3.02000      3.09349         0.069808     -0.053434     -0.004276
     14.75719      2.95849     12.10046         0.055617     -0.091392     -0.004392
     14.76897     11.98300      3.02051         0.057290      0.130116      0.047063
     14.71643     11.91783     12.03874         0.015964      0.028733      0.026553
      2.07639      4.30743     17.95498        -0.020353     -0.075631     -0.086835
      2.11467      4.37828      8.95012        -0.034500     -0.068448      0.102982
      2.03714     13.27085     17.88741         0.007072      0.058836     -0.077213
      2.08449     13.33763      8.88544         0.001763      0.071242      0.090847
     11.07536      4.27393     17.90548         0.000868     -0.047413     -0.087661
     11.16445      4.31784      8.94729         0.053863     -0.066269      0.117718
     11.03984     13.22540     17.83921        -0.054013      0.057649     -0.064223
     11.12359     13.27280      8.87964        -0.001838      0.064372      0.095348
      8.93293      2.12887      4.31393        -0.073063     -0.065104     -0.055843
      8.90986      2.08837     13.37797         0.002891     -0.061081     -0.034408
      8.91165     11.08000      4.24446        -0.065335      0.042914     -0.019538
      8.85823     11.06939     13.31361         0.012656     -0.012932     -0.035161
     17.93774      2.11909      4.30923        -0.000220     -0.043136      0.001277
     17.87651      2.06617     13.33052         0.069502     -0.132951     -0.041206
     17.88400     11.09739      4.25358        -0.074395      0.100551     -0.004380
     17.84977     11.02136     13.25447        -0.008673      0.020504     -0.026383
      8.97849      6.67556      4.35002        -0.115037     -0.026747      0.054527
      8.85866     15.51538     13.35186         0.033792      0.053239     -0.016365
     17.87598      6.52112     13.36700         0.013752     -0.085073     -0.008866
     -0.09159     15.62175      4.38840         0.021620      0.084661      0.018962
      4.44609      8.91134      6.65287         0.063041     -0.001823      0.119078
      4.39081      8.84616     15.65114        -0.015442      0.000272     -0.044927
      4.46737     -0.06411      6.69865        -0.034341      0.002170      0.055836
      4.36778     17.79641     15.59952        -0.131559      0.025294     -0.124723
     13.43827      8.87429      6.58507         0.010244     -0.004481      0.139846
     13.40047      8.79981     15.62156        -0.052583     -0.023535     -0.133883
     13.41761     17.81979      6.53885         0.060863      0.023088      0.173441
     13.42406     -0.16460     15.66821        -0.009451      0.035327     -0.115328
      2.04781     17.79943     13.32183        -0.076785      0.076739      0.018148
      2.13237      8.90455      4.37111         0.025227     -0.056173     -0.002936
     11.10289     17.82426      4.25668         0.010598     -0.035898      0.005226
     11.09010      8.80352     13.33811        -0.043711      0.036179     -0.004425
      6.74287      4.47319     -0.05443        -0.046904     -0.033720     -0.069768
      6.65452      4.42696      8.99400        -0.032642     -0.067560      0.065406
      6.70517     13.43430     -0.11913        -0.018854      0.031458     -0.029806
      6.61393     13.38608      8.92449        -0.010991      0.041931      0.062209
     15.73107      4.43665     -0.10054         0.014408     -0.061740     -0.067340
     15.68180      4.37088      8.89284        -0.009058     -0.112996      0.112276
     15.68724     13.38982     -0.16844         0.028162      0.105321     -0.083131
     15.64252     13.32510      8.83112        -0.023038      0.069788      0.107569
      8.89791      6.55795     13.41969         0.033085      0.027349      0.004840
      8.92619     15.62006      4.28933        -0.079845     -0.019607      0.050861
     17.92195      6.58579      4.35039        -0.054322     -0.145142      0.013024
     17.83720     15.47605     13.29535         0.084738      0.189957     -0.012316
      4.38909      8.91003      2.14073         0.051626      0.013195     -0.116338
      4.34850      8.86055     11.13876         0.002996     -0.007432      0.040786
      4.36192     17.88284      2.06001        -0.040980      0.014920     -0.045922
      4.29914     17.79451     11.08734        -0.144603      0.010398      0.131625
     13.39542      8.88838      2.07906        -0.000354     -0.048300     -0.040054
     13.33459      8.80948     11.09499        -0.055058      0.017087      0.068421
     13.34640     17.83201      2.02464         0.012270      0.006242     -0.057612
     13.31081     17.77754     11.01993         0.014770      0.073055      0.015153
      4.43129      2.18244     -0.03543        -0.063596     -0.052390     -0.086168
      4.36167      2.09607      8.96370        -0.053927     -0.008579      0.131384
      4.39239     11.14789     -0.10131        -0.001069      0.033414     -0.054882
      4.33825     11.08160      8.89448         0.000451      0.055342      0.134688
     13.42531      2.14517     -0.08260         0.015701     -0.028936     -0.074919
     13.38282      2.07696      8.91376         0.089133     -0.135133      0.195948
     13.38666     11.10316     -0.14207        -0.030888      0.072268     -0.129293
     13.33890     11.03830      8.84568        -0.024386      0.031605      0.121346
      2.15747     -0.02680      4.44791        -0.014531      0.010648      0.000697
      2.07031      8.88359     13.39885        -0.007840     -0.018532     -0.009234
     11.11151     -0.12983     13.41757         0.061883      0.008238     -0.085426
     11.13364      8.90803      4.32872        -0.089384      0.041605      0.052631
      6.67424      8.90124      4.38280        -0.029764      0.022405      0.010000
      6.62644      8.82852     13.39801        -0.005175      0.005778      0.013123
      6.63248     17.85991      4.31559        -0.035967     -0.008617      0.011997
      6.59084     17.78343     13.33094        -0.024491      0.004741      0.011422
     15.66133      8.85738      4.33326         0.003197     -0.013675      0.028873
     15.61506      8.78727     13.34354        -0.024137      0.009519      0.000944
     15.62967     17.81589      4.26713         0.003468      0.003091      0.007877
     15.57773     17.75035     13.27718        -0.006618      0.038971     -0.000679
     -0.01404      4.43384      2.19019         0.005583     -0.027095     -0.009039
     -0.06702      4.36966     11.19621        -0.007774     -0.050910      0.020441
     -0.05481     13.39760      2.12284         0.007537      0.001660     -0.020084
     -0.10274     13.32897     11.12839        -0.004903      0.000226      0.014370
      8.98244      4.39826      2.13298        -0.023656     -0.019762     -0.024445
      8.94069      4.32944     11.16249        -0.038916     -0.006184      0.005162
      8.94547     13.35397      2.06698        -0.002150     -0.007220      0.003362
      8.89623     13.29171     11.08716        -0.014958      0.000316      0.010268
      8.86727      4.33505     15.66290        -0.019848      0.001036     -0.022363
      8.82888     13.29902     15.59688        -0.020370      0.001210     -0.014646
     17.89677      4.36334      6.60085        -0.015667     -0.002227      0.014551
     17.85016      4.29885     15.61325        -0.005496     -0.026589     -0.022062
     17.86056     13.32728      6.54035        -0.023281      0.026314      0.017223
     17.81251     13.25806     15.54523        -0.009754      0.027987     -0.014398
      4.41961      6.63936      8.91181         0.014197     -0.041899     -0.017384
      4.37804      6.56636     17.91263        -0.025010     -0.008245     -0.026944
      4.38364     15.59611      8.84258        -0.006293     -0.001099     -0.018874
      4.34158     15.52277     17.84878        -0.022810      0.007202     -0.016837
     13.43006      6.60201      8.85969         0.015076     -0.005628      0.021249
     13.37361      6.52784     17.86898        -0.018197     -0.029802     -0.051409
     13.39322     15.55170      8.79807         0.018182      0.018773      0.030932
     13.33333     15.48818     17.79614        -0.015956      0.010583     -0.035310
      0.16168      0.17438      0.15370        -0.003495      0.007011     -0.054875
      0.10396      0.10141      9.14256        -0.009609      0.014634      0.048606
      0.11532      9.14069      0.07984         0.012863     -0.016849     -0.064778
      0.06676      9.07946      9.08423        -0.006037     -0.010880      0.042992
      9.14997      0.13188      0.09211        -0.016175     -0.008749     -0.085534
      9.11078      0.06447      9.09872        -0.016271      0.014299      0.055576
      9.12032      9.10448      0.04033        -0.052491     -0.001160     -0.083330
      9.07201      9.04580      9.02021        -0.033393      0.010135      0.050720
      4.42448      4.42375      4.44139        -0.046639     -0.028910      0.014953
      4.39188      4.35379     13.46737        -0.019446     -0.046162     -0.026126
      4.40190     13.38421      4.38305        -0.029251      0.022372     -0.007928
      4.34276     13.32010     13.39231        -0.015078      0.027836     -0.001303
     13.44497      4.38827      4.39737         0.052040     -0.062112      0.008208
     13.37575      4.31876     13.40895         0.016817     -0.039152     -0.008903
     13.39028     13.34103      4.33203         0.021949      0.037590      0.011849
     13.34857     13.27605     13.34199         0.000565      0.026180     -0.014358
      3.19209      3.19476      8.03228         0.001303     -0.066314      0.068523
      3.16262      3.13541     17.04816        -0.015024     -0.060029     -0.040453
      3.17233     12.17358      7.96829         0.004044      0.013106      0.054453
      3.12363     12.09787     16.97388        -0.001903     -0.006324     -0.030385
     12.21863      3.16600      7.97891         0.094930     -0.101585      0.045131
     12.15689      3.09681     16.99271         0.000104     -0.045181     -0.032579
     12.17228     12.11795      7.90335        -0.037314      0.033585      0.044955
     12.12351     12.05183     16.93413        -0.088046      0.060605     -0.080862
      5.60126      5.65612      8.01642         0.017973     -0.123835      0.108452
      5.56503      5.58349     17.04304         0.007358     -0.028497     -0.055328
      5.56743     14.61259      7.95648        -0.000554     -0.028265      0.052201
      5.52792     14.54224     16.97435         0.003808      0.001105     -0.052471
     14.60342      5.61404      7.98010         0.050487     -0.058993      0.026352
     14.55444      5.54635     16.99206         0.035842     -0.066983     -0.067329
     14.56278     14.56206      7.91385         0.015385      0.002791      0.028625
     14.51369     14.50080     16.92417         0.004626      0.032982     -0.074493
      5.66815      3.25440      0.92959        -0.014436      0.001379     -0.043697
      5.59252      3.16895      9.95156        -0.001844      0.049392     -0.011765
      5.63176     12.21688      0.86639         0.011045      0.028718     -0.024692
      5.55911     12.14826      9.89006        -0.026061      0.059752      0.045091
     14.65706      3.21823      0.88481         0.012789     -0.018130     -0.032234
     14.60585      3.15470      9.88593        -0.005237     -0.058885      0.005674
     14.61430     12.17589      0.82277         0.046730      0.105165     -0.004474
     14.56475     12.10811      9.81749         0.010202      0.029191      0.047644
      3.26817      5.73657      0.79364        -0.008472      0.003335     -0.055357
      3.20650      5.67732      9.79021         0.005367     -0.007722      0.005171
      3.22905     14.69550      0.72502         0.013933      0.055512     -0.059117
      3.18008     14.63247      9.72936        -0.029804      0.061452      0.028935
     12.26061      5.70284      0.74435        -0.017633     -0.044977     -0.067151
     12.22986      5.64521      9.75888         0.056341      0.023649      0.062036
     12.22520     14.65709      0.67947        -0.014380      0.061806     -0.041945
     12.18966     14.59289      9.68699         0.016086      0.033509      0.044135
      8.03051      3.31442      3.16660        -0.004802      0.002362     -0.031706
      8.00030      3.21893     12.17905        -0.000742     -0.013543     -0.034210
      8.00627     12.26061      3.10523         0.015729     -0.012879     -0.012072
      7.95109     12.18989     12.10173         0.028057     -0.015396      0.015004
     17.03229      3.24873      3.11230         0.036813     -0.048115     -0.023558
     16.97527      3.18834     12.12073         0.069275     -0.100340      0.047084
     16.98289     12.21905      3.04386         0.008916      0.058516     -0.046090
     16.94246     12.14562     12.05184         0.030966      0.008788     -0.008706
      7.98861      5.58871      5.60526         0.038366     -0.113159      0.114753
      7.97209      5.49303     14.66603         0.015544     -0.007085     -0.006072
      7.94020     14.53863      5.55075         0.066347     -0.094752      0.079458
      7.92971     14.44819     14.59636         0.014763      0.012278     -0.000017
     17.00348      5.51977      5.60151         0.021654     -0.035026      0.033690
     16.95335      5.45026     14.61466         0.025357     -0.034881     -0.023136
     16.96553     14.47748      5.53826         0.024679      0.047586      0.038717
     16.91743     14.41261     14.54680         0.036084      0.058581     -0.031271
      0.88820      5.59180      3.19676         0.018857     -0.050754      0.000201
      0.82844      5.52630     12.20702         0.019248     -0.056606      0.030917
      0.84433     14.55234      3.13174         0.022846      0.041539      0.006582
      0.80039     14.48616     12.13494         0.033063      0.060997      0.032964
      9.89229      5.54570      3.14989         0.034405     -0.044042     -0.018492
      9.84821      5.48601     12.16572         0.016205     -0.022891      0.038388
      9.85829     14.49792      3.08797         0.023431     -0.001494      0.009436
      9.79682     14.44709     12.09064         0.024418      0.003251      0.028491
      0.81886      3.25412      5.72479         0.002443     -0.041911      0.042402
      0.76728      3.18589     14.74162        -0.036656     -0.122071     -0.079188
      0.77477     12.21663      5.66436         0.026892      0.060044      0.096919
      0.73685     12.15139     14.67035         0.014560      0.001235     -0.011138
      9.86872      3.20529      5.63734         0.121647     -0.048986     -0.026790
      9.77402      3.14775     14.69273         0.005345     -0.041054     -0.003591
      9.82885     12.15463      5.57934         0.061923     -0.018488     -0.021980
      9.72964     12.11330     14.62529        -0.020831     -0.032462     -0.037902
      3.24208      7.97185      3.23672         0.075400     -0.067101     -0.081276
      3.18256      7.86880     12.25215         0.001556     -0.021104      0.004440
      3.20001     16.89000      3.17548        -0.006383      0.011774     -0.003065
      3.14853     16.86146     12.18412        -0.086382      0.100649      0.090428
     12.23427      7.89212      3.19263        -0.016363     -0.146504      0.023484
     12.18705      7.87483     12.19052        -0.029119      0.038348      0.036000
     12.20287     16.88672      3.11960         0.040328     -0.007619     -0.022789
     12.14147     16.78878     12.13232         0.044188      0.088796     -0.027712
      5.70231      8.01633      5.56732         0.039892      0.022290      0.007368
      5.65296      7.95033     14.58459         0.025002      0.013283     -0.004704
      5.66331     16.97458      5.50122        -0.007543      0.070242      0.022251
      5.61387     16.90090     14.51434        -0.035008      0.027781      0.003404
     14.68524      7.97697      5.51510         0.048289     -0.025935      0.055084
     14.63833      7.90458     14.52857         0.015568     -0.015087     -0.037284
     14.65572     16.92539      5.44821         0.046576      0.014819      0.021493
     14.60456     16.87126     14.46503         0.031107      0.048932     -0.038116
      3.23702      0.86755      5.66778        -0.021494      0.011028      0.031898
      3.18657      0.84200     14.69421        -0.100360     -0.068035     -0.090437
      3.19647      9.88251      5.60865         0.056019      0.075790      0.086056
      3.15153      9.77400     14.62167        -0.003874      0.003403     -0.004288
     12.23289      0.86424      5.63831         0.007015      0.012385      0.063776
     12.18511      0.76612     14.63957        -0.000125     -0.019187     -0.039457
     12.19387      9.79941      5.55900         0.032010      0.040589      0.117688
     12.14717      9.77687     14.57923        -0.043509     -0.008574     -0.058100
      5.73240      0.81981      3.26375        -0.025636      0.003585     -0.001829
      5.68145      0.72949     12.27323        -0.028536     -0.028691      0.016717
      5.69608      9.78253      3.19345         0.019416      0.024896     -0.003815
      5.64798      9.71895     12.20938         0.018200     -0.015257      0.021504
     14.72148      0.77135      3.21546         0.024640     -0.005239     -0.004984
     14.67426      0.71437     12.22511        -0.020883     -0.034183     -0.028649
     14.67636      9.75104      3.15641         0.078822      0.070092      0.078765
     14.63507      9.67212     12.15075         0.008526     -0.015110      0.024265
      7.66901      7.72741      3.50546         0.006062      0.015160     -0.048901
      7.61835      7.63473     12.53979         0.003500     -0.014674      0.021310
      7.61863     16.66804      3.44564        -0.008802     -0.013549     -0.030578
      7.57897     16.59205     12.46554         0.004501     -0.007504      0.022651
     16.64038      7.65984      3.47304         0.021559     -0.072551      0.003510
     16.59965      7.59633     12.47714         0.006474     -0.034873      0.016827
     16.61504     16.62380      3.40281         0.018879      0.014355     -0.005256
     16.56042     16.55356     12.41547         0.025200      0.034654      0.015265
      1.16847      1.17970      3.40809         0.015169     -0.003007     -0.002737
      1.10498      1.09993     12.38118        -0.011414     -0.063871      0.108585
      1.11412     10.13733      3.30214        -0.011414      0.003245     -0.126591
      1.07798     10.08252     12.35058         0.024225      0.005633      0.003371
     10.15271      1.09405      3.29111        -0.043768     -0.100193     -0.083335
     10.11685      1.07143     12.37086         0.054673     -0.028385      0.016024
     10.14111     10.08628      3.26997        -0.099957      0.067707     -0.039355
     10.06907     10.03290     12.26012        -0.024168     -0.024055      0.031090
      1.11942      7.73990      5.38594        -0.039259     -0.085313      0.100257
      1.06614      7.68257     14.40096        -0.005249      0.006106     -0.009601
      1.08015     16.70743      5.32260         0.000362      0.043559      0.031509
      1.03467     16.62998     14.33225         0.093691      0.134866     -0.093944
     10.12687      7.72447      5.35093        -0.073835     -0.020049      0.103640
     10.07768      7.63785     14.35299         0.029953      0.025583     -0.035823
     10.07896     16.65959      5.28844         0.006010     -0.004233      0.053614
     10.02754     16.60317     14.28499         0.022285      0.041084     -0.027404
      7.70843      1.09443      5.33822        -0.000009      0.000852      0.072119
      7.65413      1.04240     14.33741        -0.021088      0.001598     -0.020730
      7.67578     10.07162      5.27065         0.017551      0.050582      0.033527
      7.61949     10.01285     14.27444         0.028322      0.044149     -0.022340
     16.69016      1.07260      5.27779         0.001025      0.009583      0.029262
     16.64257      1.00445     14.29038         0.085545      0.047130     -0.066858
     16.64600     10.04066      5.21606        -0.035467     -0.003261      0.086234
     16.59860      9.97653     14.22051         0.001049      0.018420     -0.023544
      3.56459      7.60485      7.68822         0.024071     -0.076525      0.042824
      3.51850      7.53550     16.70018         0.014225     -0.016175     -0.059115
      3.52738     16.55350      7.61573         0.011291     -0.010922      0.008992
      3.48296     16.49164     16.63585         0.015086      0.028461     -0.100839
     12.57063      7.56829      7.64215         0.050350     -0.026384      0.049334
     12.51483      7.49685     16.65785         0.006395     -0.029434     -0.106255
     12.53326     16.51376      7.57915         0.054188     -0.007081      0.060845
     12.47406     16.45750     16.58369         0.018946      0.014073     -0.065415
      3.34555      1.16444      1.18656        -0.011879     -0.031517     -0.054634
      3.29074      1.07139     10.18838        -0.028159     -0.050182      0.016530
      3.31177     10.12765      1.11771        -0.001558     -0.014479     -0.073927
      3.25436     10.06637     10.11946        -0.007099     -0.033449      0.008663
     12.34846      1.12047      1.13194         0.002268     -0.042356     -0.068639
     12.29230      1.05456     10.13149         0.082627     -0.082782      0.017882
     12.29979     10.09123      1.07431        -0.115262      0.023971     -0.094267
     12.25492     10.02123     10.05944        -0.044515     -0.038446      0.007494
      5.40020      1.10156      7.79208        -0.063596      0.060028      0.057360
      5.36504      1.04457     16.81671        -0.042140     -0.019053     -0.068136
      5.37806     10.08533      7.73789        -0.010393      0.047936      0.057128
      5.32345     10.01742     16.73844        -0.002735      0.029921     -0.055238
     14.40691      1.07323      7.75563        -0.002059      0.060200      0.101312
     14.34985      1.01117     16.75470         0.012859      0.023725     -0.068620
     14.35879     10.04845      7.67246         0.013938      0.057207      0.017681
     14.31990      9.97463     16.70915         0.057670     -0.044421     -0.127661
      5.37091      7.69977      1.07177        -0.003787     -0.012003     -0.031880
      5.32820      7.64330     10.06097         0.018550     -0.031168      0.006641
      5.33971     16.66363      0.99611        -0.013155      0.001349     -0.048496
      5.28428     16.58684     10.00676        -0.016822      0.017616      0.034541
     14.36540      7.66731      1.01881         0.107598     -0.117304     -0.111812
     14.31683      7.60666     10.01844         0.035169     -0.005856      0.019223
     14.32478     16.62028      0.95538         0.023437      0.018831     -0.023713
     14.28641     16.55981      9.94761        -0.006601      0.096257      0.071122
      7.72834      3.47799      7.66221        -0.012386      0.054580      0.073541
      7.68574      3.45014     16.65276         0.003567     -0.000693     -0.062437
      7.68028     12.44265      7.60196         0.029469      0.014562      0.038179
      7.64655     12.41464     16.58738         0.007827      0.027930     -0.061447
     16.71692      3.47902      7.59272        -0.005304     -0.010203      0.025325
     16.66820      3.41439     16.60381         0.025281     -0.027192     -0.080592
     16.67616     12.44246      7.52760         0.002689      0.046510      0.025070
     16.63099     12.37435     16.53547         0.042506      0.035080     -0.079228
      1.13411      3.44474      1.22755         0.012417     -0.031130     -0.043653
      1.07264      3.38162     10.22175         0.006280     -0.039346      0.029866
      1.09030     12.41253      1.15339         0.025319      0.031217     -0.064545
      1.04275     12.34255     10.16026         0.016871      0.022486      0.015696
     10.12636      3.40925      1.16930        -0.005475     -0.026855     -0.053598
     10.07928      3.33529     10.18345        -0.015118     -0.058979      0.061584
     10.09390     12.36250      1.11354        -0.037185      0.031754     -0.038377
     10.02687     12.30026     10.10156         0.006866      0.008519      0.012633
      7.87852      5.38720      1.14564         0.022155     -0.010016     -0.023386
      7.85627      5.32482     10.15018        -0.061659     -0.086624     -0.001818
      7.84114     14.34448      1.08587         0.019010      0.015520     -0.007633
      7.80991     14.27804     10.07301         0.009324     -0.009674      0.022809
     16.86221      5.34475      1.10398         0.027312     -0.034541     -0.024978
     16.81041      5.27619     10.10080         0.005746     -0.043190      0.027278
     16.82041     14.30126      1.03125         0.032819      0.061043     -0.018167
     16.77273     14.23363     10.03461         0.022456      0.042722      0.052335
      1.06352      5.34619      7.70654         0.031042     -0.054660      0.034382
      1.02250      5.27386     16.71939         0.010427     -0.044286     -0.062840
      1.03027     14.30353      7.64618         0.020382      0.023019      0.029026
      0.98419     14.23709     16.64952         0.028511      0.039975     -0.063719
     10.10200      5.34865      7.68638        -0.038791      0.000152     -0.002990
     10.01900      5.23918     16.66884         0.022418     -0.020616     -0.056501
     10.04985     14.30124      7.62609         0.027905      0.030753      0.049866
      9.98242     14.19443     16.60699         0.000112      0.012965     -0.061920
      8.93403      4.40474      6.63952        -0.369345      0.158500      0.135885
      8.88648     13.35796      6.58383        -0.238847      0.215666      0.004923
 -----------------------------------------------------------------------------------
    total drift:                               -0.462094      0.069731      0.131716


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.19920422 eV

  energy  without entropy=    -2620.10938053  energy(sigma->0) =    -2620.15429238
 
 d Force = 0.1423572E-01[ 0.222E-03, 0.282E-01]  d Energy = 0.1904891E-01-0.481E-02
 d Force = 0.7037898E+00[ 0.447E+00, 0.961E+00]  d Ewald  =-0.2914106E+02 0.298E+02


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


    POTLOK:  cpu time    0.9199: real time    0.9836


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




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


    WAVPRE:  cpu time    0.3839: real time    0.4306
    FEWALD:  cpu time    0.0240: real time    0.0245
    GENKIN:  cpu time    0.1000: real time    0.1005
    ORTHCH:  cpu time  124.3661: real time  126.7520
    CHARGE:  cpu time   12.9000: real time   12.9225
     LOOP+:  cpu time12866.6690: real time13164.9834


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


    POTLOK:  cpu time    0.8779: real time    0.8850
    SETDIJ:  cpu time    0.0720: real time    0.0718
    TRIAL :  cpu time  421.4129: real time  432.3365
    CORREC:  cpu time   85.6050: real time   91.1224
    CHARGE:  cpu time   12.6851: real time   12.7408
    --------------------------------------------
      LOOP:  cpu time  521.0678: real time  537.5755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3100386E+01  (-0.7530326E+00)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.2560183 magnetization      -0.0916921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124129.14855764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12412.46231447
  PAW double counting   =    310523.44937401  -316926.40228974
  entropy T*S    EENTRO =        -0.08902727
  eigenvalues    EBANDS =    -40298.59925141
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2617.09873783 eV

  energy without entropy =    -2617.00971057  energy(sigma->0) =    -2617.05422420


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




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


    POTLOK:  cpu time    0.8779: real time    0.8852
    SETDIJ:  cpu time    0.0700: real time    0.0716
    TRIAL :  cpu time  421.5799: real time  432.1638
    CORREC:  cpu time   89.8053: real time   90.9250
    CHARGE:  cpu time   12.6761: real time   12.7373
    --------------------------------------------
      LOOP:  cpu time  525.0242: real time  536.8268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7407671E+00  (-0.7185399E+00)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0623885 magnetization      -0.0914534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124106.17800680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12411.57080038
  PAW double counting   =    310485.88375137  -316886.27623616
  entropy T*S    EENTRO =        -0.08872651
  eigenvalues    EBANDS =    -40323.98028268
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2617.83950498 eV

  energy without entropy =    -2617.75077847  energy(sigma->0) =    -2617.79514173


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




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


    POTLOK:  cpu time    0.8829: real time    0.8882
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  422.2518: real time  432.2359
    CORREC:  cpu time   89.5984: real time   90.7746
    CHARGE:  cpu time   12.7311: real time   12.7537
    --------------------------------------------
      LOOP:  cpu time  525.5491: real time  536.7679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7187776E+00  (-0.6181095E+00)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      857.8764559 magnetization      -0.0880791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124076.87330710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12410.12430784
  PAW double counting   =    310427.76245395  -316824.19867035
  entropy T*S    EENTRO =        -0.08682523
  eigenvalues    EBANDS =    -40356.51383657
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2618.55828256 eV

  energy without entropy =    -2618.47145733  energy(sigma->0) =    -2618.51486994


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




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


    POTLOK:  cpu time    0.8809: real time    0.8880
    SETDIJ:  cpu time    0.0720: real time    0.0717
    TRIAL :  cpu time  421.6299: real time  432.2075
    CORREC:  cpu time   85.6430: real time   91.0598
    CHARGE:  cpu time   12.7581: real time   12.7901
    --------------------------------------------
      LOOP:  cpu time  520.9978: real time  537.0598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6096230E+00  (-0.2738673E+00)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      857.8576550 magnetization      -0.0869986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124047.60502721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.68770188
  PAW double counting   =    310376.39222676  -316769.14074061
  entropy T*S    EENTRO =        -0.09035020
  eigenvalues    EBANDS =    -40388.64473735
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.16790558 eV

  energy without entropy =    -2619.07755538  energy(sigma->0) =    -2619.12273048


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




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


    POTLOK:  cpu time    0.8869: real time    0.8923
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  426.0562: real time  432.3182
    CORREC:  cpu time   89.9003: real time   91.0790
    CHARGE:  cpu time   12.7631: real time   12.8235
    --------------------------------------------
      LOOP:  cpu time  529.6895: real time  537.2260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2746003E+00  (-0.2173554E+00)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      857.8911694 magnetization      -0.0874967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124044.05383486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.45007969
  PAW double counting   =    310375.81929975  -316768.52322322
  entropy T*S    EENTRO =        -0.09303742
  eigenvalues    EBANDS =    -40392.27397316
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.44250583 eV

  energy without entropy =    -2619.34946841  energy(sigma->0) =    -2619.39598712


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




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


    POTLOK:  cpu time    0.8799: real time    0.8863
    SETDIJ:  cpu time    0.0720: real time    0.0717
    TRIAL :  cpu time  420.9730: real time  432.0709
    CORREC:  cpu time   85.3430: real time   90.8091
    CHARGE:  cpu time   12.7291: real time   12.7419
    --------------------------------------------
      LOOP:  cpu time  520.0109: real time  536.6240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2187609E+00  (-0.1627969E+00)
 number of electron    2881.9999733 magnetization      -0.0000011
 augmentation part      857.9602397 magnetization      -0.0880530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124051.52076944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.60806204
  PAW double counting   =    310391.66921268  -316785.39027505
  entropy T*S    EENTRO =        -0.09063775
  eigenvalues    EBANDS =    -40384.16395567
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.66126669 eV

  energy without entropy =    -2619.57062894  energy(sigma->0) =    -2619.61594781


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




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


    POTLOK:  cpu time    0.8769: real time    0.8850
    SETDIJ:  cpu time    0.0720: real time    0.0717
    TRIAL :  cpu time  424.5905: real time  432.0294
    CORREC:  cpu time   85.6830: real time   91.1307
    CHARGE:  cpu time   12.6471: real time   12.7018
    --------------------------------------------
      LOOP:  cpu time  523.8834: real time  536.8612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1624218E+00  (-0.1228575E+00)
 number of electron    2881.9999733 magnetization      -0.0000011
 augmentation part      858.0171500 magnetization      -0.0884857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124064.41922395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.05007282
  PAW double counting   =    310419.36174290  -316814.68388616
  entropy T*S    EENTRO =        -0.08895676
  eigenvalues    EBANDS =    -40370.27125248
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.82368845 eV

  energy without entropy =    -2619.73473169  energy(sigma->0) =    -2619.77921007


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




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


    POTLOK:  cpu time    0.8859: real time    0.8929
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  422.5128: real time  431.9846
    CORREC:  cpu time   81.0867: real time   90.9197
    CHARGE:  cpu time   12.7081: real time   12.7317
    --------------------------------------------
      LOOP:  cpu time  517.2794: real time  536.6441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1154275E+00  (-0.6284128E-01)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0423753 magnetization      -0.0894512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124073.42234554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.45716736
  PAW double counting   =    310441.58355131  -316838.02094592
  entropy T*S    EENTRO =        -0.08961081
  eigenvalues    EBANDS =    -40360.67708257
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.93911594 eV

  energy without entropy =    -2619.84950512  energy(sigma->0) =    -2619.89431053


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




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


    POTLOK:  cpu time    0.8859: real time    0.8918
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  421.6129: real time  432.1980
    CORREC:  cpu time   85.4150: real time   90.9682
    CHARGE:  cpu time   12.6951: real time   12.7314
    --------------------------------------------
      LOOP:  cpu time  520.6918: real time  536.9045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5909514E-01  (-0.4352552E-01)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0500784 magnetization      -0.0905207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124077.50555307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.66898336
  PAW double counting   =    310451.03976185  -316847.84805353
  entropy T*S    EENTRO =        -0.09057622
  eigenvalues    EBANDS =    -40356.49323504
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.99821108 eV

  energy without entropy =    -2619.90763485  energy(sigma->0) =    -2619.95292297


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




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


    POTLOK:  cpu time    0.8949: real time    0.9015
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  425.5933: real time  432.3806
    CORREC:  cpu time   89.6974: real time   90.8657
    CHARGE:  cpu time   12.6951: real time   12.7451
    --------------------------------------------
      LOOP:  cpu time  528.9686: real time  537.0104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4156164E-01  (-0.4757264E-01)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0495635 magnetization      -0.0912929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124078.73314962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.79005628
  PAW double counting   =    310451.99826908  -316848.66524021
  entropy T*S    EENTRO =        -0.09046420
  eigenvalues    EBANDS =    -40355.56862820
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.03977272 eV

  energy without entropy =    -2619.94930851  energy(sigma->0) =    -2619.99454061


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




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


    POTLOK:  cpu time    0.8799: real time    0.8867
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  423.1597: real time  432.0602
    CORREC:  cpu time   89.6914: real time   90.8375
    CHARGE:  cpu time   12.6831: real time   12.7311
    --------------------------------------------
      LOOP:  cpu time  526.4950: real time  536.6290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4711594E-01  (-0.3751297E-01)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0428481 magnetization      -0.0920005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124077.97396467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.88250544
  PAW double counting   =    310447.70009046  -316843.87388485
  entropy T*S    EENTRO =        -0.08957911
  eigenvalues    EBANDS =    -40356.96066701
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.08688866 eV

  energy without entropy =    -2619.99730955  energy(sigma->0) =    -2620.04209911


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




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


    POTLOK:  cpu time    0.8819: real time    0.8878
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  425.9522: real time  432.1440
    CORREC:  cpu time   85.6230: real time   91.1470
    CHARGE:  cpu time   12.6491: real time   12.7081
    --------------------------------------------
      LOOP:  cpu time  525.1882: real time  537.0013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3700723E-01  (-0.1699775E-01)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0373637 magnetization      -0.0926500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124075.91134666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.90287059
  PAW double counting   =    310441.04040809  -316836.68671856
  entropy T*S    EENTRO =        -0.08957024
  eigenvalues    EBANDS =    -40359.60902642
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.12389589 eV

  energy without entropy =    -2620.03432565  energy(sigma->0) =    -2620.07911077


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




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


    POTLOK:  cpu time    0.8849: real time    0.8910
    SETDIJ:  cpu time    0.0710: real time    0.0717
    TRIAL :  cpu time  426.2992: real time  432.0861
    CORREC:  cpu time   81.5236: real time   91.3315
    CHARGE:  cpu time   12.6771: real time   12.7283
    --------------------------------------------
      LOOP:  cpu time  521.4767: real time  537.1622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1573757E-01  (-0.1215554E-01)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0334699 magnetization      -0.0929679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124074.49951429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.87274588
  PAW double counting   =    310437.17601855  -316832.61124966
  entropy T*S    EENTRO =        -0.08999123
  eigenvalues    EBANDS =    -40361.21755988
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13963346 eV

  energy without entropy =    -2620.04964223  energy(sigma->0) =    -2620.09463785


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




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


    POTLOK:  cpu time    0.8779: real time    0.8863
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  420.2871: real time  431.9721
    CORREC:  cpu time   85.8490: real time   91.2858
    CHARGE:  cpu time   12.6141: real time   12.6665
    --------------------------------------------
      LOOP:  cpu time  519.7180: real time  536.9368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1125001E-01  (-0.7744030E-02)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0319535 magnetization      -0.0928324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124073.33858807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.81761431
  PAW double counting   =    310435.03535739  -316830.44830255
  entropy T*S    EENTRO =        -0.09026683
  eigenvalues    EBANDS =    -40362.35646949
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.15088347 eV

  energy without entropy =    -2620.06061664  energy(sigma->0) =    -2620.10575006


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




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


    POTLOK:  cpu time    0.8829: real time    0.8889
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  425.4173: real time  432.3360
    CORREC:  cpu time   81.1057: real time   90.9391
    CHARGE:  cpu time   12.6161: real time   12.6726
    --------------------------------------------
      LOOP:  cpu time  520.1089: real time  536.9528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7558929E-02  (-0.1132104E-01)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0306290 magnetization      -0.0926145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124072.52879761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.75352688
  PAW double counting   =    310434.58386492  -316830.12721881
  entropy T*S    EENTRO =        -0.09018565
  eigenvalues    EBANDS =    -40362.97904712
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.15844240 eV

  energy without entropy =    -2620.06825675  energy(sigma->0) =    -2620.11334958


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8858
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  424.4795: real time  432.1669
    CORREC:  cpu time   90.1443: real time   91.3202
    CHARGE:  cpu time   12.7111: real time   12.7587
    --------------------------------------------
      LOOP:  cpu time  528.2967: real time  537.2480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136403E-01  (-0.7866751E-02)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0296686 magnetization      -0.0926229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124071.58645241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.63260559
  PAW double counting   =    310434.55559236  -316830.43084446
  entropy T*S    EENTRO =        -0.08971993
  eigenvalues    EBANDS =    -40363.48001803
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.16980643 eV

  energy without entropy =    -2620.08008650  energy(sigma->0) =    -2620.12494647


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8859
    SETDIJ:  cpu time    0.0700: real time    0.0716
    TRIAL :  cpu time  426.3342: real time  432.0953
    CORREC:  cpu time   89.9513: real time   91.0806
    CHARGE:  cpu time   12.7011: real time   12.7195
    --------------------------------------------
      LOOP:  cpu time  529.9504: real time  536.8960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7530854E-02  (-0.5424454E-02)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0288844 magnetization      -0.0926165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124071.14270256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.55424455
  PAW double counting   =    310433.96965127  -316830.06314463
  entropy T*S    EENTRO =        -0.08948447
  eigenvalues    EBANDS =    -40363.63516215
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.17733729 eV

  energy without entropy =    -2620.08785282  energy(sigma->0) =    -2620.13259505


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8872
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  421.4349: real time  432.1868
    CORREC:  cpu time   85.8190: real time   91.2279
    CHARGE:  cpu time   12.6241: real time   12.6724
    --------------------------------------------
      LOOP:  cpu time  520.8428: real time  537.0887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5284067E-02  (-0.2989059E-02)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0283948 magnetization      -0.0926363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124070.83882056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.51765120
  PAW double counting   =    310432.61242319  -316828.79251047
  entropy T*S    EENTRO =        -0.08982142
  eigenvalues    EBANDS =    -40363.82137643
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18262135 eV

  energy without entropy =    -2620.09279993  energy(sigma->0) =    -2620.13771064


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time    0.8839: real time    0.8887
    SETDIJ:  cpu time    0.0700: real time    0.0715
    TRIAL :  cpu time  422.7327: real time  432.1519
    CORREC:  cpu time   85.4090: real time   90.8374
    CHARGE:  cpu time   12.6741: real time   12.7312
    --------------------------------------------
      LOOP:  cpu time  521.7727: real time  536.7241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3002609E-02  (-0.2736949E-02)
 number of electron    2881.9999733 magnetization      -0.0000011
 augmentation part      858.0281510 magnetization      -0.0927284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124070.62731206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.51901494
  PAW double counting   =    310430.85917315  -316827.00696506
  entropy T*S    EENTRO =        -0.09015376
  eigenvalues    EBANDS =    -40364.06920969
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18562396 eV

  energy without entropy =    -2620.09547020  energy(sigma->0) =    -2620.14054708


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8869
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  426.3432: real time  432.1430
    CORREC:  cpu time   81.0937: real time   90.9108
    CHARGE:  cpu time   12.6331: real time   12.6830
    --------------------------------------------
      LOOP:  cpu time  521.0238: real time  536.7394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2712224E-02  (-0.2434960E-02)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0285562 magnetization      -0.0927459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124070.48778036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.54239071
  PAW double counting   =    310428.48101130  -316824.52749277
  entropy T*S    EENTRO =        -0.09004563
  eigenvalues    EBANDS =    -40364.33580749
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18833619 eV

  energy without entropy =    -2620.09829056  energy(sigma->0) =    -2620.14331337


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8869
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  426.7981: real time  432.1440
    CORREC:  cpu time   81.2217: real time   90.9850
    CHARGE:  cpu time   12.7261: real time   12.7861
    --------------------------------------------
      LOOP:  cpu time  521.7127: real time  536.9290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2407781E-02  (-0.1421233E-02)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0299414 magnetization      -0.0927033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124070.44993976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.57571323
  PAW double counting   =    310426.37742623  -316822.31257765
  entropy T*S    EENTRO =        -0.08985627
  eigenvalues    EBANDS =    -40364.52081655
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19074397 eV

  energy without entropy =    -2620.10088770  energy(sigma->0) =    -2620.14581584


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8853
    SETDIJ:  cpu time    0.0720: real time    0.0718
    TRIAL :  cpu time  425.0904: real time  431.9308
    CORREC:  cpu time   85.7740: real time   91.1849
    CHARGE:  cpu time   12.6481: real time   12.7092
    --------------------------------------------
      LOOP:  cpu time  524.4993: real time  536.8624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407921E-02  (-0.1626773E-02)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0325087 magnetization      -0.0927189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124070.62911782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.60855929
  PAW double counting   =    310425.39951424  -316821.26561677
  entropy T*S    EENTRO =        -0.08974122
  eigenvalues    EBANDS =    -40364.44513073
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19215189 eV

  energy without entropy =    -2620.10241067  energy(sigma->0) =    -2620.14728128


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8863
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  422.1878: real time  431.5827
    CORREC:  cpu time   85.4310: real time   90.7982
    CHARGE:  cpu time   12.7271: real time   12.7988
    --------------------------------------------
      LOOP:  cpu time  521.3527: real time  536.2765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1609585E-02  (-0.7967981E-03)
 number of electron    2881.9999733 magnetization      -0.0000011
 augmentation part      858.0349612 magnetization      -0.0927031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124071.09180866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.64844474
  PAW double counting   =    310424.99348926  -316820.81086137
  entropy T*S    EENTRO =        -0.08959569
  eigenvalues    EBANDS =    -40364.07278039
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19376147 eV

  energy without entropy =    -2620.10416578  energy(sigma->0) =    -2620.14896363


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time    0.9159: real time    0.9225
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  426.0342: real time  431.9065
    CORREC:  cpu time   85.4200: real time   90.8408
    CHARGE:  cpu time   12.7611: real time   12.7743
    --------------------------------------------
      LOOP:  cpu time  525.2192: real time  536.5791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7950724E-03  (-0.6451692E-03)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0375732 magnetization      -0.0925866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124071.53417912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.67006590
  PAW double counting   =    310425.47237992  -316821.30218236
  entropy T*S    EENTRO =        -0.08957911
  eigenvalues    EBANDS =    -40363.64054137
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19455655 eV

  energy without entropy =    -2620.10497744  energy(sigma->0) =    -2620.14976699


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8854
    SETDIJ:  cpu time    0.0700: real time    0.0714
    TRIAL :  cpu time  426.0942: real time  432.0052
    CORREC:  cpu time   85.4790: real time   91.0303
    CHARGE:  cpu time   12.6811: real time   12.7041
    --------------------------------------------
      LOOP:  cpu time  525.2212: real time  536.7539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6369660E-03  (-0.3772147E-03)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0392727 magnetization      -0.0924615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124071.97493799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.68502304
  PAW double counting   =    310426.33781068  -316822.20938072
  entropy T*S    EENTRO =        -0.08976589
  eigenvalues    EBANDS =    -40363.17362559
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19519351 eV

  energy without entropy =    -2620.10542763  energy(sigma->0) =    -2620.15031057


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time    0.8909: real time    0.8965
    SETDIJ:  cpu time    0.0700: real time    0.0716
    TRIAL :  cpu time  426.2572: real time  432.0481
    CORREC:  cpu time   85.3750: real time   90.9312
    CHARGE:  cpu time   12.6651: real time   12.7243
    --------------------------------------------
      LOOP:  cpu time  525.2681: real time  536.7220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3668363E-03  (-0.2927412E-03)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0403316 magnetization      -0.0922766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124072.32639047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.68936047
  PAW double counting   =    310427.13088102  -316823.04888754
  entropy T*S    EENTRO =        -0.08975283
  eigenvalues    EBANDS =    -40362.78025412
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19556035 eV

  energy without entropy =    -2620.10580752  energy(sigma->0) =    -2620.15068393


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8857
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  424.3145: real time  431.6936
    CORREC:  cpu time   89.8153: real time   91.0060
    CHARGE:  cpu time   12.6921: real time   12.7121
    --------------------------------------------
      LOOP:  cpu time  527.7908: real time  536.4562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2952434E-03  (-0.3211172E-03)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0413953 magnetization      -0.0919063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124072.60579961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.68651690
  PAW double counting   =    310427.83072182  -316823.79403735
  entropy T*S    EENTRO =        -0.08951149
  eigenvalues    EBANDS =    -40362.45300071
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19585559 eV

  energy without entropy =    -2620.10634410  energy(sigma->0) =    -2620.15109985


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time    0.8889: real time    0.8962
    SETDIJ:  cpu time    0.0700: real time    0.0715
    TRIAL :  cpu time  426.4572: real time  431.7627
    CORREC:  cpu time   85.6510: real time   91.0755
    CHARGE:  cpu time   12.6031: real time   12.6538
    --------------------------------------------
      LOOP:  cpu time  525.6991: real time  536.5365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3220820E-03  (-0.2028856E-03)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0415907 magnetization      -0.0916600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124072.84629778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.67747936
  PAW double counting   =    310428.69537298  -316824.71851903
  entropy T*S    EENTRO =        -0.08951859
  eigenvalues    EBANDS =    -40362.14419788
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19617767 eV

  energy without entropy =    -2620.10665909  energy(sigma->0) =    -2620.15141838


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8861
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  423.5816: real time  432.1331
    CORREC:  cpu time   85.5040: real time   91.0137
    CHARGE:  cpu time   12.6631: real time   12.7105
    --------------------------------------------
      LOOP:  cpu time  522.6995: real time  536.9567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1998876E-03  (-0.1815669E-03)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0412465 magnetization      -0.0914931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124072.83870793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.66753539
  PAW double counting   =    310428.98371276  -316825.03429825
  entropy T*S    EENTRO =        -0.08969995
  eigenvalues    EBANDS =    -40362.11459712
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19637756 eV

  energy without entropy =    -2620.10667761  energy(sigma->0) =    -2620.15152758


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8876
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  421.5159: real time  431.9975
    CORREC:  cpu time   89.6514: real time   90.8275
    CHARGE:  cpu time   12.6891: real time   12.7083
    --------------------------------------------
      LOOP:  cpu time  524.8212: real time  536.5756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1751888E-03  (-0.1120011E-03)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0405138 magnetization      -0.0913815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124072.71520508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.65610977
  PAW double counting   =    310428.87464776  -316824.93155161
  entropy T*S    EENTRO =        -0.08974155
  eigenvalues    EBANDS =    -40362.22034981
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19655275 eV

  energy without entropy =    -2620.10681120  energy(sigma->0) =    -2620.15168197


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8870
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  419.4892: real time  431.6464
    CORREC:  cpu time   89.9863: real time   91.1622
    CHARGE:  cpu time   12.6651: real time   12.7182
    --------------------------------------------
      LOOP:  cpu time  523.1065: real time  536.6058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1121512E-03  (-0.1187276E-03)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0392548 magnetization      -0.0912146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124072.48873154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.64694095
  PAW double counting   =    310428.32896861  -316824.36421831
  entropy T*S    EENTRO =        -0.08961724
  eigenvalues    EBANDS =    -40362.45937925
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19666490 eV

  energy without entropy =    -2620.10704766  energy(sigma->0) =    -2620.15185628


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8869
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  419.2943: real time  431.9604
    CORREC:  cpu time   89.6804: real time   90.8482
    CHARGE:  cpu time   12.7111: real time   12.7325
    --------------------------------------------
      LOOP:  cpu time  522.6515: real time  536.6154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1201527E-03  (-0.8023887E-04)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0390691 magnetization      -0.0912200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124072.07328858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.63554236
  PAW double counting   =    310427.27828521  -316823.26470480
  entropy T*S    EENTRO =        -0.08963117
  eigenvalues    EBANDS =    -40362.91249818
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19678505 eV

  energy without entropy =    -2620.10715389  energy(sigma->0) =    -2620.15196947


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8873
    SETDIJ:  cpu time    0.0700: real time    0.0716
    TRIAL :  cpu time  419.4092: real time  432.1037
    CORREC:  cpu time   85.4550: real time   90.8419
    EDDIAG:  cpu time   62.9064: real time   65.4414
    CHARGE:  cpu time   12.8490: real time   12.9096
    --------------------------------------------
      LOOP:  cpu time  581.5996: real time  602.3188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7542764E-04  (-0.5689672E-04)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0386228 magnetization      -0.0912140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9115.83100382
  Ewald energy   TEWEN  =   -170096.29175921
  -Hartree energ DENC   =   -124072.03516696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.63535311
  PAW double counting   =    310427.16308302  -316823.14265206
  entropy T*S    EENTRO =        -0.08961191
  eigenvalues    EBANDS =    -40362.95734260
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19686048 eV

  energy without entropy =    -2620.10724857  energy(sigma->0) =    -2620.15205453


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


  average scaling for gradient   0.6772


 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 -43.7129       2 -43.5812       3 -43.5392       4 -43.7143       5 -43.5442
       6 -43.8050       7 -43.6687       8 -43.6213       9 -45.8905      10 -45.9707
      11 -45.9039      12 -45.9455      13 -45.8408      14 -45.8584      15 -45.8620
      16 -45.8648      17 -46.1557      18 -45.9260      19 -46.1352      20 -45.9606
      21 -45.9371      22 -45.9526      23 -45.9534      24 -45.8793      25 -45.9749
      26 -45.9071      27 -45.9414      28 -45.9641      29 -46.0992      30 -45.9514
      31 -46.1329      32 -45.9240      33 -45.8072      34 -45.5847      35 -45.7312
      36 -45.6222      37 -45.5846      38 -45.5997      39 -45.6182      40 -45.5670
      41 -45.8464      42 -45.6311      43 -45.6404      44 -45.7980      45 -45.8145
      46 -45.8140      47 -45.9631      48 -45.6226      49 -45.7080      50 -45.5285
      51 -45.5034      52 -45.7268      53 -45.5270      54 -45.7241      55 -45.7554
      56 -45.5156      57 -45.5518      58 -45.5711      59 -45.5744      60 -45.5215
      61 -45.5196      62 -45.5290      63 -45.4737      64 -45.5155      65 -82.2333
      66 -82.2400      67 -82.2339      68 -82.2343      69 -82.2455      70 -82.1948
      71 -82.2458      72 -82.2021      73 -82.0094      74 -82.2610      75 -82.2321
      76 -82.2586      77 -82.2493      78 -82.2494      79 -82.2515      80 -82.2338
      81 -82.2172      82 -82.1965      83 -82.1667      84 -82.1760      85 -82.2239
      86 -82.1443      87 -82.1817      88 -82.1986      89 -82.1821      90 -82.1731
      91 -82.1934      92 -82.1462      93 -82.1423      94 -82.1297      95 -82.0471
      96 -82.1235      97 -82.2598      98 -82.1394      99 -82.2934     100 -82.1232
     101 -82.2622     102 -82.2578     103 -82.2356     104 -82.2783     105 -82.2252
     106 -82.3160     107 -82.2151     108 -82.2109     109 -82.2047     110 -82.1518
     111 -82.1760     112 -82.1887     113 -82.1531     114 -82.1879     115 -82.1827
     116 -82.1558     117 -82.1156     118 -82.1226     119 -82.1587     120 -82.0827
     121 -82.1554     122 -82.1290     123 -82.1003     124 -82.1922     125 -82.1051
     126 -82.0855     127 -82.1006     128 -82.1526     129 -76.3188     130 -76.2600
     131 -76.2943     132 -76.2614     133 -76.2384     134 -76.2435     135 -76.2524
     136 -76.2602     137 -76.3273     138 -76.2985     139 -76.2877     140 -76.3310
     141 -76.3629     142 -76.3959     143 -76.4210     144 -76.3633     145 -76.3038
     146 -76.3086     147 -76.2959     148 -76.2834     149 -76.2855     150 -76.2764
     151 -76.3072     152 -76.2643     153 -76.3069     154 -76.2803     155 -76.2884
     156 -76.2408     157 -76.2880     158 -76.2577     159 -71.2816     160 -71.2540
     161 -71.2308     162 -71.2838     163 -71.2652     164 -71.4256     165 -71.3048
     166 -71.4117     167 -71.3045     168 -71.1495     169 -71.2263     170 -71.2435
     171 -71.2380     172 -71.2435     173 -71.3219     174 -71.1577     175 -72.8880
     176 -72.9244     177 -72.8853     178 -72.9302     179 -72.9759     180 -72.9375
     181 -73.0090     182 -72.9325     183 -72.2858     184 -72.2351     185 -72.2907
     186 -72.2726     187 -72.2403     188 -72.2318     189 -72.2636     190 -72.2215
     191 -72.2761     192 -72.2844     193 -72.2910     194 -72.2994     195 -72.2743
     196 -72.2867     197 -72.2556     198 -72.3019     199 -72.2483     200 -72.2153
     201 -72.2420     202 -72.2612     203 -72.2374     204 -72.2962     205 -72.2673
     206 -72.3041     207 -72.2196     208 -72.2041     209 -72.3361     210 -72.2024
     211 -72.2005     212 -72.1683     213 -72.1722     214 -72.1880     215 -72.9161
     216 -72.2066     217 -72.9553     218 -72.2082     219 -72.2151     220 -72.1835
     221 -72.1928     222 -72.1856     223 -72.1999     224 -72.1363     225 -72.1394
     226 -72.1951     227 -72.2913     228 -72.2189     229 -72.3542     230 -72.1749
     231 -72.2653     232 -72.2451     233 -72.2599     234 -72.2454     235 -73.0254
     236 -72.2646     237 -73.0633     238 -72.2621     239 -72.8995     240 -72.1918
     241 -72.2179     242 -72.9059     243 -72.2414     244 -72.9143     245 -72.8876
     246 -72.2158     247 -72.3066     248 -72.1983     249 -72.2585     250 -72.2394
     251 -72.2388     252 -72.2371     253 -72.2426     254 -72.2008     255 -72.8391
     256 -72.2941     257 -72.3002     258 -72.7963     259 -72.3398     260 -72.8148
     261 -72.8917     262 -72.2809     263 -72.2387     264 -72.2167     265 -72.2450
     266 -72.2177     267 -72.2169     268 -72.2219     269 -72.2244     270 -72.2151
     271 -72.2952     272 -72.2289     273 -72.3229     274 -72.2148     275 -72.2000
     276 -72.1715     277 -72.1822     278 -72.2057     279 -72.8310     280 -72.2880
     281 -72.2660     282 -72.8105     283 -72.2812     284 -72.8349     285 -72.9251
     286 -72.2975     287 -72.8667     288 -72.7641     289 -72.7909     290 -72.8843
     291 -72.8905     292 -72.8794     293 -72.9329     294 -72.7937     295 -72.2421
     296 -72.2235     297 -72.3207     298 -72.2442     299 -72.2111     300 -72.2334
     301 -72.2280     302 -72.1882     303 -72.2786     304 -72.1920     305 -72.2482
     306 -72.2486     307 -72.2873     308 -72.2304     309 -72.3011     310 -72.1941
     311 -72.2748     312 -72.2556     313 -72.2602     314 -72.2561     315 -72.2597
     316 -72.2935     317 -72.2602     318 -72.2982     319 -72.9051     320 -72.8996
     321 -72.9347     322 -72.8834     323 -72.9411     324 -72.8859     325 -72.9524
     326 -72.8790     327 -72.2274     328 -72.1919     329 -72.2031     330 -72.2211
     331 -72.1956     332 -72.2180     333 -72.2085     334 -72.1960     335 -72.9312
     336 -72.2510     337 -73.0079     338 -72.2877     339 -72.2477     340 -72.2687
     341 -72.2727     342 -72.2274     343 -72.2919     344 -72.2515     345 -72.2461
     346 -72.2915     347 -72.2861     348 -72.4024     349 -72.3271     350 -72.4004
     351 -72.2067     352 -72.2673     353 -72.2388     354 -72.2882     355 -72.1872
     356 -72.1912     357 -72.1820     358 -72.2105     359 -72.2138     360 -72.2240
     361 -72.2282     362 -72.2268     363 -72.9636     364 -72.2368     365 -73.0179
     366 -72.2607     367 -78.8939     368 -78.9319
 
 
 
 E-fermi :   3.2436     XC(G=0):  -8.9993     alpha+bet : -9.3679


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8866      1.00000
      2     -54.8713      1.00000
      3     -54.0027      1.00000
      4     -53.9976      1.00000
      5     -53.9930      1.00000
      6     -53.9612      1.00000
      7     -53.9500      1.00000
      8     -53.9334      1.00000
      9     -53.9273      1.00000
     10     -53.9258      1.00000
     11     -53.9187      1.00000
     12     -53.9156      1.00000
     13     -53.9035      1.00000
     14     -53.9011      1.00000
     15     -53.8980      1.00000
     16     -53.8957      1.00000
     17     -53.8943      1.00000
     18     -53.8941      1.00000
     19     -53.8933      1.00000
     20     -53.8922      1.00000
     21     -53.8915      1.00000
     22     -53.8890      1.00000
     23     -53.8887      1.00000
     24     -53.8883      1.00000
     25     -53.8880      1.00000
     26     -53.8873      1.00000
     27     -53.8843      1.00000
     28     -53.8842      1.00000
     29     -53.8824      1.00000
     30     -53.8786      1.00000
     31     -53.8764      1.00000
     32     -53.8730      1.00000
     33     -53.8711      1.00000
     34     -53.8703      1.00000
     35     -53.8673      1.00000
     36     -53.8661      1.00000
     37     -53.8647      1.00000
     38     -53.8606      1.00000
     39     -53.8535      1.00000
     40     -53.8523      1.00000
     41     -53.8516      1.00000
     42     -53.8482      1.00000
     43     -53.8477      1.00000
     44     -53.8471      1.00000
     45     -53.8449      1.00000
     46     -53.8441      1.00000
     47     -53.8395      1.00000
     48     -53.8390      1.00000
     49     -53.8378      1.00000
     50     -53.8359      1.00000
     51     -53.8333      1.00000
     52     -53.8313      1.00000
     53     -53.8297      1.00000
     54     -53.8287      1.00000
     55     -53.8281      1.00000
     56     -53.8249      1.00000
     57     -53.8249      1.00000
     58     -53.8166      1.00000
     59     -53.8138      1.00000
     60     -53.8013      1.00000
     61     -53.7941      1.00000
     62     -53.7920      1.00000
     63     -53.7878      1.00000
     64     -53.7864      1.00000
     65     -53.7822      1.00000
     66     -53.7784      1.00000
     67     -53.7744      1.00000
     68     -53.7735      1.00000
     69     -53.7734      1.00000
     70     -53.7689      1.00000
     71     -53.7659      1.00000
     72     -53.7635      1.00000
     73     -53.7486      1.00000
     74     -53.7475      1.00000
     75     -53.7400      1.00000
     76     -53.7394      1.00000
     77     -53.7377      1.00000
     78     -53.7373      1.00000
     79     -53.7350      1.00000
     80     -53.7311      1.00000
     81     -53.7280      1.00000
     82     -53.7238      1.00000
     83     -53.7235      1.00000
     84     -53.7155      1.00000
     85     -53.7098      1.00000
     86     -53.7033      1.00000
     87     -53.7010      1.00000
     88     -53.6970      1.00000
     89     -53.6957      1.00000
     90     -53.6905      1.00000
     91     -53.6802      1.00000
     92     -53.6777      1.00000
     93     -53.6760      1.00000
     94     -53.6728      1.00000
     95     -53.6502      1.00000
     96     -53.6079      1.00000
     97     -53.4996      1.00000
     98     -53.4423      1.00000
     99     -49.6651      1.00000
    100     -49.6136      1.00000
    101     -49.5890      1.00000
    102     -49.5812      1.00000
    103     -49.5801      1.00000
    104     -49.5615      1.00000
    105     -49.5477      1.00000
    106     -49.5448      1.00000
    107     -49.5402      1.00000
    108     -49.5382      1.00000
    109     -49.5334      1.00000
    110     -49.5322      1.00000
    111     -49.5277      1.00000
    112     -49.5253      1.00000
    113     -49.5237      1.00000
    114     -49.5218      1.00000
    115     -49.5210      1.00000
    116     -49.5158      1.00000
    117     -49.5146      1.00000
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    119     -49.5133      1.00000
    120     -49.5101      1.00000
    121     -49.5091      1.00000
    122     -49.5083      1.00000
    123     -49.5075      1.00000
    124     -49.5063      1.00000
    125     -49.5052      1.00000
    126     -49.5050      1.00000
    127     -49.5007      1.00000
    128     -49.5000      1.00000
    129     -49.4962      1.00000
    130     -49.4957      1.00000
    131     -49.4955      1.00000
    132     -49.4947      1.00000
    133     -49.4940      1.00000
    134     -49.4912      1.00000
    135     -49.4905      1.00000
    136     -49.4903      1.00000
    137     -49.4857      1.00000
    138     -49.4833      1.00000
    139     -49.4824      1.00000
    140     -49.4813      1.00000
    141     -49.4811      1.00000
    142     -49.4808      1.00000
    143     -49.4799      1.00000
    144     -49.4769      1.00000
    145     -49.4754      1.00000
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    147     -49.4726      1.00000
    148     -49.4709      1.00000
    149     -49.4704      1.00000
    150     -49.4695      1.00000
    151     -49.4650      1.00000
    152     -49.4641      1.00000
    153     -49.4637      1.00000
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    157     -49.4581      1.00000
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    167     -49.4441      1.00000
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    170     -49.4306      1.00000
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    174     -49.4238      1.00000
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    176     -49.4171      1.00000
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    178     -49.4130      1.00000
    179     -49.4127      1.00000
    180     -49.4113      1.00000
    181     -49.4105      1.00000
    182     -49.4104      1.00000
    183     -49.4024      1.00000
    184     -49.3981      1.00000
    185     -49.3939      1.00000
    186     -49.3820      1.00000
    187     -49.3802      1.00000
    188     -49.3745      1.00000
    189     -49.3651      1.00000
    190     -49.3634      1.00000
    191     -49.3521      1.00000
    192     -49.3474      1.00000
    193     -49.3448      1.00000
    194     -49.3408      1.00000
    195     -38.7471      1.00000
    196     -38.7270      1.00000
    197     -38.6716      1.00000
    198     -38.6584      1.00000
    199     -38.6578      1.00000
    200     -38.6375      1.00000
    201     -38.6364      1.00000
    202     -38.6150      1.00000
    203     -38.5917      1.00000
    204     -38.5776      1.00000
    205     -38.5750      1.00000
    206     -38.5579      1.00000
    207     -38.5496      1.00000
    208     -38.5301      1.00000
    209     -38.5200      1.00000
    210     -38.5100      1.00000
    211     -38.4935      1.00000
    212     -38.4817      1.00000
    213     -38.4777      1.00000
    214     -38.4744      1.00000
    215     -38.4696      1.00000
    216     -38.4504      1.00000
    217     -38.4132      1.00000
    218     -38.4071      1.00000
    219     -37.3075      1.00000
    220     -37.2914      1.00000
    221     -37.2886      1.00000
    222     -37.2578      1.00000
    223     -37.1418      1.00000
    224     -37.1283      1.00000
    225     -37.1186      1.00000
    226     -37.1129      1.00000
    227     -37.1128      1.00000
    228     -37.1061      1.00000
    229     -37.1049      1.00000
    230     -37.1029      1.00000
    231     -37.0969      1.00000
    232     -37.0952      1.00000
    233     -37.0877      1.00000
    234     -37.0818      1.00000
    235     -37.0767      1.00000
    236     -37.0627      1.00000
    237     -37.0479      1.00000
    238     -37.0406      1.00000
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    240     -37.0185      1.00000
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    244     -36.9997      1.00000
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    246     -36.9856      1.00000
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    250     -36.9020      1.00000
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    258     -36.7926      1.00000
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    263     -36.7378      1.00000
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    266     -36.7053      1.00000
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    272     -36.6859      1.00000
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    275     -31.2832      1.00000
    276     -31.2792      1.00000
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    280     -31.2260      1.00000
    281     -18.5810      1.00000
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    290     -18.4651      1.00000
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   1631       6.6039      0.00000
   1632       6.6388      0.00000
   1633       6.6477      0.00000
   1634       6.6607      0.00000
   1635       6.6840      0.00000
   1636       6.7091      0.00000
   1637       6.7409      0.00000
   1638       6.7564      0.00000
   1639       6.7691      0.00000
   1640       6.7912      0.00000
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   1630       6.6043      0.00000
   1631       6.6055      0.00000
   1632       6.6391      0.00000
   1633       6.6590      0.00000
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   1635       6.7021      0.00000
   1636       6.7326      0.00000
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   1616       6.2628      0.00000
   1617       6.2709      0.00000
   1618       6.2981      0.00000
   1619       6.3624      0.00000
   1620       6.4073      0.00000
   1621       6.4191      0.00000
   1622       6.4240      0.00000
   1623       6.4742      0.00000
   1624       6.4867      0.00000
   1625       6.5055      0.00000
   1626       6.5272      0.00000
   1627       6.5524      0.00000
   1628       6.5575      0.00000
   1629       6.5862      0.00000
   1630       6.5946      0.00000
   1631       6.6221      0.00000
   1632       6.6462      0.00000
   1633       6.6552      0.00000
   1634       6.6608      0.00000
   1635       6.6824      0.00000
   1636       6.7109      0.00000
   1637       6.7504      0.00000
   1638       6.7796      0.00000
   1639       6.7809      0.00000
   1640       6.7829      0.00000
   1641       6.7960      0.00000
   1642       6.8143      0.00000
   1643       6.8463      0.00000
   1644       6.8490      0.00000
   1645       6.8619      0.00000
   1646       6.8748      0.00000
   1647       6.8952      0.00000
   1648       6.9199      0.00000
   1649       6.9475      0.00000
   1650       6.9524      0.00000
   1651       6.9633      0.00000
   1652       6.9761      0.00000
   1653       6.9778      0.00000
   1654       6.9874      0.00000
   1655       7.0056      0.00000
   1656       7.0178      0.00000
   1657       7.0281      0.00000
   1658       7.0429      0.00000
   1659       7.0536      0.00000
   1660       7.0674      0.00000
   1661       7.0721      0.00000
   1662       7.0834      0.00000
   1663       7.0951      0.00000
   1664       7.1106      0.00000
   1665       7.1147      0.00000
   1666       7.1277      0.00000
   1667       7.1448      0.00000
   1668       7.1530      0.00000
   1669       7.1733      0.00000
   1670       7.1840      0.00000
   1671       7.2039      0.00000
   1672       7.2115      0.00000
   1673       7.2240      0.00000
   1674       7.2400      0.00000
   1675       7.2531      0.00000
   1676       7.2620      0.00000
   1677       7.2739      0.00000
   1678       7.2948      0.00000
   1679       7.3051      0.00000
   1680       7.3105      0.00000
   1681       7.3197      0.00000
   1682       7.3296      0.00000
   1683       7.3419      0.00000
   1684       7.3566      0.00000
   1685       7.3683      0.00000
   1686       7.3780      0.00000
   1687       7.3846      0.00000
   1688       7.3983      0.00000
   1689       7.4049      0.00000
   1690       7.4171      0.00000
   1691       7.4416      0.00000
   1692       7.4540      0.00000
   1693       7.4812      0.00000
   1694       7.5026      0.00000
   1695       7.5156      0.00000
   1696       7.5377      0.00000
   1697       7.5580      0.00000
   1698       7.5668      0.00000
   1699       7.5867      0.00000
   1700       7.6118      0.00000
   1701       7.6172      0.00000
   1702       7.6585      0.00000
   1703       7.6750      0.00000
   1704       7.7051      0.00000
   1705       7.7180      0.00000
   1706       7.7195      0.00000
   1707       7.7363      0.00000
   1708       7.7529      0.00000
   1709       7.7748      0.00000
   1710       7.8008      0.00000
   1711       7.8183      0.00000
   1712       7.8349      0.00000
   1713       7.8356      0.00000
   1714       7.8574      0.00000
   1715       7.8850      0.00000
   1716       7.8991      0.00000
   1717       7.9250      0.00000
   1718       7.9468      0.00000
   1719       7.9534      0.00000
   1720       7.9675      0.00000
   1721       7.9868      0.00000
   1722       8.0160      0.00000
   1723       8.0343      0.00000
   1724       8.0763      0.00000
   1725       8.0936      0.00000
   1726       8.1099      0.00000
   1727       8.1609      0.00000
   1728       8.1938      0.00000
   1729       8.2217      0.00000
   1730       8.3097      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8887      1.00000
      2     -54.8242      1.00000
      3     -54.0204      1.00000
      4     -54.0081      1.00000
      5     -54.0015      1.00000
      6     -53.9906      1.00000
      7     -53.9888      1.00000
      8     -53.9871      1.00000
      9     -53.9862      1.00000
     10     -53.9827      1.00000
     11     -53.9700      1.00000
     12     -53.9693      1.00000
     13     -53.9648      1.00000
     14     -53.9616      1.00000
     15     -53.9417      1.00000
     16     -53.9352      1.00000
     17     -53.9345      1.00000
     18     -53.9204      1.00000
     19     -53.9131      1.00000
     20     -53.9047      1.00000
     21     -53.8988      1.00000
     22     -53.8985      1.00000
     23     -53.8979      1.00000
     24     -53.8949      1.00000
     25     -53.8948      1.00000
     26     -53.8900      1.00000
     27     -53.8885      1.00000
     28     -53.8874      1.00000
     29     -53.8837      1.00000
     30     -53.8756      1.00000
     31     -53.8730      1.00000
     32     -53.8654      1.00000
     33     -53.8650      1.00000
     34     -53.8575      1.00000
     35     -53.8541      1.00000
     36     -53.8508      1.00000
     37     -53.8487      1.00000
     38     -53.8399      1.00000
     39     -53.8359      1.00000
     40     -53.8344      1.00000
     41     -53.8315      1.00000
     42     -53.8304      1.00000
     43     -53.8262      1.00000
     44     -53.8239      1.00000
     45     -53.8214      1.00000
     46     -53.8181      1.00000
     47     -53.8161      1.00000
     48     -53.8156      1.00000
     49     -53.8152      1.00000
     50     -53.8146      1.00000
     51     -53.8106      1.00000
     52     -53.8078      1.00000
     53     -53.8020      1.00000
     54     -53.7963      1.00000
     55     -53.7946      1.00000
     56     -53.7939      1.00000
     57     -53.7829      1.00000
     58     -53.7823      1.00000
     59     -53.7774      1.00000
     60     -53.7750      1.00000
     61     -53.7677      1.00000
     62     -53.7635      1.00000
     63     -53.7622      1.00000
     64     -53.7614      1.00000
     65     -53.7462      1.00000
     66     -53.7393      1.00000
     67     -53.7384      1.00000
     68     -53.7351      1.00000
     69     -53.7232      1.00000
     70     -53.7100      1.00000
     71     -53.7090      1.00000
     72     -53.7070      1.00000
     73     -53.7025      1.00000
     74     -53.6964      1.00000
     75     -53.6914      1.00000
     76     -53.6904      1.00000
     77     -53.6872      1.00000
     78     -53.6796      1.00000
     79     -53.6790      1.00000
     80     -53.6740      1.00000
     81     -53.6723      1.00000
     82     -53.6671      1.00000
     83     -53.6617      1.00000
     84     -53.6610      1.00000
     85     -53.6555      1.00000
     86     -53.6496      1.00000
     87     -53.6489      1.00000
     88     -53.6465      1.00000
     89     -53.6446      1.00000
     90     -53.6406      1.00000
     91     -53.6399      1.00000
     92     -53.6384      1.00000
     93     -53.6287      1.00000
     94     -53.6280      1.00000
     95     -53.6237      1.00000
     96     -53.6223      1.00000
     97     -53.6098      1.00000
     98     -53.6059      1.00000
     99     -49.5953      1.00000
    100     -49.5843      1.00000
    101     -49.5752      1.00000
    102     -49.5746      1.00000
    103     -49.5736      1.00000
    104     -49.5725      1.00000
    105     -49.5655      1.00000
    106     -49.5649      1.00000
    107     -49.5637      1.00000
    108     -49.5588      1.00000
    109     -49.5575      1.00000
    110     -49.5557      1.00000
    111     -49.5546      1.00000
    112     -49.5455      1.00000
    113     -49.5442      1.00000
    114     -49.5433      1.00000
    115     -49.5403      1.00000
    116     -49.5373      1.00000
    117     -49.5318      1.00000
    118     -49.5286      1.00000
    119     -49.5284      1.00000
    120     -49.5247      1.00000
    121     -49.5192      1.00000
    122     -49.5182      1.00000
    123     -49.5176      1.00000
    124     -49.5175      1.00000
    125     -49.5174      1.00000
    126     -49.5174      1.00000
    127     -49.5173      1.00000
    128     -49.5136      1.00000
    129     -49.5126      1.00000
    130     -49.5124      1.00000
    131     -49.5120      1.00000
    132     -49.5088      1.00000
    133     -49.5084      1.00000
    134     -49.5063      1.00000
    135     -49.5058      1.00000
    136     -49.5051      1.00000
    137     -49.5043      1.00000
    138     -49.5042      1.00000
    139     -49.5036      1.00000
    140     -49.5026      1.00000
    141     -49.5014      1.00000
    142     -49.5009      1.00000
    143     -49.4993      1.00000
    144     -49.4986      1.00000
    145     -49.4974      1.00000
    146     -49.4954      1.00000
    147     -49.4951      1.00000
    148     -49.4937      1.00000
    149     -49.4919      1.00000
    150     -49.4916      1.00000
    151     -49.4895      1.00000
    152     -49.4887      1.00000
    153     -49.4872      1.00000
    154     -49.4861      1.00000
    155     -49.4852      1.00000
    156     -49.4845      1.00000
    157     -49.4830      1.00000
    158     -49.4815      1.00000
    159     -49.4814      1.00000
    160     -49.4801      1.00000
    161     -49.4798      1.00000
    162     -49.4793      1.00000
    163     -49.4789      1.00000
    164     -49.4775      1.00000
    165     -49.4730      1.00000
    166     -49.4715      1.00000
    167     -49.4706      1.00000
    168     -49.4676      1.00000
    169     -49.4676      1.00000
    170     -49.4645      1.00000
    171     -49.4580      1.00000
    172     -49.4542      1.00000
    173     -49.4532      1.00000
    174     -49.4518      1.00000
    175     -49.4496      1.00000
    176     -49.4496      1.00000
    177     -49.4485      1.00000
    178     -49.4482      1.00000
    179     -49.4448      1.00000
    180     -49.4439      1.00000
    181     -49.4417      1.00000
    182     -49.4414      1.00000
    183     -49.4389      1.00000
    184     -49.4352      1.00000
    185     -49.4344      1.00000
    186     -49.4266      1.00000
    187     -49.4261      1.00000
    188     -49.4198      1.00000
    189     -49.4167      1.00000
    190     -49.4071      1.00000
    191     -49.3599      1.00000
    192     -49.3524      1.00000
    193     -49.3360      1.00000
    194     -49.2238      1.00000
    195     -38.7499      1.00000
    196     -38.7305      1.00000
    197     -38.6738      1.00000
    198     -38.6613      1.00000
    199     -38.6606      1.00000
    200     -38.6406      1.00000
    201     -38.6395      1.00000
    202     -38.6183      1.00000
    203     -38.5950      1.00000
    204     -38.5796      1.00000
    205     -38.5771      1.00000
    206     -38.5551      1.00000
    207     -38.5496      1.00000
    208     -38.5325      1.00000
    209     -38.5174      1.00000
    210     -38.5096      1.00000
    211     -38.4921      1.00000
    212     -38.4797      1.00000
    213     -38.4750      1.00000
    214     -38.4736      1.00000
    215     -38.4692      1.00000
    216     -38.4488      1.00000
    217     -38.4121      1.00000
    218     -38.4057      1.00000
    219     -37.3068      1.00000
    220     -37.2905      1.00000
    221     -37.2831      1.00000
    222     -37.2502      1.00000
    223     -37.1386      1.00000
    224     -37.1247      1.00000
    225     -37.1201      1.00000
    226     -37.1142      1.00000
    227     -37.1105      1.00000
    228     -37.1065      1.00000
    229     -37.1041      1.00000
    230     -37.0980      1.00000
    231     -37.0974      1.00000
    232     -37.0917      1.00000
    233     -37.0865      1.00000
    234     -37.0808      1.00000
    235     -37.0713      1.00000
    236     -37.0597      1.00000
    237     -37.0543      1.00000
    238     -37.0439      1.00000
    239     -37.0347      1.00000
    240     -37.0211      1.00000
    241     -37.0140      1.00000
    242     -37.0139      1.00000
    243     -37.0107      1.00000
    244     -36.9978      1.00000
    245     -36.9861      1.00000
    246     -36.9826      1.00000
    247     -36.9754      1.00000
    248     -36.9673      1.00000
    249     -36.9280      1.00000
    250     -36.9057      1.00000
    251     -36.8975      1.00000
    252     -36.8968      1.00000
    253     -36.8820      1.00000
    254     -36.8104      1.00000
    255     -36.8001      1.00000
    256     -36.7928      1.00000
    257     -36.7901      1.00000
    258     -36.7882      1.00000
    259     -36.7684      1.00000
    260     -36.7586      1.00000
    261     -36.7560      1.00000
    262     -36.7558      1.00000
    263     -36.7469      1.00000
    264     -36.7390      1.00000
    265     -36.7357      1.00000
    266     -36.7116      1.00000
    267     -36.7089      1.00000
    268     -36.7057      1.00000
    269     -36.7033      1.00000
    270     -36.7020      1.00000
    271     -36.6982      1.00000
    272     -36.6934      1.00000
    273     -36.6837      1.00000
    274     -36.6633      1.00000
    275     -31.2849      1.00000
    276     -31.2771      1.00000
    277     -31.2491      1.00000
    278     -31.2174      1.00000
    279     -31.2104      1.00000
    280     -31.1796      1.00000
    281     -18.5861      1.00000
    282     -18.5830      1.00000
    283     -18.5484      1.00000
    284     -18.5345      1.00000
    285     -18.5279      1.00000
    286     -18.5053      1.00000
    287     -18.5041      1.00000
    288     -18.4794      1.00000
    289     -18.4674      1.00000
    290     -18.4571      1.00000
    291     -18.4426      1.00000
    292     -18.4339      1.00000
    293     -18.4018      1.00000
    294     -18.3996      1.00000
    295     -18.3964      1.00000
    296     -18.3903      1.00000
    297     -18.3868      1.00000
    298     -18.3785      1.00000
    299     -18.3744      1.00000
    300     -18.3700      1.00000
    301     -18.3626      1.00000
    302     -18.3613      1.00000
    303     -18.3526      1.00000
    304     -18.3486      1.00000
    305     -18.3465      1.00000
    306     -18.3449      1.00000
    307     -18.3433      1.00000
    308     -18.3431      1.00000
    309     -18.3417      1.00000
    310     -18.3389      1.00000
    311     -18.3355      1.00000
    312     -18.3344      1.00000
    313     -18.3314      1.00000
    314     -18.3311      1.00000
    315     -18.3295      1.00000
    316     -18.3288      1.00000
    317     -18.3224      1.00000
    318     -18.3177      1.00000
    319     -18.3140      1.00000
    320     -18.3126      1.00000
    321     -18.3098      1.00000
    322     -18.3087      1.00000
    323     -18.3072      1.00000
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    326     -18.2966      1.00000
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    336     -18.2766      1.00000
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    340     -18.2687      1.00000
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    370     -18.1585      1.00000
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   1612       5.9360      0.00000
   1613       5.9577      0.00000
   1614       5.9641      0.00000
   1615       6.0341      0.00000
   1616       6.0897      0.00000
   1617       6.1439      0.00000
   1618       6.1710      0.00000
   1619       6.2091      0.00000
   1620       6.2237      0.00000
   1621       6.2538      0.00000
   1622       6.3391      0.00000
   1623       6.4470      0.00000
   1624       6.4515      0.00000
   1625       6.4806      0.00000
   1626       6.4989      0.00000
   1627       6.5150      0.00000
   1628       6.5274      0.00000
   1629       6.5557      0.00000
   1630       6.5769      0.00000
   1631       6.5820      0.00000
   1632       6.6111      0.00000
   1633       6.6178      0.00000
   1634       6.6447      0.00000
   1635       6.6874      0.00000
   1636       6.6970      0.00000
   1637       6.7385      0.00000
   1638       6.7434      0.00000
   1639       6.7597      0.00000
   1640       6.7904      0.00000
   1641       6.7951      0.00000
   1642       6.8109      0.00000
   1643       6.8338      0.00000
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   1645       6.8803      0.00000
   1646       6.8881      0.00000
   1647       6.9026      0.00000
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   1651       6.9442      0.00000
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   1657       7.0318      0.00000
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   1659       7.0475      0.00000
   1660       7.0519      0.00000
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   1663       7.0835      0.00000
   1664       7.1102      0.00000
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   1668       7.1444      0.00000
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   1670       7.1841      0.00000
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   1672       7.2227      0.00000
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   1607       5.7218      0.00000
   1608       5.7615      0.00000
   1609       5.7779      0.00000
   1610       5.7784      0.00000
   1611       5.8447      0.00000
   1612       5.9128      0.00000
   1613       5.9898      0.00000
   1614       6.0041      0.00000
   1615       6.0927      0.00000
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   1619       6.2469      0.00000
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   1628       6.5195      0.00000
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   1630       6.5424      0.00000
   1631       6.5617      0.00000
   1632       6.5963      0.00000
   1633       6.6034      0.00000
   1634       6.6514      0.00000
   1635       6.6645      0.00000
   1636       6.6758      0.00000
   1637       6.7130      0.00000
   1638       6.7483      0.00000
   1639       6.7636      0.00000
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   1602       5.4843      0.00000
   1603       5.5196      0.00000
   1604       5.5897      0.00000
   1605       5.6494      0.00000
   1606       5.6769      0.00000
   1607       5.7641      0.00000
   1608       5.7668      0.00000
   1609       5.7747      0.00000
   1610       5.8023      0.00000
   1611       5.8738      0.00000
   1612       5.9646      0.00000
   1613       5.9967      0.00000
   1614       6.0146      0.00000
   1615       6.1109      0.00000
   1616       6.1478      0.00000
   1617       6.1689      0.00000
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   1619       6.2311      0.00000
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   1621       6.2532      0.00000
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   1627       6.5138      0.00000
   1628       6.5327      0.00000
   1629       6.5460      0.00000
   1630       6.5523      0.00000
   1631       6.5767      0.00000
   1632       6.5843      0.00000
   1633       6.5909      0.00000
   1634       6.6252      0.00000
   1635       6.6870      0.00000
   1636       6.7023      0.00000
   1637       6.7310      0.00000
   1638       6.7508      0.00000
   1639       6.7725      0.00000
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   1597       5.2367      0.00000
   1598       5.3337      0.00000
   1599       5.3776      0.00000
   1600       5.4014      0.00000
   1601       5.4605      0.00000
   1602       5.4862      0.00000
   1603       5.5251      0.00000
   1604       5.5567      0.00000
   1605       5.5849      0.00000
   1606       5.7294      0.00000
   1607       5.7395      0.00000
   1608       5.7626      0.00000
   1609       5.7690      0.00000
   1610       5.8180      0.00000
   1611       5.8240      0.00000
   1612       5.9192      0.00000
   1613       5.9906      0.00000
   1614       6.0016      0.00000
   1615       6.0924      0.00000
   1616       6.1193      0.00000
   1617       6.1589      0.00000
   1618       6.2117      0.00000
   1619       6.2331      0.00000
   1620       6.2445      0.00000
   1621       6.2916      0.00000
   1622       6.3435      0.00000
   1623       6.4312      0.00000
   1624       6.4313      0.00000
   1625       6.4738      0.00000
   1626       6.4789      0.00000
   1627       6.5023      0.00000
   1628       6.5232      0.00000
   1629       6.5399      0.00000
   1630       6.5602      0.00000
   1631       6.5717      0.00000
   1632       6.5916      0.00000
   1633       6.6219      0.00000
   1634       6.6296      0.00000
   1635       6.6691      0.00000
   1636       6.6966      0.00000
   1637       6.6991      0.00000
   1638       6.7484      0.00000
   1639       6.7652      0.00000
   1640       6.7908      0.00000
   1641       6.8055      0.00000
   1642       6.8194      0.00000
   1643       6.8293      0.00000
   1644       6.8495      0.00000
   1645       6.8667      0.00000
   1646       6.8814      0.00000
   1647       6.9058      0.00000
   1648       6.9189      0.00000
   1649       6.9294      0.00000
   1650       6.9516      0.00000
   1651       6.9633      0.00000
   1652       6.9816      0.00000
   1653       6.9897      0.00000
   1654       6.9973      0.00000
   1655       7.0106      0.00000
   1656       7.0331      0.00000
   1657       7.0385      0.00000
   1658       7.0397      0.00000
   1659       7.0489      0.00000
   1660       7.0568      0.00000
   1661       7.0744      0.00000
   1662       7.0778      0.00000
   1663       7.0907      0.00000
   1664       7.1049      0.00000
   1665       7.1149      0.00000
   1666       7.1208      0.00000
   1667       7.1359      0.00000
   1668       7.1484      0.00000
   1669       7.1711      0.00000
   1670       7.1909      0.00000
   1671       7.2019      0.00000
   1672       7.2238      0.00000
   1673       7.2364      0.00000
   1674       7.2443      0.00000
   1675       7.2507      0.00000
   1676       7.2725      0.00000
   1677       7.2809      0.00000
   1678       7.2908      0.00000
   1679       7.3026      0.00000
   1680       7.3165      0.00000
   1681       7.3200      0.00000
   1682       7.3346      0.00000
   1683       7.3412      0.00000
   1684       7.3440      0.00000
   1685       7.3608      0.00000
   1686       7.3712      0.00000
   1687       7.3739      0.00000
   1688       7.3905      0.00000
   1689       7.4051      0.00000
   1690       7.4160      0.00000
   1691       7.4289      0.00000
   1692       7.4383      0.00000
   1693       7.4587      0.00000
   1694       7.4810      0.00000
   1695       7.5023      0.00000
   1696       7.5117      0.00000
   1697       7.5399      0.00000
   1698       7.5650      0.00000
   1699       7.5984      0.00000
   1700       7.6183      0.00000
   1701       7.6485      0.00000
   1702       7.6629      0.00000
   1703       7.6869      0.00000
   1704       7.7060      0.00000
   1705       7.7202      0.00000
   1706       7.7470      0.00000
   1707       7.7643      0.00000
   1708       7.7713      0.00000
   1709       7.7886      0.00000
   1710       7.8020      0.00000
   1711       7.8152      0.00000
   1712       7.8364      0.00000
   1713       7.8683      0.00000
   1714       7.8791      0.00000
   1715       7.9019      0.00000
   1716       7.9122      0.00000
   1717       7.9311      0.00000
   1718       7.9391      0.00000
   1719       7.9486      0.00000
   1720       7.9870      0.00000
   1721       8.0017      0.00000
   1722       8.0267      0.00000
   1723       8.0408      0.00000
   1724       8.0738      0.00000
   1725       8.1155      0.00000
   1726       8.1191      0.00000
   1727       8.1585      0.00000
   1728       8.1893      0.00000
   1729       8.2153      0.00000
   1730       8.2422      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
-49.787   0.014   0.009   6.337  -0.006  -0.004  -0.003   0.007
  0.014 -49.795   0.012  -0.006   6.340  -0.005  -0.002   0.004
  0.009   0.012 -49.786  -0.004  -0.005   6.336  -0.009   0.025
  6.337  -0.006  -0.004   4.600   0.001   0.001   0.000   0.000
 -0.006   6.340  -0.005   0.001   4.600   0.001  -0.000   0.000
 -0.004  -0.005   6.336   0.001   0.001   4.600   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.025   0.000   0.000  -0.000 -10.953  45.564
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-49.788   0.014   0.009   6.337  -0.006  -0.004  -0.003   0.007
  0.014 -49.797   0.013  -0.006   6.340  -0.005  -0.002   0.004
  0.009   0.013 -49.789  -0.004  -0.005   6.337  -0.009   0.023
  6.337  -0.006  -0.004   4.599   0.001   0.001   0.000   0.000
 -0.006   6.340  -0.005   0.001   4.599   0.001  -0.000   0.000
 -0.004  -0.005   6.337   0.001   0.001   4.599   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.023   0.000   0.000  -0.000 -10.953  45.564
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.001   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.020
 -0.001  -0.005  -0.001   0.006   0.058   0.005  -0.000   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.012  -0.005  -0.013  -0.010   0.023
 -0.001  -0.001  -0.001   0.002  -0.000   0.013   0.800   0.012   0.009   0.015  -0.008   0.013   0.004
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.012   0.009   0.000   0.015   0.005   0.002   0.005  -0.001
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.013  -0.008  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.013   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.020  -0.000   0.023   0.004   0.000  -0.001   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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        0.137   6.089   0.056   6.282
    3        0.138   6.090   0.056   6.285
    4        0.137   6.088   0.055   6.279
    5        0.138   6.091   0.057   6.287
    6        0.137   6.087   0.055   6.279
    7        0.139   6.091   0.057   6.287
    8        0.139   6.092   0.057   6.288
    9        2.033   5.861   0.264   8.159
   10        2.032   5.860   0.261   8.154
   11        2.033   5.861   0.262   8.156
   12        2.033   5.861   0.264   8.158
   13        2.033   5.861   0.263   8.157
   14        2.033   5.861   0.263   8.157
   15        2.033   5.861   0.263   8.157
   16        2.033   5.861   0.263   8.156
   17        2.032   5.861   0.264   8.157
   18        2.033   5.862   0.265   8.160
   19        2.033   5.863   0.268   8.163
   20        2.033   5.861   0.265   8.159
   21        2.033   5.862   0.265   8.159
   22        2.033   5.861   0.264   8.158
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.267   8.162
   25        2.032   5.861   0.261   8.154
   26        2.032   5.861   0.264   8.157
   27        2.032   5.861   0.263   8.157
   28        2.032   5.861   0.262   8.155
   29        2.033   5.862   0.268   8.163
   30        2.032   5.861   0.264   8.157
   31        2.032   5.862   0.266   8.160
   32        2.033   5.862   0.264   8.159
   33        2.035   5.867   0.281   8.183
   34        2.035   5.867   0.279   8.181
   35        2.036   5.868   0.284   8.187
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.283   8.186
   38        2.036   5.867   0.282   8.185
   39        2.036   5.867   0.284   8.187
   40        2.036   5.867   0.281   8.183
   41        2.035   5.866   0.282   8.183
   42        2.036   5.867   0.289   8.193
   43        2.036   5.868   0.291   8.195
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.292   8.196
   46        2.035   5.867   0.283   8.185
   47        2.036   5.868   0.289   8.193
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.286   8.189
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.292   8.198
   52        2.035   5.867   0.282   8.184
   53        2.037   5.868   0.293   8.198
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.284   8.187
   56        2.037   5.868   0.291   8.196
   57        2.037   5.868   0.292   8.197
   58        2.036   5.866   0.285   8.187
   59        2.037   5.868   0.290   8.194
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.292   8.197
   62        2.037   5.868   0.291   8.196
   63        2.038   5.869   0.298   8.206
   64        2.037   5.868   0.289   8.193
   65        0.331   6.408   5.831  12.569
   66        0.329   6.404   5.824  12.557
   67        0.331   6.409   5.829  12.569
   68        0.330   6.406   5.828  12.563
   69        0.331   6.408   5.829  12.567
   70        0.320   6.389   5.852  12.561
   71        0.330   6.407   5.831  12.568
   72        0.322   6.394   5.855  12.571
   73        0.315   6.379   5.839  12.533
   74        0.330   6.408   5.821  12.558
   75        0.324   6.397   5.849  12.569
   76        0.328   6.404   5.803  12.535
   77        0.331   6.410   5.822  12.563
   78        0.330   6.407   5.803  12.540
   79        0.328   6.402   5.801  12.531
   80        0.330   6.409   5.822  12.561
   81        0.324   6.400   5.845  12.569
   82        0.331   6.411   5.826  12.568
   83        0.331   6.411   5.825  12.568
   84        0.332   6.412   5.826  12.570
   85        0.332   6.413   5.832  12.578
   86        0.335   6.419   5.854  12.609
   87        0.335   6.419   5.856  12.610
   88        0.333   6.414   5.832  12.579
   89        0.337   6.424   5.861  12.622
   90        0.334   6.416   5.834  12.583
   91        0.333   6.414   5.837  12.583
   92        0.336   6.420   5.855  12.610
   93        0.333   6.413   5.857  12.603
   94        0.330   6.407   5.854  12.591
   95        0.327   6.402   5.865  12.595
   96        0.332   6.411   5.858  12.601
   97        0.330   6.409   5.802  12.541
   98        0.318   6.385   5.826  12.529
   99        0.331   6.409   5.802  12.542
  100        0.321   6.391   5.833  12.545
  101        0.331   6.410   5.802  12.542
  102        0.330   6.407   5.801  12.538
  103        0.331   6.409   5.803  12.543
  104        0.331   6.409   5.802  12.542
  105        0.331   6.411   5.826  12.568
  106        0.326   6.405   5.841  12.572
  107        0.332   6.412   5.827  12.570
  108        0.331   6.411   5.827  12.570
  109        0.329   6.405   5.827  12.561
  110        0.323   6.393   5.802  12.518
  111        0.325   6.396   5.802  12.523
  112        0.328   6.403   5.827  12.558
  113        0.324   6.396   5.805  12.524
  114        0.330   6.407   5.830  12.567
  115        0.329   6.405   5.828  12.562
  116        0.325   6.397   5.805  12.527
  117        0.332   6.410   5.859  12.601
  118        0.328   6.402   5.851  12.581
  119        0.332   6.410   5.853  12.596
  120        0.330   6.406   5.860  12.596
  121        0.333   6.412   5.854  12.598
  122        0.332   6.411   5.861  12.604
  123        0.333   6.413   5.861  12.607
  124        0.333   6.411   5.856  12.600
  125        0.333   6.414   5.870  12.617
  126        0.333   6.413   5.868  12.614
  127        0.333   6.415   5.870  12.618
  128        0.334   6.418   5.874  12.626
  129        0.354   0.448   0.000   0.802
  130        0.353   0.447   0.000   0.800
  131        0.354   0.447   0.000   0.801
  132        0.353   0.447   0.000   0.800
  133        0.354   0.449   0.000   0.803
  134        0.353   0.447   0.000   0.800
  135        0.353   0.447   0.000   0.800
  136        0.353   0.446   0.000   0.799
  137        0.351   0.440   0.000   0.790
  138        0.351   0.439   0.000   0.790
  139        0.351   0.440   0.000   0.791
  140        0.351   0.439   0.000   0.790
  141        0.351   0.439   0.000   0.789
  142        0.350   0.437   0.000   0.787
  143        0.351   0.439   0.000   0.790
  144        0.351   0.440   0.000   0.792
  145        0.352   0.444   0.000   0.797
  146        0.353   0.446   0.000   0.798
  147        0.353   0.445   0.000   0.797
  148        0.353   0.446   0.000   0.799
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.353   0.444   0.000   0.796
  152        0.353   0.447   0.000   0.800
  153        0.353   0.445   0.000   0.798
  154        0.353   0.447   0.000   0.800
  155        0.354   0.447   0.000   0.801
  156        0.354   0.449   0.000   0.803
  157        0.354   0.448   0.000   0.802
  158        0.353   0.447   0.000   0.801
  159        1.548   3.414   0.000   4.962
  160        1.548   3.414   0.000   4.962
  161        1.548   3.415   0.000   4.963
  162        1.548   3.414   0.000   4.962
  163        1.548   3.415   0.000   4.963
  164        1.548   3.415   0.000   4.963
  165        1.548   3.416   0.000   4.964
  166        1.548   3.418   0.000   4.966
  167        1.553   3.427   0.000   4.980
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.980
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.431   0.000   4.984
  174        1.553   3.428   0.000   4.981
  175        1.570   3.445   0.000   5.014
  176        1.571   3.447   0.000   5.018
  177        1.570   3.446   0.000   5.016
  178        1.570   3.448   0.000   5.018
  179        1.569   3.446   0.000   5.016
  180        1.570   3.448   0.000   5.018
  181        1.569   3.449   0.000   5.018
  182        1.571   3.448   0.000   5.018
  183        1.557   3.517   0.000   5.074
  184        1.558   3.522   0.000   5.080
  185        1.557   3.520   0.000   5.077
  186        1.558   3.523   0.000   5.081
  187        1.558   3.521   0.000   5.079
  188        1.558   3.523   0.000   5.080
  189        1.558   3.523   0.000   5.081
  190        1.558   3.523   0.000   5.080
  191        1.562   3.452   0.000   5.014
  192        1.561   3.447   0.000   5.008
  193        1.562   3.451   0.000   5.013
  194        1.562   3.451   0.000   5.013
  195        1.562   3.451   0.000   5.013
  196        1.562   3.451   0.000   5.013
  197        1.562   3.452   0.000   5.014
  198        1.562   3.450   0.000   5.012
  199        1.556   3.517   0.000   5.073
  200        1.556   3.512   0.000   5.068
  201        1.557   3.517   0.000   5.074
  202        1.556   3.517   0.000   5.073
  203        1.557   3.517   0.000   5.073
  204        1.556   3.516   0.000   5.072
  205        1.556   3.517   0.000   5.074
  206        1.557   3.517   0.000   5.073
  207        1.558   3.519   0.000   5.076
  208        1.557   3.516   0.000   5.073
  209        1.558   3.518   0.000   5.076
  210        1.558   3.521   0.000   5.079
  211        1.558   3.520   0.000   5.078
  212        1.558   3.520   0.000   5.078
  213        1.558   3.522   0.000   5.080
  214        1.558   3.520   0.000   5.078
  215        1.569   3.472   0.000   5.041
  216        1.557   3.519   0.000   5.076
  217        1.569   3.472   0.000   5.041
  218        1.557   3.521   0.000   5.078
  219        1.557   3.522   0.000   5.079
  220        1.557   3.522   0.000   5.080
  221        1.557   3.523   0.000   5.080
  222        1.557   3.520   0.000   5.077
  223        1.556   3.518   0.000   5.074
  224        1.556   3.517   0.000   5.073
  225        1.556   3.517   0.000   5.073
  226        1.556   3.517   0.000   5.073
  227        1.556   3.516   0.000   5.072
  228        1.556   3.516   0.000   5.072
  229        1.556   3.515   0.000   5.071
  230        1.556   3.517   0.000   5.073
  231        1.556   3.518   0.000   5.075
  232        1.557   3.518   0.000   5.075
  233        1.557   3.520   0.000   5.077
  234        1.556   3.518   0.000   5.075
  235        1.570   3.482   0.000   5.052
  236        1.556   3.517   0.000   5.073
  237        1.570   3.480   0.000   5.050
  238        1.557   3.518   0.000   5.075
  239        1.570   3.446   0.000   5.016
  240        1.563   3.454   0.000   5.017
  241        1.563   3.454   0.000   5.017
  242        1.571   3.447   0.000   5.018
  243        1.564   3.455   0.000   5.019
  244        1.571   3.448   0.000   5.019
  245        1.570   3.447   0.000   5.017
  246        1.563   3.455   0.000   5.019
  247        1.557   3.523   0.000   5.080
  248        1.557   3.523   0.000   5.081
  249        1.557   3.523   0.000   5.081
  250        1.557   3.524   0.000   5.081
  251        1.558   3.525   0.000   5.082
  252        1.557   3.524   0.000   5.081
  253        1.557   3.523   0.000   5.080
  254        1.557   3.523   0.000   5.081
  255        1.567   3.446   0.000   5.013
  256        1.561   3.453   0.000   5.015
  257        1.561   3.452   0.000   5.014
  258        1.567   3.445   0.000   5.012
  259        1.561   3.454   0.000   5.015
  260        1.567   3.445   0.000   5.013
  261        1.567   3.449   0.000   5.016
  262        1.561   3.454   0.000   5.015
  263        1.556   3.518   0.000   5.075
  264        1.556   3.517   0.000   5.073
  265        1.556   3.519   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.073
  268        1.557   3.518   0.000   5.074
  269        1.557   3.520   0.000   5.077
  270        1.557   3.517   0.000   5.074
  271        1.557   3.525   0.000   5.082
  272        1.557   3.524   0.000   5.080
  273        1.557   3.523   0.000   5.080
  274        1.557   3.524   0.000   5.081
  275        1.557   3.523   0.000   5.080
  276        1.557   3.523   0.000   5.080
  277        1.557   3.524   0.000   5.081
  278        1.557   3.524   0.000   5.081
  279        1.562   3.448   0.000   5.010
  280        1.557   3.456   0.000   5.014
  281        1.557   3.454   0.000   5.011
  282        1.562   3.448   0.000   5.010
  283        1.557   3.455   0.000   5.013
  284        1.562   3.449   0.000   5.011
  285        1.563   3.451   0.000   5.013
  286        1.557   3.456   0.000   5.013
  287        1.568   3.439   0.000   5.007
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.441   0.000   5.009
  291        1.567   3.439   0.000   5.007
  292        1.568   3.440   0.000   5.009
  293        1.567   3.438   0.000   5.005
  294        1.568   3.439   0.000   5.007
  295        1.556   3.513   0.000   5.069
  296        1.557   3.513   0.000   5.070
  297        1.556   3.512   0.000   5.069
  298        1.557   3.514   0.000   5.071
  299        1.557   3.513   0.000   5.069
  300        1.557   3.513   0.000   5.070
  301        1.557   3.513   0.000   5.070
  302        1.557   3.513   0.000   5.070
  303        1.557   3.522   0.000   5.079
  304        1.557   3.522   0.000   5.078
  305        1.556   3.521   0.000   5.077
  306        1.557   3.523   0.000   5.080
  307        1.557   3.525   0.000   5.082
  308        1.557   3.524   0.000   5.082
  309        1.557   3.525   0.000   5.082
  310        1.557   3.522   0.000   5.078
  311        1.557   3.453   0.000   5.010
  312        1.557   3.451   0.000   5.007
  313        1.557   3.451   0.000   5.007
  314        1.557   3.453   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.454   0.000   5.010
  317        1.557   3.455   0.000   5.012
  318        1.557   3.452   0.000   5.009
  319        1.568   3.444   0.000   5.011
  320        1.569   3.442   0.000   5.010
  321        1.568   3.446   0.000   5.014
  322        1.568   3.442   0.000   5.010
  323        1.569   3.443   0.000   5.012
  324        1.568   3.442   0.000   5.010
  325        1.569   3.443   0.000   5.012
  326        1.569   3.442   0.000   5.011
  327        1.557   3.514   0.000   5.071
  328        1.557   3.510   0.000   5.067
  329        1.557   3.513   0.000   5.071
  330        1.557   3.511   0.000   5.067
  331        1.557   3.515   0.000   5.073
  332        1.557   3.515   0.000   5.072
  333        1.557   3.514   0.000   5.071
  334        1.557   3.515   0.000   5.072
  335        1.569   3.474   0.000   5.043
  336        1.557   3.522   0.000   5.080
  337        1.570   3.480   0.000   5.050
  338        1.557   3.522   0.000   5.080
  339        1.557   3.522   0.000   5.079
  340        1.557   3.523   0.000   5.081
  341        1.557   3.522   0.000   5.079
  342        1.557   3.523   0.000   5.081
  343        1.552   3.512   0.000   5.063
  344        1.552   3.511   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.513   0.000   5.064
  347        1.552   3.512   0.000   5.063
  348        1.551   3.510   0.000   5.062
  349        1.552   3.514   0.000   5.066
  350        1.552   3.514   0.000   5.066
  351        1.557   3.510   0.000   5.067
  352        1.556   3.507   0.000   5.063
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.510   0.000   5.068
  357        1.557   3.512   0.000   5.069
  358        1.557   3.510   0.000   5.067
  359        1.557   3.512   0.000   5.068
  360        1.557   3.514   0.000   5.070
  361        1.557   3.514   0.000   5.070
  362        1.557   3.513   0.000   5.070
  363        1.569   3.469   0.000   5.038
  364        1.557   3.514   0.000   5.071
  365        1.570   3.472   0.000   5.041
  366        1.557   3.515   0.000   5.072
  367        2.261   6.288   2.005  10.554
  368        2.262   6.290   2.009  10.561
--------------------------------------------------
tot        475.5241538.475 393.3912407.390
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.002  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.003
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.001  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.003
   19        0.000   0.000   0.001   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.003
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.003
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.002   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.006
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.000  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.010  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.009  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.711   3.795
   66        0.014   0.069   3.721   3.804
   67        0.014   0.070   3.714   3.798
   68        0.014   0.070   3.717   3.800
   69        0.014   0.070   3.715   3.799
   70        0.016   0.066   3.648   3.730
   71        0.014   0.070   3.711   3.795
   72        0.016   0.067   3.645   3.728
   73        0.019   0.071   3.719   3.809
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.665   3.749
   76        0.017   0.076   3.814   3.907
   77        0.015   0.071   3.736   3.822
   78        0.017   0.077   3.817   3.911
   79        0.017   0.076   3.816   3.909
   80        0.015   0.071   3.737   3.823
   81        0.016   0.068   3.676   3.759
   82        0.014   0.071   3.731   3.815
   83        0.014   0.071   3.731   3.816
   84        0.014   0.071   3.729   3.814
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.627   3.704
   87        0.012   0.066   3.628   3.706
   88        0.016   0.073   3.721   3.810
   89        0.012   0.067   3.616   3.695
   90        0.016   0.074   3.718   3.807
   91        0.015   0.073   3.709   3.797
   92        0.012   0.066   3.625   3.703
   93        0.015   0.069   3.614   3.698
   94        0.015   0.068   3.616   3.699
   95        0.016   0.066   3.574   3.656
   96        0.015   0.068   3.609   3.692
   97       -0.017  -0.078  -3.821  -3.916
   98       -0.020  -0.073  -3.747  -3.840
   99       -0.017  -0.078  -3.821  -3.917
  100       -0.019  -0.074  -3.739  -3.832
  101       -0.017  -0.078  -3.822  -3.918
  102       -0.017  -0.078  -3.821  -3.916
  103       -0.017  -0.078  -3.820  -3.916
  104       -0.017  -0.078  -3.821  -3.917
  105       -0.014  -0.070  -3.724  -3.809
  106       -0.016  -0.069  -3.689  -3.773
  107       -0.014  -0.071  -3.724  -3.809
  108       -0.014  -0.070  -3.723  -3.807
  109       -0.015  -0.071  -3.717  -3.803
  110       -0.019  -0.077  -3.811  -3.906
  111       -0.019  -0.077  -3.813  -3.908
  112       -0.015  -0.070  -3.714  -3.799
  113       -0.018  -0.077  -3.808  -3.903
  114       -0.015  -0.071  -3.711  -3.797
  115       -0.015  -0.071  -3.716  -3.801
  116       -0.019  -0.077  -3.810  -3.905
  117       -0.015  -0.067  -3.602  -3.684
  118       -0.015  -0.067  -3.621  -3.703
  119       -0.015  -0.068  -3.624  -3.708
  120       -0.015  -0.067  -3.595  -3.677
  121       -0.015  -0.068  -3.623  -3.706
  122       -0.015  -0.068  -3.594  -3.677
  123       -0.015  -0.068  -3.596  -3.679
  124       -0.015  -0.068  -3.615  -3.698
  125       -0.012  -0.063  -3.549  -3.625
  126       -0.012  -0.063  -3.552  -3.627
  127       -0.012  -0.063  -3.549  -3.625
  128       -0.013  -0.064  -3.531  -3.608
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.001   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.000
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.001   0.000   0.001
  152       -0.000   0.000   0.000  -0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000  -0.000
  158       -0.000   0.000   0.000  -0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.016   0.000   0.016
  176       -0.000   0.015   0.000   0.015
  177        0.000   0.021   0.000   0.021
  178       -0.000   0.007   0.000   0.007
  179       -0.000   0.018   0.000   0.018
  180       -0.000   0.011   0.000   0.010
  181       -0.001   0.012   0.000   0.011
  182       -0.000   0.016   0.000   0.016
  183       -0.006  -0.160   0.000  -0.166
  184       -0.007  -0.169   0.000  -0.177
  185       -0.006  -0.161   0.000  -0.167
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.167   0.000  -0.174
  188       -0.007  -0.169   0.000  -0.176
  189       -0.007  -0.167   0.000  -0.174
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.318
  192       -0.012  -0.304   0.000  -0.316
  193       -0.013  -0.309   0.000  -0.321
  194       -0.012  -0.300   0.000  -0.312
  195       -0.013  -0.309   0.000  -0.322
  196       -0.012  -0.307   0.000  -0.319
  197       -0.012  -0.305   0.000  -0.317
  198       -0.013  -0.311   0.000  -0.323
  199        0.007   0.158   0.000   0.165
  200        0.007   0.161   0.000   0.168
  201        0.007   0.161   0.000   0.168
  202        0.007   0.158   0.000   0.165
  203        0.007   0.162   0.000   0.169
  204        0.006   0.156   0.000   0.162
  205        0.007   0.159   0.000   0.166
  206        0.006   0.161   0.000   0.167
  207        0.007   0.169   0.000   0.175
  208        0.007   0.164   0.000   0.171
  209        0.006   0.166   0.000   0.173
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.176   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.165   0.000   0.171
  215        0.006   0.101   0.000   0.107
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.094   0.000  -0.100
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.153   0.000  -0.159
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.154   0.000  -0.161
  224        0.006   0.151   0.000   0.157
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.154   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.152   0.000  -0.159
  229       -0.006  -0.160   0.000  -0.167
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.158
  232        0.006   0.160   0.000   0.166
  233        0.006   0.158   0.000   0.165
  234        0.006   0.152   0.000   0.158
  235        0.006   0.087   0.000   0.092
  236        0.006   0.153   0.000   0.160
  237        0.006   0.088   0.000   0.094
  238        0.006   0.159   0.000   0.166
  239       -0.000  -0.004   0.000  -0.004
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242        0.000  -0.002   0.000  -0.002
  243       -0.013  -0.319   0.000  -0.332
  244       -0.000  -0.003   0.000  -0.003
  245       -0.000  -0.004   0.000  -0.004
  246       -0.013  -0.318   0.000  -0.331
  247        0.007   0.155   0.000   0.162
  248        0.006   0.153   0.000   0.159
  249        0.006   0.149   0.000   0.155
  250        0.007   0.160   0.000   0.167
  251        0.006   0.156   0.000   0.162
  252        0.007   0.161   0.000   0.168
  253        0.007   0.160   0.000   0.167
  254        0.006   0.153   0.000   0.160
  255        0.000   0.006   0.000   0.006
  256        0.013   0.303   0.000   0.316
  257        0.012   0.303   0.000   0.316
  258        0.000   0.004   0.000   0.004
  259        0.012   0.292   0.000   0.304
  260        0.000   0.001   0.000   0.001
  261        0.000   0.000   0.000   0.000
  262        0.012   0.303   0.000   0.315
  263       -0.007  -0.160   0.000  -0.167
  264       -0.006  -0.151   0.000  -0.158
  265       -0.006  -0.148   0.000  -0.155
  266       -0.007  -0.161   0.000  -0.168
  267       -0.006  -0.152   0.000  -0.158
  268       -0.007  -0.164   0.000  -0.171
  269       -0.007  -0.161   0.000  -0.168
  270       -0.006  -0.155   0.000  -0.161
  271        0.007   0.159   0.000   0.166
  272       -0.006  -0.152   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.154   0.000  -0.160
  276        0.007   0.158   0.000   0.165
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.154   0.000  -0.160
  279        0.001   0.024   0.000   0.024
  280        0.013   0.305   0.000   0.318
  281        0.013   0.306   0.000   0.319
  282        0.001   0.025   0.000   0.026
  283        0.012   0.295   0.000   0.306
  284        0.001   0.025   0.000   0.026
  285        0.000   0.027   0.000   0.027
  286        0.013   0.302   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.015   0.000   0.015
  289        0.000   0.014   0.000   0.015
  290       -0.001  -0.008   0.000  -0.008
  291       -0.000   0.015   0.000   0.015
  292       -0.001  -0.011   0.000  -0.012
  293       -0.001  -0.040   0.000  -0.040
  294        0.000   0.017   0.000   0.018
  295        0.005   0.141   0.000   0.146
  296        0.006   0.157   0.000   0.163
  297        0.006   0.149   0.000   0.155
  298        0.006   0.159   0.000   0.165
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.159   0.000   0.165
  302        0.006   0.157   0.000   0.163
  303        0.006   0.152   0.000   0.158
  304        0.006   0.146   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.151   0.000   0.157
  307        0.006   0.145   0.000   0.151
  308        0.006   0.150   0.000   0.157
  309        0.006   0.147   0.000   0.153
  310        0.006   0.146   0.000   0.152
  311       -0.012  -0.296   0.000  -0.308
  312       -0.012  -0.297   0.000  -0.309
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.292   0.000  -0.304
  317       -0.012  -0.294   0.000  -0.306
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.004   0.000   0.004
  320        0.001   0.011   0.000   0.012
  321        0.001   0.019   0.000   0.020
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.010   0.000   0.011
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.002   0.000  -0.001
  326        0.001   0.011   0.000   0.012
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.158   0.000  -0.164
  329       -0.007  -0.162   0.000  -0.168
  330       -0.006  -0.148   0.000  -0.153
  331       -0.006  -0.162   0.000  -0.169
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.160   0.000  -0.167
  335       -0.006  -0.082   0.000  -0.088
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.163
  339       -0.007  -0.163   0.000  -0.170
  340       -0.006  -0.157   0.000  -0.163
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.163   0.000  -0.170
  343        0.005   0.138   0.000   0.143
  344        0.006   0.149   0.000   0.156
  345        0.006   0.150   0.000   0.156
  346        0.005   0.137   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.138   0.000   0.143
  349        0.005   0.134   0.000   0.140
  350        0.006   0.150   0.000   0.155
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.162   0.000  -0.168
  353       -0.007  -0.166   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.169   0.000  -0.175
  356       -0.007  -0.167   0.000  -0.174
  357       -0.007  -0.167   0.000  -0.173
  358       -0.007  -0.170   0.000  -0.176
  359        0.007   0.157   0.000   0.164
  360        0.007   0.159   0.000   0.166
  361        0.007   0.158   0.000   0.164
  362        0.007   0.159   0.000   0.165
  363        0.006   0.092   0.000   0.098
  364        0.007   0.158   0.000   0.165
  365        0.006   0.087   0.000   0.093
  366        0.007   0.159   0.000   0.166
  367        0.002   0.005   0.047   0.054
  368       -0.000   0.000  -0.002  -0.002
--------------------------------------------------
tot         -0.003   0.006  -0.133  -0.129
 
    FORLOC:  cpu time    0.4729: real time    0.4729
    FORNL :  cpu time  768.5922: real time  768.6436
    STRESS:  cpu time  912.1313: real time  912.2705
    FORCOR:  cpu time    1.3098: real time    1.3165
    OFIELD:  cpu time    0.0030: real time    0.0024

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9115.83100  9115.83100  9115.83100
  Ewald  -56421.51197-56540.12676-57138.16839  -765.48769  -383.15874  -735.09509
  Hartree 41572.05181 41516.12426 40983.74787  -438.40164  -346.95271  -503.06093
  E(xc)  -15304.53129-15305.54678-15304.96525    -1.14034    -0.54369    -1.03216
  Local  -27296.53710-27121.50114-26006.17049  1192.85856   736.64252  1235.38025
  n-local -8772.62769 -8776.95183 -8773.05326     0.04586     3.63058     2.47594
  augment 12414.59731 12412.01447 12419.81707     1.10986    -1.20602    -1.84840
  Kinetic 44696.29929 44703.46610 44705.37431    10.02955    -4.68739     2.55411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.57136     3.30930     2.41285    -0.98583     3.72455    -0.62628
  in kB       0.98655     0.91416     0.66652    -0.27232     1.02886    -0.17300
  external pressure =        0.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5799.97
      direct lattice vectors                 reciprocal lattice vectors
    17.978524655 -0.075465838 -0.099216390     0.055624623  0.000237471  0.000309809
    -0.075776265 17.928409955 -0.137021583     0.000236502  0.055781657  0.000426873
    -0.099645196 -0.137293537 17.996031784     0.000308472  0.000426030  0.055572764

  length of vectors
    17.978956804 17.929093688 17.996831351     0.055625993  0.055783792  0.055575253


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.619E+02 0.106E+03   -.157E+03 -.612E+02 -.105E+03   -.214E+01 -.670E+00 -.427E+00
   0.155E+03 0.543E+02 0.989E+02   -.153E+03 -.539E+02 -.970E+02   -.196E+01 -.409E+00 -.199E+01
   0.154E+03 0.599E+02 0.111E+03   -.153E+03 -.594E+02 -.109E+03   -.173E+01 -.500E+00 -.211E+01
   0.159E+03 0.667E+02 0.932E+02   -.157E+03 -.659E+02 -.928E+02   -.223E+01 -.813E+00 -.429E+00
   0.148E+03 0.559E+02 0.129E+03   -.147E+03 -.558E+02 -.126E+03   -.179E+01 -.124E+00 -.245E+01
   0.155E+03 0.677E+02 0.728E+02   -.152E+03 -.668E+02 -.720E+02   -.248E+01 -.892E+00 -.755E+00
   0.156E+03 0.634E+02 0.126E+03   -.153E+03 -.629E+02 -.125E+03   -.236E+01 -.505E+00 -.540E+00
   0.150E+03 0.700E+02 0.728E+02   -.148E+03 -.693E+02 -.705E+02   -.208E+01 -.689E+00 -.228E+01
   -.749E+02 -.634E+02 0.160E+03   0.735E+02 0.618E+02 -.158E+03   0.141E+01 0.164E+01 -.237E+01
   -.706E+02 -.661E+02 0.967E+02   0.690E+02 0.642E+02 -.943E+02   0.156E+01 0.180E+01 -.242E+01
   -.784E+02 -.683E+02 0.156E+03   0.769E+02 0.667E+02 -.154E+03   0.147E+01 0.158E+01 -.223E+01
   -.740E+02 -.860E+02 0.985E+02   0.725E+02 0.842E+02 -.960E+02   0.152E+01 0.183E+01 -.252E+01
   -.983E+02 -.630E+02 0.138E+03   0.969E+02 0.614E+02 -.136E+03   0.145E+01 0.165E+01 -.228E+01
   -.101E+03 -.636E+02 0.125E+03   0.996E+02 0.620E+02 -.122E+03   0.148E+01 0.166E+01 -.240E+01
   -.957E+02 -.704E+02 0.141E+03   0.943E+02 0.687E+02 -.139E+03   0.145E+01 0.171E+01 -.242E+01
   -.969E+02 -.676E+02 0.123E+03   0.954E+02 0.660E+02 -.120E+03   0.150E+01 0.161E+01 -.226E+01
   -.971E+02 0.163E+03 -.110E+03   0.957E+02 -.161E+03 0.109E+03   0.130E+01 -.186E+01 0.131E+01
   -.122E+03 0.126E+03 -.677E+02   0.121E+03 -.124E+03 0.665E+02   0.109E+01 -.228E+01 0.123E+01
   -.922E+02 0.174E+03 -.107E+03   0.909E+02 -.172E+03 0.105E+03   0.126E+01 -.180E+01 0.107E+01
   -.123E+03 0.133E+03 -.695E+02   0.121E+03 -.131E+03 0.682E+02   0.117E+01 -.237E+01 0.135E+01
   -.141E+03 0.127E+03 -.827E+02   0.140E+03 -.125E+03 0.816E+02   0.113E+01 -.229E+01 0.118E+01
   -.134E+03 0.131E+03 -.765E+02   0.133E+03 -.128E+03 0.752E+02   0.116E+01 -.232E+01 0.131E+01
   -.147E+03 0.134E+03 -.851E+02   0.146E+03 -.132E+03 0.839E+02   0.112E+01 -.235E+01 0.128E+01
   -.136E+03 0.129E+03 -.727E+02   0.135E+03 -.127E+03 0.715E+02   0.117E+01 -.232E+01 0.119E+01
   0.168E+03 -.408E+02 -.138E+03   -.166E+03 0.391E+02 0.137E+03   -.201E+01 0.163E+01 0.111E+01
   0.163E+03 -.362E+02 -.129E+03   -.161E+03 0.347E+02 0.127E+03   -.200E+01 0.151E+01 0.120E+01
   0.170E+03 -.444E+02 -.139E+03   -.168E+03 0.428E+02 0.138E+03   -.196E+01 0.157E+01 0.116E+01
   0.167E+03 -.439E+02 -.129E+03   -.165E+03 0.423E+02 0.128E+03   -.205E+01 0.159E+01 0.114E+01
   0.142E+03 -.584E+02 -.164E+03   -.140E+03 0.574E+02 0.163E+03   -.213E+01 0.102E+01 0.992E+00
   0.165E+03 -.384E+02 -.121E+03   -.163E+03 0.368E+02 0.120E+03   -.210E+01 0.158E+01 0.117E+01
   0.139E+03 -.779E+02 -.158E+03   -.137E+03 0.769E+02 0.157E+03   -.216E+01 0.100E+01 0.953E+00
   0.162E+03 -.407E+02 -.124E+03   -.159E+03 0.392E+02 0.123E+03   -.204E+01 0.147E+01 0.121E+01
   0.119E+03 0.840E+02 0.103E+03   -.118E+03 -.826E+02 -.101E+03   -.871E+00 -.140E+01 -.111E+01
   0.653E+02 0.958E+02 0.942E+02   -.639E+02 -.945E+02 -.930E+02   -.134E+01 -.122E+01 -.117E+01
   0.117E+03 0.752E+02 0.107E+03   -.116E+03 -.738E+02 -.106E+03   -.768E+00 -.132E+01 -.978E+00
   0.659E+02 0.922E+02 0.906E+02   -.644E+02 -.909E+02 -.894E+02   -.146E+01 -.135E+01 -.122E+01
   0.318E+02 0.950E+02 0.903E+02   -.303E+02 -.937E+02 -.892E+02   -.150E+01 -.126E+01 -.114E+01
   0.526E+02 0.965E+02 0.922E+02   -.510E+02 -.952E+02 -.909E+02   -.155E+01 -.130E+01 -.125E+01
   0.341E+02 0.874E+02 0.941E+02   -.325E+02 -.860E+02 -.929E+02   -.165E+01 -.143E+01 -.126E+01
   0.510E+02 0.908E+02 0.897E+02   -.495E+02 -.896E+02 -.885E+02   -.144E+01 -.121E+01 -.117E+01
   -.743E+02 -.187E+03 0.116E+03   0.729E+02 0.186E+03 -.115E+03   0.142E+01 0.110E+01 -.115E+01
   -.844E+02 -.191E+03 0.123E+03   0.833E+02 0.189E+03 -.122E+03   0.113E+01 0.167E+01 -.984E+00
   -.637E+02 -.185E+03 0.124E+03   0.625E+02 0.183E+03 -.123E+03   0.119E+01 0.182E+01 -.105E+01
   -.864E+02 -.186E+03 0.119E+03   0.851E+02 0.185E+03 -.118E+03   0.129E+01 0.106E+01 -.109E+01
   -.149E+03 -.167E+03 0.140E+03   0.149E+03 0.165E+03 -.139E+03   0.562E+00 0.172E+01 -.822E+00
   -.958E+02 -.186E+03 0.118E+03   0.945E+02 0.185E+03 -.117E+03   0.129E+01 0.102E+01 -.109E+01
   -.155E+03 -.174E+03 0.139E+03   0.154E+03 0.173E+03 -.138E+03   0.609E+00 0.112E+01 -.899E+00
   -.929E+02 -.191E+03 0.119E+03   0.918E+02 0.190E+03 -.118E+03   0.111E+01 0.177E+01 -.942E+00
   -.976E+02 0.137E+03 -.739E+02   0.959E+02 -.136E+03 0.727E+02   0.166E+01 -.131E+01 0.118E+01
   -.106E+03 0.147E+03 -.863E+02   0.105E+03 -.145E+03 0.854E+02   0.156E+01 -.212E+01 0.913E+00
   -.954E+02 0.143E+03 -.690E+02   0.938E+02 -.141E+03 0.679E+02   0.161E+01 -.215E+01 0.103E+01
   -.103E+03 0.136E+03 -.916E+02   0.101E+03 -.134E+03 0.906E+02   0.161E+01 -.132E+01 0.103E+01
   -.136E+03 0.148E+03 -.534E+02   0.135E+03 -.146E+03 0.524E+02   0.145E+01 -.214E+01 0.103E+01
   -.121E+03 0.139E+03 -.102E+03   0.120E+03 -.138E+03 0.101E+03   0.156E+01 -.124E+01 0.104E+01
   -.137E+03 0.129E+03 -.548E+02   0.135E+03 -.127E+03 0.536E+02   0.151E+01 -.137E+01 0.116E+01
   -.122E+03 0.138E+03 -.103E+03   0.120E+03 -.136E+03 0.102E+03   0.145E+01 -.208E+01 0.879E+00
   0.756E+02 -.133E+03 -.125E+03   -.739E+02 0.132E+03 0.123E+03   -.168E+01 0.110E+01 0.205E+01
   0.576E+02 -.137E+03 -.157E+03   -.561E+02 0.136E+03 0.156E+03   -.139E+01 0.975E+00 0.185E+01
   0.775E+02 -.133E+03 -.118E+03   -.761E+02 0.132E+03 0.116E+03   -.139E+01 0.107E+01 0.192E+01
   0.594E+02 -.134E+03 -.168E+03   -.579E+02 0.133E+03 0.166E+03   -.153E+01 0.114E+01 0.204E+01
   0.308E+02 -.133E+03 -.135E+03   -.291E+02 0.132E+03 0.133E+03   -.164E+01 0.989E+00 0.195E+01
   0.368E+02 -.137E+03 -.157E+03   -.351E+02 0.136E+03 0.155E+03   -.171E+01 0.111E+01 0.193E+01
   0.270E+02 -.140E+03 -.136E+03   -.252E+02 0.138E+03 0.134E+03   -.176E+01 0.116E+01 0.208E+01
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   -.109E+03 -.118E+03 -.116E+03   0.107E+03 0.129E+03 0.115E+03   0.191E+01 -.112E+02 0.108E+01
   -.108E+03 -.121E+03 -.106E+03   0.106E+03 0.132E+03 0.105E+03   0.198E+01 -.112E+02 0.108E+01
   -.108E+03 -.120E+03 -.117E+03   0.106E+03 0.131E+03 0.116E+03   0.194E+01 -.113E+02 0.107E+01
   0.115E+03 -.117E+03 0.114E+03   -.112E+03 0.128E+03 -.113E+03   -.300E+01 -.110E+02 -.126E+01
   0.115E+03 -.118E+03 0.123E+03   -.112E+03 0.129E+03 -.121E+03   -.303E+01 -.111E+02 -.122E+01
   0.119E+03 -.118E+03 0.115E+03   -.116E+03 0.129E+03 -.114E+03   -.304E+01 -.110E+02 -.122E+01
   0.117E+03 -.121E+03 0.121E+03   -.115E+03 0.132E+03 -.120E+03   -.291E+01 -.110E+02 -.117E+01
   -.227E+02 -.218E+03 -.172E+02   0.260E+02 0.228E+03 0.192E+02   -.331E+01 -.102E+02 -.198E+01
   0.116E+03 -.117E+03 0.125E+03   -.113E+03 0.128E+03 -.124E+03   -.297E+01 -.111E+02 -.124E+01
   -.250E+02 -.228E+03 -.170E+02   0.283E+02 0.238E+03 0.191E+02   -.328E+01 -.102E+02 -.206E+01
   0.117E+03 -.121E+03 0.126E+03   -.114E+03 0.132E+03 -.125E+03   -.302E+01 -.111E+02 -.126E+01
   0.435E+02 -.339E+02 -.101E+02   -.443E+02 0.344E+02 0.105E+02   0.196E+00 -.111E+00 -.101E+00
   0.376E+02 -.426E+02 0.145E+01   -.382E+02 0.431E+02 -.140E+01   0.224E+00 -.127E+00 -.120E+00
 -----------------------------------------------------------------------------------------------
   0.761E+02 0.330E+02 0.289E+02   -.384E-11 0.596E-11 -.118E-11   -.756E+02 -.329E+02 -.288E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34590      1.40271      1.35860        -0.001044      0.010869      0.021959
      1.28401      1.33165     10.37288         0.007948      0.010921     -0.050802
      1.30203     10.36914      1.29456        -0.015177      0.000374      0.005950
      1.25480     10.30036     10.29536        -0.006120     -0.004587     -0.011312
     10.34145      1.36207      1.29897        -0.007264     -0.004063      0.010936
     10.29771      1.29066     10.32630        -0.022369      0.019183     -0.010641
     10.30798     10.32461      1.22795         0.006224     -0.011300      0.003800
     10.25329     10.26278     10.25880        -0.005614     -0.008960     -0.033616
      7.64113      7.64987      1.27369        -0.014433      0.004325     -0.007702
      7.60136      7.59386     10.31529        -0.021704     -0.065347     -0.022873
      7.60655     16.61408      1.20603        -0.000369      0.020721      0.010907
      7.55721     16.53309     10.24193        -0.015307      0.018971     -0.011971
     16.63431      7.61346      1.24064         0.031232      0.000881      0.002064
     16.58484      7.54051     10.24775         0.009922      0.006535     -0.002882
     16.59754     16.56457      1.17171        -0.003433      0.007682      0.007397
     16.55451     16.50167     10.17973         0.002664      0.011012     -0.007585
      7.66655      1.22239      7.60551        -0.075968      0.035097      0.035883
      7.64826      1.22520     16.60649        -0.006420      0.005847      0.000939
      7.63786     10.19508      7.54180        -0.047359     -0.037788      0.017823
      7.60960     10.18963     16.53737        -0.021595     -0.008955      0.019016
     16.69107      1.25615      7.55484         0.004188     -0.000109     -0.005382
     16.63505      1.18816     16.55649        -0.016188     -0.002756      0.024797
     16.64462     10.21998      7.48829         0.001993      0.004007      0.006379
     16.59853     10.15073     16.48687         0.014412     -0.007229      0.012169
      1.33530      7.60211      7.68446         0.018389     -0.017833      0.013819
      1.28950      7.52900     16.68584         0.010119     -0.000284      0.021757
      1.29606     16.55738      7.61473         0.011955      0.000348      0.004124
      1.25749     16.49227     16.61729         0.001336     -0.004540      0.028670
     10.36686      7.63813      7.63917         0.006300     -0.015013      0.034477
     10.29144      7.49442     16.63928         0.007912     -0.009377      0.023298
     10.33099     16.58789      7.57811         0.013614      0.040961      0.005386
     10.24697     16.44920     16.56699         0.012538      0.010227      0.010461
      5.71662      5.79526      5.77093         0.008508     -0.010834      0.062586
      5.72897      5.71004     14.79029         0.009868      0.006723     -0.022228
      5.66697     14.75524      5.71006        -0.009496      0.033682      0.000415
      5.69554     14.66384     14.72241         0.012091      0.002580     -0.008661
     14.77383      5.74593      5.73201         0.007830      0.006508     -0.010933
     14.72412      5.66733     14.74242         0.002031      0.000134     -0.001727
     14.74241     14.69511      5.66873         0.002219      0.005030     -0.008213
     14.68151     14.63109     14.66902         0.001408      0.004605     -0.014100
      3.04918      3.11715      5.77286         0.017972      0.011784      0.027439
      3.00620      3.05126     14.78030         0.013455      0.034392      0.001117
      3.01142     12.08716      5.70509        -0.003476      0.015126      0.000416
      2.97161     12.02192     14.71222        -0.004906     -0.007327      0.008654
     12.13084      3.06524      5.71601         0.030833     -0.015619      0.017360
     12.00963      3.01730     14.73283        -0.007944     -0.000518     -0.005640
     12.08985     12.02890      5.65225         0.049465      0.005246     -0.001904
     11.96915     11.98140     14.66282         0.006103      0.017677     -0.005905
      3.11295      5.72296      3.02708         0.009817      0.001116      0.000118
      3.06551      5.66060     12.05018         0.023930      0.001487     -0.036575
      3.07639     14.68874      2.96626         0.001545     -0.015407     -0.003582
      3.03145     14.61203     11.97208         0.023180      0.001114     -0.011546
     12.13344      5.69378      2.98706         0.006625     -0.046980     -0.017063
     12.07852      5.62784     12.00350        -0.000747      0.008556     -0.003531
     12.09409     14.64265      2.91170         0.022326      0.004563      0.002879
     12.03448     14.58668     11.93726         0.009397      0.012801      0.011336
      5.80619      3.05982      3.13087         0.014779      0.013529      0.021841
      5.76137      2.97478     12.17156         0.037791     -0.000314     -0.050034
      5.76996     12.02295      3.07276        -0.008971      0.013523      0.013205
      5.72671     11.95390     12.09106         0.009828     -0.013980      0.015613
     14.81033      3.01737      3.09142         0.024957     -0.009023      0.000159
     14.75596      2.95360     12.09507        -0.003656      0.013367      0.006188
     14.77025     11.98462      3.01801         0.022089      0.014694      0.011166
     14.71497     11.91362     12.03231         0.014994     -0.006029      0.016602
      2.07534      4.30039     17.94527        -0.018191      0.006285      0.015224
      2.11586      4.37252      8.94745         0.026920     -0.008406      0.015625
      2.03754     13.26612     17.87557        -0.021652     -0.023508      0.004084
      2.08497     13.33510      8.88155        -0.008426      0.001211     -0.000243
     11.07204      4.26730     17.89529        -0.016876     -0.012668     -0.003006
     11.16240      4.31323      8.94428        -0.038313      0.010846      0.035135
     11.03459     13.22253     17.82674        -0.012178     -0.007069      0.028837
     11.12103     13.27074      8.87468        -0.012833      0.039414      0.026479
      8.93230      2.12797      4.31334        -0.037127     -0.059891     -0.058088
      8.90798      2.08391     13.37317        -0.036647      0.001243     -0.063543
      8.90749     11.08047      4.24163        -0.003621     -0.044017     -0.023193
      8.85699     11.06375     13.30566        -0.031278     -0.015762     -0.030266
     17.93564      2.11750      4.30791         0.001005     -0.022803     -0.007148
     17.87616      2.05947     13.32391        -0.029423     -0.000540     -0.029607
     17.88238     11.09655      4.25034        -0.023315     -0.023043     -0.034602
     17.84775     11.01737     13.24675        -0.016220     -0.023928     -0.013537
      8.97314      6.66950      4.34667        -0.090354     -0.008946      0.085074
      8.85754     15.50986     13.34286         0.028919      0.034966      0.009534
     17.87337      6.51473     13.35959         0.030018      0.015463      0.011109
     -0.09053     15.61944      4.38416         0.023364      0.017086      0.007307
      4.44645      8.90823      6.65041        -0.023177     -0.015485      0.014981
      4.39014      8.84055     15.64186        -0.040215      0.009706      0.015420
      4.46531     -0.06387      6.69828        -0.011358      0.044914      0.025611
      4.43950     -0.13877     15.72275        -0.009609      0.029387      0.005930
     13.43967      8.86988      6.58549        -0.009376     -0.008661      0.015517
     13.39686      8.79241     15.60633        -0.027512      0.024075      0.026989
     13.41788     17.81617      6.53523         0.021415     -0.009125      0.033543
     13.42214     -0.16683     15.65880        -0.053910      0.024664      0.014220
      2.04630     17.79513     13.31316        -0.022902      0.009752     -0.010374
      2.13353      8.90074      4.36793        -0.017921     -0.007701      0.014781
     11.10205     17.81971      4.25106        -0.049173     -0.010375      0.000645
     11.08700      8.79990     13.33048        -0.046417      0.013464      0.011311
      6.74167      4.47141     -0.05775        -0.022573      0.011179      0.009951
      6.65071      4.42135      8.99234         0.009438     -0.059559     -0.011027
      6.70428     13.43314     -0.12479        -0.006831     -0.004418      0.054480
      6.61303     13.38129      8.91976        -0.021130      0.016112     -0.004136
     15.73039      4.43386     -0.10548        -0.022757      0.013909      0.037792
     15.67960      4.36526      8.89049        -0.024240     -0.006771      0.021055
     15.68833     13.39189     -0.17508        -0.004418      0.025832     -0.009878
     15.64098     13.32301      8.82624        -0.012010     -0.000020      0.034774
      8.89656      6.55356     13.41291         0.015097     -0.007661      0.000749
      8.92353     15.61566      4.28350        -0.056650      0.026058      0.062349
     17.91928      6.58045      4.34728         0.018223      0.004493     -0.000618
     17.83726     15.47487     13.28571         0.001323      0.002551      0.012560
      4.39041      8.90750      2.13489        -0.049505      0.025658      0.005544
      4.34768      8.85516     11.13406         0.003000     -0.037313     -0.030113
      4.36084     17.87831      2.05389        -0.022089      0.021208      0.026239
      4.29508     17.78962     11.08082        -0.022067      0.015480     -0.034117
     13.39545      8.88245      2.07511        -0.014752      0.005266     -0.004545
     13.33273      8.80468     11.08985        -0.045872      0.008743     -0.014342
     13.34632     17.82877      2.01696        -0.047432      0.004377      0.003833
     13.30978     17.77290     11.01179        -0.028254      0.019911     -0.015328
      4.43010      2.18102     -0.03795        -0.031938      0.003480      0.036473
      4.36176      2.09655      8.96389        -0.001926      0.061918      0.083276
      4.39222     11.14614     -0.10554        -0.035891     -0.001389      0.042575
      4.33722     11.07900      8.89251        -0.046964      0.002275      0.065515
     13.42364      2.14405     -0.08571        -0.024797     -0.000776      0.027565
     13.38262      2.07263      8.91441        -0.042559     -0.028048      0.065053
     13.38432     11.10531     -0.15081         0.010156      0.005930      0.027765
     13.33690     11.03532      8.84281        -0.031048     -0.007927      0.050085
      2.15698     -0.02713      4.44661        -0.015274      0.007321      0.004449
      2.07045      8.87832     13.39187        -0.019859     -0.012715     -0.001701
     11.11141     -0.13217     13.41086        -0.030826      0.015603     -0.016640
     11.12786      8.90561      4.32879        -0.044378     -0.001413     -0.014491
      6.67445      8.89925      4.37758        -0.091398      0.016578      0.065718
      6.62617      8.82374     13.39284        -0.044280      0.002951     -0.020698
      6.63363     17.85520      4.30865        -0.091986      0.006238      0.054096
      6.58993     17.77578     13.32325        -0.030324      0.032566     -0.020183
     15.66079      8.85450      4.32974        -0.034764     -0.007742      0.029600
     15.61285      8.78204     13.33791        -0.048821      0.042802     -0.044063
     15.62909     17.81163      4.26060        -0.048698      0.000839      0.020904
     15.57639     17.74357     13.26816        -0.062667      0.080815      0.007599
     -0.01238      4.43265      2.18827        -0.033586     -0.053480     -0.005132
     -0.06671      4.36614     11.19205        -0.031460     -0.073382      0.007094
     -0.05376     13.39479      2.11829         0.008287     -0.031928     -0.010084
     -0.10093     13.32399     11.12285        -0.048097     -0.028242     -0.014663
      8.98256      4.39728      2.13051        -0.073757     -0.034259     -0.015774
      8.93919      4.32885     11.15713        -0.081651     -0.086296     -0.016498
      8.94659     13.35063      2.06257        -0.051468      0.004447      0.027111
      8.89594     13.28682     11.08106        -0.054279     -0.007618     -0.024819
      8.86698      4.33101     15.65613        -0.086548     -0.008792     -0.040319
      8.82807     13.29299     15.58792        -0.059536     -0.011477     -0.016197
     17.89429      4.36124      6.59639        -0.031174      0.011431      0.031407
     17.84684      4.29441     15.60571        -0.009924     -0.017342     -0.019320
     17.85867     13.32377      6.53404        -0.068851      0.027920      0.028020
     17.81076     13.25225     15.53499        -0.063601      0.043298      0.005429
      4.42082      6.63421      8.90493        -0.015616     -0.040605      0.023452
      4.37690      6.56133     17.90355        -0.052492     -0.028883     -0.007359
      4.38272     15.59032      8.83720         0.013277      0.009018     -0.090007
      4.34084     15.51486     17.83644        -0.037389      0.016984      0.042874
     13.43005      6.59880      8.85534        -0.037977     -0.013973      0.003231
     13.37120      6.52208     17.85803        -0.046173     -0.030857     -0.004349
     13.39438     15.54653      8.79204        -0.046463      0.016832      0.013167
     13.33158     15.48138     17.78471        -0.046358      0.005327     -0.022529
      0.16169      0.17469      0.15229        -0.020739     -0.004478     -0.005687
      0.10337      0.09968      9.14055        -0.006345      0.004013     -0.002036
      0.11615      9.13832      0.07610         0.001220     -0.011351     -0.016482
      0.06670      9.07509      9.08007        -0.007288     -0.008202      0.006105
      9.14794      0.13195      0.08835        -0.013027     -0.003393     -0.029984
      9.10791      0.06345      9.09732        -0.027755      0.024086      0.005510
      9.11789      9.10300      0.03506        -0.045929     -0.012478     -0.036137
      9.06928      9.04218      9.01639        -0.036465     -0.018172      0.006559
      4.42172      4.42132      4.43894        -0.017858     -0.001501      0.028452
      4.39017      4.34851     13.46092         0.005567     -0.010394     -0.030885
      4.40004     13.38091      4.37779        -0.029595     -0.005383     -0.007357
      4.34141     13.31467     13.38460        -0.007711      0.004885     -0.000618
     13.44574      4.38537      4.39350        -0.006036     -0.046366      0.022068
     13.37369      4.31404     13.40265        -0.005456     -0.002191     -0.002607
     13.39033     13.33826      4.32635         0.001057      0.018969      0.013758
     13.34667     13.27085     13.33367        -0.003770      0.012531     -0.003614
      3.19149      3.18990      8.03215         0.030613     -0.051115     -0.002939
      3.16012      3.12979     17.04132         0.016085     -0.039939     -0.027679
      3.17219     12.16875      7.96432        -0.029262      0.010569      0.016332
      3.12248     12.09051     16.96551        -0.010428     -0.014974     -0.021510
     12.21953      3.16105      7.97764        -0.044437      0.022352     -0.001469
     12.15412      3.09116     16.98552        -0.007415     -0.032052     -0.017406
     12.16994     12.11404      7.89838        -0.032697      0.021990      0.035185
     12.11938     12.04602     16.92344        -0.079809      0.063118     -0.024045
      5.60208      5.64689      8.01813         0.005938     -0.050348     -0.018568
      5.56294      5.57842     17.03436         0.026434     -0.015951     -0.031677
      5.56674     14.60642      7.95101        -0.014741     -0.015575      0.019382
      5.52685     14.53475     16.96473         0.007290     -0.006533     -0.057477
     14.60183      5.61067      7.97599         0.039559     -0.043703     -0.006639
     14.55165      5.54073     16.98330         0.047771     -0.062412     -0.046893
     14.56067     14.55771      7.90834         0.034093     -0.036048     -0.035132
     14.51053     14.49528     16.91248         0.017634     -0.012573     -0.045152
      5.66635      3.25372      0.92629         0.006229      0.016923      0.012810
      5.59218      3.16988      9.94335        -0.010710      0.010362      0.065838
      5.63086     12.21422      0.86242         0.019574      0.028868     -0.003955
      5.55672     12.14569      9.88466        -0.021932      0.033624      0.059239
     14.65486      3.21739      0.88221         0.000795      0.003564     -0.004303
     14.60251      3.15060      9.88121         0.026701      0.038924      0.041773
     14.61362     12.17634      0.81984         0.007480      0.047863     -0.057047
     14.56241     12.10375      9.81264         0.023761      0.030386      0.007746
      3.26672      5.73548      0.79020         0.001003      0.028848     -0.020990
      3.20591      5.67410      9.78529         0.027073      0.008430     -0.031774
      3.22809     14.69250      0.71946         0.040613      0.057117     -0.022867
      3.17889     14.62944      9.72219        -0.029824      0.031127      0.031565
     12.25809      5.70075      0.74011        -0.015638     -0.004807     -0.026512
     12.22936      5.64338      9.75632        -0.029357     -0.028327     -0.031377
     12.22307     14.65592      0.67379        -0.013468      0.029225     -0.014182
     12.18884     14.58905      9.68184         0.013338      0.004608     -0.010856
      8.02760      3.31326      3.16334         0.082480     -0.021530      0.045670
      7.99799      3.21520     12.17195         0.019483      0.007421     -0.032730
      8.00533     12.25587      3.10082         0.017560      0.035795     -0.044171
      7.95042     12.18443     12.09413        -0.001546     -0.001153     -0.009313
     17.03062      3.24616      3.10877         0.043959     -0.012800     -0.008005
     16.97357      3.18289     12.11594         0.014882      0.022825     -0.040858
     16.98045     12.21772      3.03719         0.062542     -0.034965      0.040111
     16.94044     12.14060     12.04348         0.028675     -0.010785     -0.007177
      7.98343      5.58783      5.60242         0.166448     -0.198966      0.145988
      7.97040      5.48998     14.65827         0.026996     -0.033571      0.033338
      7.93619     14.53656      5.54335         0.175967     -0.186334      0.133378
      7.92887     14.44308     14.58724         0.012821     -0.010645      0.032884
     17.00183      5.51808      5.59771         0.006874     -0.024152      0.027022
     16.95119      5.44611     14.60711        -0.003636      0.001884      0.014446
     16.96432     14.47550      5.53276         0.018474     -0.000942      0.016602
     16.91522     14.40884     14.53675         0.044255      0.011789     -0.006923
      0.88825      5.58832      3.19438         0.048123      0.011293      0.029931
      0.82778      5.51987     12.20211         0.067614      0.017998      0.019249
      0.84509     14.54841      3.12728         0.011965      0.017489      0.032801
      0.80040     14.48066     12.12797         0.048918      0.015105      0.021822
      9.89133      5.54294      3.14659         0.029690      0.006729      0.053663
      9.84588      5.48001     12.16061         0.043854      0.019761      0.013908
      9.85740     14.49457      3.08409         0.036763     -0.001328      0.017584
      9.79521     14.44027     12.08324         0.049115      0.020123      0.032227
      0.81773      3.25076      5.72322         0.036635     -0.012438      0.028610
      0.76542      3.17819     14.73403         0.017194      0.037758      0.066348
      0.77451     12.21315      5.66164         0.026718     -0.030776      0.010439
      0.73606     12.14512     14.66284         0.037317     -0.027948      0.000707
      9.86423      3.20835      5.63678         0.254947     -0.220844     -0.178612
      9.77133      3.14210     14.68619         0.013439      0.000327      0.029308
      9.82662     12.15396      5.57523         0.150811     -0.107495     -0.081169
      9.72743     12.10622     14.61639         0.005336      0.011114      0.032557
      3.24250      7.96822      3.23267         0.022052      0.018412     -0.010661
      3.18164      7.86436     12.24631        -0.001534     -0.050594     -0.003450
      3.19952     16.88609      3.17080        -0.000927     -0.007472      0.003174
      3.14543     16.85763     12.17886         0.051189     -0.024640     -0.059350
     12.23265      7.88444      3.18930        -0.019231      0.030198      0.040943
     12.18321      7.87251     12.18563         0.024101     -0.021437     -0.035626
     12.20231     16.88187      3.11390         0.026383      0.044454     -0.005217
     12.14025     16.78596     12.12359        -0.000917     -0.047084     -0.007515
      5.70147      8.01437      5.56479         0.039909      0.024599     -0.020228
      5.65200      7.94646     14.57848         0.039667     -0.016683     -0.008122
      5.66206     16.97167      5.49701         0.026303      0.079989     -0.012839
      5.61238     16.89531     14.50567         0.027520     -0.025548     -0.001073
     14.68373      7.97459      5.51344         0.052658     -0.012306     -0.011616
     14.63497      7.90098     14.52164         0.071549     -0.067062     -0.061440
     14.65488     16.92086      5.44317         0.019964      0.039508     -0.009308
     14.60233     16.86659     14.45592         0.050547     -0.009240     -0.027424
      3.23505      0.86619      5.66621         0.001869      0.031067      0.032863
      3.18265      0.83664     14.68679         0.015259      0.080673      0.035543
      3.19648      9.88043      5.60559        -0.007712     -0.003662      0.007298
      3.14983      9.76819     14.61405         0.005398      0.018193      0.020344
     12.23087      0.86177      5.63762        -0.026015      0.021819      0.016959
     12.18148      0.76231     14.63252         0.016616      0.029888      0.034365
     12.19267      9.79751      5.55736         0.022448     -0.040480      0.048373
     12.14414      9.77152     14.57061        -0.020501      0.051479     -0.004230
      5.73043      0.81946      3.26242         0.007090      0.011467      0.015057
      5.67924      0.72577     12.26866         0.022982     -0.003312     -0.000910
      5.69512      9.78039      3.18964        -0.007654      0.007872      0.006877
      5.64692      9.71353     12.20296         0.029036     -0.017488      0.031071
     14.71927      0.77117      3.21274         0.010021     -0.015558      0.020004
     14.67003      0.71168     12.21888         0.065455      0.002082      0.078740
     14.67792      9.75218      3.15576        -0.058407     -0.025667     -0.045479
     14.63166      9.66785     12.14304         0.054076     -0.023434      0.056028
      7.66604      7.72829      3.50138         0.103657     -0.089403     -0.037110
      7.61670      7.62989     12.53478        -0.005049     -0.031680     -0.007502
      7.61675     16.66427      3.44091         0.041424     -0.036136     -0.053306
      7.57762     16.58607     12.45860         0.010043     -0.023878     -0.008039
     16.63828      7.65685      3.46977         0.038492     -0.052486      0.004381
     16.59653      7.59213     12.47147         0.017372     -0.034349      0.004979
     16.61353     16.62054      3.39743         0.007631     -0.011113     -0.028540
     16.55767     16.54921     12.40794         0.014284     -0.046083     -0.021096
      1.16873      1.17882      3.40680         0.010966      0.003778     -0.005426
      1.10340      1.09496     12.37949         0.016910     -0.017118     -0.132875
      1.11342     10.13371      3.29521        -0.010457     -0.032415      0.032841
      1.07867     10.07756     12.34420         0.011718      0.002953     -0.005118
     10.14893      1.08833      3.28530        -0.073741     -0.037673      0.025310
     10.11620      1.06835     12.36625        -0.007180      0.018632     -0.008960
     10.13772     10.08490      3.26206        -0.044008     -0.001194      0.065022
     10.06656     10.02674     12.25348        -0.028458     -0.010236     -0.040188
      1.11872      7.73520      5.38469         0.032279      0.023239     -0.005854
      1.06542      7.67842     14.39468        -0.017621      0.006673     -0.011441
      1.08018     16.70379      5.31785         0.009861      0.034577      0.029166
      1.03690     16.62604     14.32159        -0.008757     -0.019327      0.054374
     10.12455      7.72375      5.35106        -0.131633     -0.094552     -0.006786
     10.07682      7.63389     14.34566        -0.016002     -0.025850      0.003562
     10.07764     16.65484      5.28430         0.005203      0.019936     -0.015257
     10.02701     16.59851     14.27564        -0.012098      0.001089      0.000722
      7.70568      1.09201      5.33801         0.093390      0.086124      0.030517
      7.65138      1.03927     14.33068        -0.005499      0.022481      0.014392
      7.67428     10.06889      5.26719         0.015894      0.025775      0.030587
      7.61792     10.00819     14.26637         0.001831      0.025916      0.026190
     16.68710      1.07203      5.27542        -0.005574      0.019208      0.026797
     16.64125      1.00303     14.28328        -0.053070     -0.034145      0.031401
     16.64222     10.03758      5.21300         0.070923      0.062043      0.023329
     16.59477      9.97172     14.21205         0.025391      0.039728     -0.002642
      3.56461      7.59867      7.68479         0.035662     -0.017156     -0.055463
      3.51785      7.52904     16.69131         0.014320      0.015678     -0.040528
      3.52749     16.54764      7.60823         0.017976     -0.024246     -0.003008
      3.48294     16.48420     16.62368         0.011346     -0.025116     -0.022277
     12.57079      7.56505      7.63792         0.003465     -0.047897      0.020321
     12.51316      7.49022     16.64746        -0.001409      0.005315     -0.055978
     12.53326     16.50832      7.57336         0.041926     -0.007845     -0.014026
     12.47264     16.45034     16.57184         0.014924      0.012487     -0.031719
      3.34421      1.16289      1.18403        -0.013140     -0.012096     -0.015905
      3.28891      1.06612     10.18434        -0.005565      0.012951     -0.059816
      3.31062     10.12454      1.11244         0.008058     -0.028424     -0.018007
      3.25303     10.06014     10.11314        -0.016235     -0.039101     -0.010848
     12.34659      1.11881      1.12793        -0.022138     -0.025774     -0.018627
     12.29142      1.04950     10.12736        -0.081808     -0.006075     -0.032099
     12.29149     10.09037      1.06759         0.115151     -0.053595     -0.025365
     12.25041     10.01520     10.05283        -0.012374     -0.038105     -0.026111
      5.39551      1.10330      7.79164        -0.016218      0.060428      0.019450
      5.36186      1.04117     16.80941         0.008982     -0.022388     -0.048442
      5.37587     10.08302      7.73430        -0.017288      0.011588      0.014506
      5.32120     10.01348     16.72925         0.009118     -0.003275     -0.041645
     14.40408      1.07434      7.75506         0.045982     -0.003459     -0.034655
     14.34633      1.00935     16.74651         0.023686      0.000743     -0.044918
     14.35619     10.04699      7.66591         0.030710      0.080913      0.031083
     14.32017      9.96874     16.69782        -0.035195     -0.037735     -0.050534
      5.36907      7.69813      1.06894         0.024354     -0.019611     -0.011234
      5.32755      7.63762     10.05447         0.033200     -0.018538     -0.014376
      5.33919     16.66056      0.99091         0.003226     -0.032073     -0.037014
      5.28253     16.58111      9.99928         0.008395      0.037719      0.029049
     14.36697      7.66201      1.01206         0.029308      0.021357      0.022902
     14.31454      7.60392     10.01323         0.053156     -0.002654     -0.008410
     14.32343     16.61714      0.94964         0.030820     -0.003100      0.002110
     14.28376     16.55698      9.94099         0.069122     -0.025643     -0.028387
      7.72071      3.47753      7.66625         0.125093      0.070900     -0.080159
      7.68278      3.44575     16.64514         0.049315      0.016457     -0.064493
      7.67830     12.43939      7.59853         0.061629     -0.023594     -0.025105
      7.64408     12.40892     16.57802         0.035458      0.021754     -0.049521
     16.71313      3.47707      7.58959         0.034287      0.013092     -0.055739
     16.66438      3.41035     16.59574         0.038949     -0.015518     -0.063815
     16.67278     12.43986      7.52265         0.024808      0.020148     -0.037592
     16.62838     12.36905     16.52489         0.034176      0.017071     -0.047136
      1.13411      3.44324      1.22543         0.018405     -0.008326     -0.017319
      1.07205      3.37751     10.21837         0.032115     -0.007278     -0.030636
      1.09082     12.40993      1.14885         0.024440      0.012739     -0.039018
      1.04262     12.33800     10.15456         0.025016     -0.008369     -0.017980
     10.12425      3.40839      1.16584        -0.000189     -0.029380     -0.004968
     10.07571      3.33115     10.18151         0.025627      0.022404     -0.050512
     10.09080     12.36085      1.10942         0.029619      0.003541     -0.058017
     10.02434     12.29569     10.09622         0.035017     -0.004569     -0.039755
      7.87782      5.38605      1.14244         0.034133     -0.003062      0.021400
      7.85088      5.31608     10.14274        -0.000465     -0.000364      0.009627
      7.84127     14.34192      1.08167         0.021260     -0.001058      0.010330
      7.80862     14.27206     10.06587         0.036778      0.011857      0.029955
     16.86108      5.34352      1.10153        -0.004394     -0.013874     -0.018521
     16.80826      5.27202     10.09655        -0.002075      0.020015     -0.000533
     16.81927     14.29919      1.02626         0.019559      0.049360      0.008634
     16.77057     14.22970     10.02824         0.037471      0.020058      0.040353
      1.06442      5.34206      7.70294         0.042782     -0.032072      0.006901
      1.02227      5.26749     16.71054         0.010157      0.004661     -0.018358
      1.03076     14.29864      7.64028         0.024521      0.005850      0.005682
      0.98520     14.23057     16.63907         0.002545      0.022110     -0.034508
     10.09774      5.34709      7.68237         0.003444     -0.065340      0.004406
     10.01736      5.23355     16.65929         0.033244      0.016517     -0.002555
     10.04774     14.29822      7.61997         0.047737      0.024121      0.029591
      9.98166     14.18694     16.59650        -0.027802      0.050502     -0.058728
      8.93572      4.39571      6.63560        -0.572567      0.407093      0.224186
      8.88817     13.35048      6.57975        -0.376993      0.362851     -0.068102
 -----------------------------------------------------------------------------------
    total drift:                                0.435259      0.077826      0.104601


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.19686048 eV

  energy  without entropy=    -2620.10724857  energy(sigma->0) =    -2620.15205453
 
 d Force = 0.2784541E-01[-0.149E-01, 0.706E-01]  d Energy =-0.2343742E-02 0.302E-01
 d Force = 0.6590594E+01[ 0.563E+01, 0.755E+01]  d Ewald  = 0.4760578E+02-0.410E+02


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


    POTLOK:  cpu time    0.9139: real time    0.9721


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


 Conjugate gradient step on ions:
 trial-energy change:    0.002344  1 .order   -0.025794   -0.070365    0.018777
  (g-gl).g = 0.147E+00      g.g   = 0.146E+00  gl.gl    = 0.151E+00
 g(Force)  = 0.145E+00   g(Stress)= 0.510E-03 ortho     =-0.162E-02
 gamma     =   0.97700
 trial     =   0.48862
 opt step  =   0.38570  (harmonic =   0.38570) maximal distance =0.00613753
 next E    = -2620.226976   (d E  =  -0.02777)


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


    WAVPRE:  cpu time    0.3849: real time    0.4538
    FEWALD:  cpu time    0.0230: real time    0.0241
    GENKIN:  cpu time    0.1000: real time    0.1004
    ORTHCH:  cpu time  123.7572: real time  127.1371
    CHARGE:  cpu time   12.8430: real time   12.8850
     LOOP+:  cpu time19160.4542: real time19606.0651


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


    POTLOK:  cpu time    0.8789: real time    0.8858
    SETDIJ:  cpu time    0.0720: real time    0.0718
    TRIAL :  cpu time  426.1262: real time  431.8906
    CORREC:  cpu time   85.4170: real time   90.8080
    CHARGE:  cpu time   12.7141: real time   12.7717
    --------------------------------------------
      LOOP:  cpu time  525.6251: real time  536.8467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1356542E+00  (-0.3202925E-01)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      857.9834964 magnetization      -0.0921192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124065.03124226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89061009
  PAW double counting   =    310395.54803494  -316789.85475187
  entropy T*S    EENTRO =        -0.08901972
  eigenvalues    EBANDS =    -40379.24250361
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.06113089 eV

  energy without entropy =    -2619.97211117  energy(sigma->0) =    -2620.01662103


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




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


    POTLOK:  cpu time    0.8899: real time    0.8954
    SETDIJ:  cpu time    0.0860: real time    0.0870
    TRIAL :  cpu time  425.9732: real time  431.8027
    CORREC:  cpu time   81.2586: real time   91.0263
    CHARGE:  cpu time   12.6791: real time   12.6990
    --------------------------------------------
      LOOP:  cpu time  520.9008: real time  536.5546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3228190E-01  (-0.3887531E-01)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0378340 magnetization      -0.0921043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124069.56865102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.06784871
  PAW double counting   =    310401.04748818  -316795.88474351
  entropy T*S    EENTRO =        -0.08799813
  eigenvalues    EBANDS =    -40374.38466916
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.09341279 eV

  energy without entropy =    -2620.00541466  energy(sigma->0) =    -2620.04941372


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




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


    POTLOK:  cpu time    0.8789: real time    0.8846
    SETDIJ:  cpu time    0.0710: real time    0.0718
    TRIAL :  cpu time  422.0098: real time  432.1232
    CORREC:  cpu time   85.5080: real time   90.9444
    CHARGE:  cpu time   12.6281: real time   12.6469
    --------------------------------------------
      LOOP:  cpu time  521.1118: real time  536.7368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3887569E-01  (-0.2333463E-01)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0734547 magnetization      -0.0927261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124077.62865188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.45770987
  PAW double counting   =    310412.72155133  -316808.65793642
  entropy T*S    EENTRO =        -0.08830345
  eigenvalues    EBANDS =    -40365.65529697
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13228848 eV

  energy without entropy =    -2620.04398503  energy(sigma->0) =    -2620.08813675


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




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


    POTLOK:  cpu time    0.8799: real time    0.8860
    SETDIJ:  cpu time    0.0710: real time    0.0717
    TRIAL :  cpu time  425.1344: real time  432.0490
    CORREC:  cpu time   85.4490: real time   91.0319
    CHARGE:  cpu time   12.6521: real time   12.7002
    --------------------------------------------
      LOOP:  cpu time  524.2123: real time  536.8529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2286049E-01  (-0.1158401E-01)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0757907 magnetization      -0.0930323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124083.18398058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.72368368
  PAW double counting   =    310419.58499187  -316816.21104162
  entropy T*S    EENTRO =        -0.08895664
  eigenvalues    EBANDS =    -40359.69883259
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.15514897 eV

  energy without entropy =    -2620.06619233  energy(sigma->0) =    -2620.11067065


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




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


    POTLOK:  cpu time    0.8789: real time    0.8842
    SETDIJ:  cpu time    0.0710: real time    0.0718
    TRIAL :  cpu time  420.2561: real time  431.9255
    CORREC:  cpu time   89.8763: real time   91.0936
    CHARGE:  cpu time   12.7061: real time   12.7214
    --------------------------------------------
      LOOP:  cpu time  523.7964: real time  536.7876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1190535E-01  (-0.1337060E-01)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0637947 magnetization      -0.0931828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124083.46318659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.75821610
  PAW double counting   =    310417.57901034  -316814.18287771
  entropy T*S    EENTRO =        -0.08977184
  eigenvalues    EBANDS =    -40359.48759355
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.16705432 eV

  energy without entropy =    -2620.07728248  energy(sigma->0) =    -2620.12216840


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




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


    POTLOK:  cpu time    0.8809: real time    0.8867
    SETDIJ:  cpu time    0.0720: real time    0.0717
    TRIAL :  cpu time  423.9266: real time  431.7953
    CORREC:  cpu time   81.2466: real time   91.0448
    CHARGE:  cpu time   12.6281: real time   12.6776
    --------------------------------------------
      LOOP:  cpu time  518.7861: real time  536.5617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1415573E-01  (-0.5965718E-02)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0521591 magnetization      -0.0931347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124080.83262335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.69656116
  PAW double counting   =    310410.11952880  -316806.36615725
  entropy T*S    EENTRO =        -0.08948055
  eigenvalues    EBANDS =    -40362.42708130
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18121005 eV

  energy without entropy =    -2620.09172950  energy(sigma->0) =    -2620.13646977


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




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


    POTLOK:  cpu time    0.8799: real time    0.8859
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  426.1682: real time  432.0354
    CORREC:  cpu time   81.9575: real time   90.9656
    CHARGE:  cpu time   12.5911: real time   12.6517
    --------------------------------------------
      LOOP:  cpu time  521.6767: real time  536.7530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5985160E-02  (-0.4564937E-02)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0409853 magnetization      -0.0927612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124078.83068134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.61564496
  PAW double counting   =    310404.71588857  -316800.70761172
  entropy T*S    EENTRO =        -0.08923830
  eigenvalues    EBANDS =    -40364.60928884
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18719521 eV

  energy without entropy =    -2620.09795692  energy(sigma->0) =    -2620.14257606


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




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


    POTLOK:  cpu time    0.8809: real time    0.8869
    SETDIJ:  cpu time    0.0720: real time    0.0718
    TRIAL :  cpu time  420.4251: real time  432.0293
    CORREC:  cpu time   89.5854: real time   90.7880
    CHARGE:  cpu time   12.7501: real time   12.7994
    --------------------------------------------
      LOOP:  cpu time  523.7724: real time  536.6823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4551731E-02  (-0.3108865E-02)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0353272 magnetization      -0.0925532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124076.86974885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.52523201
  PAW double counting   =    310400.01882814  -316795.81706441
  entropy T*S    EENTRO =        -0.08970661
  eigenvalues    EBANDS =    -40366.67808926
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19174694 eV

  energy without entropy =    -2620.10204033  energy(sigma->0) =    -2620.14689364


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




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


    POTLOK:  cpu time    0.8809: real time    0.8873
    SETDIJ:  cpu time    0.0720: real time    0.0718
    TRIAL :  cpu time  420.9340: real time  431.5707
    CORREC:  cpu time   81.3096: real time   91.0872
    CHARGE:  cpu time   12.7031: real time   12.7171
    --------------------------------------------
      LOOP:  cpu time  515.9116: real time  536.3785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3213325E-02  (-0.1945416E-02)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0348430 magnetization      -0.0924021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124075.93553869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.46388740
  PAW double counting   =    310398.15489499  -316793.92800956
  entropy T*S    EENTRO =        -0.08959325
  eigenvalues    EBANDS =    -40367.57882152
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19496027 eV

  energy without entropy =    -2620.10536701  energy(sigma->0) =    -2620.15016364


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




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


    POTLOK:  cpu time    0.8789: real time    0.8853
    SETDIJ:  cpu time    0.0710: real time    0.0718
    TRIAL :  cpu time  427.8660: real time  432.0468
    CORREC:  cpu time   85.5520: real time   91.0996
    CHARGE:  cpu time   12.6671: real time   12.7262
    --------------------------------------------
      LOOP:  cpu time  527.0559: real time  536.8846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1953539E-02  (-0.1346287E-02)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0370491 magnetization      -0.0922199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124075.96314740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.44342886
  PAW double counting   =    310398.43464332  -316794.27576883
  entropy T*S    EENTRO =        -0.08968863
  eigenvalues    EBANDS =    -40367.46481023
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19691381 eV

  energy without entropy =    -2620.10722517  energy(sigma->0) =    -2620.15206949


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




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


    POTLOK:  cpu time    0.8999: real time    0.9056
    SETDIJ:  cpu time    0.0700: real time    0.0718
    TRIAL :  cpu time  426.1152: real time  431.8177
    CORREC:  cpu time   89.6224: real time   90.8024
    CHARGE:  cpu time   12.6821: real time   12.7323
    --------------------------------------------
      LOOP:  cpu time  529.3925: real time  536.4180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364106E-02  (-0.8366411E-03)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0394200 magnetization      -0.0921792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124076.46548421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.44996105
  PAW double counting   =    310399.83345005  -316795.77045471
  entropy T*S    EENTRO =        -0.08974858
  eigenvalues    EBANDS =    -40366.87439518
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19827791 eV

  energy without entropy =    -2620.10852933  energy(sigma->0) =    -2620.15340362


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




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


    POTLOK:  cpu time    0.8969: real time    0.9012
    SETDIJ:  cpu time    0.0700: real time    0.0716
    TRIAL :  cpu time  427.0731: real time  431.8737
    CORREC:  cpu time   85.4330: real time   90.9549
    CHARGE:  cpu time   12.6881: real time   12.7346
    --------------------------------------------
      LOOP:  cpu time  526.1640: real time  536.5844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8354622E-03  (-0.4839116E-03)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0409432 magnetization      -0.0921160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124077.08018485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.46869705
  PAW double counting   =    310401.09761813  -316797.09268119
  entropy T*S    EENTRO =        -0.08963091
  eigenvalues    EBANDS =    -40366.22114766
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19911337 eV

  energy without entropy =    -2620.10948247  energy(sigma->0) =    -2620.15429792


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




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


    POTLOK:  cpu time    0.8789: real time    0.8857
    SETDIJ:  cpu time    0.0700: real time    0.0716
    TRIAL :  cpu time  421.6329: real time  431.9308
    CORREC:  cpu time   80.9667: real time   90.7726
    CHARGE:  cpu time   12.6081: real time   12.6645
    --------------------------------------------
      LOOP:  cpu time  516.1965: real time  536.4066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4738430E-03  (-0.4222583E-03)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0418219 magnetization      -0.0921055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124077.41411335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.48710420
  PAW double counting   =    310401.75885589  -316797.76501330
  entropy T*S    EENTRO =        -0.08975017
  eigenvalues    EBANDS =    -40365.89512348
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.19958722 eV

  energy without entropy =    -2620.10983704  energy(sigma->0) =    -2620.15471213


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8870
    SETDIJ:  cpu time    0.0700: real time    0.0716
    TRIAL :  cpu time  421.2390: real time  431.7621
    CORREC:  cpu time   81.3646: real time   91.1477
    CHARGE:  cpu time   12.7051: real time   12.7298
    --------------------------------------------
      LOOP:  cpu time  516.2625: real time  536.6302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4289024E-03  (-0.4386337E-03)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0422574 magnetization      -0.0921183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124077.61213423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.50900740
  PAW double counting   =    310402.06859490  -316798.04096621
  entropy T*S    EENTRO =        -0.08979091
  eigenvalues    EBANDS =    -40365.75310154
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.20001612 eV

  energy without entropy =    -2620.11022521  energy(sigma->0) =    -2620.15512066


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8866
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  423.5546: real time  432.0558
    CORREC:  cpu time   85.5020: real time   90.8698
    CHARGE:  cpu time   12.6181: real time   12.6655
    --------------------------------------------
      LOOP:  cpu time  522.6435: real time  536.6314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4485117E-03  (-0.2029375E-03)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0423000 magnetization      -0.0920540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124077.81747101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.53146297
  PAW double counting   =    310402.26187126  -316798.17862310
  entropy T*S    EENTRO =        -0.08964811
  eigenvalues    EBANDS =    -40365.62624756
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.20046463 eV

  energy without entropy =    -2620.11081652  energy(sigma->0) =    -2620.15564058


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8861
    SETDIJ:  cpu time    0.0720: real time    0.0719
    TRIAL :  cpu time  426.7251: real time  431.9081
    CORREC:  cpu time   85.6490: real time   91.0420
    CHARGE:  cpu time   12.6001: real time   12.6578
    --------------------------------------------
      LOOP:  cpu time  525.9490: real time  536.6314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2006453E-03  (-0.1023937E-03)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0421689 magnetization      -0.0920471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124077.83428280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.53690951
  PAW double counting   =    310402.43282621  -316798.33092176
  entropy T*S    EENTRO =        -0.08962941
  eigenvalues    EBANDS =    -40365.63388206
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.20066528 eV

  energy without entropy =    -2620.11103587  energy(sigma->0) =    -2620.15585057


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8878
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  420.9620: real time  431.9829
    CORREC:  cpu time   81.1227: real time   90.9073
    CHARGE:  cpu time   12.6691: real time   12.6789
    --------------------------------------------
      LOOP:  cpu time  515.7276: real time  536.6050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016827E-03  (-0.1547781E-03)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0417163 magnetization      -0.0920412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124077.81542973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.53441629
  PAW double counting   =    310402.63884253  -316798.53934348
  entropy T*S    EENTRO =        -0.08970880
  eigenvalues    EBANDS =    -40365.64795689
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.20076696 eV

  energy without entropy =    -2620.11105816  energy(sigma->0) =    -2620.15591256


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time    0.8849: real time    0.8911
    SETDIJ:  cpu time    0.0720: real time    0.0717
    TRIAL :  cpu time  425.2723: real time  431.6690
    CORREC:  cpu time   85.4560: real time   90.8385
    CHARGE:  cpu time   12.6001: real time   12.6199
    --------------------------------------------
      LOOP:  cpu time  524.3063: real time  536.1491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1644971E-03  (-0.6689047E-04)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0412772 magnetization      -0.0920493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124077.71064864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.52231917
  PAW double counting   =    310403.09483882  -316799.01819800
  entropy T*S    EENTRO =        -0.08973108
  eigenvalues    EBANDS =    -40365.71786774
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.20093146 eV

  energy without entropy =    -2620.11120038  energy(sigma->0) =    -2620.15606592


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time    0.8889: real time    0.8954
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  419.9492: real time  432.0989
    CORREC:  cpu time   90.0023: real time   91.1794
    EDDIAG:  cpu time   62.5975: real time   65.3854
    CHARGE:  cpu time   12.8910: real time   12.9408
    --------------------------------------------
      LOOP:  cpu time  586.4159: real time  602.6161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6896898E-04  (-0.5418751E-04)
 number of electron    2881.9999726 magnetization      -0.0000011
 augmentation part      858.0406541 magnetization      -0.0920795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9114.45051593
  Ewald energy   TEWEN  =   -170086.42243376
  -Hartree energ DENC   =   -124077.63501895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.51432384
  PAW double counting   =    310403.21929436  -316799.15343440
  entropy T*S    EENTRO =        -0.08968006
  eigenvalues    EBANDS =    -40365.77476792
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.20100043 eV

  energy without entropy =    -2620.11132036  energy(sigma->0) =    -2620.15616040


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


  average scaling for gradient   0.5000


 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 -43.7158       2 -43.5813       3 -43.5421       4 -43.7146       5 -43.5467
       6 -43.8093       7 -43.6747       8 -43.6240       9 -45.8915      10 -45.9710
      11 -45.9057      12 -45.9482      13 -45.8429      14 -45.8585      15 -45.8625
      16 -45.8648      17 -46.1596      18 -45.9289      19 -46.1354      20 -45.9620
      21 -45.9381      22 -45.9531      23 -45.9540      24 -45.8826      25 -45.9763
      26 -45.9093      27 -45.9430      28 -45.9642      29 -46.1018      30 -45.9532
      31 -46.1377      32 -45.9264      33 -45.8079      34 -45.5848      35 -45.7359
      36 -45.6213      37 -45.5864      38 -45.5989      39 -45.6213      40 -45.5684
      41 -45.8478      42 -45.6304      43 -45.6404      44 -45.7965      45 -45.8124
      46 -45.8146      47 -45.9645      48 -45.6225      49 -45.7100      50 -45.5276
      51 -45.5064      52 -45.7252      53 -45.5295      54 -45.7246      55 -45.7588
      56 -45.5176      57 -45.5552      58 -45.5723      59 -45.5752      60 -45.5204
      61 -45.5239      62 -45.5310      63 -45.4792      64 -45.5176      65 -82.2350
      66 -82.2406      67 -82.2359      68 -82.2354      69 -82.2470      70 -82.1993
      71 -82.2465      72 -82.2143      73 -82.0108      74 -82.2641      75 -82.2247
      76 -82.2581      77 -82.2522      78 -82.2543      79 -82.2448      80 -82.2336
      81 -82.2208      82 -82.1981      83 -82.1669      84 -82.1782      85 -82.2218
      86 -82.1453      87 -82.1849      88 -82.2005      89 -82.1823      90 -82.1740
      91 -82.1975      92 -82.1495      93 -82.1435      94 -82.1224      95 -82.0507
      96 -82.1217      97 -82.2637      98 -82.1479      99 -82.2944     100 -82.1209
     101 -82.2638     102 -82.2595     103 -82.2366     104 -82.2794     105 -82.2264
     106 -82.3235     107 -82.2153     108 -82.2111     109 -82.2040     110 -82.1473
     111 -82.1838     112 -82.1964     113 -82.1460     114 -82.1890     115 -82.1859
     116 -82.1662     117 -82.1225     118 -82.1331     119 -82.1590     120 -82.0775
     121 -82.1586     122 -82.1355     123 -82.0973     124 -82.1922     125 -82.1106
     126 -82.0842     127 -82.1062     128 -82.1459     129 -76.3202     130 -76.2594
     131 -76.2998     132 -76.2639     133 -76.2410     134 -76.2430     135 -76.2543
     136 -76.2593     137 -76.3302     138 -76.3002     139 -76.2903     140 -76.3318
     141 -76.3655     142 -76.4004     143 -76.4228     144 -76.3667     145 -76.3039
     146 -76.3066     147 -76.2959     148 -76.2821     149 -76.2862     150 -76.2766
     151 -76.3094     152 -76.2660     153 -76.3096     154 -76.2804     155 -76.2912
     156 -76.2440     157 -76.2919     158 -76.2603     159 -71.2821     160 -71.2538
     161 -71.2322     162 -71.2835     163 -71.2665     164 -71.4290     165 -71.3062
     166 -71.4127     167 -71.3061     168 -71.1490     169 -71.2278     170 -71.2417
     171 -71.2391     172 -71.2434     173 -71.3247     174 -71.1581     175 -72.8878
     176 -72.9246     177 -72.8846     178 -72.9298     179 -72.9798     180 -72.9380
     181 -73.0141     182 -72.9315     183 -72.2859     184 -72.2370     185 -72.2924
     186 -72.2709     187 -72.2421     188 -72.2335     189 -72.2646     190 -72.2222
     191 -72.2798     192 -72.2844     193 -72.2926     194 -72.2967     195 -72.2770
     196 -72.2868     197 -72.2591     198 -72.3029     199 -72.2507     200 -72.2163
     201 -72.2420     202 -72.2592     203 -72.2395     204 -72.2995     205 -72.2689
     206 -72.3080     207 -72.2228     208 -72.2093     209 -72.3337     210 -72.2019
     211 -72.2031     212 -72.1699     213 -72.1726     214 -72.1880     215 -72.9217
     216 -72.2068     217 -72.9633     218 -72.2081     219 -72.2134     220 -72.1821
     221 -72.1940     222 -72.1869     223 -72.1993     224 -72.1346     225 -72.1415
     226 -72.1935     227 -72.2917     228 -72.2182     229 -72.3568     230 -72.1757
     231 -72.2654     232 -72.2436     233 -72.2564     234 -72.2432     235 -73.0155
     236 -72.2651     237 -73.0578     238 -72.2602     239 -72.9000     240 -72.1901
     241 -72.2218     242 -72.9031     243 -72.2426     244 -72.9131     245 -72.8926
     246 -72.2183     247 -72.3071     248 -72.1965     249 -72.2632     250 -72.2386
     251 -72.2395     252 -72.2334     253 -72.2455     254 -72.1990     255 -72.8423
     256 -72.2901     257 -72.2987     258 -72.7951     259 -72.3419     260 -72.8156
     261 -72.8953     262 -72.2795     263 -72.2439     264 -72.2187     265 -72.2449
     266 -72.2164     267 -72.2183     268 -72.2231     269 -72.2264     270 -72.2152
     271 -72.2972     272 -72.2274     273 -72.3268     274 -72.2152     275 -72.2005
     276 -72.1708     277 -72.1833     278 -72.2039     279 -72.8337     280 -72.2829
     281 -72.2656     282 -72.8093     283 -72.2849     284 -72.8378     285 -72.9289
     286 -72.2957     287 -72.8673     288 -72.7649     289 -72.7931     290 -72.8793
     291 -72.8936     292 -72.8789     293 -72.9400     294 -72.7970     295 -72.2460
     296 -72.2249     297 -72.3192     298 -72.2426     299 -72.2131     300 -72.2322
     301 -72.2285     302 -72.1882     303 -72.2782     304 -72.1930     305 -72.2508
     306 -72.2484     307 -72.2882     308 -72.2320     309 -72.3053     310 -72.1977
     311 -72.2791     312 -72.2573     313 -72.2615     314 -72.2544     315 -72.2622
     316 -72.2970     317 -72.2649     318 -72.3007     319 -72.9075     320 -72.9016
     321 -72.9329     322 -72.8832     323 -72.9416     324 -72.8864     325 -72.9523
     326 -72.8838     327 -72.2252     328 -72.1927     329 -72.2059     330 -72.2247
     331 -72.1948     332 -72.2180     333 -72.2091     334 -72.1985     335 -72.9360
     336 -72.2519     337 -73.0078     338 -72.2868     339 -72.2476     340 -72.2663
     341 -72.2733     342 -72.2277     343 -72.2941     344 -72.2517     345 -72.2487
     346 -72.2912     347 -72.2872     348 -72.4062     349 -72.3287     350 -72.4036
     351 -72.2093     352 -72.2686     353 -72.2409     354 -72.2893     355 -72.1895
     356 -72.1909     357 -72.1820     358 -72.2107     359 -72.2149     360 -72.2239
     361 -72.2292     362 -72.2259     363 -72.9660     364 -72.2364     365 -73.0208
     366 -72.2571     367 -78.8948     368 -78.9331
 
 
 
 E-fermi :   3.2433     XC(G=0):  -8.9986     alpha+bet : -9.3665


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8878      1.00000
      2     -54.8724      1.00000
      3     -54.0023      1.00000
      4     -53.9977      1.00000
      5     -53.9912      1.00000
      6     -53.9642      1.00000
      7     -53.9529      1.00000
      8     -53.9332      1.00000
      9     -53.9320      1.00000
     10     -53.9254      1.00000
     11     -53.9120      1.00000
     12     -53.9086      1.00000
     13     -53.9060      1.00000
     14     -53.9031      1.00000
     15     -53.9017      1.00000
     16     -53.8997      1.00000
     17     -53.8990      1.00000
     18     -53.8963      1.00000
     19     -53.8931      1.00000
     20     -53.8929      1.00000
     21     -53.8926      1.00000
     22     -53.8908      1.00000
     23     -53.8902      1.00000
     24     -53.8901      1.00000
     25     -53.8890      1.00000
     26     -53.8868      1.00000
     27     -53.8857      1.00000
     28     -53.8849      1.00000
     29     -53.8831      1.00000
     30     -53.8815      1.00000
     31     -53.8775      1.00000
     32     -53.8745      1.00000
     33     -53.8731      1.00000
     34     -53.8721      1.00000
     35     -53.8679      1.00000
     36     -53.8653      1.00000
     37     -53.8645      1.00000
     38     -53.8638      1.00000
     39     -53.8576      1.00000
     40     -53.8555      1.00000
     41     -53.8545      1.00000
     42     -53.8512      1.00000
     43     -53.8491      1.00000
     44     -53.8487      1.00000
     45     -53.8451      1.00000
     46     -53.8449      1.00000
     47     -53.8409      1.00000
     48     -53.8403      1.00000
     49     -53.8384      1.00000
     50     -53.8379      1.00000
     51     -53.8338      1.00000
     52     -53.8333      1.00000
     53     -53.8300      1.00000
     54     -53.8297      1.00000
     55     -53.8271      1.00000
     56     -53.8234      1.00000
     57     -53.8228      1.00000
     58     -53.8167      1.00000
     59     -53.8146      1.00000
     60     -53.8033      1.00000
     61     -53.7944      1.00000
     62     -53.7937      1.00000
     63     -53.7912      1.00000
     64     -53.7908      1.00000
     65     -53.7859      1.00000
     66     -53.7827      1.00000
     67     -53.7818      1.00000
     68     -53.7758      1.00000
     69     -53.7750      1.00000
     70     -53.7708      1.00000
     71     -53.7689      1.00000
     72     -53.7638      1.00000
     73     -53.7518      1.00000
     74     -53.7485      1.00000
     75     -53.7433      1.00000
     76     -53.7406      1.00000
     77     -53.7405      1.00000
     78     -53.7377      1.00000
     79     -53.7328      1.00000
     80     -53.7296      1.00000
     81     -53.7272      1.00000
     82     -53.7267      1.00000
     83     -53.7167      1.00000
     84     -53.7140      1.00000
     85     -53.7067      1.00000
     86     -53.7032      1.00000
     87     -53.7020      1.00000
     88     -53.7018      1.00000
     89     -53.6970      1.00000
     90     -53.6951      1.00000
     91     -53.6852      1.00000
     92     -53.6795      1.00000
     93     -53.6710      1.00000
     94     -53.6700      1.00000
     95     -53.6529      1.00000
     96     -53.6113      1.00000
     97     -53.5033      1.00000
     98     -53.4454      1.00000
     99     -49.6729      1.00000
    100     -49.6211      1.00000
    101     -49.5889      1.00000
    102     -49.5876      1.00000
    103     -49.5754      1.00000
    104     -49.5560      1.00000
    105     -49.5500      1.00000
    106     -49.5476      1.00000
    107     -49.5409      1.00000
    108     -49.5399      1.00000
    109     -49.5334      1.00000
    110     -49.5328      1.00000
    111     -49.5291      1.00000
    112     -49.5286      1.00000
    113     -49.5261      1.00000
    114     -49.5238      1.00000
    115     -49.5210      1.00000
    116     -49.5202      1.00000
    117     -49.5167      1.00000
    118     -49.5165      1.00000
    119     -49.5152      1.00000
    120     -49.5133      1.00000
    121     -49.5102      1.00000
    122     -49.5101      1.00000
    123     -49.5094      1.00000
    124     -49.5087      1.00000
    125     -49.5082      1.00000
    126     -49.5081      1.00000
    127     -49.5056      1.00000
    128     -49.5036      1.00000
    129     -49.5006      1.00000
    130     -49.4978      1.00000
    131     -49.4977      1.00000
    132     -49.4965      1.00000
    133     -49.4962      1.00000
    134     -49.4920      1.00000
    135     -49.4914      1.00000
    136     -49.4897      1.00000
    137     -49.4889      1.00000
    138     -49.4859      1.00000
    139     -49.4858      1.00000
    140     -49.4817      1.00000
    141     -49.4815      1.00000
    142     -49.4809      1.00000
    143     -49.4807      1.00000
    144     -49.4784      1.00000
    145     -49.4769      1.00000
    146     -49.4747      1.00000
    147     -49.4734      1.00000
    148     -49.4724      1.00000
    149     -49.4715      1.00000
    150     -49.4713      1.00000
    151     -49.4698      1.00000
    152     -49.4689      1.00000
    153     -49.4673      1.00000
    154     -49.4664      1.00000
    155     -49.4660      1.00000
    156     -49.4621      1.00000
    157     -49.4591      1.00000
    158     -49.4583      1.00000
    159     -49.4559      1.00000
    160     -49.4536      1.00000
    161     -49.4513      1.00000
    162     -49.4506      1.00000
    163     -49.4499      1.00000
    164     -49.4483      1.00000
    165     -49.4459      1.00000
    166     -49.4451      1.00000
    167     -49.4442      1.00000
    168     -49.4426      1.00000
    169     -49.4410      1.00000
    170     -49.4371      1.00000
    171     -49.4362      1.00000
    172     -49.4329      1.00000
    173     -49.4315      1.00000
    174     -49.4266      1.00000
    175     -49.4249      1.00000
    176     -49.4246      1.00000
    177     -49.4236      1.00000
    178     -49.4224      1.00000
    179     -49.4216      1.00000
    180     -49.4091      1.00000
    181     -49.4060      1.00000
    182     -49.4056      1.00000
    183     -49.4045      1.00000
    184     -49.3996      1.00000
    185     -49.3898      1.00000
    186     -49.3891      1.00000
    187     -49.3757      1.00000
    188     -49.3728      1.00000
    189     -49.3715      1.00000
    190     -49.3700      1.00000
    191     -49.3573      1.00000
    192     -49.3497      1.00000
    193     -49.3381      1.00000
    194     -49.3364      1.00000
    195     -38.7513      1.00000
    196     -38.7313      1.00000
    197     -38.6759      1.00000
    198     -38.6607      1.00000
    199     -38.6587      1.00000
    200     -38.6394      1.00000
    201     -38.6378      1.00000
    202     -38.6209      1.00000
    203     -38.5977      1.00000
    204     -38.5780      1.00000
    205     -38.5779      1.00000
    206     -38.5606      1.00000
    207     -38.5522      1.00000
    208     -38.5362      1.00000
    209     -38.5201      1.00000
    210     -38.5102      1.00000
    211     -38.4962      1.00000
    212     -38.4842      1.00000
    213     -38.4806      1.00000
    214     -38.4769      1.00000
    215     -38.4725      1.00000
    216     -38.4504      1.00000
    217     -38.4157      1.00000
    218     -38.4100      1.00000
    219     -37.3114      1.00000
    220     -37.2933      1.00000
    221     -37.2915      1.00000
    222     -37.2604      1.00000
    223     -37.1432      1.00000
    224     -37.1296      1.00000
    225     -37.1185      1.00000
    226     -37.1142      1.00000
    227     -37.1131      1.00000
    228     -37.1078      1.00000
    229     -37.1055      1.00000
    230     -37.1033      1.00000
    231     -37.0985      1.00000
    232     -37.0978      1.00000
    233     -37.0887      1.00000
    234     -37.0842      1.00000
    235     -37.0793      1.00000
    236     -37.0649      1.00000
    237     -37.0497      1.00000
    238     -37.0416      1.00000
    239     -37.0358      1.00000
    240     -37.0199      1.00000
    241     -37.0117      1.00000
    242     -37.0088      1.00000
    243     -37.0080      1.00000
    244     -36.9976      1.00000
    245     -36.9876      1.00000
    246     -36.9875      1.00000
    247     -36.9781      1.00000
    248     -36.9702      1.00000
    249     -36.9312      1.00000
    250     -36.9065      1.00000
    251     -36.8962      1.00000
    252     -36.8952      1.00000
    253     -36.8831      1.00000
    254     -36.8246      1.00000
    255     -36.8134      1.00000
    256     -36.8066      1.00000
    257     -36.7955      1.00000
    258     -36.7933      1.00000
    259     -36.7718      1.00000
    260     -36.7560      1.00000
    261     -36.7513      1.00000
    262     -36.7464      1.00000
    263     -36.7389      1.00000
    264     -36.7359      1.00000
    265     -36.7286      1.00000
    266     -36.7078      1.00000
    267     -36.7037      1.00000
    268     -36.6995      1.00000
    269     -36.6966      1.00000
    270     -36.6947      1.00000
    271     -36.6946      1.00000
    272     -36.6878      1.00000
    273     -36.6839      1.00000
    274     -36.6584      1.00000
    275     -31.2834      1.00000
    276     -31.2803      1.00000
    277     -31.2769      1.00000
    278     -31.2509      1.00000
    279     -31.2450      1.00000
    280     -31.2286      1.00000
    281     -18.5851      1.00000
    282     -18.5765      1.00000
    283     -18.5638      1.00000
    284     -18.5466      1.00000
    285     -18.5430      1.00000
    286     -18.5248      1.00000
    287     -18.5159      1.00000
    288     -18.4948      1.00000
    289     -18.4805      1.00000
    290     -18.4662      1.00000
    291     -18.4483      1.00000
    292     -18.4456      1.00000
    293     -18.4081      1.00000
    294     -18.4053      1.00000
    295     -18.3970      1.00000
    296     -18.3963      1.00000
    297     -18.3755      1.00000
    298     -18.3696      1.00000
    299     -18.3688      1.00000
    300     -18.3662      1.00000
    301     -18.3654      1.00000
    302     -18.3630      1.00000
    303     -18.3601      1.00000
    304     -18.3591      1.00000
    305     -18.3563      1.00000
    306     -18.3556      1.00000
    307     -18.3539      1.00000
    308     -18.3485      1.00000
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    310     -18.3418      1.00000
    311     -18.3413      1.00000
    312     -18.3404      1.00000
    313     -18.3381      1.00000
    314     -18.3359      1.00000
    315     -18.3357      1.00000
    316     -18.3328      1.00000
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    319     -18.3228      1.00000
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    370     -18.1633      1.00000
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    372     -18.1533      1.00000
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    374     -18.1498      1.00000
    375     -18.1414      1.00000
    376     -18.1407      1.00000
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    378     -18.1324      1.00000
    379     -18.1285      1.00000
    380     -18.1240      1.00000
    381     -18.1191      1.00000
    382     -18.1134      1.00000
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    384     -18.1090      1.00000
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    388     -18.0916      1.00000
    389     -18.0906      1.00000
    390     -18.0872      1.00000
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    392     -18.0762      1.00000
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   1580       4.8505      0.00000
   1581       4.8773      0.00000
   1582       4.8900      0.00000
   1583       4.8961      0.00000
   1584       4.8975      0.00000
   1585       5.0459      0.00000
   1586       5.0654      0.00000
   1587       5.0875      0.00000
   1588       5.1068      0.00000
   1589       5.1719      0.00000
   1590       5.1866      0.00000
   1591       5.2012      0.00000
   1592       5.2411      0.00000
   1593       5.2678      0.00000
   1594       5.3295      0.00000
   1595       5.3896      0.00000
   1596       5.3988      0.00000
   1597       5.4378      0.00000
   1598       5.4884      0.00000
   1599       5.5031      0.00000
   1600       5.5558      0.00000
   1601       5.6141      0.00000
   1602       5.6900      0.00000
   1603       5.7553      0.00000
   1604       5.7607      0.00000
   1605       5.7903      0.00000
   1606       5.8143      0.00000
   1607       5.8377      0.00000
   1608       5.9093      0.00000
   1609       5.9119      0.00000
   1610       5.9305      0.00000
   1611       5.9372      0.00000
   1612       6.0131      0.00000
   1613       6.0136      0.00000
   1614       6.0709      0.00000
   1615       6.1607      0.00000
   1616       6.1792      0.00000
   1617       6.2201      0.00000
   1618       6.2333      0.00000
   1619       6.2922      0.00000
   1620       6.3206      0.00000
   1621       6.3863      0.00000
   1622       6.4142      0.00000
   1623       6.4343      0.00000
   1624       6.4798      0.00000
   1625       6.5099      0.00000
   1626       6.5117      0.00000
   1627       6.5298      0.00000
   1628       6.5352      0.00000
   1629       6.5433      0.00000
   1630       6.5434      0.00000
   1631       6.5688      0.00000
   1632       6.5933      0.00000
   1633       6.6121      0.00000
   1634       6.6308      0.00000
   1635       6.6541      0.00000
   1636       6.6782      0.00000
   1637       6.7175      0.00000
   1638       6.7416      0.00000
   1639       6.7473      0.00000
   1640       6.7634      0.00000
   1641       6.7874      0.00000
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   1645       6.8617      0.00000
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   1662       7.0718      0.00000
   1663       7.0872      0.00000
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   1665       7.1090      0.00000
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   1667       7.1301      0.00000
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   1730       8.3112      0.00000

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   1592       5.2285      0.00000
   1593       5.2390      0.00000
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   1610       5.9612      0.00000
   1611       6.0048      0.00000
   1612       6.0943      0.00000
   1613       6.1059      0.00000
   1614       6.1294      0.00000
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   1630       6.5497      0.00000
   1631       6.5794      0.00000
   1632       6.5939      0.00000
   1633       6.6084      0.00000
   1634       6.6451      0.00000
   1635       6.6664      0.00000
   1636       6.6684      0.00000
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   1571       4.6008      0.00000
   1572       4.6214      0.00000
   1573       4.6221      0.00000
   1574       4.6512      0.00000
   1575       4.6770      0.00000
   1576       4.6869      0.00000
   1577       4.7108      0.00000
   1578       4.7283      0.00000
   1579       4.7727      0.00000
   1580       4.8545      0.00000
   1581       4.8909      0.00000
   1582       4.9316      0.00000
   1583       4.9887      0.00000
   1584       5.0086      0.00000
   1585       5.0636      0.00000
   1586       5.0917      0.00000
   1587       5.0984      0.00000
   1588       5.1296      0.00000
   1589       5.1721      0.00000
   1590       5.1908      0.00000
   1591       5.2183      0.00000
   1592       5.2689      0.00000
   1593       5.3000      0.00000
   1594       5.3168      0.00000
   1595       5.4126      0.00000
   1596       5.4352      0.00000
   1597       5.4536      0.00000
   1598       5.5130      0.00000
   1599       5.5395      0.00000
   1600       5.5473      0.00000
   1601       5.5985      0.00000
   1602       5.7090      0.00000
   1603       5.7364      0.00000
   1604       5.7645      0.00000
   1605       5.7667      0.00000
   1606       5.7871      0.00000
   1607       5.8402      0.00000
   1608       5.9172      0.00000
   1609       5.9706      0.00000
   1610       5.9796      0.00000
   1611       6.0841      0.00000
   1612       6.1084      0.00000
   1613       6.1185      0.00000
   1614       6.1306      0.00000
   1615       6.1959      0.00000
   1616       6.1985      0.00000
   1617       6.2436      0.00000
   1618       6.2656      0.00000
   1619       6.3209      0.00000
   1620       6.3257      0.00000
   1621       6.3667      0.00000
   1622       6.4020      0.00000
   1623       6.4429      0.00000
   1624       6.4830      0.00000
   1625       6.4855      0.00000
   1626       6.4980      0.00000
   1627       6.5241      0.00000
   1628       6.5323      0.00000
   1629       6.5546      0.00000
   1630       6.5546      0.00000
   1631       6.5817      0.00000
   1632       6.6066      0.00000
   1633       6.6299      0.00000
   1634       6.6586      0.00000
   1635       6.6719      0.00000
   1636       6.6938      0.00000
   1637       6.7185      0.00000
   1638       6.7381      0.00000
   1639       6.7658      0.00000
   1640       6.7857      0.00000
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   1642       6.8208      0.00000
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   1567       4.5135      0.00000
   1568       4.5203      0.00000
   1569       4.5595      0.00000
   1570       4.5686      0.00000
   1571       4.5704      0.00000
   1572       4.5783      0.00000
   1573       4.6080      0.00000
   1574       4.6410      0.00000
   1575       4.6473      0.00000
   1576       4.6993      0.00000
   1577       4.7161      0.00000
   1578       4.7361      0.00000
   1579       4.7629      0.00000
   1580       4.8241      0.00000
   1581       4.8609      0.00000
   1582       4.9201      0.00000
   1583       4.9617      0.00000
   1584       5.0078      0.00000
   1585       5.0381      0.00000
   1586       5.0635      0.00000
   1587       5.0828      0.00000
   1588       5.1314      0.00000
   1589       5.1434      0.00000
   1590       5.1907      0.00000
   1591       5.1956      0.00000
   1592       5.2392      0.00000
   1593       5.2998      0.00000
   1594       5.3320      0.00000
   1595       5.3596      0.00000
   1596       5.4005      0.00000
   1597       5.4382      0.00000
   1598       5.4658      0.00000
   1599       5.4745      0.00000
   1600       5.5128      0.00000
   1601       5.5665      0.00000
   1602       5.6304      0.00000
   1603       5.6540      0.00000
   1604       5.7181      0.00000
   1605       5.7687      0.00000
   1606       5.7722      0.00000
   1607       5.7738      0.00000
   1608       5.8972      0.00000
   1609       5.9293      0.00000
   1610       5.9723      0.00000
   1611       5.9987      0.00000
   1612       6.0757      0.00000
   1613       6.0974      0.00000
   1614       6.1432      0.00000
   1615       6.1888      0.00000
   1616       6.2017      0.00000
   1617       6.2120      0.00000
   1618       6.2498      0.00000
   1619       6.2815      0.00000
   1620       6.3449      0.00000
   1621       6.3598      0.00000
   1622       6.3782      0.00000
   1623       6.4475      0.00000
   1624       6.4693      0.00000
   1625       6.4806      0.00000
   1626       6.5025      0.00000
   1627       6.5289      0.00000
   1628       6.5336      0.00000
   1629       6.5552      0.00000
   1630       6.5777      0.00000
   1631       6.5836      0.00000
   1632       6.6076      0.00000
   1633       6.6241      0.00000
   1634       6.6244      0.00000
   1635       6.6571      0.00000
   1636       6.6880      0.00000
   1637       6.7123      0.00000
   1638       6.7314      0.00000
   1639       6.7495      0.00000
   1640       6.7661      0.00000
   1641       6.7806      0.00000
   1642       6.8012      0.00000
   1643       6.8137      0.00000
   1644       6.8395      0.00000
   1645       6.8482      0.00000
   1646       6.8570      0.00000
   1647       6.8812      0.00000
   1648       6.8934      0.00000
   1649       6.9308      0.00000
   1650       6.9418      0.00000
   1651       6.9435      0.00000
   1652       6.9537      0.00000
   1653       6.9686      0.00000
   1654       6.9725      0.00000
   1655       6.9957      0.00000
   1656       7.0097      0.00000
   1657       7.0152      0.00000
   1658       7.0298      0.00000
   1659       7.0411      0.00000
   1660       7.0585      0.00000
   1661       7.0610      0.00000
   1662       7.0735      0.00000
   1663       7.0819      0.00000
   1664       7.0955      0.00000
   1665       7.0969      0.00000
   1666       7.1126      0.00000
   1667       7.1319      0.00000
   1668       7.1390      0.00000
   1669       7.1622      0.00000
   1670       7.1693      0.00000
   1671       7.1884      0.00000
   1672       7.2001      0.00000
   1673       7.2123      0.00000
   1674       7.2288      0.00000
   1675       7.2443      0.00000
   1676       7.2508      0.00000
   1677       7.2644      0.00000
   1678       7.2849      0.00000
   1679       7.2970      0.00000
   1680       7.3022      0.00000
   1681       7.3066      0.00000
   1682       7.3195      0.00000
   1683       7.3309      0.00000
   1684       7.3427      0.00000
   1685       7.3569      0.00000
   1686       7.3627      0.00000
   1687       7.3757      0.00000
   1688       7.3851      0.00000
   1689       7.3888      0.00000
   1690       7.4061      0.00000
   1691       7.4281      0.00000
   1692       7.4373      0.00000
   1693       7.4639      0.00000
   1694       7.4808      0.00000
   1695       7.4951      0.00000
   1696       7.5150      0.00000
   1697       7.5379      0.00000
   1698       7.5488      0.00000
   1699       7.5672      0.00000
   1700       7.5902      0.00000
   1701       7.5937      0.00000
   1702       7.6360      0.00000
   1703       7.6564      0.00000
   1704       7.6862      0.00000
   1705       7.6997      0.00000
   1706       7.7009      0.00000
   1707       7.7233      0.00000
   1708       7.7363      0.00000
   1709       7.7580      0.00000
   1710       7.7857      0.00000
   1711       7.8029      0.00000
   1712       7.8201      0.00000
   1713       7.8206      0.00000
   1714       7.8389      0.00000
   1715       7.8698      0.00000
   1716       7.8819      0.00000
   1717       7.9089      0.00000
   1718       7.9300      0.00000
   1719       7.9371      0.00000
   1720       7.9464      0.00000
   1721       7.9703      0.00000
   1722       7.9975      0.00000
   1723       8.0148      0.00000
   1724       8.0548      0.00000
   1725       8.0755      0.00000
   1726       8.0859      0.00000
   1727       8.1412      0.00000
   1728       8.1722      0.00000
   1729       8.1979      0.00000
   1730       8.2867      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8898      1.00000
      2     -54.8248      1.00000
      3     -54.0214      1.00000
      4     -54.0092      1.00000
      5     -54.0026      1.00000
      6     -53.9963      1.00000
      7     -53.9922      1.00000
      8     -53.9901      1.00000
      9     -53.9887      1.00000
     10     -53.9839      1.00000
     11     -53.9732      1.00000
     12     -53.9716      1.00000
     13     -53.9658      1.00000
     14     -53.9632      1.00000
     15     -53.9429      1.00000
     16     -53.9418      1.00000
     17     -53.9362      1.00000
     18     -53.9214      1.00000
     19     -53.9207      1.00000
     20     -53.9062      1.00000
     21     -53.9050      1.00000
     22     -53.9028      1.00000
     23     -53.8997      1.00000
     24     -53.8996      1.00000
     25     -53.8971      1.00000
     26     -53.8904      1.00000
     27     -53.8887      1.00000
     28     -53.8838      1.00000
     29     -53.8837      1.00000
     30     -53.8765      1.00000
     31     -53.8720      1.00000
     32     -53.8712      1.00000
     33     -53.8666      1.00000
     34     -53.8587      1.00000
     35     -53.8568      1.00000
     36     -53.8542      1.00000
     37     -53.8487      1.00000
     38     -53.8475      1.00000
     39     -53.8404      1.00000
     40     -53.8356      1.00000
     41     -53.8352      1.00000
     42     -53.8347      1.00000
     43     -53.8252      1.00000
     44     -53.8237      1.00000
     45     -53.8194      1.00000
     46     -53.8193      1.00000
     47     -53.8178      1.00000
     48     -53.8170      1.00000
     49     -53.8162      1.00000
     50     -53.8161      1.00000
     51     -53.8143      1.00000
     52     -53.8111      1.00000
     53     -53.8043      1.00000
     54     -53.8021      1.00000
     55     -53.7971      1.00000
     56     -53.7951      1.00000
     57     -53.7933      1.00000
     58     -53.7898      1.00000
     59     -53.7709      1.00000
     60     -53.7699      1.00000
     61     -53.7679      1.00000
     62     -53.7648      1.00000
     63     -53.7641      1.00000
     64     -53.7595      1.00000
     65     -53.7468      1.00000
     66     -53.7444      1.00000
     67     -53.7427      1.00000
     68     -53.7353      1.00000
     69     -53.7336      1.00000
     70     -53.7169      1.00000
     71     -53.7102      1.00000
     72     -53.7094      1.00000
     73     -53.7021      1.00000
     74     -53.6977      1.00000
     75     -53.6957      1.00000
     76     -53.6945      1.00000
     77     -53.6936      1.00000
     78     -53.6896      1.00000
     79     -53.6743      1.00000
     80     -53.6691      1.00000
     81     -53.6684      1.00000
     82     -53.6667      1.00000
     83     -53.6667      1.00000
     84     -53.6616      1.00000
     85     -53.6604      1.00000
     86     -53.6570      1.00000
     87     -53.6561      1.00000
     88     -53.6462      1.00000
     89     -53.6455      1.00000
     90     -53.6441      1.00000
     91     -53.6410      1.00000
     92     -53.6359      1.00000
     93     -53.6342      1.00000
     94     -53.6293      1.00000
     95     -53.6249      1.00000
     96     -53.6211      1.00000
     97     -53.6048      1.00000
     98     -53.6046      1.00000
     99     -49.5959      1.00000
    100     -49.5885      1.00000
    101     -49.5778      1.00000
    102     -49.5767      1.00000
    103     -49.5766      1.00000
    104     -49.5752      1.00000
    105     -49.5673      1.00000
    106     -49.5665      1.00000
    107     -49.5641      1.00000
    108     -49.5598      1.00000
    109     -49.5577      1.00000
    110     -49.5557      1.00000
    111     -49.5552      1.00000
    112     -49.5505      1.00000
    113     -49.5483      1.00000
    114     -49.5472      1.00000
    115     -49.5446      1.00000
    116     -49.5353      1.00000
    117     -49.5319      1.00000
    118     -49.5289      1.00000
    119     -49.5282      1.00000
    120     -49.5278      1.00000
    121     -49.5216      1.00000
    122     -49.5214      1.00000
    123     -49.5212      1.00000
    124     -49.5182      1.00000
    125     -49.5158      1.00000
    126     -49.5155      1.00000
    127     -49.5149      1.00000
    128     -49.5139      1.00000
    129     -49.5124      1.00000
    130     -49.5115      1.00000
    131     -49.5112      1.00000
    132     -49.5110      1.00000
    133     -49.5098      1.00000
    134     -49.5081      1.00000
    135     -49.5079      1.00000
    136     -49.5064      1.00000
    137     -49.5061      1.00000
    138     -49.5053      1.00000
    139     -49.5051      1.00000
    140     -49.5051      1.00000
    141     -49.5032      1.00000
    142     -49.4999      1.00000
    143     -49.4998      1.00000
    144     -49.4997      1.00000
    145     -49.4991      1.00000
    146     -49.4988      1.00000
    147     -49.4978      1.00000
    148     -49.4957      1.00000
    149     -49.4929      1.00000
    150     -49.4926      1.00000
    151     -49.4917      1.00000
    152     -49.4903      1.00000
    153     -49.4899      1.00000
    154     -49.4870      1.00000
    155     -49.4856      1.00000
    156     -49.4846      1.00000
    157     -49.4825      1.00000
    158     -49.4824      1.00000
    159     -49.4814      1.00000
    160     -49.4814      1.00000
    161     -49.4807      1.00000
    162     -49.4806      1.00000
    163     -49.4795      1.00000
    164     -49.4786      1.00000
    165     -49.4769      1.00000
    166     -49.4733      1.00000
    167     -49.4683      1.00000
    168     -49.4679      1.00000
    169     -49.4670      1.00000
    170     -49.4660      1.00000
    171     -49.4587      1.00000
    172     -49.4569      1.00000
    173     -49.4548      1.00000
    174     -49.4515      1.00000
    175     -49.4504      1.00000
    176     -49.4502      1.00000
    177     -49.4494      1.00000
    178     -49.4488      1.00000
    179     -49.4475      1.00000
    180     -49.4469      1.00000
    181     -49.4454      1.00000
    182     -49.4404      1.00000
    183     -49.4370      1.00000
    184     -49.4350      1.00000
    185     -49.4345      1.00000
    186     -49.4264      1.00000
    187     -49.4194      1.00000
    188     -49.4193      1.00000
    189     -49.4187      1.00000
    190     -49.4073      1.00000
    191     -49.3606      1.00000
    192     -49.3561      1.00000
    193     -49.3369      1.00000
    194     -49.2252      1.00000
    195     -38.7541      1.00000
    196     -38.7348      1.00000
    197     -38.6781      1.00000
    198     -38.6635      1.00000
    199     -38.6616      1.00000
    200     -38.6425      1.00000
    201     -38.6409      1.00000
    202     -38.6243      1.00000
    203     -38.6009      1.00000
    204     -38.5800      1.00000
    205     -38.5799      1.00000
    206     -38.5578      1.00000
    207     -38.5523      1.00000
    208     -38.5386      1.00000
    209     -38.5175      1.00000
    210     -38.5097      1.00000
    211     -38.4948      1.00000
    212     -38.4822      1.00000
    213     -38.4779      1.00000
    214     -38.4761      1.00000
    215     -38.4721      1.00000
    216     -38.4489      1.00000
    217     -38.4146      1.00000
    218     -38.4086      1.00000
    219     -37.3106      1.00000
    220     -37.2907      1.00000
    221     -37.2879      1.00000
    222     -37.2528      1.00000
    223     -37.1400      1.00000
    224     -37.1250      1.00000
    225     -37.1213      1.00000
    226     -37.1155      1.00000
    227     -37.1106      1.00000
    228     -37.1071      1.00000
    229     -37.1045      1.00000
    230     -37.1000      1.00000
    231     -37.0997      1.00000
    232     -37.0928      1.00000
    233     -37.0879      1.00000
    234     -37.0835      1.00000
    235     -37.0736      1.00000
    236     -37.0615      1.00000
    237     -37.0564      1.00000
    238     -37.0448      1.00000
    239     -37.0379      1.00000
    240     -37.0211      1.00000
    241     -37.0153      1.00000
    242     -37.0145      1.00000
    243     -37.0107      1.00000
    244     -36.9998      1.00000
    245     -36.9840      1.00000
    246     -36.9832      1.00000
    247     -36.9761      1.00000
    248     -36.9659      1.00000
    249     -36.9314      1.00000
    250     -36.9102      1.00000
    251     -36.8973      1.00000
    252     -36.8959      1.00000
    253     -36.8840      1.00000
    254     -36.8103      1.00000
    255     -36.7994      1.00000
    256     -36.7926      1.00000
    257     -36.7912      1.00000
    258     -36.7892      1.00000
    259     -36.7676      1.00000
    260     -36.7603      1.00000
    261     -36.7567      1.00000
    262     -36.7560      1.00000
    263     -36.7479      1.00000
    264     -36.7403      1.00000
    265     -36.7390      1.00000
    266     -36.7135      1.00000
    267     -36.7116      1.00000
    268     -36.7058      1.00000
    269     -36.7045      1.00000
    270     -36.7024      1.00000
    271     -36.7001      1.00000
    272     -36.6953      1.00000
    273     -36.6866      1.00000
    274     -36.6686      1.00000
    275     -31.2860      1.00000
    276     -31.2786      1.00000
    277     -31.2499      1.00000
    278     -31.2166      1.00000
    279     -31.2112      1.00000
    280     -31.1813      1.00000
    281     -18.5867      1.00000
    282     -18.5862      1.00000
    283     -18.5525      1.00000
    284     -18.5352      1.00000
    285     -18.5322      1.00000
    286     -18.5095      1.00000
    287     -18.5064      1.00000
    288     -18.4815      1.00000
    289     -18.4715      1.00000
    290     -18.4581      1.00000
    291     -18.4444      1.00000
    292     -18.4351      1.00000
    293     -18.4027      1.00000
    294     -18.4015      1.00000
    295     -18.3970      1.00000
    296     -18.3901      1.00000
    297     -18.3868      1.00000
    298     -18.3790      1.00000
    299     -18.3767      1.00000
    300     -18.3707      1.00000
    301     -18.3627      1.00000
    302     -18.3624      1.00000
    303     -18.3547      1.00000
    304     -18.3499      1.00000
    305     -18.3494      1.00000
    306     -18.3467      1.00000
    307     -18.3438      1.00000
    308     -18.3435      1.00000
    309     -18.3432      1.00000
    310     -18.3406      1.00000
    311     -18.3365      1.00000
    312     -18.3361      1.00000
    313     -18.3328      1.00000
    314     -18.3323      1.00000
    315     -18.3308      1.00000
    316     -18.3298      1.00000
    317     -18.3237      1.00000
    318     -18.3203      1.00000
    319     -18.3153      1.00000
    320     -18.3139      1.00000
    321     -18.3112      1.00000
    322     -18.3106      1.00000
    323     -18.3086      1.00000
    324     -18.3075      1.00000
    325     -18.3074      1.00000
    326     -18.2967      1.00000
    327     -18.2961      1.00000
    328     -18.2920      1.00000
    329     -18.2901      1.00000
    330     -18.2875      1.00000
    331     -18.2858      1.00000
    332     -18.2852      1.00000
    333     -18.2839      1.00000
    334     -18.2838      1.00000
    335     -18.2780      1.00000
    336     -18.2760      1.00000
    337     -18.2755      1.00000
    338     -18.2739      1.00000
    339     -18.2722      1.00000
    340     -18.2705      1.00000
    341     -18.2686      1.00000
    342     -18.2640      1.00000
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    344     -18.2599      1.00000
    345     -18.2589      1.00000
    346     -18.2572      1.00000
    347     -18.2528      1.00000
    348     -18.2511      1.00000
    349     -18.2495      1.00000
    350     -18.2486      1.00000
    351     -18.2465      1.00000
    352     -18.2421      1.00000
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    355     -18.2321      1.00000
    356     -18.2271      1.00000
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    358     -18.2134      1.00000
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    364     -18.1958      1.00000
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    368     -18.1666      1.00000
    369     -18.1619      1.00000
    370     -18.1595      1.00000
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    372     -18.1497      1.00000
    373     -18.1470      1.00000
    374     -18.1384      1.00000
    375     -18.1315      1.00000
    376     -18.1247      1.00000
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    378     -18.1191      1.00000
    379     -18.1107      1.00000
    380     -18.1096      1.00000
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    382     -18.1015      1.00000
    383     -18.1000      1.00000
    384     -18.0967      1.00000
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    388     -18.0828      1.00000
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    390     -18.0797      1.00000
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    400     -18.0560      1.00000
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   1563       4.3187      0.00000
   1564       4.3273      0.00000
   1565       4.3317      0.00000
   1566       4.3376      0.00000
   1567       4.3405      0.00000
   1568       4.3456      0.00000
   1569       4.3565      0.00000
   1570       4.3600      0.00000
   1571       4.3657      0.00000
   1572       4.3745      0.00000
   1573       4.3765      0.00000
   1574       4.3845      0.00000
   1575       4.4000      0.00000
   1576       4.4069      0.00000
   1577       4.4245      0.00000
   1578       4.4264      0.00000
   1579       4.4465      0.00000
   1580       4.4597      0.00000
   1581       4.5236      0.00000
   1582       4.5382      0.00000
   1583       4.5549      0.00000
   1584       4.6032      0.00000
   1585       4.6226      0.00000
   1586       4.6390      0.00000
   1587       4.6972      0.00000
   1588       4.7019      0.00000
   1589       4.7311      0.00000
   1590       4.8227      0.00000
   1591       4.8729      0.00000
   1592       4.9584      0.00000
   1593       4.9711      0.00000
   1594       5.0921      0.00000
   1595       5.1060      0.00000
   1596       5.1244      0.00000
   1597       5.1299      0.00000
   1598       5.1844      0.00000
   1599       5.2722      0.00000
   1600       5.3306      0.00000
   1601       5.4127      0.00000
   1602       5.4903      0.00000
   1603       5.4942      0.00000
   1604       5.5025      0.00000
   1605       5.5189      0.00000
   1606       5.6064      0.00000
   1607       5.7208      0.00000
   1608       5.7937      0.00000
   1609       5.8043      0.00000
   1610       5.8054      0.00000
   1611       5.8466      0.00000
   1612       5.9242      0.00000
   1613       5.9404      0.00000
   1614       5.9567      0.00000
   1615       6.0059      0.00000
   1616       6.0085      0.00000
   1617       6.0834      0.00000
   1618       6.1504      0.00000
   1619       6.1629      0.00000
   1620       6.1743      0.00000
   1621       6.2051      0.00000
   1622       6.2664      0.00000
   1623       6.3911      0.00000
   1624       6.4486      0.00000
   1625       6.4655      0.00000
   1626       6.4760      0.00000
   1627       6.5085      0.00000
   1628       6.5154      0.00000
   1629       6.5480      0.00000
   1630       6.5536      0.00000
   1631       6.5656      0.00000
   1632       6.5953      0.00000
   1633       6.5987      0.00000
   1634       6.6235      0.00000
   1635       6.6593      0.00000
   1636       6.6852      0.00000
   1637       6.7251      0.00000
   1638       6.7333      0.00000
   1639       6.7488      0.00000
   1640       6.7730      0.00000
   1641       6.7842      0.00000
   1642       6.7936      0.00000
   1643       6.8219      0.00000
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   1645       6.8703      0.00000
   1646       6.8807      0.00000
   1647       6.8925      0.00000
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   1651       6.9329      0.00000
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   1654       6.9664      0.00000
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   1657       7.0254      0.00000
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   1659       7.0390      0.00000
   1660       7.0442      0.00000
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   1662       7.0710      0.00000
   1663       7.0740      0.00000
   1664       7.0996      0.00000
   1665       7.1020      0.00000
   1666       7.1157      0.00000
   1667       7.1277      0.00000
   1668       7.1348      0.00000
   1669       7.1479      0.00000
   1670       7.1678      0.00000
   1671       7.2000      0.00000
   1672       7.2111      0.00000
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   1729       8.1960      0.00000
   1730       8.2403      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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   1558       4.3000      0.00000
   1559       4.3049      0.00000
   1560       4.3101      0.00000
   1561       4.3145      0.00000
   1562       4.3198      0.00000
   1563       4.3234      0.00000
   1564       4.3258      0.00000
   1565       4.3326      0.00000
   1566       4.3397      0.00000
   1567       4.3481      0.00000
   1568       4.3486      0.00000
   1569       4.3556      0.00000
   1570       4.3617      0.00000
   1571       4.3767      0.00000
   1572       4.3923      0.00000
   1573       4.3981      0.00000
   1574       4.4032      0.00000
   1575       4.4053      0.00000
   1576       4.4238      0.00000
   1577       4.4244      0.00000
   1578       4.4268      0.00000
   1579       4.4459      0.00000
   1580       4.4680      0.00000
   1581       4.4873      0.00000
   1582       4.5178      0.00000
   1583       4.5682      0.00000
   1584       4.5708      0.00000
   1585       4.5772      0.00000
   1586       4.6345      0.00000
   1587       4.6733      0.00000
   1588       4.6896      0.00000
   1589       4.7115      0.00000
   1590       4.8303      0.00000
   1591       4.8834      0.00000
   1592       4.9248      0.00000
   1593       4.9882      0.00000
   1594       5.0472      0.00000
   1595       5.0758      0.00000
   1596       5.1274      0.00000
   1597       5.1361      0.00000
   1598       5.1704      0.00000
   1599       5.2065      0.00000
   1600       5.3685      0.00000
   1601       5.4211      0.00000
   1602       5.4455      0.00000
   1603       5.4620      0.00000
   1604       5.5105      0.00000
   1605       5.5520      0.00000
   1606       5.6166      0.00000
   1607       5.6262      0.00000
   1608       5.7434      0.00000
   1609       5.7652      0.00000
   1610       5.7817      0.00000
   1611       5.8180      0.00000
   1612       5.8871      0.00000
   1613       5.9697      0.00000
   1614       5.9892      0.00000
   1615       5.9994      0.00000
   1616       6.0646      0.00000
   1617       6.0981      0.00000
   1618       6.1654      0.00000
   1619       6.2145      0.00000
   1620       6.2325      0.00000
   1621       6.2408      0.00000
   1622       6.2699      0.00000
   1623       6.3086      0.00000
   1624       6.4251      0.00000
   1625       6.4578      0.00000
   1626       6.4733      0.00000
   1627       6.4935      0.00000
   1628       6.5080      0.00000
   1629       6.5173      0.00000
   1630       6.5330      0.00000
   1631       6.5492      0.00000
   1632       6.5767      0.00000
   1633       6.5832      0.00000
   1634       6.6190      0.00000
   1635       6.6482      0.00000
   1636       6.6553      0.00000
   1637       6.7023      0.00000
   1638       6.7346      0.00000
   1639       6.7518      0.00000
   1640       6.7670      0.00000
   1641       6.7959      0.00000
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   1664       7.0859      0.00000
   1665       7.0999      0.00000
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   1730       8.2234      0.00000

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   1553       4.2801      0.00000
   1554       4.2815      0.00000
   1555       4.2843      0.00000
   1556       4.2900      0.00000
   1557       4.2945      0.00000
   1558       4.2994      0.00000
   1559       4.3021      0.00000
   1560       4.3067      0.00000
   1561       4.3118      0.00000
   1562       4.3202      0.00000
   1563       4.3230      0.00000
   1564       4.3276      0.00000
   1565       4.3308      0.00000
   1566       4.3329      0.00000
   1567       4.3417      0.00000
   1568       4.3476      0.00000
   1569       4.3497      0.00000
   1570       4.3550      0.00000
   1571       4.3662      0.00000
   1572       4.3823      0.00000
   1573       4.3857      0.00000
   1574       4.3858      0.00000
   1575       4.3949      0.00000
   1576       4.4209      0.00000
   1577       4.4427      0.00000
   1578       4.4579      0.00000
   1579       4.5162      0.00000
   1580       4.5420      0.00000
   1581       4.5552      0.00000
   1582       4.5753      0.00000
   1583       4.5993      0.00000
   1584       4.6324      0.00000
   1585       4.6482      0.00000
   1586       4.6761      0.00000
   1587       4.6867      0.00000
   1588       4.7219      0.00000
   1589       4.7549      0.00000
   1590       4.8546      0.00000
   1591       4.8934      0.00000
   1592       4.9390      0.00000
   1593       4.9583      0.00000
   1594       5.0767      0.00000
   1595       5.1352      0.00000
   1596       5.1526      0.00000
   1597       5.1531      0.00000
   1598       5.2429      0.00000
   1599       5.2471      0.00000
   1600       5.4085      0.00000
   1601       5.4271      0.00000
   1602       5.4461      0.00000
   1603       5.4966      0.00000
   1604       5.4987      0.00000
   1605       5.5757      0.00000
   1606       5.6151      0.00000
   1607       5.7256      0.00000
   1608       5.7586      0.00000
   1609       5.7616      0.00000
   1610       5.7656      0.00000
   1611       5.8196      0.00000
   1612       5.9364      0.00000
   1613       5.9779      0.00000
   1614       5.9965      0.00000
   1615       6.0515      0.00000
   1616       6.0770      0.00000
   1617       6.0956      0.00000
   1618       6.1282      0.00000
   1619       6.1932      0.00000
   1620       6.1974      0.00000
   1621       6.2463      0.00000
   1622       6.2751      0.00000
   1623       6.3335      0.00000
   1624       6.4190      0.00000
   1625       6.4316      0.00000
   1626       6.4633      0.00000
   1627       6.5064      0.00000
   1628       6.5210      0.00000
   1629       6.5297      0.00000
   1630       6.5435      0.00000
   1631       6.5541      0.00000
   1632       6.5653      0.00000
   1633       6.5738      0.00000
   1634       6.6127      0.00000
   1635       6.6641      0.00000
   1636       6.6701      0.00000
   1637       6.7155      0.00000
   1638       6.7385      0.00000
   1639       6.7614      0.00000
   1640       6.7779      0.00000
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   1730       8.3046      0.00000

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   1548       4.2576      0.00000
   1549       4.2621      0.00000
   1550       4.2673      0.00000
   1551       4.2734      0.00000
   1552       4.2757      0.00000
   1553       4.2780      0.00000
   1554       4.2796      0.00000
   1555       4.2850      0.00000
   1556       4.2880      0.00000
   1557       4.2907      0.00000
   1558       4.2997      0.00000
   1559       4.3011      0.00000
   1560       4.3072      0.00000
   1561       4.3098      0.00000
   1562       4.3123      0.00000
   1563       4.3170      0.00000
   1564       4.3248      0.00000
   1565       4.3290      0.00000
   1566       4.3295      0.00000
   1567       4.3341      0.00000
   1568       4.3405      0.00000
   1569       4.3428      0.00000
   1570       4.3473      0.00000
   1571       4.3551      0.00000
   1572       4.3645      0.00000
   1573       4.3683      0.00000
   1574       4.3832      0.00000
   1575       4.3847      0.00000
   1576       4.4109      0.00000
   1577       4.4153      0.00000
   1578       4.4377      0.00000
   1579       4.4393      0.00000
   1580       4.4394      0.00000
   1581       4.4555      0.00000
   1582       4.4644      0.00000
   1583       4.4744      0.00000
   1584       4.4947      0.00000
   1585       4.6128      0.00000
   1586       4.6504      0.00000
   1587       4.6707      0.00000
   1588       4.6755      0.00000
   1589       4.7349      0.00000
   1590       4.8260      0.00000
   1591       4.8425      0.00000
   1592       4.8853      0.00000
   1593       4.9633      0.00000
   1594       5.0751      0.00000
   1595       5.0962      0.00000
   1596       5.1250      0.00000
   1597       5.1696      0.00000
   1598       5.2383      0.00000
   1599       5.2777      0.00000
   1600       5.3448      0.00000
   1601       5.4135      0.00000
   1602       5.4773      0.00000
   1603       5.4933      0.00000
   1604       5.5066      0.00000
   1605       5.5088      0.00000
   1606       5.6284      0.00000
   1607       5.6961      0.00000
   1608       5.7441      0.00000
   1609       5.7768      0.00000
   1610       5.7787      0.00000
   1611       5.7821      0.00000
   1612       5.9165      0.00000
   1613       5.9501      0.00000
   1614       5.9955      0.00000
   1615       6.0201      0.00000
   1616       6.0588      0.00000
   1617       6.1073      0.00000
   1618       6.1631      0.00000
   1619       6.1930      0.00000
   1620       6.2375      0.00000
   1621       6.2497      0.00000
   1622       6.2769      0.00000
   1623       6.3646      0.00000
   1624       6.4234      0.00000
   1625       6.4561      0.00000
   1626       6.4686      0.00000
   1627       6.4901      0.00000
   1628       6.5139      0.00000
   1629       6.5300      0.00000
   1630       6.5365      0.00000
   1631       6.5472      0.00000
   1632       6.5719      0.00000
   1633       6.5997      0.00000
   1634       6.6070      0.00000
   1635       6.6540      0.00000
   1636       6.6675      0.00000
   1637       6.6960      0.00000
   1638       6.7338      0.00000
   1639       6.7508      0.00000
   1640       6.7781      0.00000
   1641       6.7953      0.00000
   1642       6.8051      0.00000
   1643       6.8171      0.00000
   1644       6.8396      0.00000
   1645       6.8531      0.00000
   1646       6.8738      0.00000
   1647       6.8955      0.00000
   1648       6.9049      0.00000
   1649       6.9200      0.00000
   1650       6.9417      0.00000
   1651       6.9524      0.00000
   1652       6.9742      0.00000
   1653       6.9803      0.00000
   1654       6.9858      0.00000
   1655       7.0007      0.00000
   1656       7.0227      0.00000
   1657       7.0294      0.00000
   1658       7.0302      0.00000
   1659       7.0414      0.00000
   1660       7.0468      0.00000
   1661       7.0657      0.00000
   1662       7.0660      0.00000
   1663       7.0807      0.00000
   1664       7.0936      0.00000
   1665       7.1033      0.00000
   1666       7.1092      0.00000
   1667       7.1240      0.00000
   1668       7.1366      0.00000
   1669       7.1585      0.00000
   1670       7.1754      0.00000
   1671       7.1897      0.00000
   1672       7.2137      0.00000
   1673       7.2216      0.00000
   1674       7.2358      0.00000
   1675       7.2410      0.00000
   1676       7.2650      0.00000
   1677       7.2731      0.00000
   1678       7.2819      0.00000
   1679       7.2937      0.00000
   1680       7.3056      0.00000
   1681       7.3133      0.00000
   1682       7.3251      0.00000
   1683       7.3328      0.00000
   1684       7.3342      0.00000
   1685       7.3505      0.00000
   1686       7.3625      0.00000
   1687       7.3647      0.00000
   1688       7.3803      0.00000
   1689       7.3916      0.00000
   1690       7.4051      0.00000
   1691       7.4180      0.00000
   1692       7.4264      0.00000
   1693       7.4465      0.00000
   1694       7.4661      0.00000
   1695       7.4863      0.00000
   1696       7.4955      0.00000
   1697       7.5215      0.00000
   1698       7.5458      0.00000
   1699       7.5784      0.00000
   1700       7.5996      0.00000
   1701       7.6332      0.00000
   1702       7.6405      0.00000
   1703       7.6721      0.00000
   1704       7.6876      0.00000
   1705       7.7052      0.00000
   1706       7.7322      0.00000
   1707       7.7520      0.00000
   1708       7.7574      0.00000
   1709       7.7747      0.00000
   1710       7.7892      0.00000
   1711       7.8027      0.00000
   1712       7.8210      0.00000
   1713       7.8555      0.00000
   1714       7.8633      0.00000
   1715       7.8878      0.00000
   1716       7.8977      0.00000
   1717       7.9139      0.00000
   1718       7.9222      0.00000
   1719       7.9338      0.00000
   1720       7.9699      0.00000
   1721       7.9815      0.00000
   1722       8.0095      0.00000
   1723       8.0224      0.00000
   1724       8.0547      0.00000
   1725       8.0949      0.00000
   1726       8.0994      0.00000
   1727       8.1361      0.00000
   1728       8.1698      0.00000
   1729       8.1948      0.00000
   1730       8.2185      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
-49.789   0.014   0.009   6.338  -0.006  -0.004  -0.003   0.007
  0.014 -49.797   0.012  -0.006   6.341  -0.005  -0.002   0.004
  0.009   0.012 -49.788  -0.004  -0.005   6.337  -0.009   0.024
  6.338  -0.006  -0.004   4.600   0.001   0.001   0.000   0.000
 -0.006   6.341  -0.005   0.001   4.599   0.001  -0.000   0.000
 -0.004  -0.005   6.337   0.001   0.001   4.600   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.024   0.000   0.000  -0.000 -10.953  45.564
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-49.790   0.014   0.009   6.338  -0.006  -0.004  -0.003   0.007
  0.014 -49.799   0.013  -0.006   6.341  -0.005  -0.002   0.004
  0.009   0.013 -49.791  -0.004  -0.005   6.338  -0.009   0.023
  6.338  -0.006  -0.004   4.599   0.001   0.001   0.000   0.000
 -0.006   6.341  -0.005   0.001   4.598   0.001  -0.000   0.000
 -0.004  -0.005   6.338   0.001   0.001   4.599   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.023   0.000   0.000  -0.000 -10.953  45.564
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.001   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.020
 -0.001  -0.005  -0.001   0.006   0.058   0.005  -0.000   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.012  -0.005  -0.013  -0.010   0.023
 -0.001  -0.001  -0.001   0.002  -0.000   0.013   0.800   0.012   0.009   0.015  -0.008   0.013   0.004
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.012   0.009   0.000   0.015   0.005   0.002   0.005  -0.000
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.013  -0.008  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.013   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.020  -0.000   0.023   0.004   0.000  -0.000   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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        0.137   6.089   0.056   6.282
    3        0.138   6.090   0.056   6.285
    4        0.137   6.088   0.055   6.279
    5        0.138   6.091   0.057   6.287
    6        0.136   6.087   0.055   6.279
    7        0.139   6.091   0.057   6.287
    8        0.139   6.092   0.057   6.287
    9        2.033   5.861   0.264   8.159
   10        2.032   5.860   0.261   8.154
   11        2.033   5.861   0.263   8.156
   12        2.033   5.861   0.264   8.158
   13        2.033   5.861   0.263   8.157
   14        2.033   5.861   0.263   8.157
   15        2.033   5.861   0.263   8.157
   16        2.033   5.861   0.263   8.156
   17        2.032   5.861   0.264   8.157
   18        2.033   5.862   0.265   8.160
   19        2.033   5.863   0.268   8.163
   20        2.033   5.861   0.265   8.159
   21        2.033   5.862   0.265   8.159
   22        2.033   5.861   0.264   8.158
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.267   8.162
   25        2.032   5.861   0.261   8.154
   26        2.032   5.861   0.264   8.157
   27        2.032   5.861   0.263   8.157
   28        2.032   5.861   0.262   8.155
   29        2.033   5.862   0.268   8.163
   30        2.032   5.861   0.264   8.157
   31        2.032   5.862   0.266   8.160
   32        2.033   5.862   0.264   8.158
   33        2.035   5.867   0.281   8.183
   34        2.035   5.867   0.279   8.181
   35        2.036   5.868   0.284   8.187
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.283   8.186
   38        2.036   5.867   0.282   8.185
   39        2.036   5.867   0.284   8.187
   40        2.036   5.867   0.281   8.183
   41        2.035   5.866   0.282   8.183
   42        2.036   5.867   0.289   8.193
   43        2.036   5.868   0.291   8.195
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.292   8.196
   46        2.035   5.867   0.283   8.185
   47        2.036   5.868   0.290   8.193
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.286   8.189
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.292   8.198
   52        2.035   5.867   0.282   8.184
   53        2.037   5.868   0.293   8.198
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.284   8.187
   56        2.037   5.868   0.291   8.196
   57        2.037   5.868   0.292   8.197
   58        2.036   5.866   0.285   8.187
   59        2.037   5.868   0.290   8.194
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.292   8.197
   62        2.037   5.868   0.291   8.196
   63        2.038   5.869   0.298   8.205
   64        2.037   5.868   0.289   8.193
   65        0.331   6.407   5.830  12.568
   66        0.329   6.404   5.824  12.556
   67        0.331   6.408   5.829  12.568
   68        0.330   6.405   5.828  12.563
   69        0.331   6.407   5.829  12.567
   70        0.320   6.390   5.853  12.562
   71        0.330   6.407   5.831  12.568
   72        0.322   6.394   5.855  12.571
   73        0.315   6.380   5.839  12.534
   74        0.330   6.408   5.821  12.558
   75        0.324   6.396   5.850  12.570
   76        0.328   6.403   5.803  12.534
   77        0.331   6.409   5.822  12.562
   78        0.330   6.406   5.802  12.538
   79        0.328   6.403   5.802  12.532
   80        0.330   6.409   5.822  12.561
   81        0.324   6.400   5.845  12.570
   82        0.331   6.411   5.825  12.567
   83        0.331   6.411   5.825  12.567
   84        0.332   6.412   5.826  12.570
   85        0.332   6.413   5.833  12.578
   86        0.335   6.419   5.854  12.608
   87        0.335   6.419   5.856  12.610
   88        0.333   6.414   5.831  12.578
   89        0.337   6.424   5.861  12.622
   90        0.334   6.416   5.834  12.583
   91        0.333   6.414   5.837  12.583
   92        0.335   6.420   5.855  12.610
   93        0.333   6.412   5.856  12.600
   94        0.330   6.407   5.854  12.592
   95        0.327   6.402   5.865  12.595
   96        0.332   6.410   5.858  12.600
   97        0.330   6.409   5.802  12.541
   98        0.318   6.383   5.824  12.525
   99        0.331   6.409   5.802  12.542
  100        0.321   6.391   5.833  12.545
  101        0.331   6.410   5.802  12.542
  102        0.330   6.407   5.801  12.539
  103        0.331   6.409   5.802  12.542
  104        0.331   6.409   5.802  12.542
  105        0.331   6.410   5.826  12.567
  106        0.326   6.404   5.841  12.572
  107        0.331   6.412   5.826  12.570
  108        0.331   6.411   5.827  12.569
  109        0.329   6.405   5.827  12.561
  110        0.323   6.393   5.802  12.518
  111        0.325   6.396   5.802  12.523
  112        0.328   6.403   5.827  12.558
  113        0.325   6.397   5.803  12.525
  114        0.330   6.406   5.830  12.567
  115        0.329   6.405   5.828  12.562
  116        0.325   6.397   5.807  12.529
  117        0.332   6.410   5.859  12.600
  118        0.328   6.402   5.850  12.580
  119        0.332   6.410   5.853  12.595
  120        0.330   6.406   5.860  12.596
  121        0.333   6.411   5.853  12.598
  122        0.332   6.410   5.863  12.605
  123        0.333   6.413   5.860  12.607
  124        0.333   6.412   5.855  12.600
  125        0.333   6.414   5.869  12.616
  126        0.332   6.413   5.868  12.614
  127        0.333   6.415   5.870  12.618
  128        0.335   6.418   5.874  12.627
  129        0.354   0.448   0.000   0.802
  130        0.353   0.447   0.000   0.800
  131        0.354   0.447   0.000   0.801
  132        0.353   0.447   0.000   0.800
  133        0.354   0.449   0.000   0.803
  134        0.353   0.447   0.000   0.800
  135        0.353   0.447   0.000   0.800
  136        0.353   0.446   0.000   0.799
  137        0.351   0.439   0.000   0.790
  138        0.351   0.439   0.000   0.790
  139        0.351   0.440   0.000   0.791
  140        0.351   0.439   0.000   0.790
  141        0.351   0.439   0.000   0.789
  142        0.350   0.437   0.000   0.787
  143        0.351   0.439   0.000   0.790
  144        0.351   0.440   0.000   0.791
  145        0.352   0.444   0.000   0.797
  146        0.353   0.446   0.000   0.798
  147        0.353   0.445   0.000   0.797
  148        0.353   0.446   0.000   0.799
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.352   0.444   0.000   0.796
  152        0.353   0.447   0.000   0.800
  153        0.353   0.445   0.000   0.798
  154        0.353   0.447   0.000   0.800
  155        0.354   0.447   0.000   0.801
  156        0.354   0.449   0.000   0.803
  157        0.354   0.448   0.000   0.802
  158        0.353   0.447   0.000   0.800
  159        1.548   3.414   0.000   4.962
  160        1.548   3.414   0.000   4.962
  161        1.548   3.415   0.000   4.962
  162        1.548   3.414   0.000   4.962
  163        1.548   3.415   0.000   4.963
  164        1.548   3.415   0.000   4.963
  165        1.548   3.416   0.000   4.964
  166        1.548   3.417   0.000   4.966
  167        1.553   3.427   0.000   4.980
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.980
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.430   0.000   4.984
  174        1.553   3.428   0.000   4.981
  175        1.569   3.444   0.000   5.014
  176        1.571   3.447   0.000   5.018
  177        1.570   3.446   0.000   5.016
  178        1.570   3.447   0.000   5.018
  179        1.569   3.446   0.000   5.016
  180        1.570   3.448   0.000   5.018
  181        1.569   3.448   0.000   5.018
  182        1.571   3.448   0.000   5.018
  183        1.557   3.517   0.000   5.074
  184        1.558   3.522   0.000   5.079
  185        1.557   3.520   0.000   5.077
  186        1.558   3.523   0.000   5.080
  187        1.558   3.521   0.000   5.079
  188        1.558   3.523   0.000   5.080
  189        1.558   3.523   0.000   5.081
  190        1.558   3.523   0.000   5.080
  191        1.562   3.452   0.000   5.014
  192        1.561   3.446   0.000   5.007
  193        1.562   3.451   0.000   5.013
  194        1.562   3.451   0.000   5.013
  195        1.562   3.451   0.000   5.013
  196        1.562   3.451   0.000   5.012
  197        1.562   3.452   0.000   5.014
  198        1.562   3.450   0.000   5.012
  199        1.556   3.517   0.000   5.073
  200        1.556   3.512   0.000   5.068
  201        1.557   3.517   0.000   5.074
  202        1.556   3.517   0.000   5.073
  203        1.557   3.517   0.000   5.074
  204        1.556   3.516   0.000   5.072
  205        1.556   3.517   0.000   5.074
  206        1.557   3.517   0.000   5.073
  207        1.558   3.519   0.000   5.076
  208        1.557   3.516   0.000   5.074
  209        1.558   3.518   0.000   5.076
  210        1.558   3.521   0.000   5.079
  211        1.558   3.520   0.000   5.078
  212        1.558   3.520   0.000   5.078
  213        1.558   3.522   0.000   5.080
  214        1.558   3.520   0.000   5.078
  215        1.569   3.472   0.000   5.041
  216        1.557   3.519   0.000   5.076
  217        1.569   3.472   0.000   5.042
  218        1.557   3.521   0.000   5.078
  219        1.557   3.522   0.000   5.079
  220        1.557   3.522   0.000   5.080
  221        1.557   3.523   0.000   5.080
  222        1.557   3.520   0.000   5.077
  223        1.556   3.518   0.000   5.074
  224        1.556   3.517   0.000   5.073
  225        1.556   3.517   0.000   5.073
  226        1.556   3.517   0.000   5.073
  227        1.556   3.516   0.000   5.072
  228        1.556   3.516   0.000   5.072
  229        1.556   3.515   0.000   5.071
  230        1.556   3.517   0.000   5.073
  231        1.556   3.518   0.000   5.074
  232        1.557   3.518   0.000   5.075
  233        1.557   3.520   0.000   5.077
  234        1.556   3.518   0.000   5.074
  235        1.570   3.481   0.000   5.051
  236        1.556   3.516   0.000   5.073
  237        1.569   3.480   0.000   5.049
  238        1.557   3.518   0.000   5.075
  239        1.570   3.446   0.000   5.016
  240        1.563   3.453   0.000   5.017
  241        1.563   3.454   0.000   5.017
  242        1.571   3.447   0.000   5.018
  243        1.564   3.456   0.000   5.019
  244        1.571   3.448   0.000   5.019
  245        1.570   3.447   0.000   5.017
  246        1.563   3.455   0.000   5.018
  247        1.557   3.524   0.000   5.081
  248        1.557   3.523   0.000   5.080
  249        1.557   3.524   0.000   5.081
  250        1.557   3.523   0.000   5.081
  251        1.558   3.525   0.000   5.082
  252        1.557   3.524   0.000   5.081
  253        1.557   3.523   0.000   5.080
  254        1.557   3.523   0.000   5.080
  255        1.567   3.446   0.000   5.013
  256        1.561   3.453   0.000   5.014
  257        1.561   3.453   0.000   5.014
  258        1.567   3.445   0.000   5.012
  259        1.561   3.454   0.000   5.015
  260        1.567   3.445   0.000   5.012
  261        1.567   3.449   0.000   5.016
  262        1.561   3.454   0.000   5.015
  263        1.556   3.518   0.000   5.075
  264        1.556   3.517   0.000   5.073
  265        1.556   3.519   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.073
  268        1.557   3.517   0.000   5.074
  269        1.557   3.520   0.000   5.077
  270        1.557   3.517   0.000   5.074
  271        1.557   3.525   0.000   5.082
  272        1.557   3.523   0.000   5.080
  273        1.557   3.523   0.000   5.080
  274        1.557   3.524   0.000   5.081
  275        1.557   3.523   0.000   5.080
  276        1.557   3.523   0.000   5.080
  277        1.557   3.524   0.000   5.081
  278        1.557   3.524   0.000   5.080
  279        1.562   3.448   0.000   5.010
  280        1.557   3.456   0.000   5.013
  281        1.557   3.454   0.000   5.011
  282        1.562   3.447   0.000   5.010
  283        1.557   3.456   0.000   5.013
  284        1.562   3.449   0.000   5.011
  285        1.563   3.451   0.000   5.014
  286        1.557   3.456   0.000   5.013
  287        1.568   3.439   0.000   5.007
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.441   0.000   5.009
  291        1.567   3.440   0.000   5.007
  292        1.568   3.440   0.000   5.008
  293        1.567   3.438   0.000   5.006
  294        1.568   3.439   0.000   5.007
  295        1.556   3.513   0.000   5.069
  296        1.557   3.513   0.000   5.069
  297        1.556   3.512   0.000   5.069
  298        1.557   3.514   0.000   5.071
  299        1.557   3.512   0.000   5.069
  300        1.557   3.513   0.000   5.070
  301        1.557   3.513   0.000   5.070
  302        1.557   3.513   0.000   5.070
  303        1.557   3.522   0.000   5.078
  304        1.557   3.522   0.000   5.078
  305        1.556   3.521   0.000   5.077
  306        1.557   3.523   0.000   5.080
  307        1.557   3.525   0.000   5.082
  308        1.557   3.524   0.000   5.082
  309        1.557   3.525   0.000   5.082
  310        1.557   3.522   0.000   5.078
  311        1.557   3.453   0.000   5.010
  312        1.557   3.450   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.556   3.454   0.000   5.010
  317        1.557   3.456   0.000   5.013
  318        1.557   3.453   0.000   5.009
  319        1.568   3.443   0.000   5.011
  320        1.569   3.441   0.000   5.010
  321        1.568   3.445   0.000   5.014
  322        1.568   3.442   0.000   5.010
  323        1.569   3.443   0.000   5.011
  324        1.568   3.442   0.000   5.010
  325        1.569   3.443   0.000   5.012
  326        1.569   3.442   0.000   5.011
  327        1.557   3.514   0.000   5.071
  328        1.557   3.510   0.000   5.066
  329        1.557   3.513   0.000   5.071
  330        1.557   3.511   0.000   5.067
  331        1.557   3.515   0.000   5.073
  332        1.557   3.514   0.000   5.071
  333        1.557   3.513   0.000   5.070
  334        1.557   3.514   0.000   5.072
  335        1.569   3.474   0.000   5.042
  336        1.557   3.522   0.000   5.079
  337        1.570   3.480   0.000   5.050
  338        1.557   3.522   0.000   5.080
  339        1.557   3.522   0.000   5.079
  340        1.557   3.523   0.000   5.080
  341        1.557   3.522   0.000   5.079
  342        1.557   3.523   0.000   5.080
  343        1.552   3.512   0.000   5.063
  344        1.552   3.511   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.064
  347        1.552   3.512   0.000   5.063
  348        1.551   3.510   0.000   5.061
  349        1.552   3.514   0.000   5.065
  350        1.552   3.514   0.000   5.066
  351        1.557   3.510   0.000   5.067
  352        1.556   3.506   0.000   5.063
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.510   0.000   5.068
  357        1.557   3.512   0.000   5.069
  358        1.557   3.510   0.000   5.067
  359        1.557   3.512   0.000   5.068
  360        1.557   3.513   0.000   5.070
  361        1.557   3.514   0.000   5.070
  362        1.557   3.513   0.000   5.070
  363        1.569   3.469   0.000   5.038
  364        1.557   3.513   0.000   5.070
  365        1.570   3.472   0.000   5.041
  366        1.557   3.514   0.000   5.071
  367        2.261   6.288   2.005  10.554
  368        2.262   6.290   2.009  10.561
--------------------------------------------------
tot        475.5161538.447 393.3802407.343
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.002  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.003
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.001  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.003
   19        0.000   0.000   0.001   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.003
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.002   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.006
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.001  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.010  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.009  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.712   3.795
   66        0.014   0.069   3.721   3.805
   67        0.014   0.070   3.715   3.799
   68        0.014   0.070   3.717   3.800
   69        0.014   0.070   3.715   3.799
   70        0.016   0.066   3.648   3.730
   71        0.014   0.070   3.711   3.795
   72        0.016   0.067   3.646   3.729
   73        0.019   0.071   3.720   3.810
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.664   3.748
   76        0.017   0.076   3.814   3.907
   77        0.015   0.071   3.736   3.822
   78        0.017   0.077   3.817   3.911
   79        0.017   0.076   3.815   3.908
   80        0.015   0.071   3.737   3.823
   81        0.016   0.068   3.675   3.759
   82        0.014   0.070   3.731   3.815
   83        0.014   0.071   3.731   3.816
   84        0.014   0.071   3.730   3.814
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.627   3.705
   87        0.012   0.066   3.629   3.707
   88        0.016   0.073   3.721   3.810
   89        0.012   0.067   3.616   3.695
   90        0.016   0.074   3.718   3.807
   91        0.015   0.073   3.709   3.798
   92        0.012   0.066   3.625   3.703
   93        0.015   0.069   3.616   3.699
   94        0.015   0.068   3.615   3.698
   95        0.016   0.066   3.574   3.656
   96        0.015   0.068   3.609   3.692
   97       -0.017  -0.078  -3.821  -3.916
   98       -0.020  -0.072  -3.748  -3.840
   99       -0.017  -0.078  -3.821  -3.917
  100       -0.019  -0.074  -3.739  -3.832
  101       -0.017  -0.078  -3.822  -3.918
  102       -0.017  -0.078  -3.820  -3.915
  103       -0.017  -0.078  -3.821  -3.916
  104       -0.017  -0.078  -3.821  -3.917
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.069  -3.688  -3.773
  107       -0.014  -0.070  -3.724  -3.809
  108       -0.014  -0.070  -3.723  -3.807
  109       -0.015  -0.071  -3.717  -3.803
  110       -0.019  -0.077  -3.811  -3.906
  111       -0.019  -0.077  -3.813  -3.909
  112       -0.015  -0.070  -3.714  -3.799
  113       -0.019  -0.077  -3.810  -3.906
  114       -0.015  -0.071  -3.711  -3.797
  115       -0.015  -0.071  -3.716  -3.801
  116       -0.019  -0.077  -3.807  -3.903
  117       -0.015  -0.067  -3.603  -3.685
  118       -0.015  -0.067  -3.622  -3.704
  119       -0.015  -0.068  -3.625  -3.708
  120       -0.015  -0.067  -3.595  -3.677
  121       -0.015  -0.068  -3.623  -3.707
  122       -0.015  -0.067  -3.593  -3.676
  123       -0.015  -0.068  -3.597  -3.680
  124       -0.015  -0.068  -3.615  -3.699
  125       -0.012  -0.063  -3.549  -3.625
  126       -0.012  -0.063  -3.552  -3.627
  127       -0.012  -0.063  -3.549  -3.624
  128       -0.013  -0.064  -3.532  -3.608
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.001   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.000
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.000
  151        0.001   0.001   0.000   0.001
  152       -0.000   0.000   0.000  -0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000  -0.000
  158       -0.000   0.000   0.000  -0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.016   0.000   0.016
  176       -0.000   0.014   0.000   0.014
  177        0.000   0.021   0.000   0.021
  178       -0.000   0.007   0.000   0.007
  179       -0.000   0.018   0.000   0.018
  180       -0.000   0.010   0.000   0.010
  181       -0.001   0.011   0.000   0.011
  182       -0.000   0.016   0.000   0.016
  183       -0.006  -0.160   0.000  -0.166
  184       -0.007  -0.169   0.000  -0.177
  185       -0.006  -0.161   0.000  -0.167
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.167   0.000  -0.174
  188       -0.007  -0.169   0.000  -0.176
  189       -0.007  -0.167   0.000  -0.174
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.318
  192       -0.012  -0.305   0.000  -0.316
  193       -0.013  -0.308   0.000  -0.321
  194       -0.012  -0.300   0.000  -0.312
  195       -0.013  -0.309   0.000  -0.322
  196       -0.012  -0.307   0.000  -0.319
  197       -0.012  -0.305   0.000  -0.317
  198       -0.013  -0.311   0.000  -0.323
  199        0.007   0.158   0.000   0.165
  200        0.007   0.161   0.000   0.168
  201        0.007   0.161   0.000   0.168
  202        0.007   0.158   0.000   0.165
  203        0.007   0.162   0.000   0.168
  204        0.006   0.156   0.000   0.162
  205        0.007   0.159   0.000   0.166
  206        0.006   0.161   0.000   0.167
  207        0.007   0.168   0.000   0.175
  208        0.007   0.164   0.000   0.171
  209        0.006   0.166   0.000   0.172
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.176   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.165   0.000   0.171
  215        0.006   0.101   0.000   0.107
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.094   0.000  -0.100
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.153   0.000  -0.159
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.154   0.000  -0.161
  224        0.006   0.151   0.000   0.157
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.154   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.152   0.000  -0.159
  229       -0.006  -0.160   0.000  -0.167
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.158
  232        0.006   0.160   0.000   0.166
  233        0.006   0.158   0.000   0.165
  234        0.006   0.152   0.000   0.159
  235        0.006   0.087   0.000   0.093
  236        0.006   0.153   0.000   0.160
  237        0.006   0.088   0.000   0.094
  238        0.006   0.159   0.000   0.166
  239       -0.000  -0.004   0.000  -0.004
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242        0.000  -0.002   0.000  -0.002
  243       -0.013  -0.319   0.000  -0.331
  244       -0.000  -0.003   0.000  -0.003
  245       -0.000  -0.004   0.000  -0.004
  246       -0.013  -0.319   0.000  -0.332
  247        0.007   0.155   0.000   0.162
  248        0.006   0.153   0.000   0.159
  249        0.006   0.149   0.000   0.155
  250        0.007   0.160   0.000   0.167
  251        0.006   0.156   0.000   0.162
  252        0.007   0.161   0.000   0.168
  253        0.007   0.160   0.000   0.167
  254        0.006   0.153   0.000   0.160
  255        0.000   0.006   0.000   0.006
  256        0.013   0.304   0.000   0.316
  257        0.012   0.303   0.000   0.316
  258        0.000   0.004   0.000   0.004
  259        0.012   0.292   0.000   0.304
  260        0.000   0.001   0.000   0.001
  261        0.000   0.000   0.000   0.001
  262        0.012   0.303   0.000   0.315
  263       -0.007  -0.160   0.000  -0.167
  264       -0.006  -0.151   0.000  -0.158
  265       -0.006  -0.148   0.000  -0.155
  266       -0.007  -0.161   0.000  -0.168
  267       -0.006  -0.152   0.000  -0.158
  268       -0.007  -0.164   0.000  -0.171
  269       -0.007  -0.161   0.000  -0.168
  270       -0.006  -0.154   0.000  -0.161
  271        0.007   0.159   0.000   0.166
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.154   0.000  -0.160
  276        0.007   0.158   0.000   0.165
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.154   0.000  -0.160
  279        0.001   0.024   0.000   0.024
  280        0.013   0.306   0.000   0.318
  281        0.013   0.306   0.000   0.318
  282        0.001   0.025   0.000   0.026
  283        0.012   0.295   0.000   0.306
  284        0.001   0.025   0.000   0.026
  285        0.000   0.027   0.000   0.027
  286        0.013   0.302   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.014   0.000   0.015
  289        0.000   0.014   0.000   0.014
  290       -0.001  -0.008   0.000  -0.008
  291       -0.000   0.015   0.000   0.015
  292       -0.001  -0.011   0.000  -0.012
  293       -0.001  -0.040   0.000  -0.040
  294        0.000   0.017   0.000   0.017
  295        0.005   0.141   0.000   0.146
  296        0.006   0.157   0.000   0.163
  297        0.006   0.149   0.000   0.154
  298        0.006   0.159   0.000   0.165
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.159   0.000   0.165
  302        0.006   0.157   0.000   0.163
  303        0.006   0.152   0.000   0.158
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.151   0.000   0.157
  307        0.006   0.145   0.000   0.151
  308        0.006   0.150   0.000   0.156
  309        0.006   0.147   0.000   0.153
  310        0.006   0.146   0.000   0.152
  311       -0.012  -0.296   0.000  -0.308
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.292   0.000  -0.304
  317       -0.012  -0.294   0.000  -0.306
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.004   0.000   0.005
  320        0.001   0.011   0.000   0.012
  321        0.001   0.019   0.000   0.020
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.010   0.000   0.011
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.002   0.000  -0.002
  326        0.001   0.011   0.000   0.012
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.158   0.000  -0.165
  329       -0.007  -0.162   0.000  -0.168
  330       -0.006  -0.148   0.000  -0.154
  331       -0.006  -0.162   0.000  -0.169
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.160   0.000  -0.167
  335       -0.006  -0.082   0.000  -0.088
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.163
  339       -0.007  -0.163   0.000  -0.170
  340       -0.006  -0.157   0.000  -0.163
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.163   0.000  -0.170
  343        0.005   0.138   0.000   0.143
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.156
  346        0.005   0.137   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.138   0.000   0.143
  349        0.005   0.134   0.000   0.140
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.162   0.000  -0.168
  353       -0.007  -0.166   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.169   0.000  -0.175
  356       -0.007  -0.167   0.000  -0.174
  357       -0.007  -0.167   0.000  -0.173
  358       -0.007  -0.170   0.000  -0.176
  359        0.007   0.157   0.000   0.164
  360        0.007   0.159   0.000   0.166
  361        0.007   0.158   0.000   0.164
  362        0.007   0.159   0.000   0.165
  363        0.006   0.093   0.000   0.098
  364        0.007   0.158   0.000   0.165
  365        0.006   0.087   0.000   0.093
  366        0.007   0.159   0.000   0.166
  367        0.002   0.005   0.047   0.054
  368       -0.000   0.000  -0.002  -0.002
--------------------------------------------------
tot         -0.002   0.006  -0.135  -0.131
 
    FORLOC:  cpu time    0.4719: real time    0.4724
    FORNL :  cpu time  764.4868: real time  764.5898
    STRESS:  cpu time  911.7824: real time  911.9838
    FORCOR:  cpu time    1.3248: real time    1.3306
    OFIELD:  cpu time    0.0020: real time    0.0024

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9114.45052  9114.45052  9114.45052
  Ewald  -56422.63267-56534.64216-57132.66235  -762.36578  -395.23863  -735.96889
  Hartree 41570.54917 41520.01002 40986.93798  -437.09021  -353.31863  -504.05864
  E(xc)  -15304.40999-15305.41680-15304.83690    -1.13740    -0.54452    -1.02549
  Local  -27292.57771-27129.59965-26013.56182  1188.52468   754.84467  1237.22317
  n-local -8772.70345 -8777.06564 -8773.14282     0.08015     3.54921     2.40394
  augment 12414.66589 12412.14483 12419.91820     1.09543    -1.25743    -1.82564
  Kinetic 44695.58572 44702.73599 44704.57339    10.07161    -4.93669     2.61066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.92747     2.61711     1.67619    -0.82153     3.09798    -0.64089
  in kB       0.80856     0.72284     0.46296    -0.22690     0.85565    -0.17701
  external pressure =        0.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5800.85
      direct lattice vectors                 reciprocal lattice vectors
    17.979135846 -0.075643146 -0.099043746     0.055622730  0.000237967  0.000309208
    -0.075948602 17.929255657 -0.136148471     0.000237014  0.055778988  0.000424093
    -0.099463816 -0.136412324 17.997282579     0.000307899  0.000423275  0.055568854

  length of vectors
    17.979567773 17.929933436 17.998074386     0.055624099  0.055781104  0.055571319


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.619E+02 0.106E+03   -.157E+03 -.612E+02 -.105E+03   -.214E+01 -.669E+00 -.440E+00
   0.155E+03 0.544E+02 0.987E+02   -.153E+03 -.540E+02 -.967E+02   -.196E+01 -.409E+00 -.200E+01
   0.154E+03 0.599E+02 0.111E+03   -.152E+03 -.594E+02 -.109E+03   -.173E+01 -.505E+00 -.213E+01
   0.159E+03 0.667E+02 0.930E+02   -.157E+03 -.659E+02 -.926E+02   -.224E+01 -.822E+00 -.429E+00
   0.148E+03 0.560E+02 0.129E+03   -.147E+03 -.559E+02 -.127E+03   -.180E+01 -.138E+00 -.246E+01
   0.155E+03 0.677E+02 0.725E+02   -.152E+03 -.668E+02 -.717E+02   -.250E+01 -.892E+00 -.751E+00
   0.156E+03 0.632E+02 0.126E+03   -.154E+03 -.627E+02 -.125E+03   -.236E+01 -.512E+00 -.556E+00
   0.150E+03 0.701E+02 0.724E+02   -.148E+03 -.694E+02 -.702E+02   -.209E+01 -.695E+00 -.228E+01
   -.744E+02 -.634E+02 0.160E+03   0.730E+02 0.618E+02 -.158E+03   0.140E+01 0.164E+01 -.238E+01
   -.703E+02 -.659E+02 0.964E+02   0.688E+02 0.641E+02 -.940E+02   0.155E+01 0.179E+01 -.242E+01
   -.782E+02 -.683E+02 0.156E+03   0.768E+02 0.667E+02 -.154E+03   0.147E+01 0.158E+01 -.224E+01
   -.740E+02 -.862E+02 0.982E+02   0.725E+02 0.844E+02 -.956E+02   0.151E+01 0.184E+01 -.252E+01
   -.986E+02 -.626E+02 0.138E+03   0.973E+02 0.609E+02 -.136E+03   0.146E+01 0.165E+01 -.229E+01
   -.101E+03 -.635E+02 0.124E+03   0.996E+02 0.618E+02 -.122E+03   0.148E+01 0.166E+01 -.239E+01
   -.958E+02 -.706E+02 0.142E+03   0.943E+02 0.689E+02 -.139E+03   0.145E+01 0.171E+01 -.242E+01
   -.970E+02 -.679E+02 0.122E+03   0.955E+02 0.664E+02 -.120E+03   0.150E+01 0.162E+01 -.225E+01
   -.965E+02 0.162E+03 -.111E+03   0.952E+02 -.160E+03 0.110E+03   0.128E+01 -.185E+01 0.132E+01
   -.122E+03 0.126E+03 -.674E+02   0.121E+03 -.124E+03 0.661E+02   0.109E+01 -.228E+01 0.122E+01
   -.919E+02 0.174E+03 -.107E+03   0.906E+02 -.172E+03 0.106E+03   0.126E+01 -.180E+01 0.107E+01
   -.123E+03 0.133E+03 -.691E+02   0.121E+03 -.131E+03 0.678E+02   0.116E+01 -.237E+01 0.134E+01
   -.141E+03 0.127E+03 -.832E+02   0.140E+03 -.125E+03 0.820E+02   0.113E+01 -.228E+01 0.118E+01
   -.135E+03 0.131E+03 -.760E+02   0.133E+03 -.128E+03 0.747E+02   0.116E+01 -.232E+01 0.130E+01
   -.147E+03 0.134E+03 -.854E+02   0.146E+03 -.132E+03 0.842E+02   0.112E+01 -.235E+01 0.128E+01
   -.136E+03 0.129E+03 -.721E+02   0.135E+03 -.127E+03 0.709E+02   0.117E+01 -.232E+01 0.119E+01
   0.168E+03 -.405E+02 -.138E+03   -.166E+03 0.389E+02 0.137E+03   -.201E+01 0.162E+01 0.112E+01
   0.163E+03 -.361E+02 -.128E+03   -.161E+03 0.346E+02 0.127E+03   -.200E+01 0.151E+01 0.120E+01
   0.170E+03 -.446E+02 -.140E+03   -.168E+03 0.430E+02 0.138E+03   -.196E+01 0.157E+01 0.116E+01
   0.167E+03 -.442E+02 -.128E+03   -.165E+03 0.426E+02 0.127E+03   -.204E+01 0.160E+01 0.113E+01
   0.142E+03 -.585E+02 -.164E+03   -.140E+03 0.575E+02 0.163E+03   -.214E+01 0.102E+01 0.999E+00
   0.166E+03 -.383E+02 -.120E+03   -.164E+03 0.367E+02 0.119E+03   -.210E+01 0.158E+01 0.115E+01
   0.139E+03 -.780E+02 -.159E+03   -.137E+03 0.771E+02 0.158E+03   -.215E+01 0.101E+01 0.962E+00
   0.162E+03 -.408E+02 -.124E+03   -.159E+03 0.393E+02 0.123E+03   -.204E+01 0.148E+01 0.120E+01
   0.119E+03 0.843E+02 0.102E+03   -.118E+03 -.829E+02 -.101E+03   -.862E+00 -.141E+01 -.111E+01
   0.653E+02 0.958E+02 0.944E+02   -.639E+02 -.946E+02 -.933E+02   -.134E+01 -.122E+01 -.118E+01
   0.117E+03 0.750E+02 0.107E+03   -.116E+03 -.737E+02 -.106E+03   -.764E+00 -.131E+01 -.977E+00
   0.661E+02 0.921E+02 0.907E+02   -.646E+02 -.907E+02 -.895E+02   -.146E+01 -.135E+01 -.123E+01
   0.315E+02 0.953E+02 0.900E+02   -.300E+02 -.941E+02 -.889E+02   -.150E+01 -.126E+01 -.114E+01
   0.526E+02 0.967E+02 0.924E+02   -.510E+02 -.954E+02 -.912E+02   -.155E+01 -.131E+01 -.126E+01
   0.340E+02 0.871E+02 0.940E+02   -.323E+02 -.856E+02 -.927E+02   -.165E+01 -.142E+01 -.126E+01
   0.509E+02 0.905E+02 0.899E+02   -.495E+02 -.892E+02 -.888E+02   -.144E+01 -.121E+01 -.117E+01
   -.743E+02 -.187E+03 0.116E+03   0.729E+02 0.186E+03 -.115E+03   0.142E+01 0.109E+01 -.115E+01
   -.840E+02 -.190E+03 0.124E+03   0.829E+02 0.189E+03 -.123E+03   0.112E+01 0.166E+01 -.987E+00
   -.637E+02 -.185E+03 0.123E+03   0.625E+02 0.184E+03 -.122E+03   0.119E+01 0.183E+01 -.104E+01
   -.863E+02 -.187E+03 0.119E+03   0.850E+02 0.186E+03 -.118E+03   0.129E+01 0.106E+01 -.109E+01
   -.149E+03 -.167E+03 0.139E+03   0.149E+03 0.165E+03 -.138E+03   0.578E+00 0.171E+01 -.807E+00
   -.959E+02 -.186E+03 0.119E+03   0.946E+02 0.185E+03 -.118E+03   0.129E+01 0.102E+01 -.109E+01
   -.154E+03 -.174E+03 0.138E+03   0.154E+03 0.173E+03 -.137E+03   0.618E+00 0.113E+01 -.887E+00
   -.927E+02 -.191E+03 0.119E+03   0.915E+02 0.190E+03 -.118E+03   0.110E+01 0.177E+01 -.946E+00
   -.975E+02 0.138E+03 -.738E+02   0.958E+02 -.136E+03 0.727E+02   0.166E+01 -.131E+01 0.118E+01
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   0.128E+03 0.573E+02 -.106E+03   -.125E+03 -.662E+02 0.105E+03   -.303E+01 0.887E+01 0.987E+00
   0.125E+03 0.578E+02 -.116E+03   -.122E+03 -.669E+02 0.115E+03   -.287E+01 0.903E+01 0.107E+01
   0.127E+03 0.571E+02 -.107E+03   -.124E+03 -.660E+02 0.106E+03   -.292E+01 0.899E+01 0.972E+00
   0.129E+03 0.574E+02 -.114E+03   -.126E+03 -.662E+02 0.113E+03   -.299E+01 0.882E+01 0.112E+01
   0.124E+03 0.600E+02 -.940E+02   -.121E+03 -.691E+02 0.930E+02   -.306E+01 0.911E+01 0.106E+01
   0.127E+03 0.651E+02 -.144E+03   -.125E+03 -.740E+02 0.143E+03   -.228E+01 0.896E+01 0.979E+00
   0.125E+03 0.535E+02 -.894E+02   -.121E+03 -.624E+02 0.883E+02   -.335E+01 0.895E+01 0.109E+01
   0.127E+03 0.643E+02 -.148E+03   -.125E+03 -.734E+02 0.147E+03   -.199E+01 0.906E+01 0.106E+01
   -.966E+02 -.117E+03 -.914E+02   0.946E+02 0.128E+03 0.902E+02   0.206E+01 -.112E+02 0.118E+01
   -.933E+02 -.121E+03 -.141E+03   0.922E+02 0.133E+03 0.140E+03   0.117E+01 -.113E+02 0.166E+01
   -.958E+02 -.119E+03 -.915E+02   0.936E+02 0.131E+03 0.903E+02   0.220E+01 -.114E+02 0.116E+01
   -.988E+02 -.128E+03 -.144E+03   0.978E+02 0.139E+03 0.143E+03   0.106E+01 -.112E+02 0.157E+01
   -.106E+03 -.116E+03 -.106E+03   0.104E+03 0.128E+03 0.105E+03   0.205E+01 -.114E+02 0.103E+01
   -.109E+03 -.118E+03 -.116E+03   0.108E+03 0.129E+03 0.115E+03   0.190E+01 -.112E+02 0.107E+01
   -.108E+03 -.121E+03 -.105E+03   0.106E+03 0.132E+03 0.104E+03   0.198E+01 -.112E+02 0.110E+01
   -.108E+03 -.120E+03 -.117E+03   0.106E+03 0.132E+03 0.116E+03   0.195E+01 -.113E+02 0.108E+01
   0.115E+03 -.117E+03 0.114E+03   -.112E+03 0.128E+03 -.112E+03   -.299E+01 -.110E+02 -.126E+01
   0.115E+03 -.118E+03 0.123E+03   -.112E+03 0.129E+03 -.122E+03   -.302E+01 -.111E+02 -.121E+01
   0.119E+03 -.118E+03 0.115E+03   -.116E+03 0.129E+03 -.114E+03   -.304E+01 -.110E+02 -.123E+01
   0.117E+03 -.121E+03 0.122E+03   -.114E+03 0.132E+03 -.120E+03   -.292E+01 -.110E+02 -.116E+01
   -.226E+02 -.218E+03 -.172E+02   0.259E+02 0.228E+03 0.192E+02   -.333E+01 -.102E+02 -.197E+01
   0.117E+03 -.117E+03 0.125E+03   -.114E+03 0.128E+03 -.124E+03   -.296E+01 -.111E+02 -.123E+01
   -.250E+02 -.227E+03 -.172E+02   0.284E+02 0.238E+03 0.193E+02   -.329E+01 -.102E+02 -.207E+01
   0.116E+03 -.121E+03 0.126E+03   -.113E+03 0.132E+03 -.125E+03   -.302E+01 -.111E+02 -.127E+01
   0.431E+02 -.334E+02 -.102E+02   -.438E+02 0.338E+02 0.105E+02   0.192E+00 -.102E+00 -.938E-01
   0.372E+02 -.422E+02 0.117E+01   -.378E+02 0.427E+02 -.111E+01   0.227E+00 -.118E+00 -.117E+00
 -----------------------------------------------------------------------------------------------
   0.750E+02 0.331E+02 0.293E+02   0.153E-11 -.195E-11 0.345E-11   -.750E+02 -.330E+02 -.292E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34615      1.40282      1.35913        -0.010941      0.010483      0.005863
      1.28426      1.33227     10.37328        -0.013494      0.008639     -0.033759
      1.30195     10.36966      1.29571         0.000138      0.000189     -0.013407
      1.25497     10.30137     10.29647         0.000800     -0.006422     -0.007745
     10.34203      1.36231      1.29998        -0.014871     -0.016304     -0.027756
     10.29841      1.29110     10.32702         0.023779      0.008830      0.002962
     10.30927     10.32486      1.22942        -0.084846      0.015910     -0.046374
     10.25418     10.26363     10.25978        -0.037584     -0.006404     -0.006875
      7.64197      7.65021      1.27484        -0.047081     -0.001699     -0.027966
      7.60191      7.59525     10.31606        -0.030838     -0.069331     -0.002615
      7.60684     16.61468      1.20754        -0.001292      0.029221     -0.005506
      7.55768     16.53410     10.24310        -0.002818      0.025182      0.004140
     16.63414      7.61413      1.24154         0.083493     -0.024025     -0.008793
     16.58528      7.54144     10.24865         0.016845     -0.018328      0.004845
     16.59790     16.56499      1.17301         0.001206      0.026512      0.001112
     16.55486     16.50227     10.18082        -0.034622      0.046542      0.009084
      7.66793      1.22214      7.60542        -0.070103      0.037199      0.051333
      7.64894      1.22589     16.60815        -0.002182      0.005821     -0.019548
      7.63872     10.19585      7.54250        -0.074333     -0.026390      0.035652
      7.61027     10.19067     16.53954        -0.040891      0.000039     -0.003944
     16.69165      1.25619      7.55505        -0.030154      0.010049      0.033845
     16.63565      1.18875     16.55846        -0.023095      0.000125     -0.001171
     16.64503     10.22055      7.48897         0.028261      0.004325      0.025541
     16.59870     10.15184     16.48924         0.053327     -0.007298     -0.020512
      1.33512      7.60330      7.68484         0.026265     -0.024038      0.027166
      1.28937      7.53046     16.68754         0.025681     -0.012265      0.006827
      1.29595     16.55834      7.61550         0.003086      0.010808      0.024177
      1.25719     16.49359     16.61983         0.008131      0.001740      0.010512
     10.36724      7.63872      7.63925        -0.000409     -0.031355      0.081318
     10.29201      7.49586     16.64151        -0.011780     -0.034813     -0.015755
     10.33078     16.58854      7.57880         0.039669      0.075271      0.046357
     10.24730     16.45071     16.56929         0.015591      0.023475     -0.018768
      5.71702      5.79610      5.77099        -0.003611     -0.016710      0.069475
      5.72915      5.71101     14.79228         0.008410      0.001326     -0.040560
      5.66739     14.75579      5.71115        -0.014315      0.037695      0.011845
      5.69577     14.66491     14.72459         0.014124      0.011396     -0.022784
     14.77385      5.74670      5.73263         0.029114     -0.036116      0.026396
     14.72452      5.66846     14.74437         0.007095     -0.029251     -0.033750
     14.74257     14.69554      5.66988         0.013729      0.041616      0.013893
     14.68177     14.63174     14.67154         0.001390      0.047426     -0.051322
      3.04932      3.11764      5.77276         0.008242      0.004766      0.043704
      3.00693      3.05262     14.78195         0.001887      0.021776     -0.010255
      3.01161     12.08756      5.70576        -0.005997      0.017859      0.013164
      2.97182     12.02295     14.71398        -0.001599     -0.000952     -0.004299
     12.13100      3.06588      5.71607         0.045458     -0.048453      0.071197
     12.01014      3.01835     14.73441        -0.001280     -0.037871     -0.040320
     12.09012     12.02906      5.65273         0.046159      0.053219      0.025147
     11.97004     11.98231     14.66504        -0.009515      0.044045     -0.043989
      3.11299      5.72352      3.02776         0.008054     -0.001030      0.003335
      3.06538      5.66194     12.05163         0.026770     -0.005713     -0.040851
      3.07638     14.68950      2.96749         0.001602     -0.011524     -0.004485
      3.03150     14.61262     11.97364         0.021813      0.012853     -0.019166
     12.13355      5.69522      2.98776         0.013684     -0.127180     -0.004254
     12.07879      5.62838     12.00448         0.011580     -0.024022     -0.013645
     12.09410     14.64293      2.91283         0.023776      0.042064      0.009774
     12.03464     14.58734     11.93885         0.023063      0.082498      0.005660
      5.80646      3.05987      3.13105         0.011762      0.012887      0.030638
      5.76162      2.97573     12.17293         0.042720     -0.012711     -0.049173
      5.76986     12.02338      3.07348        -0.012285      0.020669      0.022177
      5.72663     11.95496     12.09214         0.009272     -0.011906      0.012639
     14.81031      3.01792      3.09186         0.037154     -0.035192      0.012854
     14.75622      2.95463     12.09620        -0.023147     -0.040388     -0.039501
     14.76998     11.98428      3.01854         0.061003      0.072274      0.048630
     14.71528     11.91451     12.03367         0.023274      0.015557      0.017756
      2.07556      4.30187     17.94732        -0.014743      0.013238      0.028129
      2.11561      4.37374      8.94801        -0.006437      0.008855      0.006241
      2.03745     13.26712     17.87806        -0.016153     -0.031293      0.020729
      2.08487     13.33563      8.88237        -0.007400     -0.013000     -0.011965
     11.07274      4.26869     17.89744        -0.010671     -0.032787     -0.003329
     11.16283      4.31420      8.94491         0.011750     -0.041761      0.039414
     11.03569     13.22314     17.82937        -0.018802      0.019105      0.026761
     11.12157     13.27118      8.87572        -0.009722      0.064299      0.030968
      8.93243      2.12816      4.31346        -0.032309     -0.065466     -0.047803
      8.90838      2.08485     13.37418         0.008533     -0.016893     -0.075662
      8.90836     11.08037      4.24223        -0.035819     -0.026174     -0.018322
      8.85725     11.06494     13.30734        -0.039393     -0.000231     -0.033482
     17.93608      2.11783      4.30819        -0.013975     -0.018743      0.000377
     17.87623      2.06088     13.32530        -0.077723      0.022088     -0.040296
     17.88272     11.09673      4.25102         0.004650     -0.026736     -0.024447
     17.84817     11.01821     13.24838        -0.009332     -0.023509     -0.025299
      8.97427      6.67077      4.34737        -0.094385     -0.023221      0.088474
      8.85778     15.51102     13.34475         0.051416      0.058767     -0.004608
     17.87392      6.51608     13.36115         0.022998      0.018229     -0.001714
     -0.09076     15.61993      4.38505         0.016995      0.013534      0.014230
      4.44638      8.90888      6.65093        -0.038916     -0.008924      0.005897
      4.39028      8.84173     15.64381        -0.041658      0.008273      0.013539
      4.46574     -0.06392      6.69836        -0.003383      0.023766      0.012879
      4.44052     -0.13819     15.72478         0.023153      0.020346      0.032122
     13.43937      8.87081      6.58540        -0.002006     -0.024111      0.034302
     13.39762      8.79397     15.60954        -0.012763      0.006797      0.010987
     13.41782     17.81693      6.53599         0.005114      0.027283      0.081311
     13.42254     -0.16636     15.66078        -0.071854      0.030014     -0.019841
      2.04662     17.79604     13.31499        -0.018799     -0.012755     -0.016322
      2.13329      8.90154      4.36860        -0.017555      0.001157      0.020503
     11.10222     17.82067      4.25225        -0.038255      0.005033      0.021061
     11.08765      8.80066     13.33208        -0.038840     -0.006448     -0.001870
      6.74192      4.47179     -0.05705        -0.019717      0.008037      0.015248
      6.65151      4.42254      8.99269         0.031809     -0.045531     -0.020615
      6.70447     13.43338     -0.12359        -0.011673     -0.004074      0.056393
      6.61322     13.38230      8.92076        -0.026034      0.018478     -0.008167
     15.73053      4.43445     -0.10444        -0.024590      0.000458      0.040548
     15.68006      4.36645      8.89099        -0.063464     -0.043061      0.017369
     15.68810     13.39145     -0.17368         0.004889      0.038264     -0.000829
     15.64130     13.32345      8.82727        -0.008521      0.023074      0.029952
      8.89684      6.55448     13.41434         0.008155     -0.025142     -0.009817
      8.92409     15.61659      4.28473        -0.040563      0.042046      0.068446
     17.91984      6.58158      4.34793         0.034964      0.017850      0.011878
     17.83725     15.47512     13.28774        -0.038328     -0.017158     -0.001494
      4.39014      8.90803      2.13612        -0.064091      0.022828      0.029720
      4.34785      8.85630     11.13505        -0.003068     -0.020594     -0.036952
      4.36107     17.87927      2.05518        -0.011364      0.020510      0.033865
      4.29594     17.79065     11.08219         0.011180      0.003056     -0.045991
     13.39544      8.88370      2.07594        -0.000837     -0.005517      0.008419
     13.33312      8.80569     11.09093        -0.036195     -0.009430     -0.016265
     13.34634     17.82945      2.01858        -0.050798      0.010536      0.022607
     13.31000     17.77388     11.01351        -0.045229      0.062843     -0.044459
      4.43035      2.18132     -0.03742        -0.025070      0.011175      0.042391
      4.36174      2.09645      8.96385        -0.011601      0.031146      0.048598
      4.39226     11.14651     -0.10465        -0.034520     -0.002652      0.043091
      4.33744     11.07954      8.89293        -0.036716     -0.010273      0.041578
     13.42399      2.14429     -0.08505        -0.027094     -0.008255      0.018624
     13.38266      2.07354      8.91427        -0.043591     -0.052252      0.082147
     13.38481     11.10486     -0.14897         0.006959      0.028955      0.004488
     13.33732     11.03595      8.84341        -0.014058     -0.003510      0.040522
      2.15709     -0.02706      4.44688        -0.019489      0.003586      0.011366
      2.07042      8.87943     13.39334        -0.012234     -0.010552     -0.013387
     11.11143     -0.13167     13.41227         0.006557      0.023518     -0.063505
     11.12907      8.90612      4.32878        -0.057652     -0.009394      0.012348
      6.67441      8.89967      4.37868        -0.084959      0.017207      0.056018
      6.62623      8.82475     13.39393        -0.040094      0.002200     -0.016434
      6.63339     17.85619      4.31011        -0.076023      0.005134      0.047358
      6.59012     17.77739     13.32487        -0.020291      0.027124     -0.015460
     15.66091      8.85511      4.33048        -0.011635     -0.007579      0.037635
     15.61331      8.78314     13.33909        -0.039543      0.033908     -0.037575
     15.62921     17.81253      4.26198        -0.040014      0.003293      0.023321
     15.57667     17.74500     13.27006        -0.066245      0.070712     -0.003945
     -0.01273      4.43290      2.18867        -0.023939     -0.047393     -0.002900
     -0.06678      4.36688     11.19293        -0.031468     -0.065431      0.002738
     -0.05398     13.39538      2.11925         0.012123     -0.026913     -0.005810
     -0.10131     13.32504     11.12402        -0.038799     -0.022586     -0.010857
      8.98254      4.39748      2.13103        -0.063292     -0.036038     -0.014231
      8.93950      4.32897     11.15826        -0.063605     -0.073822     -0.014236
      8.94635     13.35134      2.06350        -0.043123      0.005568      0.023152
      8.89600     13.28785     11.08235        -0.047009     -0.000968     -0.017911
      8.86704      4.33186     15.65755        -0.070422     -0.009515     -0.037907
      8.82824     13.29426     15.58981        -0.052215     -0.004083     -0.016497
     17.89481      4.36168      6.59733        -0.030601      0.008333      0.030212
     17.84754      4.29535     15.60730        -0.009942     -0.015515     -0.017174
     17.85907     13.32451      6.53537        -0.056578      0.025280      0.023840
     17.81113     13.25347     15.53715        -0.050125      0.039538      0.000438
      4.42056      6.63529      8.90638        -0.011749     -0.035003      0.013701
      4.37714      6.56239     17.90546        -0.047194     -0.023024     -0.009351
      4.38291     15.59154      8.83833         0.010724      0.004400     -0.076772
      4.34100     15.51653     17.83904        -0.032843      0.012603      0.033214
     13.43005      6.59948      8.85626        -0.027108     -0.024199      0.008050
     13.37170      6.52330     17.86034        -0.038312     -0.041323     -0.019436
     13.39414     15.54762      8.79331        -0.031337      0.033796      0.022288
     13.33195     15.48281     17.78712        -0.040570      0.012546     -0.025727
      0.16168      0.17462      0.15259        -0.020196      0.000005     -0.014699
      0.10349      0.10004      9.14097        -0.023031      0.010169      0.005982
      0.11598      9.13882      0.07689         0.018968     -0.014227     -0.027988
      0.06671      9.07601      9.08095        -0.000463     -0.012204      0.012626
      9.14837      0.13193      0.08914        -0.010279     -0.002212     -0.051315
      9.10852      0.06366      9.09761        -0.011409      0.030816      0.024123
      9.11840      9.10331      0.03617        -0.065293     -0.012291     -0.058636
      9.06986      9.04294      9.01719        -0.047924     -0.016634      0.022710
      4.42230      4.42183      4.43946        -0.032324     -0.006125      0.030681
      4.39053      4.34962     13.46227         0.003037     -0.017929     -0.033457
      4.40043     13.38160      4.37890        -0.037748     -0.001890     -0.004864
      4.34170     13.31581     13.38622        -0.009821      0.006658     -0.005239
     13.44557      4.38598      4.39431         0.017308     -0.072375      0.032659
     13.37412      4.31503     13.40398        -0.002204     -0.030292     -0.019756
     13.39032     13.33884      4.32755         0.014669      0.041580      0.021000
     13.34707     13.27195     13.33542        -0.001890      0.031848     -0.013525
      3.19162      3.19092      8.03218         0.017988     -0.052515      0.017050
      3.16065      3.13097     17.04276         0.005160     -0.038330     -0.026923
      3.17222     12.16977      7.96515        -0.015920      0.000881      0.026482
      3.12272     12.09206     16.96727        -0.007014     -0.017274     -0.020530
     12.21934      3.16209      7.97791         0.000229     -0.025742      0.049937
     12.15470      3.09235     16.98703        -0.008985     -0.044860     -0.026388
     12.17043     12.11487      7.89943        -0.033267      0.033812      0.034282
     12.12025     12.04725     16.92569        -0.094337      0.081773     -0.058077
      5.60190      5.64883      8.01777         0.002174     -0.066976      0.014317
      5.56338      5.57949     17.03619         0.021670     -0.018221     -0.039996
      5.56689     14.60772      7.95216        -0.010720     -0.024680      0.028563
      5.52708     14.53633     16.96675         0.009813     -0.009816     -0.054980
     14.60216      5.61138      7.97685         0.041359     -0.071246      0.012141
     14.55224      5.54192     16.98515         0.047007     -0.078201     -0.062188
     14.56112     14.55862      7.90950         0.030398     -0.007573     -0.013177
     14.51120     14.49644     16.91494         0.014048      0.013395     -0.062336
      5.66673      3.25387      0.92698         0.005482      0.017698      0.003682
      5.59225      3.16969      9.94508        -0.006100      0.022523      0.042546
      5.63105     12.21478      0.86326         0.012040      0.027267     -0.005788
      5.55723     12.14623      9.88580        -0.032870      0.038936      0.051462
     14.65533      3.21756      0.88276         0.002342     -0.009981     -0.010227
     14.60321      3.15147      9.88221        -0.012290     -0.016692      0.010238
     14.61377     12.17625      0.82046         0.034975      0.087317     -0.029504
     14.56290     12.10467      9.81366         0.030768      0.041490      0.026577
      3.26702      5.73571      0.79093        -0.001823      0.029605     -0.026124
      3.20603      5.67478      9.78633         0.021710      0.012478     -0.026777
      3.22829     14.69313      0.72063         0.033281      0.054486     -0.031041
      3.17914     14.63008      9.72370        -0.032254      0.035531      0.023554
     12.25862      5.70119      0.74101        -0.018831     -0.034928     -0.044809
     12.22946      5.64376      9.75686        -0.014616     -0.051315     -0.015563
     12.22352     14.65617      0.67499        -0.018289      0.056322     -0.022143
     12.18902     14.58985      9.68293         0.023083      0.045183      0.014954
      8.02821      3.31351      3.16403         0.067368     -0.028073      0.038458
      7.99848      3.21599     12.17344         0.026150     -0.003205     -0.040138
      8.00553     12.25687      3.10175         0.009453      0.024877     -0.030639
      7.95056     12.18558     12.09573        -0.000777      0.003812     -0.012904
     17.03097      3.24670      3.10951         0.044741     -0.025991     -0.007979
     16.97393      3.18404     12.11695         0.000747      0.004925     -0.052102
     16.98096     12.21800      3.03860         0.077128     -0.020350      0.039833
     16.94087     12.14166     12.04524         0.034141     -0.004396     -0.013230
      7.98452      5.58802      5.60302         0.128446     -0.181939      0.138254
      7.97076      5.49062     14.65991         0.025957     -0.032130      0.020187
      7.93704     14.53700      5.54491         0.142455     -0.154813      0.118789
      7.92905     14.44416     14.58916         0.018431      0.001826      0.022985
     17.00218      5.51844      5.59851         0.017192     -0.029410      0.034521
     16.95165      5.44699     14.60870         0.003528     -0.006108      0.001523
     16.96458     14.47592      5.53392         0.025123      0.014818      0.026401
     16.91569     14.40963     14.53887         0.039473      0.024779     -0.014256
      0.88824      5.58905      3.19488         0.047060      0.001603      0.033283
      0.82792      5.52122     12.20315         0.055874      0.004755      0.016960
      0.84493     14.54924      3.12822         0.017409      0.019256      0.033749
      0.80040     14.48182     12.12944         0.042320      0.018605      0.016247
      9.89153      5.54353      3.14728         0.024853     -0.023641      0.043384
      9.84637      5.48128     12.16168         0.042240     -0.007749      0.010551
      9.85759     14.49528      3.08491         0.032786      0.010092      0.022671
      9.79555     14.44170     12.08480         0.049749      0.031700      0.031484
      0.81796      3.25147      5.72355         0.022812     -0.021683      0.038050
      0.76581      3.17981     14.73563         0.008252      0.018575      0.050625
      0.77457     12.21389      5.66222         0.022959     -0.028643      0.018452
      0.73623     12.14644     14.66442         0.034816     -0.024816     -0.004564
      9.86518      3.20770      5.63689         0.218221     -0.185401     -0.131692
      9.77190      3.14329     14.68757         0.017223     -0.021479      0.012866
      9.82709     12.15410      5.57609         0.116570     -0.072148     -0.061819
      9.72790     12.10771     14.61826        -0.003502      0.011966      0.016576
      3.24241      7.96899      3.23352         0.012813      0.012838     -0.000144
      3.18183      7.86529     12.24754         0.004410     -0.036815     -0.009565
      3.19962     16.88691      3.17178        -0.003491     -0.005597      0.007623
      3.14608     16.85844     12.17997         0.041796     -0.012220     -0.051998
     12.23299      7.88606      3.19000        -0.026733     -0.066342      0.051897
     12.18402      7.87300     12.18666         0.015798     -0.021677     -0.029030
     12.20243     16.88289      3.11510         0.024873      0.042794      0.004758
     12.14050     16.78655     12.12543         0.027862      0.034277     -0.034872
      5.70164      8.01479      5.56532         0.026281      0.028977     -0.006870
      5.65220      7.94727     14.57977         0.033165     -0.007572     -0.009111
      5.66232     16.97228      5.49790         0.023871      0.083321     -0.001464
      5.61269     16.89649     14.50750         0.030174     -0.015279     -0.004607
     14.68405      7.97509      5.51379         0.070636     -0.026433      0.025047
     14.63568      7.90174     14.52310         0.061277     -0.062277     -0.064908
     14.65506     16.92181      5.44423         0.022852      0.047127      0.014176
     14.60280     16.86757     14.45783         0.031616      0.017880     -0.045218
      3.23547      0.86648      5.66654        -0.006093      0.028062      0.036988
      3.18347      0.83776     14.68835         0.008640      0.060756      0.026537
      3.19648      9.88087      5.60624        -0.010486      0.002077      0.012394
      3.15019      9.76941     14.61565         0.002559      0.012451      0.009646
     12.23129      0.86229      5.63777        -0.018971      0.018988      0.045696
     12.18225      0.76311     14.63401         0.006396      0.008827     -0.010678
     12.19292      9.79791      5.55771         0.031412     -0.007631      0.093028
     12.14478      9.77264     14.57242        -0.022202      0.039519     -0.022659
      5.73085      0.81954      3.26270         0.006830      0.014372      0.019473
      5.67971      0.72655     12.26963         0.027988     -0.007402     -0.001525
      5.69532      9.78084      3.19044        -0.014945      0.012138      0.010439
      5.64714      9.71467     12.20431         0.014110     -0.023808      0.018084
     14.71974      0.77121      3.21331         0.010370     -0.013547      0.022077
     14.67092      0.71225     12.22019        -0.005544     -0.025626      0.008963
     14.67759      9.75194      3.15589         0.022319      0.022408      0.021178
     14.63238      9.66875     12.14467         0.049921     -0.022745      0.045264
      7.66666      7.72810      3.50224         0.066990     -0.065824     -0.037909
      7.61705      7.63091     12.53584        -0.009478     -0.033238     -0.003861
      7.61715     16.66506      3.44191         0.034205     -0.026336     -0.043096
      7.57790     16.58733     12.46006         0.023262     -0.016944     -0.001401
     16.63872      7.65748      3.47046         0.057627     -0.058966      0.016282
     16.59719      7.59301     12.47266         0.015650     -0.038106      0.003829
     16.61384     16.62122      3.39857         0.010942     -0.000889     -0.015710
     16.55825     16.55012     12.40952        -0.009157     -0.023825     -0.022492
      1.16867      1.17900      3.40707         0.009117      0.003855      0.001323
      1.10374      1.09600     12.37985        -0.000913     -0.021374     -0.113641
      1.11356     10.13447      3.29667        -0.002796     -0.034222      0.025488
      1.07853     10.07860     12.34554         0.023232      0.001067     -0.007388
     10.14973      1.08954      3.28652        -0.074404     -0.059417      0.012074
     10.11634      1.06900     12.36722         0.036051     -0.001373     -0.007726
     10.13843     10.08519      3.26372        -0.087574      0.029929      0.034060
     10.06709     10.02804     12.25488        -0.031114     -0.015871     -0.035213
      1.11886      7.73619      5.38495         0.039564      0.020292      0.010816
      1.06557      7.67929     14.39600        -0.009119      0.012092     -0.014560
      1.08017     16.70456      5.31885         0.001046      0.036824      0.035422
      1.03643     16.62687     14.32383        -0.010511     -0.009890      0.032906
     10.12504      7.72390      5.35104        -0.137018     -0.092630      0.049554
     10.07700      7.63472     14.34720        -0.011574     -0.027057     -0.007795
     10.07792     16.65584      5.28517         0.012878      0.029214      0.008537
     10.02712     16.59949     14.27761         0.011029      0.027365     -0.023383
      7.70626      1.09252      5.33805         0.088146      0.073906      0.044819
      7.65196      1.03993     14.33210         0.005723      0.019252     -0.002803
      7.67459     10.06947      5.26792         0.002689      0.035885      0.038560
      7.61825     10.00917     14.26807        -0.004336      0.026309      0.013548
     16.68774      1.07215      5.27592        -0.011524      0.018705      0.039298
     16.64153      1.00333     14.28477        -0.055421     -0.028705      0.009215
     16.64302     10.03823      5.21364         0.077959      0.057147      0.040381
     16.59558      9.97274     14.21383         0.025529      0.033833     -0.016864
      3.56461      7.59997      7.68551         0.037022     -0.024265     -0.042015
      3.51799      7.53040     16.69318         0.016152      0.007879     -0.045456
      3.52747     16.54887      7.60981         0.017852     -0.024187     -0.005661
      3.48294     16.48577     16.62625         0.014903     -0.024815     -0.031969
     12.57075      7.56574      7.63881         0.022368     -0.061042      0.038184
     12.51351      7.49161     16.64965        -0.002984     -0.024044     -0.084382
     12.53326     16.50947      7.57458         0.057718      0.018662      0.017021
     12.47294     16.45185     16.57433         0.014107      0.019760     -0.049156
      3.34449      1.16322      1.18456        -0.016149     -0.018150     -0.020436
      3.28929      1.06723     10.18519        -0.011447     -0.002709     -0.055382
      3.31086     10.12519      1.11355         0.003214     -0.031471     -0.022892
      3.25331     10.06145     10.11447        -0.006509     -0.044881     -0.012167
     12.34698      1.11916      1.12877        -0.016949     -0.035075     -0.031828
     12.29161      1.05056     10.12823         0.002723     -0.033721     -0.022543
     12.29324     10.09055      1.06900         0.022130     -0.019314     -0.057357
     12.25136     10.01647     10.05423        -0.027889     -0.047726     -0.017736
      5.39650      1.10293      7.79173        -0.027972      0.060353      0.023747
      5.36253      1.04189     16.81095         0.006525     -0.011668     -0.046596
      5.37633     10.08350      7.73506        -0.031585      0.016291      0.022028
      5.32168     10.01431     16.73118        -0.000157      0.009320     -0.044150
     14.40467      1.07410      7.75518         0.002819      0.028068      0.031889
     14.34707      1.00973     16.74824         0.012628      0.012109     -0.054362
     14.35674     10.04730      7.66729         0.041751      0.066053      0.020295
     14.32011      9.96998     16.70020         0.013606     -0.040146     -0.092577
      5.36946      7.69848      1.06954         0.007840     -0.013943     -0.010206
      5.32769      7.63882     10.05584         0.022954     -0.014646     -0.009161
      5.33930     16.66121      0.99200         0.002642     -0.025905     -0.037064
      5.28290     16.58231     10.00086         0.009644      0.026518      0.021140
     14.36664      7.66313      1.01348         0.083752     -0.049992     -0.031481
     14.31502      7.60450     10.01433         0.054749     -0.019282     -0.005813
     14.32372     16.61780      0.95085         0.027774      0.011592     -0.001798
     14.28432     16.55758      9.94239         0.022533      0.051863      0.016311
      7.72232      3.47762      7.66540         0.104906      0.060762     -0.041409
      7.68341      3.44667     16.64675         0.040929      0.011432     -0.066810
      7.67872     12.44007      7.59925         0.046263     -0.011369     -0.005532
      7.64460     12.41012     16.57999         0.022332      0.029617     -0.052776
     16.71393      3.47748      7.59025         0.006313      0.005648     -0.025481
     16.66518      3.41120     16.59744         0.027850     -0.016870     -0.062525
     16.67349     12.44041      7.52369         0.029114      0.030218     -0.026918
     16.62893     12.37017     16.52712         0.047908      0.026701     -0.061260
      1.13411      3.44356      1.22588         0.017208     -0.013286     -0.019359
      1.07217      3.37838     10.21908         0.019291     -0.011797     -0.027760
      1.09071     12.41048      1.14980         0.029160      0.012931     -0.035669
      1.04265     12.33896     10.15576         0.026515     -0.002786     -0.014195
     10.12469      3.40857      1.16657        -0.003185     -0.039125     -0.015082
     10.07646      3.33202     10.18192         0.047659     -0.001411     -0.039059
     10.09145     12.36120      1.11029        -0.002721      0.023938     -0.052762
     10.02487     12.29665     10.09734         0.019441      0.003319     -0.021644
      7.87797      5.38629      1.14312         0.031392     -0.008104      0.012801
      7.85202      5.31792     10.14431        -0.004036     -0.030320      0.008744
      7.84124     14.34246      1.08256         0.020531      0.009337      0.009466
      7.80889     14.27332     10.06737         0.028309      0.010871      0.025703
     16.86132      5.34378      1.10205         0.013865     -0.025940     -0.015421
     16.80871      5.27290     10.09745        -0.011459     -0.008524     -0.004067
     16.81951     14.29963      1.02731         0.032088      0.061803      0.008542
     16.77103     14.23053     10.02958         0.028861      0.035589      0.040503
      1.06423      5.34293      7.70369         0.036065     -0.038154      0.009069
      1.02232      5.26883     16.71240         0.013812     -0.008375     -0.028964
      1.03066     14.29967      7.64152         0.023880      0.009147      0.007951
      0.98499     14.23195     16.64127         0.015264      0.024697     -0.039843
     10.09864      5.34742      7.68321         0.006362     -0.073200      0.021438
     10.01770      5.23473     16.66130         0.031202     -0.006061     -0.022994
     10.04819     14.29886      7.62126         0.037293      0.046698      0.032446
      9.98182     14.18852     16.59871        -0.019341      0.050141     -0.063208
      8.93536      4.39761      6.63643        -0.507036      0.346334      0.213189
      8.88781     13.35205      6.58061        -0.364673      0.348405     -0.055460
 -----------------------------------------------------------------------------------
    total drift:                                0.054407      0.036034      0.023662


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.20100043 eV

  energy  without entropy=    -2620.11132036  energy(sigma->0) =    -2620.15616040
 
 d Force = 0.9723622E-03[-0.119E-02, 0.314E-02]  d Energy = 0.4139944E-02-0.317E-02
 d Force =-0.1230078E+01[-0.127E+01,-0.119E+01]  d Ewald  =-0.9869325E+01 0.864E+01


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


    POTLOK:  cpu time    0.9139: real time    0.9617


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




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


    WAVPRE:  cpu time    0.3839: real time    0.4304
    FEWALD:  cpu time    0.0240: real time    0.0243
    GENKIN:  cpu time    0.1000: real time    0.1004
    ORTHCH:  cpu time  123.9252: real time  126.7386
    CHARGE:  cpu time   12.8870: real time   12.9019
     LOOP+:  cpu time11802.4578: real time12081.9720


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


    POTLOK:  cpu time    0.8789: real time    0.8853
    SETDIJ:  cpu time    0.0700: real time    0.0713
    TRIAL :  cpu time  420.9860: real time  432.0089
    CORREC:  cpu time   81.1977: real time   90.9669
    CHARGE:  cpu time   12.6331: real time   12.6892
    --------------------------------------------
      LOOP:  cpu time  516.1805: real time  537.0401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1221002E+01  (-0.3307047E+00)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      857.9453750 magnetization      -0.0931971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124061.39814643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.18952736
  PAW double counting   =    310353.97545064  -316746.97710824
  entropy T*S    EENTRO =        -0.08713582
  eigenvalues    EBANDS =    -40386.53410030
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2618.97992954 eV

  energy without entropy =    -2618.89279372  energy(sigma->0) =    -2618.93636163


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




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


    POTLOK:  cpu time    0.8799: real time    0.8862
    SETDIJ:  cpu time    0.0710: real time    0.0718
    TRIAL :  cpu time  425.2174: real time  430.9912
    CORREC:  cpu time   81.1897: real time   91.0281
    CHARGE:  cpu time   12.7001: real time   12.7212
    --------------------------------------------
      LOOP:  cpu time  520.0679: real time  563.9509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3365518E+00  (-0.3342794E+00)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0245254 magnetization      -0.0948153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124066.44366936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.55797075
  PAW double counting   =    310361.59168456  -316755.70593650
  entropy T*S    EENTRO =        -0.08845406
  eigenvalues    EBANDS =    -40381.08352252
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.31648139 eV

  energy without entropy =    -2619.22802732  energy(sigma->0) =    -2619.27225435


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




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


    POTLOK:  cpu time    0.9179: real time    0.9239
    SETDIJ:  cpu time    0.0700: real time    0.0714
    TRIAL :  cpu time  424.7734: real time  432.0193
    CORREC:  cpu time   85.6570: real time   91.0205
    CHARGE:  cpu time   12.6401: real time   12.6948
    --------------------------------------------
      LOOP:  cpu time  524.0753: real time  536.7843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3337959E+00  (-0.2157464E+00)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0818631 magnetization      -0.0941246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124076.18563833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.09338839
  PAW double counting   =    310372.51811061  -316768.24521422
  entropy T*S    EENTRO =        -0.08930302
  eigenvalues    EBANDS =    -40370.59659715
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.65027727 eV

  energy without entropy =    -2619.56097425  energy(sigma->0) =    -2619.60562576


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




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


    POTLOK:  cpu time    0.8789: real time    0.8848
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  420.5261: real time  432.3059
    CORREC:  cpu time   85.5380: real time   91.1081
    CHARGE:  cpu time   12.7581: real time   12.8086
    --------------------------------------------
      LOOP:  cpu time  519.7940: real time  537.3119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2113568E+00  (-0.1004435E+00)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0896023 magnetization      -0.0944291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124082.19668480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.49355801
  PAW double counting   =    310378.84214910  -316775.62964338
  entropy T*S    EENTRO =        -0.08999563
  eigenvalues    EBANDS =    -40364.13583748
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.86163409 eV

  energy without entropy =    -2619.77163846  energy(sigma->0) =    -2619.81663627


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




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


    POTLOK:  cpu time    0.8789: real time    0.8846
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  422.7507: real time  431.8511
    CORREC:  cpu time   85.4100: real time   90.9884
    CHARGE:  cpu time   12.7291: real time   12.7462
    --------------------------------------------
      LOOP:  cpu time  521.8487: real time  536.5941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9925707E-01  (-0.1260695E+00)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0601343 magnetization      -0.0948100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124082.98879852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.56935415
  PAW double counting   =    310375.02738917  -316771.85324338
  entropy T*S    EENTRO =        -0.08852986
  eigenvalues    EBANDS =    -40363.47972443
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.96089116 eV

  energy without entropy =    -2619.87236130  energy(sigma->0) =    -2619.91662623


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




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


    POTLOK:  cpu time    0.8869: real time    0.8939
    SETDIJ:  cpu time    0.0720: real time    0.0714
    TRIAL :  cpu time  421.3989: real time  431.9891
    CORREC:  cpu time   85.6060: real time   91.0337
    CHARGE:  cpu time   12.6021: real time   12.6501
    --------------------------------------------
      LOOP:  cpu time  520.5829: real time  536.6849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280855E+00  (-0.5066617E-01)
 number of electron    2881.9999733 magnetization      -0.0000012
 augmentation part      858.0435339 magnetization      -0.0956008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124077.81213846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.40809225
  PAW double counting   =    310356.17810642  -316752.15365841
  entropy T*S    EENTRO =        -0.08943881
  eigenvalues    EBANDS =    -40369.47497607
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.08897663 eV

  energy without entropy =    -2619.99953782  energy(sigma->0) =    -2620.04425723


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time    0.8879: real time    0.8942
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  420.0121: real time  432.1236
    CORREC:  cpu time   85.5090: real time   91.0270
    CHARGE:  cpu time   12.7201: real time   12.7749
    --------------------------------------------
      LOOP:  cpu time  519.2161: real time  536.9436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4540798E-01  (-0.2436283E-01)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0393976 magnetization      -0.0954561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124075.36652096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.30019141
  PAW double counting   =    310347.77345001  -316743.37690422
  entropy T*S    EENTRO =        -0.09023773
  eigenvalues    EBANDS =    -40372.22928953
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13438461 eV

  energy without entropy =    -2620.04414689  energy(sigma->0) =    -2620.08926575


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8883
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  425.7633: real time  432.1012
    CORREC:  cpu time   89.7284: real time   90.8830
    CHARGE:  cpu time   12.6971: real time   12.7498
    --------------------------------------------
      LOOP:  cpu time  529.1586: real time  536.7536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2300018E-01  (-0.2700601E-01)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0425703 magnetization      -0.0945960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124074.63803022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.25268187
  PAW double counting   =    310346.49356786  -316742.10118348
  entropy T*S    EENTRO =        -0.08977602
  eigenvalues    EBANDS =    -40372.92831059
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.15738480 eV

  energy without entropy =    -2620.06760878  energy(sigma->0) =    -2620.11249679


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8874
    SETDIJ:  cpu time    0.0720: real time    0.0713
    TRIAL :  cpu time  426.9371: real time  432.2497
    CORREC:  cpu time   85.5040: real time   90.8886
    CHARGE:  cpu time   12.6311: real time   12.6544
    --------------------------------------------
      LOOP:  cpu time  526.0340: real time  536.7943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2771660E-01  (-0.1659127E-01)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0455534 magnetization      -0.0940255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124075.63938987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.22426908
  PAW double counting   =    310350.17016005  -316746.08846939
  entropy T*S    EENTRO =        -0.08955274
  eigenvalues    EBANDS =    -40371.61602274
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18510139 eV

  energy without entropy =    -2620.09554865  energy(sigma->0) =    -2620.14032502


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8890
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  425.3533: real time  432.2607
    CORREC:  cpu time   85.5640: real time   90.9565
    CHARGE:  cpu time   12.6091: real time   12.6218
    --------------------------------------------
      LOOP:  cpu time  524.4953: real time  536.8458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1629972E-01  (-0.5742163E-02)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0457733 magnetization      -0.0936233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124076.84080056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.21655691
  PAW double counting   =    310353.39594360  -316749.54580082
  entropy T*S    EENTRO =        -0.08984185
  eigenvalues    EBANDS =    -40370.19187499
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.20140111 eV

  energy without entropy =    -2620.11155926  energy(sigma->0) =    -2620.15648018


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8881
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  424.2505: real time  432.1711
    CORREC:  cpu time   89.8543: real time   91.0027
    CHARGE:  cpu time   12.7221: real time   12.7735
    --------------------------------------------
      LOOP:  cpu time  527.8028: real time  536.9626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5129864E-02  (-0.4875670E-02)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0441061 magnetization      -0.0932335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124076.99835091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.22322019
  PAW double counting   =    310353.85806708  -316750.01566451
  entropy T*S    EENTRO =        -0.09017032
  eigenvalues    EBANDS =    -40370.03808847
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.20653097 eV

  energy without entropy =    -2620.11636065  energy(sigma->0) =    -2620.16144581


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8855
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  421.9619: real time  431.9592
    CORREC:  cpu time   89.8263: real time   91.0014
    CHARGE:  cpu time   12.7771: real time   12.7957
    --------------------------------------------
      LOOP:  cpu time  525.5291: real time  536.7623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4914486E-02  (-0.5216989E-02)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0407827 magnetization      -0.0925668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124076.84478416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.23873924
  PAW double counting   =    310352.94553424  -316748.98605839
  entropy T*S    EENTRO =        -0.08964944
  eigenvalues    EBANDS =    -40370.32883355
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.21144546 eV

  energy without entropy =    -2620.12179602  energy(sigma->0) =    -2620.16662074


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8861
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  425.0864: real time  432.0231
    CORREC:  cpu time   85.5400: real time   91.0758
    CHARGE:  cpu time   12.7671: real time   12.7814
    --------------------------------------------
      LOOP:  cpu time  524.4223: real time  537.2015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5291787E-02  (-0.3023986E-02)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0393109 magnetization      -0.0924612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124076.37823077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.26449982
  PAW double counting   =    310350.93847824  -316746.74201019
  entropy T*S    EENTRO =        -0.08977234
  eigenvalues    EBANDS =    -40371.06395239
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.21673724 eV

  energy without entropy =    -2620.12696491  energy(sigma->0) =    -2620.17185107


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8849
    SETDIJ:  cpu time    0.0720: real time    0.0712
    TRIAL :  cpu time  421.4899: real time  432.1405
    CORREC:  cpu time   89.8603: real time   91.0188
    CHARGE:  cpu time   12.7781: real time   12.8012
    --------------------------------------------
      LOOP:  cpu time  525.0892: real time  536.9617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2942138E-02  (-0.1773405E-02)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0398446 magnetization      -0.0926946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124076.33959599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.27876236
  PAW double counting   =    310350.48933219  -316746.18517921
  entropy T*S    EENTRO =        -0.08969406
  eigenvalues    EBANDS =    -40371.22735388
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.21967938 eV

  energy without entropy =    -2620.12998533  energy(sigma->0) =    -2620.17483235


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time    0.8859: real time    0.8927
    SETDIJ:  cpu time    0.0720: real time    0.0712
    TRIAL :  cpu time  425.1654: real time  435.8860
    CORREC:  cpu time   83.1454: real time   92.9419
    CHARGE:  cpu time   12.8670: real time   12.9079
    --------------------------------------------
      LOOP:  cpu time  522.1376: real time  542.8051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1796454E-02  (-0.1614257E-02)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0412563 magnetization      -0.0931465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124076.59644882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.28320362
  PAW double counting   =    310351.68070501  -316747.39744486
  entropy T*S    EENTRO =        -0.08988720
  eigenvalues    EBANDS =    -40370.95592422
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22147584 eV

  energy without entropy =    -2620.13158864  energy(sigma->0) =    -2620.17653224


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time    0.9109: real time    0.9172
    SETDIJ:  cpu time    0.0830: real time    0.0833
    TRIAL :  cpu time  422.3778: real time  434.0624
    CORREC:  cpu time   85.7440: real time   91.1390
    CHARGE:  cpu time   12.8600: real time   12.9022
    --------------------------------------------
      LOOP:  cpu time  521.9896: real time  539.1481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1649581E-02  (-0.9484982E-03)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0419157 magnetization      -0.0933876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124076.95067458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.28291459
  PAW double counting   =    310353.92712262  -316749.72898071
  entropy T*S    EENTRO =        -0.08993717
  eigenvalues    EBANDS =    -40370.51774763
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22312542 eV

  energy without entropy =    -2620.13318825  energy(sigma->0) =    -2620.17815683


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8867
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  421.1540: real time  432.2540
    CORREC:  cpu time   81.5316: real time   91.2817
    CHARGE:  cpu time   12.7431: real time   12.7598
    --------------------------------------------
      LOOP:  cpu time  516.3945: real time  537.2987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9413873E-03  (-0.7218258E-03)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0417327 magnetization      -0.0936763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124077.16603146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.27949273
  PAW double counting   =    310355.33557446  -316751.19547955
  entropy T*S    EENTRO =        -0.08977163
  eigenvalues    EBANDS =    -40370.24181331
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22406680 eV

  energy without entropy =    -2620.13429518  energy(sigma->0) =    -2620.17918099


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8881
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  418.6604: real time  432.0166
    CORREC:  cpu time   89.7913: real time   90.9586
    CHARGE:  cpu time   12.7251: real time   12.7507
    --------------------------------------------
      LOOP:  cpu time  522.1316: real time  536.7270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7231121E-03  (-0.7065779E-03)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0409166 magnetization      -0.0939224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124077.30519153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.27345883
  PAW double counting   =    310356.18697118  -316752.07950485
  entropy T*S    EENTRO =        -0.08962961
  eigenvalues    EBANDS =    -40370.06487941
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22478992 eV

  energy without entropy =    -2620.13516030  energy(sigma->0) =    -2620.17997511


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time    0.8959: real time    0.9025
    SETDIJ:  cpu time    0.0720: real time    0.0724
    TRIAL :  cpu time  421.5789: real time  432.1627
    CORREC:  cpu time   85.2780: real time   90.7398
    CHARGE:  cpu time   12.7871: real time   12.8422
    --------------------------------------------
      LOOP:  cpu time  520.6269: real time  536.7781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6993827E-03  (-0.3004760E-03)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0399257 magnetization      -0.0940512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124077.21739554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.26677790
  PAW double counting   =    310356.59466432  -316752.49563270
  entropy T*S    EENTRO =        -0.08985853
  eigenvalues    EBANDS =    -40370.13840116
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22548930 eV

  energy without entropy =    -2620.13563077  energy(sigma->0) =    -2620.18056003


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8868
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  419.9662: real time  432.2052
    CORREC:  cpu time   85.2420: real time   90.6731
    CHARGE:  cpu time   12.6071: real time   12.6616
    --------------------------------------------
      LOOP:  cpu time  518.7801: real time  536.5493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2994402E-03  (-0.1700022E-03)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0389144 magnetization      -0.0940536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124077.06281312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.26405338
  PAW double counting   =    310356.31855311  -316752.19795114
  entropy T*S    EENTRO =        -0.08976694
  eigenvalues    EBANDS =    -40370.31189993
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22578874 eV

  energy without entropy =    -2620.13602180  energy(sigma->0) =    -2620.18090527


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8874
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  425.0504: real time  431.8971
    CORREC:  cpu time   89.7544: real time   90.9584
    CHARGE:  cpu time   12.7061: real time   12.7524
    --------------------------------------------
      LOOP:  cpu time  528.4867: real time  536.6403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761807E-03  (-0.1947216E-03)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0376706 magnetization      -0.0939712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124076.87849385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.26475907
  PAW double counting   =    310355.76042546  -316751.59952105
  entropy T*S    EENTRO =        -0.08969415
  eigenvalues    EBANDS =    -40370.53749511
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22596492 eV

  energy without entropy =    -2620.13627077  energy(sigma->0) =    -2620.18111784


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8881
    SETDIJ:  cpu time    0.0710: real time    0.0711
    TRIAL :  cpu time  424.0675: real time  431.9505
    CORREC:  cpu time   81.2836: real time   91.0644
    CHARGE:  cpu time   12.6171: real time   12.6744
    --------------------------------------------
      LOOP:  cpu time  518.9331: real time  536.6951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1958453E-03  (-0.1055739E-03)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0370522 magnetization      -0.0939517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124076.61380905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.26746546
  PAW double counting   =    310354.99930277  -316750.78274602
  entropy T*S    EENTRO =        -0.08973902
  eigenvalues    EBANDS =    -40370.86080727
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22616076 eV

  energy without entropy =    -2620.13642174  energy(sigma->0) =    -2620.18129125


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8888
    SETDIJ:  cpu time    0.0700: real time    0.0710
    TRIAL :  cpu time  421.2780: real time  432.3879
    CORREC:  cpu time   85.5190: real time   90.9741
    EDDIAG:  cpu time   62.9364: real time   65.4080
    CHARGE:  cpu time   12.9620: real time   12.9858
    --------------------------------------------
      LOOP:  cpu time  583.6673: real time  602.7646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9895180E-04  (-0.7017693E-04)
 number of electron    2881.9999733 magnetization      -0.0000013
 augmentation part      858.0370884 magnetization      -0.0939505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9112.06939738
  Ewald energy   TEWEN  =   -170079.90552145
  -Hartree energ DENC   =   -124076.52603742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.26927297
  PAW double counting   =    310354.66649114  -316750.42552751
  entropy T*S    EENTRO =        -0.08977855
  eigenvalues    EBANDS =    -40370.97484736
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22625972 eV

  energy without entropy =    -2620.13648117  energy(sigma->0) =    -2620.18137044


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


  average scaling for gradient   0.6345


 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 -43.7191       2 -43.5805       3 -43.5506       4 -43.7207       5 -43.5493
       6 -43.8173       7 -43.6817       8 -43.6261       9 -45.8911      10 -45.9760
      11 -45.9080      12 -45.9526      13 -45.8448      14 -45.8574      15 -45.8589
      16 -45.8629      17 -46.1724      18 -45.9266      19 -46.1395      20 -45.9568
      21 -45.9378      22 -45.9479      23 -45.9543      24 -45.8838      25 -45.9861
      26 -45.9138      27 -45.9501      28 -45.9622      29 -46.1088      30 -45.9539
      31 -46.1454      32 -45.9256      33 -45.8378      34 -45.5900      35 -45.7707
      36 -45.6168      37 -45.5858      38 -45.5958      39 -45.6226      40 -45.5686
      41 -45.8497      42 -45.6266      43 -45.6447      44 -45.7944      45 -45.7846
      46 -45.8133      47 -45.9537      48 -45.6191      49 -45.7156      50 -45.5298
      51 -45.5116      52 -45.7198      53 -45.5273      54 -45.7251      55 -45.7586
      56 -45.5175      57 -45.5693      58 -45.5775      59 -45.5878      60 -45.5264
      61 -45.5236      62 -45.5364      63 -45.4859      64 -45.5237      65 -82.2405
      66 -82.2524      67 -82.2411      68 -82.2399      69 -82.2460      70 -82.1996
      71 -82.2492      72 -82.2294      73 -82.0170      74 -82.2705      75 -82.2383
      76 -82.2580      77 -82.2557      78 -82.2560      79 -82.2438      80 -82.2361
      81 -82.2133      82 -82.1988      83 -82.1676      84 -82.1812      85 -82.2306
      86 -82.1506      87 -82.1995      88 -82.1998      89 -82.1795      90 -82.1754
      91 -82.2001      92 -82.1532      93 -82.1363      94 -82.1240      95 -82.0470
      96 -82.1205      97 -82.2689      98 -82.1529      99 -82.2958     100 -82.1261
     101 -82.2648     102 -82.2621     103 -82.2402     104 -82.2852     105 -82.2306
     106 -82.3184     107 -82.2170     108 -82.2113     109 -82.2097     110 -82.1691
     111 -82.1870     112 -82.1991     113 -82.1645     114 -82.1949     115 -82.1864
     116 -82.1590     117 -82.1256     118 -82.1263     119 -82.1659     120 -82.0954
     121 -82.1601     122 -82.1343     123 -82.1061     124 -82.2043     125 -82.1146
     126 -82.0925     127 -82.1064     128 -82.1566     129 -76.3323     130 -76.2618
     131 -76.3146     132 -76.2644     133 -76.2482     134 -76.2395     135 -76.2540
     136 -76.2558     137 -76.3364     138 -76.3058     139 -76.2995     140 -76.3344
     141 -76.3648     142 -76.4081     143 -76.4236     144 -76.3708     145 -76.2993
     146 -76.2956     147 -76.2956     148 -76.2751     149 -76.2852     150 -76.2738
     151 -76.3206     152 -76.2729     153 -76.3184     154 -76.2769     155 -76.2953
     156 -76.2517     157 -76.2984     158 -76.2637     159 -71.2797     160 -71.2553
     161 -71.2358     162 -71.2867     163 -71.2665     164 -71.4346     165 -71.3056
     166 -71.4147     167 -71.3159     168 -71.1496     169 -71.2393     170 -71.2390
     171 -71.2298     172 -71.2434     173 -71.3223     174 -71.1582     175 -72.8922
     176 -72.9236     177 -72.8892     178 -72.9320     179 -72.9731     180 -72.9357
     181 -73.0096     182 -72.9272     183 -72.3024     184 -72.2397     185 -72.3083
     186 -72.2658     187 -72.2435     188 -72.2315     189 -72.2686     190 -72.2215
     191 -72.2844     192 -72.2961     193 -72.2969     194 -72.3040     195 -72.2767
     196 -72.2923     197 -72.2597     198 -72.3073     199 -72.2562     200 -72.2241
     201 -72.2434     202 -72.2595     203 -72.2400     204 -72.2997     205 -72.2690
     206 -72.3128     207 -72.2256     208 -72.2180     209 -72.3412     210 -72.2069
     211 -72.2081     212 -72.1779     213 -72.1783     214 -72.1920     215 -72.9662
     216 -72.2091     217 -73.0115     218 -72.2004     219 -72.2141     220 -72.1786
     221 -72.1966     222 -72.1871     223 -72.2000     224 -72.1331     225 -72.1415
     226 -72.1867     227 -72.2757     228 -72.2182     229 -72.3501     230 -72.1739
     231 -72.2623     232 -72.2385     233 -72.2512     234 -72.2382     235 -72.9449
     236 -72.2611     237 -73.0186     238 -72.2521     239 -72.9015     240 -72.1960
     241 -72.2250     242 -72.9004     243 -72.2386     244 -72.9132     245 -72.8894
     246 -72.2217     247 -72.3166     248 -72.1959     249 -72.2784     250 -72.2339
     251 -72.2385     252 -72.2276     253 -72.2417     254 -72.1953     255 -72.8453
     256 -72.2875     257 -72.3013     258 -72.7978     259 -72.3336     260 -72.8194
     261 -72.8882     262 -72.2780     263 -72.2504     264 -72.2191     265 -72.2504
     266 -72.2224     267 -72.2163     268 -72.2268     269 -72.2256     270 -72.2149
     271 -72.2996     272 -72.2305     273 -72.3335     274 -72.2166     275 -72.2023
     276 -72.1677     277 -72.1826     278 -72.1999     279 -72.8351     280 -72.2831
     281 -72.2646     282 -72.8116     283 -72.2800     284 -72.8458     285 -72.9276
     286 -72.2960     287 -72.8672     288 -72.7660     289 -72.7956     290 -72.8759
     291 -72.8876     292 -72.8794     293 -72.9397     294 -72.7959     295 -72.2501
     296 -72.2264     297 -72.3249     298 -72.2429     299 -72.2123     300 -72.2331
     301 -72.2269     302 -72.1893     303 -72.2895     304 -72.1998     305 -72.2604
     306 -72.2455     307 -72.2923     308 -72.2339     309 -72.3109     310 -72.1993
     311 -72.2830     312 -72.2606     313 -72.2698     314 -72.2671     315 -72.2639
     316 -72.3091     317 -72.2637     318 -72.3064     319 -72.9130     320 -72.8972
     321 -72.9370     322 -72.8812     323 -72.9423     324 -72.8802     325 -72.9504
     326 -72.8764     327 -72.2256     328 -72.2012     329 -72.2034     330 -72.2254
     331 -72.1925     332 -72.2172     333 -72.2043     334 -72.1991     335 -72.9666
     336 -72.2489     337 -73.0137     338 -72.2800     339 -72.2459     340 -72.2597
     341 -72.2713     342 -72.2253     343 -72.2986     344 -72.2567     345 -72.2581
     346 -72.2934     347 -72.2857     348 -72.4114     349 -72.3301     350 -72.4048
     351 -72.2105     352 -72.2794     353 -72.2395     354 -72.2923     355 -72.1908
     356 -72.1900     357 -72.1835     358 -72.2119     359 -72.2200     360 -72.2245
     361 -72.2289     362 -72.2241     363 -72.9603     364 -72.2331     365 -73.0121
     366 -72.2521     367 -78.8926     368 -78.9348
 
 
 
 E-fermi :   3.2441     XC(G=0):  -8.9975     alpha+bet : -9.3640


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8892      1.00000
      2     -54.8700      1.00000
      3     -54.0026      1.00000
      4     -53.9999      1.00000
      5     -53.9907      1.00000
      6     -53.9705      1.00000
      7     -53.9563      1.00000
      8     -53.9355      1.00000
      9     -53.9318      1.00000
     10     -53.9243      1.00000
     11     -53.9207      1.00000
     12     -53.9187      1.00000
     13     -53.9099      1.00000
     14     -53.9052      1.00000
     15     -53.9045      1.00000
     16     -53.9028      1.00000
     17     -53.9027      1.00000
     18     -53.9009      1.00000
     19     -53.8988      1.00000
     20     -53.8969      1.00000
     21     -53.8961      1.00000
     22     -53.8956      1.00000
     23     -53.8950      1.00000
     24     -53.8944      1.00000
     25     -53.8929      1.00000
     26     -53.8879      1.00000
     27     -53.8875      1.00000
     28     -53.8849      1.00000
     29     -53.8847      1.00000
     30     -53.8845      1.00000
     31     -53.8816      1.00000
     32     -53.8780      1.00000
     33     -53.8773      1.00000
     34     -53.8749      1.00000
     35     -53.8749      1.00000
     36     -53.8700      1.00000
     37     -53.8669      1.00000
     38     -53.8666      1.00000
     39     -53.8606      1.00000
     40     -53.8575      1.00000
     41     -53.8567      1.00000
     42     -53.8549      1.00000
     43     -53.8498      1.00000
     44     -53.8478      1.00000
     45     -53.8478      1.00000
     46     -53.8453      1.00000
     47     -53.8432      1.00000
     48     -53.8421      1.00000
     49     -53.8414      1.00000
     50     -53.8404      1.00000
     51     -53.8400      1.00000
     52     -53.8362      1.00000
     53     -53.8360      1.00000
     54     -53.8357      1.00000
     55     -53.8347      1.00000
     56     -53.8315      1.00000
     57     -53.8299      1.00000
     58     -53.8173      1.00000
     59     -53.8163      1.00000
     60     -53.8066      1.00000
     61     -53.8029      1.00000
     62     -53.8022      1.00000
     63     -53.7965      1.00000
     64     -53.7943      1.00000
     65     -53.7941      1.00000
     66     -53.7923      1.00000
     67     -53.7800      1.00000
     68     -53.7789      1.00000
     69     -53.7770      1.00000
     70     -53.7720      1.00000
     71     -53.7666      1.00000
     72     -53.7647      1.00000
     73     -53.7556      1.00000
     74     -53.7550      1.00000
     75     -53.7541      1.00000
     76     -53.7471      1.00000
     77     -53.7463      1.00000
     78     -53.7460      1.00000
     79     -53.7356      1.00000
     80     -53.7255      1.00000
     81     -53.7225      1.00000
     82     -53.7200      1.00000
     83     -53.7193      1.00000
     84     -53.7143      1.00000
     85     -53.7136      1.00000
     86     -53.7104      1.00000
     87     -53.7075      1.00000
     88     -53.7021      1.00000
     89     -53.6929      1.00000
     90     -53.6889      1.00000
     91     -53.6848      1.00000
     92     -53.6777      1.00000
     93     -53.6704      1.00000
     94     -53.6692      1.00000
     95     -53.6653      1.00000
     96     -53.6045      1.00000
     97     -53.4990      1.00000
     98     -53.4608      1.00000
     99     -49.6710      1.00000
    100     -49.6166      1.00000
    101     -49.5981      1.00000
    102     -49.5842      1.00000
    103     -49.5826      1.00000
    104     -49.5630      1.00000
    105     -49.5584      1.00000
    106     -49.5484      1.00000
    107     -49.5459      1.00000
    108     -49.5416      1.00000
    109     -49.5380      1.00000
    110     -49.5375      1.00000
    111     -49.5313      1.00000
    112     -49.5313      1.00000
    113     -49.5300      1.00000
    114     -49.5253      1.00000
    115     -49.5224      1.00000
    116     -49.5224      1.00000
    117     -49.5212      1.00000
    118     -49.5189      1.00000
    119     -49.5169      1.00000
    120     -49.5168      1.00000
    121     -49.5150      1.00000
    122     -49.5142      1.00000
    123     -49.5140      1.00000
    124     -49.5096      1.00000
    125     -49.5089      1.00000
    126     -49.5086      1.00000
    127     -49.5053      1.00000
    128     -49.5050      1.00000
    129     -49.5028      1.00000
    130     -49.5026      1.00000
    131     -49.5014      1.00000
    132     -49.5007      1.00000
    133     -49.4988      1.00000
    134     -49.4986      1.00000
    135     -49.4968      1.00000
    136     -49.4964      1.00000
    137     -49.4919      1.00000
    138     -49.4918      1.00000
    139     -49.4875      1.00000
    140     -49.4865      1.00000
    141     -49.4861      1.00000
    142     -49.4854      1.00000
    143     -49.4828      1.00000
    144     -49.4811      1.00000
    145     -49.4803      1.00000
    146     -49.4776      1.00000
    147     -49.4771      1.00000
    148     -49.4769      1.00000
    149     -49.4753      1.00000
    150     -49.4750      1.00000
    151     -49.4740      1.00000
    152     -49.4731      1.00000
    153     -49.4727      1.00000
    154     -49.4716      1.00000
    155     -49.4677      1.00000
    156     -49.4671      1.00000
    157     -49.4620      1.00000
    158     -49.4599      1.00000
    159     -49.4594      1.00000
    160     -49.4560      1.00000
    161     -49.4555      1.00000
    162     -49.4553      1.00000
    163     -49.4544      1.00000
    164     -49.4544      1.00000
    165     -49.4506      1.00000
    166     -49.4505      1.00000
    167     -49.4501      1.00000
    168     -49.4468      1.00000
    169     -49.4468      1.00000
    170     -49.4404      1.00000
    171     -49.4381      1.00000
    172     -49.4369      1.00000
    173     -49.4320      1.00000
    174     -49.4301      1.00000
    175     -49.4280      1.00000
    176     -49.4268      1.00000
    177     -49.4260      1.00000
    178     -49.4251      1.00000
    179     -49.4206      1.00000
    180     -49.4196      1.00000
    181     -49.4164      1.00000
    182     -49.4151      1.00000
    183     -49.4091      1.00000
    184     -49.4071      1.00000
    185     -49.4059      1.00000
    186     -49.3921      1.00000
    187     -49.3908      1.00000
    188     -49.3838      1.00000
    189     -49.3783      1.00000
    190     -49.3760      1.00000
    191     -49.3575      1.00000
    192     -49.3559      1.00000
    193     -49.3552      1.00000
    194     -49.3506      1.00000
    195     -38.7592      1.00000
    196     -38.7393      1.00000
    197     -38.6839      1.00000
    198     -38.6648      1.00000
    199     -38.6640      1.00000
    200     -38.6439      1.00000
    201     -38.6427      1.00000
    202     -38.6280      1.00000
    203     -38.6048      1.00000
    204     -38.5839      1.00000
    205     -38.5813      1.00000
    206     -38.5626      1.00000
    207     -38.5545      1.00000
    208     -38.5430      1.00000
    209     -38.5192      1.00000
    210     -38.5096      1.00000
    211     -38.4983      1.00000
    212     -38.4891      1.00000
    213     -38.4867      1.00000
    214     -38.4811      1.00000
    215     -38.4794      1.00000
    216     -38.4497      1.00000
    217     -38.4186      1.00000
    218     -38.4183      1.00000
    219     -37.3239      1.00000
    220     -37.3007      1.00000
    221     -37.2955      1.00000
    222     -37.2669      1.00000
    223     -37.1390      1.00000
    224     -37.1323      1.00000
    225     -37.1182      1.00000
    226     -37.1164      1.00000
    227     -37.1110      1.00000
    228     -37.1065      1.00000
    229     -37.1057      1.00000
    230     -37.1050      1.00000
    231     -37.1022      1.00000
    232     -37.0983      1.00000
    233     -37.0887      1.00000
    234     -37.0831      1.00000
    235     -37.0774      1.00000
    236     -37.0693      1.00000
    237     -37.0519      1.00000
    238     -37.0412      1.00000
    239     -37.0368      1.00000
    240     -37.0222      1.00000
    241     -37.0082      1.00000
    242     -37.0070      1.00000
    243     -37.0070      1.00000
    244     -37.0069      1.00000
    245     -36.9894      1.00000
    246     -36.9862      1.00000
    247     -36.9705      1.00000
    248     -36.9681      1.00000
    249     -36.9403      1.00000
    250     -36.9306      1.00000
    251     -36.8967      1.00000
    252     -36.8899      1.00000
    253     -36.8885      1.00000
    254     -36.8289      1.00000
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   1401       1.5710      1.00000
   1402       1.5752      1.00000
   1403       1.5856      1.00000
   1404       1.5895      1.00000
   1405       1.5926      1.00000
   1406       1.5994      1.00000
   1407       1.6094      1.00000
   1408       1.6151      1.00000
   1409       1.6177      1.00000
   1410       1.6237      1.00000
   1411       1.6281      1.00000
   1412       1.6318      1.00000
   1413       1.6384      1.00000
   1414       1.6437      1.00000
   1415       1.6461      1.00000
   1416       1.6525      1.00000
   1417       1.6585      1.00000
   1418       1.6638      1.00000
   1419       1.6819      1.00000
   1420       1.6880      1.00000
   1421       1.7037      1.00000
   1422       1.7085      1.00000
   1423       1.7161      1.00000
   1424       1.7261      1.00000
   1425       1.7350      1.00000
   1426       1.7486      1.00000
   1427       1.7602      1.00000
   1428       1.7687      1.00000
   1429       1.7763      1.00000
   1430       1.7942      1.00000
   1431       1.8185      1.00000
   1432       1.8247      1.00000
   1433       1.9073      1.00000
   1434       1.9226      1.00000
   1435       1.9269      1.00000
   1436       1.9422      1.00000
   1437       2.0883      1.00000
   1438       2.0955      1.00000
   1439       2.1017      1.00000
   1440       2.1397      1.00000
   1441       3.2166      0.35968
   1442       3.2319      0.21598
   1443       3.2420      0.14702
   1444       3.2495      0.12733
   1445       3.2509      0.10984
   1446       3.2770      0.02184
   1447       3.2852      0.01111
   1448       3.3006      0.00388
   1449       3.3069      0.00212
   1450       3.3197      0.00078
   1451       3.3261      0.00034
   1452       3.3322      0.00016
   1453       3.3398      0.00008
   1454       3.3461      0.00004
   1455       3.3525      0.00002
   1456       3.3623      0.00001
   1457       3.3642      0.00001
   1458       3.3653      0.00000
   1459       3.3658      0.00000
   1460       3.3712      0.00000
   1461       3.3731      0.00000
   1462       3.3755      0.00000
   1463       3.3870      0.00000
   1464       3.3905      0.00000
   1465       3.3935      0.00000
   1466       3.4119      0.00000
   1467       3.4260      0.00000
   1468       3.4363      0.00000
   1469       3.4417      0.00000
   1470       3.4486      0.00000
   1471       3.4518      0.00000
   1472       3.4562      0.00000
   1473       3.4615      0.00000
   1474       3.4657      0.00000
   1475       3.4714      0.00000
   1476       3.4750      0.00000
   1477       3.4766      0.00000
   1478       3.4913      0.00000
   1479       3.4960      0.00000
   1480       3.5005      0.00000
   1481       3.5078      0.00000
   1482       3.5158      0.00000
   1483       3.5167      0.00000
   1484       3.5262      0.00000
   1485       3.5290      0.00000
   1486       3.5871      0.00000
   1487       3.5934      0.00000
   1488       3.5991      0.00000
   1489       3.6021      0.00000
   1490       3.6076      0.00000
   1491       3.6166      0.00000
   1492       3.6207      0.00000
   1493       3.6231      0.00000
   1494       3.6309      0.00000
   1495       3.6341      0.00000
   1496       3.6495      0.00000
   1497       3.6550      0.00000
   1498       3.6608      0.00000
   1499       3.6655      0.00000
   1500       3.6787      0.00000
   1501       3.7347      0.00000
   1502       3.7560      0.00000
   1503       3.7668      0.00000
   1504       3.7678      0.00000
   1505       3.8505      0.00000
   1506       3.9027      0.00000
   1507       3.9135      0.00000
   1508       3.9323      0.00000
   1509       3.9478      0.00000
   1510       3.9502      0.00000
   1511       3.9603      0.00000
   1512       3.9756      0.00000
   1513       3.9839      0.00000
   1514       3.9871      0.00000
   1515       3.9911      0.00000
   1516       3.9987      0.00000
   1517       4.0019      0.00000
   1518       4.0039      0.00000
   1519       4.0074      0.00000
   1520       4.0137      0.00000
   1521       4.0235      0.00000
   1522       4.0342      0.00000
   1523       4.0394      0.00000
   1524       4.0570      0.00000
   1525       4.0585      0.00000
   1526       4.0776      0.00000
   1527       4.0865      0.00000
   1528       4.1248      0.00000
   1529       4.1324      0.00000
   1530       4.1377      0.00000
   1531       4.1579      0.00000
   1532       4.1619      0.00000
   1533       4.1785      0.00000
   1534       4.1825      0.00000
   1535       4.1948      0.00000
   1536       4.2002      0.00000
   1537       4.2085      0.00000
   1538       4.2136      0.00000
   1539       4.2166      0.00000
   1540       4.2234      0.00000
   1541       4.2272      0.00000
   1542       4.2298      0.00000
   1543       4.2361      0.00000
   1544       4.2453      0.00000
   1545       4.2474      0.00000
   1546       4.2513      0.00000
   1547       4.2533      0.00000
   1548       4.2651      0.00000
   1549       4.2707      0.00000
   1550       4.2735      0.00000
   1551       4.2761      0.00000
   1552       4.2863      0.00000
   1553       4.3015      0.00000
   1554       4.3401      0.00000
   1555       4.3522      0.00000
   1556       4.3606      0.00000
   1557       4.3658      0.00000
   1558       4.3927      0.00000
   1559       4.4005      0.00000
   1560       4.4150      0.00000
   1561       4.4272      0.00000
   1562       4.4328      0.00000
   1563       4.4425      0.00000
   1564       4.4439      0.00000
   1565       4.4605      0.00000
   1566       4.4754      0.00000
   1567       4.4772      0.00000
   1568       4.4981      0.00000
   1569       4.5169      0.00000
   1570       4.5248      0.00000
   1571       4.5480      0.00000
   1572       4.5591      0.00000
   1573       4.5741      0.00000
   1574       4.5882      0.00000
   1575       4.6319      0.00000
   1576       4.6450      0.00000
   1577       4.6618      0.00000
   1578       4.6907      0.00000
   1579       4.7075      0.00000
   1580       4.7808      0.00000
   1581       4.7954      0.00000
   1582       4.8109      0.00000
   1583       4.8254      0.00000
   1584       4.8610      0.00000
   1585       4.9435      0.00000
   1586       4.9796      0.00000
   1587       5.0291      0.00000
   1588       5.0450      0.00000
   1589       5.0618      0.00000
   1590       5.1051      0.00000
   1591       5.1355      0.00000
   1592       5.1412      0.00000
   1593       5.1822      0.00000
   1594       5.2373      0.00000
   1595       5.3087      0.00000
   1596       5.3124      0.00000
   1597       5.3734      0.00000
   1598       5.4181      0.00000
   1599       5.4516      0.00000
   1600       5.5032      0.00000
   1601       5.5059      0.00000
   1602       5.5352      0.00000
   1603       5.6240      0.00000
   1604       5.7018      0.00000
   1605       5.7765      0.00000
   1606       5.7930      0.00000
   1607       5.8014      0.00000
   1608       5.8089      0.00000
   1609       5.8442      0.00000
   1610       5.9043      0.00000
   1611       5.9327      0.00000
   1612       5.9508      0.00000
   1613       5.9735      0.00000
   1614       6.0041      0.00000
   1615       6.0300      0.00000
   1616       6.1291      0.00000
   1617       6.1638      0.00000
   1618       6.1980      0.00000
   1619       6.2294      0.00000
   1620       6.2570      0.00000
   1621       6.2929      0.00000
   1622       6.3067      0.00000
   1623       6.4017      0.00000
   1624       6.4223      0.00000
   1625       6.4722      0.00000
   1626       6.4944      0.00000
   1627       6.4957      0.00000
   1628       6.5038      0.00000
   1629       6.5239      0.00000
   1630       6.5307      0.00000
   1631       6.5508      0.00000
   1632       6.5602      0.00000
   1633       6.5933      0.00000
   1634       6.6106      0.00000
   1635       6.6315      0.00000
   1636       6.6445      0.00000
   1637       6.6936      0.00000
   1638       6.7121      0.00000
   1639       6.7328      0.00000
   1640       6.7529      0.00000
   1641       6.7664      0.00000
   1642       6.8033      0.00000
   1643       6.8171      0.00000
   1644       6.8303      0.00000
   1645       6.8480      0.00000
   1646       6.8686      0.00000
   1647       6.8698      0.00000
   1648       6.8888      0.00000
   1649       6.8937      0.00000
   1650       6.9057      0.00000
   1651       6.9295      0.00000
   1652       6.9423      0.00000
   1653       6.9555      0.00000
   1654       6.9649      0.00000
   1655       6.9845      0.00000
   1656       7.0012      0.00000
   1657       7.0067      0.00000
   1658       7.0159      0.00000
   1659       7.0321      0.00000
   1660       7.0450      0.00000
   1661       7.0528      0.00000
   1662       7.0647      0.00000
   1663       7.0774      0.00000
   1664       7.0777      0.00000
   1665       7.0938      0.00000
   1666       7.1119      0.00000
   1667       7.1167      0.00000
   1668       7.1315      0.00000
   1669       7.1453      0.00000
   1670       7.1555      0.00000
   1671       7.1678      0.00000
   1672       7.1889      0.00000
   1673       7.2004      0.00000
   1674       7.2237      0.00000
   1675       7.2441      0.00000
   1676       7.2513      0.00000
   1677       7.2577      0.00000
   1678       7.2736      0.00000
   1679       7.2828      0.00000
   1680       7.2931      0.00000
   1681       7.3016      0.00000
   1682       7.3141      0.00000
   1683       7.3164      0.00000
   1684       7.3242      0.00000
   1685       7.3357      0.00000
   1686       7.3651      0.00000
   1687       7.3679      0.00000
   1688       7.3764      0.00000
   1689       7.3960      0.00000
   1690       7.4140      0.00000
   1691       7.4278      0.00000
   1692       7.4354      0.00000
   1693       7.4451      0.00000
   1694       7.4618      0.00000
   1695       7.4682      0.00000
   1696       7.4888      0.00000
   1697       7.5038      0.00000
   1698       7.5147      0.00000
   1699       7.5385      0.00000
   1700       7.5619      0.00000
   1701       7.6015      0.00000
   1702       7.6134      0.00000
   1703       7.6478      0.00000
   1704       7.6574      0.00000
   1705       7.6790      0.00000
   1706       7.7133      0.00000
   1707       7.7203      0.00000
   1708       7.7344      0.00000
   1709       7.7615      0.00000
   1710       7.7706      0.00000
   1711       7.7785      0.00000
   1712       7.7936      0.00000
   1713       7.8237      0.00000
   1714       7.8399      0.00000
   1715       7.8552      0.00000
   1716       7.8656      0.00000
   1717       7.8989      0.00000
   1718       7.9035      0.00000
   1719       7.9272      0.00000
   1720       7.9394      0.00000
   1721       7.9655      0.00000
   1722       7.9768      0.00000
   1723       8.0049      0.00000
   1724       8.0244      0.00000
   1725       8.0694      0.00000
   1726       8.0835      0.00000
   1727       8.1114      0.00000
   1728       8.1449      0.00000
   1729       8.1932      0.00000
   1730       8.2896      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8892      1.00000
      2     -54.8700      1.00000
      3     -54.0026      1.00000
      4     -53.9999      1.00000
      5     -53.9907      1.00000
      6     -53.9705      1.00000
      7     -53.9563      1.00000
      8     -53.9355      1.00000
      9     -53.9318      1.00000
     10     -53.9243      1.00000
     11     -53.9207      1.00000
     12     -53.9187      1.00000
     13     -53.9099      1.00000
     14     -53.9052      1.00000
     15     -53.9045      1.00000
     16     -53.9028      1.00000
     17     -53.9027      1.00000
     18     -53.9009      1.00000
     19     -53.8988      1.00000
     20     -53.8969      1.00000
     21     -53.8961      1.00000
     22     -53.8956      1.00000
     23     -53.8950      1.00000
     24     -53.8944      1.00000
     25     -53.8929      1.00000
     26     -53.8879      1.00000
     27     -53.8875      1.00000
     28     -53.8849      1.00000
     29     -53.8847      1.00000
     30     -53.8845      1.00000
     31     -53.8816      1.00000
     32     -53.8780      1.00000
     33     -53.8773      1.00000
     34     -53.8749      1.00000
     35     -53.8749      1.00000
     36     -53.8700      1.00000
     37     -53.8669      1.00000
     38     -53.8666      1.00000
     39     -53.8606      1.00000
     40     -53.8575      1.00000
     41     -53.8567      1.00000
     42     -53.8549      1.00000
     43     -53.8498      1.00000
     44     -53.8478      1.00000
     45     -53.8478      1.00000
     46     -53.8453      1.00000
     47     -53.8432      1.00000
     48     -53.8421      1.00000
     49     -53.8414      1.00000
     50     -53.8404      1.00000
     51     -53.8400      1.00000
     52     -53.8362      1.00000
     53     -53.8360      1.00000
     54     -53.8357      1.00000
     55     -53.8347      1.00000
     56     -53.8315      1.00000
     57     -53.8299      1.00000
     58     -53.8173      1.00000
     59     -53.8163      1.00000
     60     -53.8066      1.00000
     61     -53.8029      1.00000
     62     -53.8022      1.00000
     63     -53.7965      1.00000
     64     -53.7943      1.00000
     65     -53.7941      1.00000
     66     -53.7923      1.00000
     67     -53.7800      1.00000
     68     -53.7789      1.00000
     69     -53.7770      1.00000
     70     -53.7720      1.00000
     71     -53.7666      1.00000
     72     -53.7647      1.00000
     73     -53.7556      1.00000
     74     -53.7550      1.00000
     75     -53.7541      1.00000
     76     -53.7471      1.00000
     77     -53.7463      1.00000
     78     -53.7460      1.00000
     79     -53.7356      1.00000
     80     -53.7255      1.00000
     81     -53.7225      1.00000
     82     -53.7200      1.00000
     83     -53.7193      1.00000
     84     -53.7143      1.00000
     85     -53.7135      1.00000
     86     -53.7104      1.00000
     87     -53.7075      1.00000
     88     -53.7021      1.00000
     89     -53.6929      1.00000
     90     -53.6889      1.00000
     91     -53.6848      1.00000
     92     -53.6777      1.00000
     93     -53.6704      1.00000
     94     -53.6692      1.00000
     95     -53.6653      1.00000
     96     -53.6045      1.00000
     97     -53.4990      1.00000
     98     -53.4608      1.00000
     99     -49.6710      1.00000
    100     -49.6166      1.00000
    101     -49.5981      1.00000
    102     -49.5842      1.00000
    103     -49.5826      1.00000
    104     -49.5630      1.00000
    105     -49.5584      1.00000
    106     -49.5484      1.00000
    107     -49.5459      1.00000
    108     -49.5416      1.00000
    109     -49.5380      1.00000
    110     -49.5375      1.00000
    111     -49.5313      1.00000
    112     -49.5313      1.00000
    113     -49.5300      1.00000
    114     -49.5253      1.00000
    115     -49.5224      1.00000
    116     -49.5224      1.00000
    117     -49.5212      1.00000
    118     -49.5189      1.00000
    119     -49.5169      1.00000
    120     -49.5168      1.00000
    121     -49.5150      1.00000
    122     -49.5142      1.00000
    123     -49.5140      1.00000
    124     -49.5096      1.00000
    125     -49.5089      1.00000
    126     -49.5086      1.00000
    127     -49.5053      1.00000
    128     -49.5050      1.00000
    129     -49.5028      1.00000
    130     -49.5026      1.00000
    131     -49.5014      1.00000
    132     -49.5007      1.00000
    133     -49.4988      1.00000
    134     -49.4986      1.00000
    135     -49.4968      1.00000
    136     -49.4964      1.00000
    137     -49.4919      1.00000
    138     -49.4918      1.00000
    139     -49.4875      1.00000
    140     -49.4865      1.00000
    141     -49.4861      1.00000
    142     -49.4854      1.00000
    143     -49.4828      1.00000
    144     -49.4811      1.00000
    145     -49.4803      1.00000
    146     -49.4776      1.00000
    147     -49.4771      1.00000
    148     -49.4769      1.00000
    149     -49.4753      1.00000
    150     -49.4750      1.00000
    151     -49.4740      1.00000
    152     -49.4731      1.00000
    153     -49.4727      1.00000
    154     -49.4716      1.00000
    155     -49.4677      1.00000
    156     -49.4671      1.00000
    157     -49.4620      1.00000
    158     -49.4599      1.00000
    159     -49.4594      1.00000
    160     -49.4560      1.00000
    161     -49.4555      1.00000
    162     -49.4553      1.00000
    163     -49.4544      1.00000
    164     -49.4544      1.00000
    165     -49.4506      1.00000
    166     -49.4505      1.00000
    167     -49.4501      1.00000
    168     -49.4468      1.00000
    169     -49.4468      1.00000
    170     -49.4404      1.00000
    171     -49.4381      1.00000
    172     -49.4369      1.00000
    173     -49.4320      1.00000
    174     -49.4301      1.00000
    175     -49.4280      1.00000
    176     -49.4268      1.00000
    177     -49.4260      1.00000
    178     -49.4251      1.00000
    179     -49.4206      1.00000
    180     -49.4196      1.00000
    181     -49.4164      1.00000
    182     -49.4151      1.00000
    183     -49.4091      1.00000
    184     -49.4071      1.00000
    185     -49.4059      1.00000
    186     -49.3921      1.00000
    187     -49.3908      1.00000
    188     -49.3838      1.00000
    189     -49.3783      1.00000
    190     -49.3760      1.00000
    191     -49.3575      1.00000
    192     -49.3559      1.00000
    193     -49.3552      1.00000
    194     -49.3506      1.00000
    195     -38.7592      1.00000
    196     -38.7393      1.00000
    197     -38.6839      1.00000
    198     -38.6648      1.00000
    199     -38.6640      1.00000
    200     -38.6439      1.00000
    201     -38.6427      1.00000
    202     -38.6280      1.00000
    203     -38.6048      1.00000
    204     -38.5839      1.00000
    205     -38.5813      1.00000
    206     -38.5626      1.00000
    207     -38.5545      1.00000
    208     -38.5430      1.00000
    209     -38.5192      1.00000
    210     -38.5096      1.00000
    211     -38.4983      1.00000
    212     -38.4891      1.00000
    213     -38.4867      1.00000
    214     -38.4811      1.00000
    215     -38.4794      1.00000
    216     -38.4497      1.00000
    217     -38.4186      1.00000
    218     -38.4183      1.00000
    219     -37.3239      1.00000
    220     -37.3007      1.00000
    221     -37.2955      1.00000
    222     -37.2669      1.00000
    223     -37.1390      1.00000
    224     -37.1323      1.00000
    225     -37.1182      1.00000
    226     -37.1164      1.00000
    227     -37.1110      1.00000
    228     -37.1065      1.00000
    229     -37.1057      1.00000
    230     -37.1050      1.00000
    231     -37.1022      1.00000
    232     -37.0983      1.00000
    233     -37.0887      1.00000
    234     -37.0831      1.00000
    235     -37.0774      1.00000
    236     -37.0693      1.00000
    237     -37.0519      1.00000
    238     -37.0412      1.00000
    239     -37.0368      1.00000
    240     -37.0222      1.00000
    241     -37.0082      1.00000
    242     -37.0070      1.00000
    243     -37.0070      1.00000
    244     -37.0069      1.00000
    245     -36.9894      1.00000
    246     -36.9862      1.00000
    247     -36.9705      1.00000
    248     -36.9681      1.00000
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   1396       1.5353      1.00000
   1397       1.5418      1.00000
   1398       1.5559      1.00000
   1399       1.5631      1.00000
   1400       1.5661      1.00000
   1401       1.5718      1.00000
   1402       1.5787      1.00000
   1403       1.5838      1.00000
   1404       1.5879      1.00000
   1405       1.5966      1.00000
   1406       1.5980      1.00000
   1407       1.6068      1.00000
   1408       1.6147      1.00000
   1409       1.6163      1.00000
   1410       1.6251      1.00000
   1411       1.6302      1.00000
   1412       1.6328      1.00000
   1413       1.6350      1.00000
   1414       1.6425      1.00000
   1415       1.6450      1.00000
   1416       1.6535      1.00000
   1417       1.6579      1.00000
   1418       1.6669      1.00000
   1419       1.6809      1.00000
   1420       1.6867      1.00000
   1421       1.7046      1.00000
   1422       1.7071      1.00000
   1423       1.7165      1.00000
   1424       1.7267      1.00000
   1425       1.7348      1.00000
   1426       1.7482      1.00000
   1427       1.7619      1.00000
   1428       1.7675      1.00000
   1429       1.7757      1.00000
   1430       1.7943      1.00000
   1431       1.8195      1.00000
   1432       1.8238      1.00000
   1433       1.9073      1.00000
   1434       1.9229      1.00000
   1435       1.9267      1.00000
   1436       1.9425      1.00000
   1437       2.0880      1.00000
   1438       2.0967      1.00000
   1439       2.1007      1.00000
   1440       2.1397      1.00000
   1441       3.2166      0.35965
   1442       3.2318      0.21644
   1443       3.2419      0.14683
   1444       3.2496      0.12704
   1445       3.2510      0.10981
   1446       3.2769      0.02194
   1447       3.2853      0.01104
   1448       3.3008      0.00385
   1449       3.3067      0.00217
   1450       3.3199      0.00075
   1451       3.3258      0.00035
   1452       3.3323      0.00016
   1453       3.3402      0.00008
   1454       3.3459      0.00004
   1455       3.3519      0.00003
   1456       3.3612      0.00001
   1457       3.3645      0.00000
   1458       3.3651      0.00000
   1459       3.3681      0.00000
   1460       3.3708      0.00000
   1461       3.3733      0.00000
   1462       3.3738      0.00000
   1463       3.3881      0.00000
   1464       3.3902      0.00000
   1465       3.3936      0.00000
   1466       3.4119      0.00000
   1467       3.4258      0.00000
   1468       3.4358      0.00000
   1469       3.4418      0.00000
   1470       3.4499      0.00000
   1471       3.4518      0.00000
   1472       3.4558      0.00000
   1473       3.4616      0.00000
   1474       3.4654      0.00000
   1475       3.4717      0.00000
   1476       3.4746      0.00000
   1477       3.4780      0.00000
   1478       3.4918      0.00000
   1479       3.4959      0.00000
   1480       3.5001      0.00000
   1481       3.5077      0.00000
   1482       3.5119      0.00000
   1483       3.5161      0.00000
   1484       3.5274      0.00000
   1485       3.5317      0.00000
   1486       3.5868      0.00000
   1487       3.5933      0.00000
   1488       3.5990      0.00000
   1489       3.6024      0.00000
   1490       3.6075      0.00000
   1491       3.6158      0.00000
   1492       3.6213      0.00000
   1493       3.6235      0.00000
   1494       3.6305      0.00000
   1495       3.6341      0.00000
   1496       3.6496      0.00000
   1497       3.6555      0.00000
   1498       3.6607      0.00000
   1499       3.6654      0.00000
   1500       3.6787      0.00000
   1501       3.7347      0.00000
   1502       3.7561      0.00000
   1503       3.7669      0.00000
   1504       3.7679      0.00000
   1505       3.8504      0.00000
   1506       3.9027      0.00000
   1507       3.9133      0.00000
   1508       3.9330      0.00000
   1509       3.9467      0.00000
   1510       3.9509      0.00000
   1511       3.9605      0.00000
   1512       3.9762      0.00000
   1513       3.9838      0.00000
   1514       3.9866      0.00000
   1515       3.9911      0.00000
   1516       3.9996      0.00000
   1517       4.0017      0.00000
   1518       4.0052      0.00000
   1519       4.0077      0.00000
   1520       4.0119      0.00000
   1521       4.0243      0.00000
   1522       4.0336      0.00000
   1523       4.0390      0.00000
   1524       4.0570      0.00000
   1525       4.0583      0.00000
   1526       4.0767      0.00000
   1527       4.0867      0.00000
   1528       4.1282      0.00000
   1529       4.1338      0.00000
   1530       4.1370      0.00000
   1531       4.1570      0.00000
   1532       4.1622      0.00000
   1533       4.1787      0.00000
   1534       4.1793      0.00000
   1535       4.1984      0.00000
   1536       4.1999      0.00000
   1537       4.2107      0.00000
   1538       4.2137      0.00000
   1539       4.2174      0.00000
   1540       4.2201      0.00000
   1541       4.2257      0.00000
   1542       4.2302      0.00000
   1543       4.2408      0.00000
   1544       4.2440      0.00000
   1545       4.2463      0.00000
   1546       4.2500      0.00000
   1547       4.2551      0.00000
   1548       4.2665      0.00000
   1549       4.2716      0.00000
   1550       4.2743      0.00000
   1551       4.2778      0.00000
   1552       4.2851      0.00000
   1553       4.3060      0.00000
   1554       4.3392      0.00000
   1555       4.3502      0.00000
   1556       4.3607      0.00000
   1557       4.3695      0.00000
   1558       4.3927      0.00000
   1559       4.4090      0.00000
   1560       4.4232      0.00000
   1561       4.4240      0.00000
   1562       4.4355      0.00000
   1563       4.4409      0.00000
   1564       4.4550      0.00000
   1565       4.4650      0.00000
   1566       4.4675      0.00000
   1567       4.4832      0.00000
   1568       4.5064      0.00000
   1569       4.5254      0.00000
   1570       4.5304      0.00000
   1571       4.5421      0.00000
   1572       4.5579      0.00000
   1573       4.5875      0.00000
   1574       4.6062      0.00000
   1575       4.6081      0.00000
   1576       4.6143      0.00000
   1577       4.6232      0.00000
   1578       4.7251      0.00000
   1579       4.7258      0.00000
   1580       4.7628      0.00000
   1581       4.7868      0.00000
   1582       4.7966      0.00000
   1583       4.8615      0.00000
   1584       4.9044      0.00000
   1585       4.9566      0.00000
   1586       4.9615      0.00000
   1587       5.0130      0.00000
   1588       5.0359      0.00000
   1589       5.0636      0.00000
   1590       5.1029      0.00000
   1591       5.1340      0.00000
   1592       5.1430      0.00000
   1593       5.1904      0.00000
   1594       5.2394      0.00000
   1595       5.2637      0.00000
   1596       5.3486      0.00000
   1597       5.3658      0.00000
   1598       5.4195      0.00000
   1599       5.4397      0.00000
   1600       5.4659      0.00000
   1601       5.5111      0.00000
   1602       5.5322      0.00000
   1603       5.6051      0.00000
   1604       5.7214      0.00000
   1605       5.7680      0.00000
   1606       5.7701      0.00000
   1607       5.8083      0.00000
   1608       5.8457      0.00000
   1609       5.8876      0.00000
   1610       5.8967      0.00000
   1611       5.9180      0.00000
   1612       5.9476      0.00000
   1613       6.0013      0.00000
   1614       6.0701      0.00000
   1615       6.0871      0.00000
   1616       6.1536      0.00000
   1617       6.1697      0.00000
   1618       6.1830      0.00000
   1619       6.2384      0.00000
   1620       6.2384      0.00000
   1621       6.3261      0.00000
   1622       6.3352      0.00000
   1623       6.3668      0.00000
   1624       6.4238      0.00000
   1625       6.4514      0.00000
   1626       6.4601      0.00000
   1627       6.4812      0.00000
   1628       6.4919      0.00000
   1629       6.5130      0.00000
   1630       6.5341      0.00000
   1631       6.5589      0.00000
   1632       6.5717      0.00000
   1633       6.5882      0.00000
   1634       6.5897      0.00000
   1635       6.6328      0.00000
   1636       6.6600      0.00000
   1637       6.6792      0.00000
   1638       6.6990      0.00000
   1639       6.7274      0.00000
   1640       6.7406      0.00000
   1641       6.7801      0.00000
   1642       6.8162      0.00000
   1643       6.8218      0.00000
   1644       6.8278      0.00000
   1645       6.8363      0.00000
   1646       6.8686      0.00000
   1647       6.8730      0.00000
   1648       6.8828      0.00000
   1649       6.9164      0.00000
   1650       6.9174      0.00000
   1651       6.9322      0.00000
   1652       6.9446      0.00000
   1653       6.9617      0.00000
   1654       6.9677      0.00000
   1655       6.9793      0.00000
   1656       7.0033      0.00000
   1657       7.0112      0.00000
   1658       7.0258      0.00000
   1659       7.0352      0.00000
   1660       7.0441      0.00000
   1661       7.0545      0.00000
   1662       7.0610      0.00000
   1663       7.0746      0.00000
   1664       7.0849      0.00000
   1665       7.0881      0.00000
   1666       7.0944      0.00000
   1667       7.1221      0.00000
   1668       7.1239      0.00000
   1669       7.1425      0.00000
   1670       7.1609      0.00000
   1671       7.1741      0.00000
   1672       7.1869      0.00000
   1673       7.2077      0.00000
   1674       7.2143      0.00000
   1675       7.2299      0.00000
   1676       7.2456      0.00000
   1677       7.2626      0.00000
   1678       7.2703      0.00000
   1679       7.2841      0.00000
   1680       7.2870      0.00000
   1681       7.3017      0.00000
   1682       7.3129      0.00000
   1683       7.3191      0.00000
   1684       7.3291      0.00000
   1685       7.3444      0.00000
   1686       7.3602      0.00000
   1687       7.3708      0.00000
   1688       7.3755      0.00000
   1689       7.3887      0.00000
   1690       7.4008      0.00000
   1691       7.4042      0.00000
   1692       7.4190      0.00000
   1693       7.4330      0.00000
   1694       7.4456      0.00000
   1695       7.4556      0.00000
   1696       7.4935      0.00000
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   1698       7.5245      0.00000
   1699       7.5470      0.00000
   1700       7.5598      0.00000
   1701       7.5838      0.00000
   1702       7.6175      0.00000
   1703       7.6331      0.00000
   1704       7.6511      0.00000
   1705       7.6653      0.00000
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   1707       7.7268      0.00000
   1708       7.7380      0.00000
   1709       7.7498      0.00000
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   1711       7.7930      0.00000
   1712       7.8039      0.00000
   1713       7.8109      0.00000
   1714       7.8235      0.00000
   1715       7.8423      0.00000
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   1718       7.9085      0.00000
   1719       7.9256      0.00000
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   1721       7.9668      0.00000
   1722       7.9862      0.00000
   1723       8.0056      0.00000
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   1725       8.0508      0.00000
   1726       8.0967      0.00000
   1727       8.1095      0.00000
   1728       8.1414      0.00000
   1729       8.2172      0.00000
   1730       8.2630      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8892      1.00000
      2     -54.8700      1.00000
      3     -54.0026      1.00000
      4     -53.9999      1.00000
      5     -53.9907      1.00000
      6     -53.9705      1.00000
      7     -53.9563      1.00000
      8     -53.9355      1.00000
      9     -53.9318      1.00000
     10     -53.9243      1.00000
     11     -53.9207      1.00000
     12     -53.9187      1.00000
     13     -53.9099      1.00000
     14     -53.9052      1.00000
     15     -53.9045      1.00000
     16     -53.9028      1.00000
     17     -53.9027      1.00000
     18     -53.9009      1.00000
     19     -53.8988      1.00000
     20     -53.8969      1.00000
     21     -53.8961      1.00000
     22     -53.8956      1.00000
     23     -53.8950      1.00000
     24     -53.8944      1.00000
     25     -53.8929      1.00000
     26     -53.8879      1.00000
     27     -53.8875      1.00000
     28     -53.8849      1.00000
     29     -53.8847      1.00000
     30     -53.8845      1.00000
     31     -53.8816      1.00000
     32     -53.8780      1.00000
     33     -53.8773      1.00000
     34     -53.8749      1.00000
     35     -53.8749      1.00000
     36     -53.8700      1.00000
     37     -53.8669      1.00000
     38     -53.8666      1.00000
     39     -53.8606      1.00000
     40     -53.8575      1.00000
     41     -53.8567      1.00000
     42     -53.8549      1.00000
     43     -53.8498      1.00000
     44     -53.8478      1.00000
     45     -53.8478      1.00000
     46     -53.8453      1.00000
     47     -53.8432      1.00000
     48     -53.8421      1.00000
     49     -53.8414      1.00000
     50     -53.8404      1.00000
     51     -53.8400      1.00000
     52     -53.8362      1.00000
     53     -53.8360      1.00000
     54     -53.8357      1.00000
     55     -53.8347      1.00000
     56     -53.8315      1.00000
     57     -53.8299      1.00000
     58     -53.8173      1.00000
     59     -53.8163      1.00000
     60     -53.8066      1.00000
     61     -53.8029      1.00000
     62     -53.8022      1.00000
     63     -53.7965      1.00000
     64     -53.7943      1.00000
     65     -53.7941      1.00000
     66     -53.7923      1.00000
     67     -53.7800      1.00000
     68     -53.7789      1.00000
     69     -53.7770      1.00000
     70     -53.7720      1.00000
     71     -53.7666      1.00000
     72     -53.7647      1.00000
     73     -53.7556      1.00000
     74     -53.7550      1.00000
     75     -53.7541      1.00000
     76     -53.7471      1.00000
     77     -53.7463      1.00000
     78     -53.7460      1.00000
     79     -53.7356      1.00000
     80     -53.7255      1.00000
     81     -53.7225      1.00000
     82     -53.7200      1.00000
     83     -53.7193      1.00000
     84     -53.7143      1.00000
     85     -53.7135      1.00000
     86     -53.7104      1.00000
     87     -53.7075      1.00000
     88     -53.7021      1.00000
     89     -53.6929      1.00000
     90     -53.6889      1.00000
     91     -53.6848      1.00000
     92     -53.6777      1.00000
     93     -53.6704      1.00000
     94     -53.6692      1.00000
     95     -53.6653      1.00000
     96     -53.6045      1.00000
     97     -53.4990      1.00000
     98     -53.4608      1.00000
     99     -49.6710      1.00000
    100     -49.6166      1.00000
    101     -49.5981      1.00000
    102     -49.5842      1.00000
    103     -49.5826      1.00000
    104     -49.5630      1.00000
    105     -49.5584      1.00000
    106     -49.5484      1.00000
    107     -49.5459      1.00000
    108     -49.5416      1.00000
    109     -49.5380      1.00000
    110     -49.5375      1.00000
    111     -49.5313      1.00000
    112     -49.5313      1.00000
    113     -49.5300      1.00000
    114     -49.5253      1.00000
    115     -49.5224      1.00000
    116     -49.5224      1.00000
    117     -49.5212      1.00000
    118     -49.5189      1.00000
    119     -49.5169      1.00000
    120     -49.5168      1.00000
    121     -49.5150      1.00000
    122     -49.5142      1.00000
    123     -49.5140      1.00000
    124     -49.5096      1.00000
    125     -49.5089      1.00000
    126     -49.5086      1.00000
    127     -49.5053      1.00000
    128     -49.5050      1.00000
    129     -49.5028      1.00000
    130     -49.5026      1.00000
    131     -49.5014      1.00000
    132     -49.5007      1.00000
    133     -49.4988      1.00000
    134     -49.4986      1.00000
    135     -49.4968      1.00000
    136     -49.4964      1.00000
    137     -49.4919      1.00000
    138     -49.4918      1.00000
    139     -49.4875      1.00000
    140     -49.4865      1.00000
    141     -49.4861      1.00000
    142     -49.4854      1.00000
    143     -49.4828      1.00000
    144     -49.4811      1.00000
    145     -49.4803      1.00000
    146     -49.4776      1.00000
    147     -49.4771      1.00000
    148     -49.4769      1.00000
    149     -49.4753      1.00000
    150     -49.4750      1.00000
    151     -49.4740      1.00000
    152     -49.4731      1.00000
    153     -49.4727      1.00000
    154     -49.4716      1.00000
    155     -49.4677      1.00000
    156     -49.4671      1.00000
    157     -49.4620      1.00000
    158     -49.4599      1.00000
    159     -49.4594      1.00000
    160     -49.4560      1.00000
    161     -49.4555      1.00000
    162     -49.4553      1.00000
    163     -49.4544      1.00000
    164     -49.4544      1.00000
    165     -49.4506      1.00000
    166     -49.4505      1.00000
    167     -49.4501      1.00000
    168     -49.4468      1.00000
    169     -49.4468      1.00000
    170     -49.4404      1.00000
    171     -49.4381      1.00000
    172     -49.4369      1.00000
    173     -49.4320      1.00000
    174     -49.4301      1.00000
    175     -49.4280      1.00000
    176     -49.4268      1.00000
    177     -49.4260      1.00000
    178     -49.4251      1.00000
    179     -49.4206      1.00000
    180     -49.4196      1.00000
    181     -49.4164      1.00000
    182     -49.4151      1.00000
    183     -49.4091      1.00000
    184     -49.4071      1.00000
    185     -49.4059      1.00000
    186     -49.3921      1.00000
    187     -49.3908      1.00000
    188     -49.3838      1.00000
    189     -49.3783      1.00000
    190     -49.3760      1.00000
    191     -49.3575      1.00000
    192     -49.3559      1.00000
    193     -49.3552      1.00000
    194     -49.3506      1.00000
    195     -38.7592      1.00000
    196     -38.7393      1.00000
    197     -38.6839      1.00000
    198     -38.6648      1.00000
    199     -38.6640      1.00000
    200     -38.6439      1.00000
    201     -38.6427      1.00000
    202     -38.6280      1.00000
    203     -38.6048      1.00000
    204     -38.5839      1.00000
    205     -38.5813      1.00000
    206     -38.5626      1.00000
    207     -38.5545      1.00000
    208     -38.5430      1.00000
    209     -38.5192      1.00000
    210     -38.5096      1.00000
    211     -38.4983      1.00000
    212     -38.4891      1.00000
    213     -38.4867      1.00000
    214     -38.4811      1.00000
    215     -38.4794      1.00000
    216     -38.4497      1.00000
    217     -38.4186      1.00000
    218     -38.4183      1.00000
    219     -37.3239      1.00000
    220     -37.3007      1.00000
    221     -37.2955      1.00000
    222     -37.2669      1.00000
    223     -37.1390      1.00000
    224     -37.1323      1.00000
    225     -37.1182      1.00000
    226     -37.1164      1.00000
    227     -37.1110      1.00000
    228     -37.1065      1.00000
    229     -37.1057      1.00000
    230     -37.1050      1.00000
    231     -37.1022      1.00000
    232     -37.0983      1.00000
    233     -37.0887      1.00000
    234     -37.0831      1.00000
    235     -37.0774      1.00000
    236     -37.0693      1.00000
    237     -37.0519      1.00000
    238     -37.0412      1.00000
    239     -37.0368      1.00000
    240     -37.0222      1.00000
    241     -37.0082      1.00000
    242     -37.0070      1.00000
    243     -37.0070      1.00000
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   1391       1.5064      1.00000
   1392       1.5126      1.00000
   1393       1.5159      1.00000
   1394       1.5243      1.00000
   1395       1.5313      1.00000
   1396       1.5333      1.00000
   1397       1.5413      1.00000
   1398       1.5535      1.00000
   1399       1.5594      1.00000
   1400       1.5681      1.00000
   1401       1.5754      1.00000
   1402       1.5772      1.00000
   1403       1.5826      1.00000
   1404       1.5884      1.00000
   1405       1.5948      1.00000
   1406       1.6003      1.00000
   1407       1.6061      1.00000
   1408       1.6166      1.00000
   1409       1.6191      1.00000
   1410       1.6223      1.00000
   1411       1.6268      1.00000
   1412       1.6295      1.00000
   1413       1.6350      1.00000
   1414       1.6433      1.00000
   1415       1.6481      1.00000
   1416       1.6525      1.00000
   1417       1.6597      1.00000
   1418       1.6673      1.00000
   1419       1.6804      1.00000
   1420       1.6873      1.00000
   1421       1.7029      1.00000
   1422       1.7098      1.00000
   1423       1.7161      1.00000
   1424       1.7273      1.00000
   1425       1.7364      1.00000
   1426       1.7467      1.00000
   1427       1.7602      1.00000
   1428       1.7663      1.00000
   1429       1.7795      1.00000
   1430       1.7990      1.00000
   1431       1.8177      1.00000
   1432       1.8206      1.00000
   1433       1.9070      1.00000
   1434       1.9229      1.00000
   1435       1.9266      1.00000
   1436       1.9422      1.00000
   1437       2.0884      1.00000
   1438       2.0965      1.00000
   1439       2.1006      1.00000
   1440       2.1396      1.00000
   1441       3.2166      0.35942
   1442       3.2319      0.21558
   1443       3.2422      0.14899
   1444       3.2495      0.12505
   1445       3.2508      0.11042
   1446       3.2772      0.02145
   1447       3.2852      0.01110
   1448       3.2993      0.00431
   1449       3.3076      0.00201
   1450       3.3200      0.00076
   1451       3.3261      0.00033
   1452       3.3329      0.00014
   1453       3.3397      0.00009
   1454       3.3477      0.00004
   1455       3.3512      0.00003
   1456       3.3599      0.00001
   1457       3.3654      0.00001
   1458       3.3656      0.00000
   1459       3.3665      0.00000
   1460       3.3697      0.00000
   1461       3.3747      0.00000
   1462       3.3752      0.00000
   1463       3.3869      0.00000
   1464       3.3904      0.00000
   1465       3.3935      0.00000
   1466       3.4117      0.00000
   1467       3.4260      0.00000
   1468       3.4353      0.00000
   1469       3.4425      0.00000
   1470       3.4501      0.00000
   1471       3.4511      0.00000
   1472       3.4562      0.00000
   1473       3.4616      0.00000
   1474       3.4658      0.00000
   1475       3.4713      0.00000
   1476       3.4746      0.00000
   1477       3.4770      0.00000
   1478       3.4912      0.00000
   1479       3.4967      0.00000
   1480       3.5007      0.00000
   1481       3.5081      0.00000
   1482       3.5111      0.00000
   1483       3.5165      0.00000
   1484       3.5285      0.00000
   1485       3.5302      0.00000
   1486       3.5868      0.00000
   1487       3.5933      0.00000
   1488       3.5994      0.00000
   1489       3.6023      0.00000
   1490       3.6072      0.00000
   1491       3.6165      0.00000
   1492       3.6214      0.00000
   1493       3.6234      0.00000
   1494       3.6302      0.00000
   1495       3.6339      0.00000
   1496       3.6491      0.00000
   1497       3.6561      0.00000
   1498       3.6615      0.00000
   1499       3.6646      0.00000
   1500       3.6784      0.00000
   1501       3.7347      0.00000
   1502       3.7561      0.00000
   1503       3.7665      0.00000
   1504       3.7679      0.00000
   1505       3.8503      0.00000
   1506       3.9025      0.00000
   1507       3.9131      0.00000
   1508       3.9331      0.00000
   1509       3.9475      0.00000
   1510       3.9501      0.00000
   1511       3.9597      0.00000
   1512       3.9753      0.00000
   1513       3.9840      0.00000
   1514       3.9869      0.00000
   1515       3.9919      0.00000
   1516       3.9992      0.00000
   1517       4.0007      0.00000
   1518       4.0050      0.00000
   1519       4.0087      0.00000
   1520       4.0140      0.00000
   1521       4.0224      0.00000
   1522       4.0339      0.00000
   1523       4.0399      0.00000
   1524       4.0569      0.00000
   1525       4.0581      0.00000
   1526       4.0771      0.00000
   1527       4.0863      0.00000
   1528       4.1259      0.00000
   1529       4.1346      0.00000
   1530       4.1372      0.00000
   1531       4.1579      0.00000
   1532       4.1619      0.00000
   1533       4.1773      0.00000
   1534       4.1806      0.00000
   1535       4.1978      0.00000
   1536       4.2005      0.00000
   1537       4.2102      0.00000
   1538       4.2143      0.00000
   1539       4.2158      0.00000
   1540       4.2218      0.00000
   1541       4.2296      0.00000
   1542       4.2305      0.00000
   1543       4.2371      0.00000
   1544       4.2456      0.00000
   1545       4.2490      0.00000
   1546       4.2526      0.00000
   1547       4.2578      0.00000
   1548       4.2683      0.00000
   1549       4.2688      0.00000
   1550       4.2749      0.00000
   1551       4.2794      0.00000
   1552       4.2862      0.00000
   1553       4.3061      0.00000
   1554       4.3433      0.00000
   1555       4.3505      0.00000
   1556       4.3644      0.00000
   1557       4.3709      0.00000
   1558       4.3898      0.00000
   1559       4.4028      0.00000
   1560       4.4168      0.00000
   1561       4.4222      0.00000
   1562       4.4267      0.00000
   1563       4.4425      0.00000
   1564       4.4491      0.00000
   1565       4.4613      0.00000
   1566       4.4699      0.00000
   1567       4.4793      0.00000
   1568       4.5128      0.00000
   1569       4.5129      0.00000
   1570       4.5417      0.00000
   1571       4.5670      0.00000
   1572       4.5723      0.00000
   1573       4.6020      0.00000
   1574       4.6125      0.00000
   1575       4.6272      0.00000
   1576       4.6375      0.00000
   1577       4.6568      0.00000
   1578       4.6674      0.00000
   1579       4.6960      0.00000
   1580       4.7931      0.00000
   1581       4.8061      0.00000
   1582       4.8563      0.00000
   1583       4.9039      0.00000
   1584       4.9372      0.00000
   1585       4.9780      0.00000
   1586       5.0007      0.00000
   1587       5.0448      0.00000
   1588       5.0669      0.00000
   1589       5.1084      0.00000
   1590       5.1295      0.00000
   1591       5.1439      0.00000
   1592       5.1761      0.00000
   1593       5.2174      0.00000
   1594       5.2337      0.00000
   1595       5.3164      0.00000
   1596       5.3214      0.00000
   1597       5.3835      0.00000
   1598       5.4195      0.00000
   1599       5.4764      0.00000
   1600       5.5040      0.00000
   1601       5.5096      0.00000
   1602       5.6146      0.00000
   1603       5.6391      0.00000
   1604       5.7019      0.00000
   1605       5.7596      0.00000
   1606       5.7625      0.00000
   1607       5.8109      0.00000
   1608       5.8843      0.00000
   1609       5.9223      0.00000
   1610       5.9309      0.00000
   1611       5.9973      0.00000
   1612       5.9984      0.00000
   1613       6.0581      0.00000
   1614       6.0694      0.00000
   1615       6.0933      0.00000
   1616       6.1389      0.00000
   1617       6.1941      0.00000
   1618       6.2137      0.00000
   1619       6.2344      0.00000
   1620       6.2633      0.00000
   1621       6.2932      0.00000
   1622       6.3468      0.00000
   1623       6.3951      0.00000
   1624       6.4053      0.00000
   1625       6.4638      0.00000
   1626       6.4912      0.00000
   1627       6.4913      0.00000
   1628       6.5133      0.00000
   1629       6.5259      0.00000
   1630       6.5273      0.00000
   1631       6.5647      0.00000
   1632       6.5837      0.00000
   1633       6.6131      0.00000
   1634       6.6181      0.00000
   1635       6.6436      0.00000
   1636       6.6743      0.00000
   1637       6.6901      0.00000
   1638       6.7050      0.00000
   1639       6.7270      0.00000
   1640       6.7688      0.00000
   1641       6.7874      0.00000
   1642       6.8026      0.00000
   1643       6.8197      0.00000
   1644       6.8263      0.00000
   1645       6.8466      0.00000
   1646       6.8678      0.00000
   1647       6.8893      0.00000
   1648       6.8935      0.00000
   1649       6.9044      0.00000
   1650       6.9167      0.00000
   1651       6.9322      0.00000
   1652       6.9466      0.00000
   1653       6.9590      0.00000
   1654       6.9689      0.00000
   1655       6.9808      0.00000
   1656       7.0016      0.00000
   1657       7.0080      0.00000
   1658       7.0176      0.00000
   1659       7.0290      0.00000
   1660       7.0360      0.00000
   1661       7.0497      0.00000
   1662       7.0590      0.00000
   1663       7.0773      0.00000
   1664       7.0826      0.00000
   1665       7.1020      0.00000
   1666       7.1212      0.00000
   1667       7.1261      0.00000
   1668       7.1297      0.00000
   1669       7.1412      0.00000
   1670       7.1640      0.00000
   1671       7.1657      0.00000
   1672       7.1917      0.00000
   1673       7.2024      0.00000
   1674       7.2239      0.00000
   1675       7.2253      0.00000
   1676       7.2460      0.00000
   1677       7.2596      0.00000
   1678       7.2749      0.00000
   1679       7.2902      0.00000
   1680       7.2918      0.00000
   1681       7.3038      0.00000
   1682       7.3129      0.00000
   1683       7.3186      0.00000
   1684       7.3397      0.00000
   1685       7.3476      0.00000
   1686       7.3585      0.00000
   1687       7.3616      0.00000
   1688       7.3739      0.00000
   1689       7.3803      0.00000
   1690       7.3972      0.00000
   1691       7.4073      0.00000
   1692       7.4222      0.00000
   1693       7.4375      0.00000
   1694       7.4511      0.00000
   1695       7.4611      0.00000
   1696       7.4722      0.00000
   1697       7.4972      0.00000
   1698       7.5418      0.00000
   1699       7.5549      0.00000
   1700       7.5812      0.00000
   1701       7.5839      0.00000
   1702       7.6007      0.00000
   1703       7.6276      0.00000
   1704       7.6715      0.00000
   1705       7.6955      0.00000
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   1707       7.7201      0.00000
   1708       7.7438      0.00000
   1709       7.7698      0.00000
   1710       7.7864      0.00000
   1711       7.8072      0.00000
   1712       7.8134      0.00000
   1713       7.8226      0.00000
   1714       7.8397      0.00000
   1715       7.8589      0.00000
   1716       7.8728      0.00000
   1717       7.8781      0.00000
   1718       7.8844      0.00000
   1719       7.9242      0.00000
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   1721       7.9794      0.00000
   1722       7.9878      0.00000
   1723       8.0124      0.00000
   1724       8.0376      0.00000
   1725       8.0599      0.00000
   1726       8.0727      0.00000
   1727       8.0913      0.00000
   1728       8.1641      0.00000
   1729       8.1901      0.00000
   1730       8.2321      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8892      1.00000
      2     -54.8700      1.00000
      3     -54.0026      1.00000
      4     -53.9999      1.00000
      5     -53.9907      1.00000
      6     -53.9705      1.00000
      7     -53.9563      1.00000
      8     -53.9355      1.00000
      9     -53.9318      1.00000
     10     -53.9243      1.00000
     11     -53.9207      1.00000
     12     -53.9187      1.00000
     13     -53.9099      1.00000
     14     -53.9052      1.00000
     15     -53.9045      1.00000
     16     -53.9028      1.00000
     17     -53.9027      1.00000
     18     -53.9009      1.00000
     19     -53.8988      1.00000
     20     -53.8969      1.00000
     21     -53.8961      1.00000
     22     -53.8956      1.00000
     23     -53.8950      1.00000
     24     -53.8944      1.00000
     25     -53.8929      1.00000
     26     -53.8879      1.00000
     27     -53.8875      1.00000
     28     -53.8849      1.00000
     29     -53.8847      1.00000
     30     -53.8845      1.00000
     31     -53.8816      1.00000
     32     -53.8780      1.00000
     33     -53.8773      1.00000
     34     -53.8749      1.00000
     35     -53.8749      1.00000
     36     -53.8700      1.00000
     37     -53.8669      1.00000
     38     -53.8666      1.00000
     39     -53.8606      1.00000
     40     -53.8575      1.00000
     41     -53.8567      1.00000
     42     -53.8549      1.00000
     43     -53.8498      1.00000
     44     -53.8478      1.00000
     45     -53.8478      1.00000
     46     -53.8453      1.00000
     47     -53.8432      1.00000
     48     -53.8421      1.00000
     49     -53.8414      1.00000
     50     -53.8404      1.00000
     51     -53.8400      1.00000
     52     -53.8362      1.00000
     53     -53.8360      1.00000
     54     -53.8357      1.00000
     55     -53.8347      1.00000
     56     -53.8315      1.00000
     57     -53.8299      1.00000
     58     -53.8173      1.00000
     59     -53.8163      1.00000
     60     -53.8066      1.00000
     61     -53.8029      1.00000
     62     -53.8022      1.00000
     63     -53.7965      1.00000
     64     -53.7943      1.00000
     65     -53.7941      1.00000
     66     -53.7923      1.00000
     67     -53.7800      1.00000
     68     -53.7789      1.00000
     69     -53.7770      1.00000
     70     -53.7720      1.00000
     71     -53.7666      1.00000
     72     -53.7647      1.00000
     73     -53.7556      1.00000
     74     -53.7550      1.00000
     75     -53.7541      1.00000
     76     -53.7471      1.00000
     77     -53.7463      1.00000
     78     -53.7460      1.00000
     79     -53.7356      1.00000
     80     -53.7255      1.00000
     81     -53.7225      1.00000
     82     -53.7200      1.00000
     83     -53.7193      1.00000
     84     -53.7143      1.00000
     85     -53.7135      1.00000
     86     -53.7104      1.00000
     87     -53.7075      1.00000
     88     -53.7021      1.00000
     89     -53.6929      1.00000
     90     -53.6889      1.00000
     91     -53.6848      1.00000
     92     -53.6777      1.00000
     93     -53.6704      1.00000
     94     -53.6692      1.00000
     95     -53.6653      1.00000
     96     -53.6045      1.00000
     97     -53.4990      1.00000
     98     -53.4608      1.00000
     99     -49.6710      1.00000
    100     -49.6166      1.00000
    101     -49.5981      1.00000
    102     -49.5842      1.00000
    103     -49.5826      1.00000
    104     -49.5630      1.00000
    105     -49.5584      1.00000
    106     -49.5484      1.00000
    107     -49.5459      1.00000
    108     -49.5416      1.00000
    109     -49.5380      1.00000
    110     -49.5375      1.00000
    111     -49.5313      1.00000
    112     -49.5313      1.00000
    113     -49.5300      1.00000
    114     -49.5253      1.00000
    115     -49.5224      1.00000
    116     -49.5224      1.00000
    117     -49.5212      1.00000
    118     -49.5189      1.00000
    119     -49.5169      1.00000
    120     -49.5168      1.00000
    121     -49.5150      1.00000
    122     -49.5142      1.00000
    123     -49.5140      1.00000
    124     -49.5096      1.00000
    125     -49.5089      1.00000
    126     -49.5086      1.00000
    127     -49.5053      1.00000
    128     -49.5050      1.00000
    129     -49.5028      1.00000
    130     -49.5026      1.00000
    131     -49.5014      1.00000
    132     -49.5007      1.00000
    133     -49.4988      1.00000
    134     -49.4986      1.00000
    135     -49.4968      1.00000
    136     -49.4964      1.00000
    137     -49.4919      1.00000
    138     -49.4918      1.00000
    139     -49.4875      1.00000
    140     -49.4865      1.00000
    141     -49.4861      1.00000
    142     -49.4854      1.00000
    143     -49.4828      1.00000
    144     -49.4811      1.00000
    145     -49.4803      1.00000
    146     -49.4776      1.00000
    147     -49.4771      1.00000
    148     -49.4769      1.00000
    149     -49.4753      1.00000
    150     -49.4750      1.00000
    151     -49.4740      1.00000
    152     -49.4731      1.00000
    153     -49.4727      1.00000
    154     -49.4716      1.00000
    155     -49.4677      1.00000
    156     -49.4671      1.00000
    157     -49.4620      1.00000
    158     -49.4599      1.00000
    159     -49.4594      1.00000
    160     -49.4560      1.00000
    161     -49.4555      1.00000
    162     -49.4553      1.00000
    163     -49.4544      1.00000
    164     -49.4544      1.00000
    165     -49.4506      1.00000
    166     -49.4505      1.00000
    167     -49.4501      1.00000
    168     -49.4468      1.00000
    169     -49.4468      1.00000
    170     -49.4404      1.00000
    171     -49.4381      1.00000
    172     -49.4369      1.00000
    173     -49.4320      1.00000
    174     -49.4301      1.00000
    175     -49.4280      1.00000
    176     -49.4268      1.00000
    177     -49.4260      1.00000
    178     -49.4251      1.00000
    179     -49.4206      1.00000
    180     -49.4196      1.00000
    181     -49.4164      1.00000
    182     -49.4151      1.00000
    183     -49.4091      1.00000
    184     -49.4071      1.00000
    185     -49.4059      1.00000
    186     -49.3921      1.00000
    187     -49.3908      1.00000
    188     -49.3838      1.00000
    189     -49.3783      1.00000
    190     -49.3760      1.00000
    191     -49.3575      1.00000
    192     -49.3559      1.00000
    193     -49.3552      1.00000
    194     -49.3506      1.00000
    195     -38.7592      1.00000
    196     -38.7393      1.00000
    197     -38.6839      1.00000
    198     -38.6648      1.00000
    199     -38.6640      1.00000
    200     -38.6439      1.00000
    201     -38.6427      1.00000
    202     -38.6280      1.00000
    203     -38.6048      1.00000
    204     -38.5839      1.00000
    205     -38.5813      1.00000
    206     -38.5626      1.00000
    207     -38.5545      1.00000
    208     -38.5430      1.00000
    209     -38.5192      1.00000
    210     -38.5096      1.00000
    211     -38.4983      1.00000
    212     -38.4891      1.00000
    213     -38.4867      1.00000
    214     -38.4811      1.00000
    215     -38.4794      1.00000
    216     -38.4497      1.00000
    217     -38.4186      1.00000
    218     -38.4183      1.00000
    219     -37.3239      1.00000
    220     -37.3007      1.00000
    221     -37.2955      1.00000
    222     -37.2669      1.00000
    223     -37.1390      1.00000
    224     -37.1323      1.00000
    225     -37.1182      1.00000
    226     -37.1164      1.00000
    227     -37.1110      1.00000
    228     -37.1065      1.00000
    229     -37.1057      1.00000
    230     -37.1050      1.00000
    231     -37.1022      1.00000
    232     -37.0983      1.00000
    233     -37.0887      1.00000
    234     -37.0831      1.00000
    235     -37.0774      1.00000
    236     -37.0693      1.00000
    237     -37.0519      1.00000
    238     -37.0412      1.00000
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   1386       1.4792      1.00000
   1387       1.4825      1.00000
   1388       1.4913      1.00000
   1389       1.4935      1.00000
   1390       1.4975      1.00000
   1391       1.5039      1.00000
   1392       1.5093      1.00000
   1393       1.5182      1.00000
   1394       1.5253      1.00000
   1395       1.5328      1.00000
   1396       1.5360      1.00000
   1397       1.5460      1.00000
   1398       1.5514      1.00000
   1399       1.5585      1.00000
   1400       1.5672      1.00000
   1401       1.5697      1.00000
   1402       1.5772      1.00000
   1403       1.5825      1.00000
   1404       1.5901      1.00000
   1405       1.5984      1.00000
   1406       1.5999      1.00000
   1407       1.6073      1.00000
   1408       1.6130      1.00000
   1409       1.6191      1.00000
   1410       1.6219      1.00000
   1411       1.6268      1.00000
   1412       1.6292      1.00000
   1413       1.6362      1.00000
   1414       1.6447      1.00000
   1415       1.6471      1.00000
   1416       1.6538      1.00000
   1417       1.6580      1.00000
   1418       1.6661      1.00000
   1419       1.6815      1.00000
   1420       1.6882      1.00000
   1421       1.7039      1.00000
   1422       1.7071      1.00000
   1423       1.7169      1.00000
   1424       1.7272      1.00000
   1425       1.7373      1.00000
   1426       1.7461      1.00000
   1427       1.7595      1.00000
   1428       1.7666      1.00000
   1429       1.7801      1.00000
   1430       1.7995      1.00000
   1431       1.8170      1.00000
   1432       1.8207      1.00000
   1433       1.9071      1.00000
   1434       1.9224      1.00000
   1435       1.9271      1.00000
   1436       1.9423      1.00000
   1437       2.0880      1.00000
   1438       2.0959      1.00000
   1439       2.1015      1.00000
   1440       2.1397      1.00000
   1441       3.2166      0.35934
   1442       3.2320      0.21509
   1443       3.2422      0.14907
   1444       3.2497      0.12603
   1445       3.2504      0.11012
   1446       3.2775      0.02113
   1447       3.2849      0.01131
   1448       3.2994      0.00428
   1449       3.3078      0.00199
   1450       3.3199      0.00077
   1451       3.3258      0.00034
   1452       3.3324      0.00016
   1453       3.3400      0.00008
   1454       3.3482      0.00003
   1455       3.3518      0.00002
   1456       3.3587      0.00001
   1457       3.3645      0.00000
   1458       3.3664      0.00000
   1459       3.3672      0.00000
   1460       3.3698      0.00000
   1461       3.3741      0.00000
   1462       3.3758      0.00000
   1463       3.3870      0.00000
   1464       3.3897      0.00000
   1465       3.3934      0.00000
   1466       3.4119      0.00000
   1467       3.4259      0.00000
   1468       3.4361      0.00000
   1469       3.4423      0.00000
   1470       3.4503      0.00000
   1471       3.4505      0.00000
   1472       3.4566      0.00000
   1473       3.4613      0.00000
   1474       3.4646      0.00000
   1475       3.4722      0.00000
   1476       3.4744      0.00000
   1477       3.4773      0.00000
   1478       3.4919      0.00000
   1479       3.4958      0.00000
   1480       3.5001      0.00000
   1481       3.5072      0.00000
   1482       3.5157      0.00000
   1483       3.5167      0.00000
   1484       3.5268      0.00000
   1485       3.5284      0.00000
   1486       3.5871      0.00000
   1487       3.5932      0.00000
   1488       3.5992      0.00000
   1489       3.6023      0.00000
   1490       3.6071      0.00000
   1491       3.6162      0.00000
   1492       3.6212      0.00000
   1493       3.6232      0.00000
   1494       3.6309      0.00000
   1495       3.6340      0.00000
   1496       3.6490      0.00000
   1497       3.6556      0.00000
   1498       3.6618      0.00000
   1499       3.6649      0.00000
   1500       3.6785      0.00000
   1501       3.7345      0.00000
   1502       3.7560      0.00000
   1503       3.7668      0.00000
   1504       3.7680      0.00000
   1505       3.8505      0.00000
   1506       3.9028      0.00000
   1507       3.9131      0.00000
   1508       3.9328      0.00000
   1509       3.9462      0.00000
   1510       3.9505      0.00000
   1511       3.9599      0.00000
   1512       3.9753      0.00000
   1513       3.9840      0.00000
   1514       3.9862      0.00000
   1515       3.9909      0.00000
   1516       4.0009      0.00000
   1517       4.0019      0.00000
   1518       4.0048      0.00000
   1519       4.0075      0.00000
   1520       4.0107      0.00000
   1521       4.0232      0.00000
   1522       4.0339      0.00000
   1523       4.0396      0.00000
   1524       4.0574      0.00000
   1525       4.0581      0.00000
   1526       4.0767      0.00000
   1527       4.0860      0.00000
   1528       4.1266      0.00000
   1529       4.1334      0.00000
   1530       4.1363      0.00000
   1531       4.1578      0.00000
   1532       4.1624      0.00000
   1533       4.1782      0.00000
   1534       4.1820      0.00000
   1535       4.1947      0.00000
   1536       4.1996      0.00000
   1537       4.2115      0.00000
   1538       4.2136      0.00000
   1539       4.2143      0.00000
   1540       4.2219      0.00000
   1541       4.2244      0.00000
   1542       4.2326      0.00000
   1543       4.2402      0.00000
   1544       4.2429      0.00000
   1545       4.2466      0.00000
   1546       4.2501      0.00000
   1547       4.2556      0.00000
   1548       4.2662      0.00000
   1549       4.2709      0.00000
   1550       4.2744      0.00000
   1551       4.2784      0.00000
   1552       4.2882      0.00000
   1553       4.3027      0.00000
   1554       4.3410      0.00000
   1555       4.3518      0.00000
   1556       4.3620      0.00000
   1557       4.3697      0.00000
   1558       4.3971      0.00000
   1559       4.4022      0.00000
   1560       4.4130      0.00000
   1561       4.4146      0.00000
   1562       4.4298      0.00000
   1563       4.4405      0.00000
   1564       4.4436      0.00000
   1565       4.4699      0.00000
   1566       4.4705      0.00000
   1567       4.4888      0.00000
   1568       4.4961      0.00000
   1569       4.5231      0.00000
   1570       4.5399      0.00000
   1571       4.5495      0.00000
   1572       4.5536      0.00000
   1573       4.5892      0.00000
   1574       4.6017      0.00000
   1575       4.6089      0.00000
   1576       4.6394      0.00000
   1577       4.6473      0.00000
   1578       4.6838      0.00000
   1579       4.6942      0.00000
   1580       4.7624      0.00000
   1581       4.7731      0.00000
   1582       4.7974      0.00000
   1583       4.8527      0.00000
   1584       4.9124      0.00000
   1585       4.9463      0.00000
   1586       4.9540      0.00000
   1587       5.0167      0.00000
   1588       5.0527      0.00000
   1589       5.0545      0.00000
   1590       5.0818      0.00000
   1591       5.1586      0.00000
   1592       5.1869      0.00000
   1593       5.1869      0.00000
   1594       5.2639      0.00000
   1595       5.2660      0.00000
   1596       5.3127      0.00000
   1597       5.3259      0.00000
   1598       5.3985      0.00000
   1599       5.4316      0.00000
   1600       5.4432      0.00000
   1601       5.5137      0.00000
   1602       5.5480      0.00000
   1603       5.5614      0.00000
   1604       5.6763      0.00000
   1605       5.7285      0.00000
   1606       5.7432      0.00000
   1607       5.7698      0.00000
   1608       5.7986      0.00000
   1609       5.8775      0.00000
   1610       5.8993      0.00000
   1611       5.9590      0.00000
   1612       5.9920      0.00000
   1613       6.0367      0.00000
   1614       6.0692      0.00000
   1615       6.1147      0.00000
   1616       6.1258      0.00000
   1617       6.1916      0.00000
   1618       6.2000      0.00000
   1619       6.2313      0.00000
   1620       6.2373      0.00000
   1621       6.2942      0.00000
   1622       6.3179      0.00000
   1623       6.4140      0.00000
   1624       6.4445      0.00000
   1625       6.4557      0.00000
   1626       6.4728      0.00000
   1627       6.4941      0.00000
   1628       6.5134      0.00000
   1629       6.5306      0.00000
   1630       6.5537      0.00000
   1631       6.5594      0.00000
   1632       6.5829      0.00000
   1633       6.5862      0.00000
   1634       6.6086      0.00000
   1635       6.6346      0.00000
   1636       6.6468      0.00000
   1637       6.6641      0.00000
   1638       6.7013      0.00000
   1639       6.7129      0.00000
   1640       6.7540      0.00000
   1641       6.7715      0.00000
   1642       6.7806      0.00000
   1643       6.7957      0.00000
   1644       6.8232      0.00000
   1645       6.8379      0.00000
   1646       6.8444      0.00000
   1647       6.8587      0.00000
   1648       6.8697      0.00000
   1649       6.9140      0.00000
   1650       6.9200      0.00000
   1651       6.9385      0.00000
   1652       6.9464      0.00000
   1653       6.9595      0.00000
   1654       6.9606      0.00000
   1655       6.9863      0.00000
   1656       7.0002      0.00000
   1657       7.0041      0.00000
   1658       7.0197      0.00000
   1659       7.0292      0.00000
   1660       7.0461      0.00000
   1661       7.0513      0.00000
   1662       7.0625      0.00000
   1663       7.0695      0.00000
   1664       7.0806      0.00000
   1665       7.0881      0.00000
   1666       7.1012      0.00000
   1667       7.1196      0.00000
   1668       7.1256      0.00000
   1669       7.1500      0.00000
   1670       7.1548      0.00000
   1671       7.1750      0.00000
   1672       7.1881      0.00000
   1673       7.2016      0.00000
   1674       7.2158      0.00000
   1675       7.2333      0.00000
   1676       7.2434      0.00000
   1677       7.2549      0.00000
   1678       7.2727      0.00000
   1679       7.2862      0.00000
   1680       7.2921      0.00000
   1681       7.2951      0.00000
   1682       7.3099      0.00000
   1683       7.3199      0.00000
   1684       7.3275      0.00000
   1685       7.3448      0.00000
   1686       7.3508      0.00000
   1687       7.3649      0.00000
   1688       7.3716      0.00000
   1689       7.3748      0.00000
   1690       7.3953      0.00000
   1691       7.4132      0.00000
   1692       7.4211      0.00000
   1693       7.4464      0.00000
   1694       7.4588      0.00000
   1695       7.4747      0.00000
   1696       7.4924      0.00000
   1697       7.5162      0.00000
   1698       7.5293      0.00000
   1699       7.5478      0.00000
   1700       7.5664      0.00000
   1701       7.5723      0.00000
   1702       7.6115      0.00000
   1703       7.6341      0.00000
   1704       7.6652      0.00000
   1705       7.6763      0.00000
   1706       7.6860      0.00000
   1707       7.7093      0.00000
   1708       7.7196      0.00000
   1709       7.7399      0.00000
   1710       7.7703      0.00000
   1711       7.7871      0.00000
   1712       7.8022      0.00000
   1713       7.8077      0.00000
   1714       7.8198      0.00000
   1715       7.8523      0.00000
   1716       7.8653      0.00000
   1717       7.8911      0.00000
   1718       7.9106      0.00000
   1719       7.9217      0.00000
   1720       7.9250      0.00000
   1721       7.9532      0.00000
   1722       7.9771      0.00000
   1723       7.9951      0.00000
   1724       8.0324      0.00000
   1725       8.0570      0.00000
   1726       8.0614      0.00000
   1727       8.1189      0.00000
   1728       8.1498      0.00000
   1729       8.1719      0.00000
   1730       8.2610      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8915      1.00000
      2     -54.8227      1.00000
      3     -54.0233      1.00000
      4     -54.0152      1.00000
      5     -54.0039      1.00000
      6     -53.9953      1.00000
      7     -53.9933      1.00000
      8     -53.9915      1.00000
      9     -53.9915      1.00000
     10     -53.9896      1.00000
     11     -53.9781      1.00000
     12     -53.9727      1.00000
     13     -53.9694      1.00000
     14     -53.9662      1.00000
     15     -53.9464      1.00000
     16     -53.9373      1.00000
     17     -53.9367      1.00000
     18     -53.9271      1.00000
     19     -53.9236      1.00000
     20     -53.9116      1.00000
     21     -53.9077      1.00000
     22     -53.9072      1.00000
     23     -53.9039      1.00000
     24     -53.9036      1.00000
     25     -53.9022      1.00000
     26     -53.9011      1.00000
     27     -53.8977      1.00000
     28     -53.8903      1.00000
     29     -53.8838      1.00000
     30     -53.8800      1.00000
     31     -53.8776      1.00000
     32     -53.8709      1.00000
     33     -53.8630      1.00000
     34     -53.8624      1.00000
     35     -53.8620      1.00000
     36     -53.8558      1.00000
     37     -53.8509      1.00000
     38     -53.8488      1.00000
     39     -53.8421      1.00000
     40     -53.8414      1.00000
     41     -53.8389      1.00000
     42     -53.8373      1.00000
     43     -53.8355      1.00000
     44     -53.8340      1.00000
     45     -53.8293      1.00000
     46     -53.8265      1.00000
     47     -53.8258      1.00000
     48     -53.8196      1.00000
     49     -53.8184      1.00000
     50     -53.8184      1.00000
     51     -53.8181      1.00000
     52     -53.8129      1.00000
     53     -53.8116      1.00000
     54     -53.8064      1.00000
     55     -53.8022      1.00000
     56     -53.7972      1.00000
     57     -53.7931      1.00000
     58     -53.7930      1.00000
     59     -53.7887      1.00000
     60     -53.7860      1.00000
     61     -53.7817      1.00000
     62     -53.7719      1.00000
     63     -53.7668      1.00000
     64     -53.7631      1.00000
     65     -53.7541      1.00000
     66     -53.7488      1.00000
     67     -53.7446      1.00000
     68     -53.7426      1.00000
     69     -53.7274      1.00000
     70     -53.7205      1.00000
     71     -53.7165      1.00000
     72     -53.7121      1.00000
     73     -53.7074      1.00000
     74     -53.7030      1.00000
     75     -53.7020      1.00000
     76     -53.6948      1.00000
     77     -53.6947      1.00000
     78     -53.6924      1.00000
     79     -53.6830      1.00000
     80     -53.6799      1.00000
     81     -53.6792      1.00000
     82     -53.6720      1.00000
     83     -53.6709      1.00000
     84     -53.6701      1.00000
     85     -53.6618      1.00000
     86     -53.6591      1.00000
     87     -53.6565      1.00000
     88     -53.6559      1.00000
     89     -53.6544      1.00000
     90     -53.6503      1.00000
     91     -53.6439      1.00000
     92     -53.6433      1.00000
     93     -53.6384      1.00000
     94     -53.6351      1.00000
     95     -53.6297      1.00000
     96     -53.6295      1.00000
     97     -53.6231      1.00000
     98     -53.6131      1.00000
     99     -49.6089      1.00000
    100     -49.5978      1.00000
    101     -49.5778      1.00000
    102     -49.5768      1.00000
    103     -49.5757      1.00000
    104     -49.5755      1.00000
    105     -49.5732      1.00000
    106     -49.5721      1.00000
    107     -49.5714      1.00000
    108     -49.5684      1.00000
    109     -49.5645      1.00000
    110     -49.5639      1.00000
    111     -49.5616      1.00000
    112     -49.5605      1.00000
    113     -49.5520      1.00000
    114     -49.5518      1.00000
    115     -49.5461      1.00000
    116     -49.5439      1.00000
    117     -49.5416      1.00000
    118     -49.5306      1.00000
    119     -49.5284      1.00000
    120     -49.5273      1.00000
    121     -49.5248      1.00000
    122     -49.5242      1.00000
    123     -49.5225      1.00000
    124     -49.5202      1.00000
    125     -49.5191      1.00000
    126     -49.5188      1.00000
    127     -49.5178      1.00000
    128     -49.5156      1.00000
    129     -49.5148      1.00000
    130     -49.5145      1.00000
    131     -49.5143      1.00000
    132     -49.5138      1.00000
    133     -49.5138      1.00000
    134     -49.5134      1.00000
    135     -49.5133      1.00000
    136     -49.5115      1.00000
    137     -49.5102      1.00000
    138     -49.5095      1.00000
    139     -49.5081      1.00000
    140     -49.5080      1.00000
    141     -49.5078      1.00000
    142     -49.5045      1.00000
    143     -49.5021      1.00000
    144     -49.5017      1.00000
    145     -49.5011      1.00000
    146     -49.5000      1.00000
    147     -49.4997      1.00000
    148     -49.4961      1.00000
    149     -49.4940      1.00000
    150     -49.4930      1.00000
    151     -49.4924      1.00000
    152     -49.4921      1.00000
    153     -49.4917      1.00000
    154     -49.4917      1.00000
    155     -49.4907      1.00000
    156     -49.4897      1.00000
    157     -49.4867      1.00000
    158     -49.4855      1.00000
    159     -49.4851      1.00000
    160     -49.4843      1.00000
    161     -49.4818      1.00000
    162     -49.4813      1.00000
    163     -49.4807      1.00000
    164     -49.4798      1.00000
    165     -49.4787      1.00000
    166     -49.4763      1.00000
    167     -49.4725      1.00000
    168     -49.4688      1.00000
    169     -49.4670      1.00000
    170     -49.4667      1.00000
    171     -49.4604      1.00000
    172     -49.4594      1.00000
    173     -49.4585      1.00000
    174     -49.4556      1.00000
    175     -49.4508      1.00000
    176     -49.4499      1.00000
    177     -49.4499      1.00000
    178     -49.4488      1.00000
    179     -49.4486      1.00000
    180     -49.4461      1.00000
    181     -49.4438      1.00000
    182     -49.4408      1.00000
    183     -49.4352      1.00000
    184     -49.4340      1.00000
    185     -49.4310      1.00000
    186     -49.4266      1.00000
    187     -49.4214      1.00000
    188     -49.4211      1.00000
    189     -49.4188      1.00000
    190     -49.4076      1.00000
    191     -49.3605      1.00000
    192     -49.3532      1.00000
    193     -49.3387      1.00000
    194     -49.2302      1.00000
    195     -38.7620      1.00000
    196     -38.7427      1.00000
    197     -38.6861      1.00000
    198     -38.6676      1.00000
    199     -38.6668      1.00000
    200     -38.6470      1.00000
    201     -38.6458      1.00000
    202     -38.6313      1.00000
    203     -38.6080      1.00000
    204     -38.5860      1.00000
    205     -38.5833      1.00000
    206     -38.5597      1.00000
    207     -38.5545      1.00000
    208     -38.5453      1.00000
    209     -38.5166      1.00000
    210     -38.5090      1.00000
    211     -38.4969      1.00000
    212     -38.4864      1.00000
    213     -38.4848      1.00000
    214     -38.4808      1.00000
    215     -38.4787      1.00000
    216     -38.4482      1.00000
    217     -38.4172      1.00000
    218     -38.4172      1.00000
    219     -37.3230      1.00000
    220     -37.2952      1.00000
    221     -37.2945      1.00000
    222     -37.2592      1.00000
    223     -37.1306      1.00000
    224     -37.1301      1.00000
    225     -37.1289      1.00000
    226     -37.1106      1.00000
    227     -37.1082      1.00000
    228     -37.1074      1.00000
    229     -37.1044      1.00000
    230     -37.1000      1.00000
    231     -37.0997      1.00000
    232     -37.0971      1.00000
    233     -37.0902      1.00000
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   1382       1.4587      1.00000
   1383       1.4717      1.00000
   1384       1.4739      1.00000
   1385       1.4916      1.00000
   1386       1.5005      1.00000
   1387       1.5049      1.00000
   1388       1.5160      1.00000
   1389       1.5239      1.00000
   1390       1.5289      1.00000
   1391       1.5409      1.00000
   1392       1.5457      1.00000
   1393       1.5532      1.00000
   1394       1.5604      1.00000
   1395       1.5661      1.00000
   1396       1.5690      1.00000
   1397       1.5759      1.00000
   1398       1.5998      1.00000
   1399       1.6074      1.00000
   1400       1.6195      1.00000
   1401       1.6479      1.00000
   1402       1.6641      1.00000
   1403       1.6732      1.00000
   1404       1.6750      1.00000
   1405       1.6806      1.00000
   1406       1.6900      1.00000
   1407       1.7056      1.00000
   1408       1.7075      1.00000
   1409       1.7210      1.00000
   1410       1.7259      1.00000
   1411       1.7308      1.00000
   1412       1.7387      1.00000
   1413       1.7475      1.00000
   1414       1.7587      1.00000
   1415       1.7634      1.00000
   1416       1.7745      1.00000
   1417       1.7781      1.00000
   1418       1.7840      1.00000
   1419       1.7970      1.00000
   1420       1.8002      1.00000
   1421       1.8637      1.00000
   1422       1.8688      1.00000
   1423       1.8717      1.00000
   1424       1.8811      1.00000
   1425       1.8863      1.00000
   1426       1.9061      1.00000
   1427       1.9152      1.00000
   1428       1.9220      1.00000
   1429       1.9916      1.00000
   1430       2.0006      1.00000
   1431       2.0071      1.00000
   1432       2.0093      1.00000
   1433       2.0700      1.00000
   1434       2.0755      1.00000
   1435       2.0893      1.00000
   1436       2.0908      1.00000
   1437       2.1737      1.00000
   1438       2.1763      1.00000
   1439       2.1768      1.00000
   1440       2.1935      1.00000
   1441       3.2415      0.55349
   1442       3.2616      0.24893
   1443       3.3005      0.05815
   1444       3.3032      0.04713
   1445       3.3062      0.04071
   1446       3.3116      0.02607
   1447       3.3135      0.01851
   1448       3.3344      0.00484
   1449       3.3567      0.00078
   1450       3.3621      0.00040
   1451       3.3651      0.00034
   1452       3.3695      0.00025
   1453       3.3768      0.00007
   1454       3.3883      0.00002
   1455       3.3948      0.00001
   1456       3.3984      0.00000
   1457       3.4081      0.00000
   1458       3.4111      0.00000
   1459       3.4254      0.00000
   1460       3.4355      0.00000
   1461       3.4366      0.00000
   1462       3.4411      0.00000
   1463       3.4423      0.00000
   1464       3.4512      0.00000
   1465       3.4530      0.00000
   1466       3.4556      0.00000
   1467       3.4624      0.00000
   1468       3.4650      0.00000
   1469       3.4675      0.00000
   1470       3.4757      0.00000
   1471       3.4787      0.00000
   1472       3.4833      0.00000
   1473       3.4963      0.00000
   1474       3.5128      0.00000
   1475       3.5179      0.00000
   1476       3.5396      0.00000
   1477       3.5432      0.00000
   1478       3.5489      0.00000
   1479       3.5548      0.00000
   1480       3.5632      0.00000
   1481       3.5641      0.00000
   1482       3.5678      0.00000
   1483       3.5710      0.00000
   1484       3.5739      0.00000
   1485       3.5763      0.00000
   1486       3.5813      0.00000
   1487       3.5832      0.00000
   1488       3.5879      0.00000
   1489       3.5922      0.00000
   1490       3.5963      0.00000
   1491       3.6136      0.00000
   1492       3.6179      0.00000
   1493       3.6197      0.00000
   1494       3.6227      0.00000
   1495       3.6309      0.00000
   1496       3.6572      0.00000
   1497       3.6601      0.00000
   1498       3.6656      0.00000
   1499       3.6668      0.00000
   1500       3.6858      0.00000
   1501       3.6890      0.00000
   1502       3.6907      0.00000
   1503       3.6932      0.00000
   1504       3.7052      0.00000
   1505       3.7962      0.00000
   1506       3.8499      0.00000
   1507       3.9008      0.00000
   1508       3.9127      0.00000
   1509       3.9586      0.00000
   1510       3.9685      0.00000
   1511       3.9786      0.00000
   1512       4.0133      0.00000
   1513       4.0343      0.00000
   1514       4.0410      0.00000
   1515       4.0528      0.00000
   1516       4.0618      0.00000
   1517       4.0663      0.00000
   1518       4.0714      0.00000
   1519       4.0788      0.00000
   1520       4.0860      0.00000
   1521       4.0936      0.00000
   1522       4.0984      0.00000
   1523       4.1068      0.00000
   1524       4.1116      0.00000
   1525       4.1177      0.00000
   1526       4.1194      0.00000
   1527       4.1306      0.00000
   1528       4.1331      0.00000
   1529       4.1350      0.00000
   1530       4.1505      0.00000
   1531       4.1593      0.00000
   1532       4.1612      0.00000
   1533       4.1648      0.00000
   1534       4.1710      0.00000
   1535       4.1817      0.00000
   1536       4.1928      0.00000
   1537       4.1953      0.00000
   1538       4.2078      0.00000
   1539       4.2187      0.00000
   1540       4.2278      0.00000
   1541       4.2294      0.00000
   1542       4.2326      0.00000
   1543       4.2349      0.00000
   1544       4.2378      0.00000
   1545       4.2411      0.00000
   1546       4.2446      0.00000
   1547       4.2475      0.00000
   1548       4.2511      0.00000
   1549       4.2535      0.00000
   1550       4.2553      0.00000
   1551       4.2608      0.00000
   1552       4.2665      0.00000
   1553       4.2714      0.00000
   1554       4.2767      0.00000
   1555       4.2804      0.00000
   1556       4.2832      0.00000
   1557       4.2887      0.00000
   1558       4.2917      0.00000
   1559       4.2976      0.00000
   1560       4.3004      0.00000
   1561       4.3058      0.00000
   1562       4.3104      0.00000
   1563       4.3128      0.00000
   1564       4.3183      0.00000
   1565       4.3218      0.00000
   1566       4.3307      0.00000
   1567       4.3318      0.00000
   1568       4.3374      0.00000
   1569       4.3444      0.00000
   1570       4.3460      0.00000
   1571       4.3554      0.00000
   1572       4.3641      0.00000
   1573       4.3651      0.00000
   1574       4.3734      0.00000
   1575       4.3834      0.00000
   1576       4.3980      0.00000
   1577       4.4016      0.00000
   1578       4.4170      0.00000
   1579       4.4273      0.00000
   1580       4.4452      0.00000
   1581       4.4769      0.00000
   1582       4.4775      0.00000
   1583       4.4804      0.00000
   1584       4.4893      0.00000
   1585       4.5198      0.00000
   1586       4.5322      0.00000
   1587       4.5678      0.00000
   1588       4.6510      0.00000
   1589       4.6980      0.00000
   1590       4.6986      0.00000
   1591       4.8053      0.00000
   1592       4.8481      0.00000
   1593       4.8861      0.00000
   1594       5.0115      0.00000
   1595       5.0462      0.00000
   1596       5.0885      0.00000
   1597       5.1118      0.00000
   1598       5.1348      0.00000
   1599       5.1719      0.00000
   1600       5.2063      0.00000
   1601       5.3454      0.00000
   1602       5.4297      0.00000
   1603       5.4732      0.00000
   1604       5.4818      0.00000
   1605       5.4999      0.00000
   1606       5.5310      0.00000
   1607       5.6480      0.00000
   1608       5.7471      0.00000
   1609       5.7829      0.00000
   1610       5.7988      0.00000
   1611       5.8333      0.00000
   1612       5.8676      0.00000
   1613       5.9059      0.00000
   1614       5.9262      0.00000
   1615       5.9451      0.00000
   1616       5.9678      0.00000
   1617       5.9877      0.00000
   1618       6.0366      0.00000
   1619       6.1147      0.00000
   1620       6.1983      0.00000
   1621       6.2003      0.00000
   1622       6.2237      0.00000
   1623       6.3175      0.00000
   1624       6.4321      0.00000
   1625       6.4467      0.00000
   1626       6.4583      0.00000
   1627       6.4988      0.00000
   1628       6.5042      0.00000
   1629       6.5245      0.00000
   1630       6.5391      0.00000
   1631       6.5573      0.00000
   1632       6.5796      0.00000
   1633       6.5886      0.00000
   1634       6.6005      0.00000
   1635       6.6393      0.00000
   1636       6.6692      0.00000
   1637       6.7095      0.00000
   1638       6.7227      0.00000
   1639       6.7380      0.00000
   1640       6.7512      0.00000
   1641       6.7690      0.00000
   1642       6.7803      0.00000
   1643       6.8115      0.00000
   1644       6.8258      0.00000
   1645       6.8594      0.00000
   1646       6.8711      0.00000
   1647       6.8811      0.00000
   1648       6.8862      0.00000
   1649       6.9022      0.00000
   1650       6.9130      0.00000
   1651       6.9232      0.00000
   1652       6.9395      0.00000
   1653       6.9476      0.00000
   1654       6.9562      0.00000
   1655       6.9786      0.00000
   1656       6.9895      0.00000
   1657       7.0197      0.00000
   1658       7.0215      0.00000
   1659       7.0307      0.00000
   1660       7.0383      0.00000
   1661       7.0543      0.00000
   1662       7.0633      0.00000
   1663       7.0654      0.00000
   1664       7.0879      0.00000
   1665       7.0925      0.00000
   1666       7.1004      0.00000
   1667       7.1152      0.00000
   1668       7.1242      0.00000
   1669       7.1356      0.00000
   1670       7.1521      0.00000
   1671       7.1825      0.00000
   1672       7.1954      0.00000
   1673       7.2071      0.00000
   1674       7.2229      0.00000
   1675       7.2434      0.00000
   1676       7.2562      0.00000
   1677       7.2685      0.00000
   1678       7.2825      0.00000
   1679       7.2892      0.00000
   1680       7.2946      0.00000
   1681       7.3046      0.00000
   1682       7.3184      0.00000
   1683       7.3247      0.00000
   1684       7.3359      0.00000
   1685       7.3444      0.00000
   1686       7.3606      0.00000
   1687       7.3637      0.00000
   1688       7.3706      0.00000
   1689       7.3861      0.00000
   1690       7.3981      0.00000
   1691       7.4116      0.00000
   1692       7.4194      0.00000
   1693       7.4387      0.00000
   1694       7.4530      0.00000
   1695       7.4717      0.00000
   1696       7.4903      0.00000
   1697       7.4954      0.00000
   1698       7.5069      0.00000
   1699       7.5399      0.00000
   1700       7.5499      0.00000
   1701       7.5788      0.00000
   1702       7.6001      0.00000
   1703       7.6361      0.00000
   1704       7.6434      0.00000
   1705       7.6894      0.00000
   1706       7.7069      0.00000
   1707       7.7230      0.00000
   1708       7.7578      0.00000
   1709       7.7713      0.00000
   1710       7.7867      0.00000
   1711       7.8020      0.00000
   1712       7.8164      0.00000
   1713       7.8181      0.00000
   1714       7.8570      0.00000
   1715       7.8666      0.00000
   1716       7.8899      0.00000
   1717       7.9002      0.00000
   1718       7.9130      0.00000
   1719       7.9408      0.00000
   1720       7.9593      0.00000
   1721       7.9793      0.00000
   1722       7.9997      0.00000
   1723       8.0090      0.00000
   1724       8.0249      0.00000
   1725       8.0514      0.00000
   1726       8.0927      0.00000
   1727       8.1070      0.00000
   1728       8.1409      0.00000
   1729       8.1740      0.00000
   1730       8.2178      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8915      1.00000
      2     -54.8227      1.00000
      3     -54.0233      1.00000
      4     -54.0152      1.00000
      5     -54.0039      1.00000
      6     -53.9953      1.00000
      7     -53.9933      1.00000
      8     -53.9915      1.00000
      9     -53.9915      1.00000
     10     -53.9896      1.00000
     11     -53.9781      1.00000
     12     -53.9727      1.00000
     13     -53.9694      1.00000
     14     -53.9662      1.00000
     15     -53.9464      1.00000
     16     -53.9373      1.00000
     17     -53.9366      1.00000
     18     -53.9271      1.00000
     19     -53.9236      1.00000
     20     -53.9116      1.00000
     21     -53.9077      1.00000
     22     -53.9072      1.00000
     23     -53.9039      1.00000
     24     -53.9036      1.00000
     25     -53.9022      1.00000
     26     -53.9011      1.00000
     27     -53.8977      1.00000
     28     -53.8903      1.00000
     29     -53.8838      1.00000
     30     -53.8800      1.00000
     31     -53.8776      1.00000
     32     -53.8709      1.00000
     33     -53.8630      1.00000
     34     -53.8624      1.00000
     35     -53.8620      1.00000
     36     -53.8558      1.00000
     37     -53.8509      1.00000
     38     -53.8488      1.00000
     39     -53.8421      1.00000
     40     -53.8414      1.00000
     41     -53.8389      1.00000
     42     -53.8373      1.00000
     43     -53.8355      1.00000
     44     -53.8340      1.00000
     45     -53.8293      1.00000
     46     -53.8265      1.00000
     47     -53.8258      1.00000
     48     -53.8196      1.00000
     49     -53.8184      1.00000
     50     -53.8184      1.00000
     51     -53.8181      1.00000
     52     -53.8129      1.00000
     53     -53.8116      1.00000
     54     -53.8064      1.00000
     55     -53.8022      1.00000
     56     -53.7972      1.00000
     57     -53.7931      1.00000
     58     -53.7930      1.00000
     59     -53.7887      1.00000
     60     -53.7860      1.00000
     61     -53.7817      1.00000
     62     -53.7719      1.00000
     63     -53.7668      1.00000
     64     -53.7631      1.00000
     65     -53.7541      1.00000
     66     -53.7488      1.00000
     67     -53.7446      1.00000
     68     -53.7426      1.00000
     69     -53.7274      1.00000
     70     -53.7205      1.00000
     71     -53.7165      1.00000
     72     -53.7121      1.00000
     73     -53.7074      1.00000
     74     -53.7030      1.00000
     75     -53.7020      1.00000
     76     -53.6948      1.00000
     77     -53.6947      1.00000
     78     -53.6924      1.00000
     79     -53.6830      1.00000
     80     -53.6799      1.00000
     81     -53.6792      1.00000
     82     -53.6720      1.00000
     83     -53.6708      1.00000
     84     -53.6701      1.00000
     85     -53.6618      1.00000
     86     -53.6591      1.00000
     87     -53.6565      1.00000
     88     -53.6559      1.00000
     89     -53.6544      1.00000
     90     -53.6503      1.00000
     91     -53.6439      1.00000
     92     -53.6433      1.00000
     93     -53.6384      1.00000
     94     -53.6351      1.00000
     95     -53.6297      1.00000
     96     -53.6295      1.00000
     97     -53.6231      1.00000
     98     -53.6131      1.00000
     99     -49.6089      1.00000
    100     -49.5978      1.00000
    101     -49.5778      1.00000
    102     -49.5768      1.00000
    103     -49.5757      1.00000
    104     -49.5755      1.00000
    105     -49.5732      1.00000
    106     -49.5721      1.00000
    107     -49.5714      1.00000
    108     -49.5684      1.00000
    109     -49.5645      1.00000
    110     -49.5639      1.00000
    111     -49.5616      1.00000
    112     -49.5605      1.00000
    113     -49.5520      1.00000
    114     -49.5518      1.00000
    115     -49.5461      1.00000
    116     -49.5439      1.00000
    117     -49.5416      1.00000
    118     -49.5306      1.00000
    119     -49.5284      1.00000
    120     -49.5273      1.00000
    121     -49.5248      1.00000
    122     -49.5242      1.00000
    123     -49.5225      1.00000
    124     -49.5201      1.00000
    125     -49.5191      1.00000
    126     -49.5188      1.00000
    127     -49.5178      1.00000
    128     -49.5156      1.00000
    129     -49.5148      1.00000
    130     -49.5145      1.00000
    131     -49.5143      1.00000
    132     -49.5138      1.00000
    133     -49.5138      1.00000
    134     -49.5134      1.00000
    135     -49.5133      1.00000
    136     -49.5115      1.00000
    137     -49.5102      1.00000
    138     -49.5095      1.00000
    139     -49.5081      1.00000
    140     -49.5080      1.00000
    141     -49.5078      1.00000
    142     -49.5045      1.00000
    143     -49.5021      1.00000
    144     -49.5017      1.00000
    145     -49.5011      1.00000
    146     -49.5000      1.00000
    147     -49.4997      1.00000
    148     -49.4961      1.00000
    149     -49.4940      1.00000
    150     -49.4930      1.00000
    151     -49.4924      1.00000
    152     -49.4921      1.00000
    153     -49.4917      1.00000
    154     -49.4917      1.00000
    155     -49.4907      1.00000
    156     -49.4897      1.00000
    157     -49.4867      1.00000
    158     -49.4855      1.00000
    159     -49.4851      1.00000
    160     -49.4843      1.00000
    161     -49.4818      1.00000
    162     -49.4813      1.00000
    163     -49.4807      1.00000
    164     -49.4798      1.00000
    165     -49.4787      1.00000
    166     -49.4763      1.00000
    167     -49.4725      1.00000
    168     -49.4688      1.00000
    169     -49.4670      1.00000
    170     -49.4667      1.00000
    171     -49.4604      1.00000
    172     -49.4594      1.00000
    173     -49.4585      1.00000
    174     -49.4556      1.00000
    175     -49.4508      1.00000
    176     -49.4499      1.00000
    177     -49.4499      1.00000
    178     -49.4488      1.00000
    179     -49.4486      1.00000
    180     -49.4461      1.00000
    181     -49.4438      1.00000
    182     -49.4408      1.00000
    183     -49.4352      1.00000
    184     -49.4340      1.00000
    185     -49.4310      1.00000
    186     -49.4266      1.00000
    187     -49.4214      1.00000
    188     -49.4211      1.00000
    189     -49.4188      1.00000
    190     -49.4076      1.00000
    191     -49.3605      1.00000
    192     -49.3532      1.00000
    193     -49.3387      1.00000
    194     -49.2302      1.00000
    195     -38.7620      1.00000
    196     -38.7427      1.00000
    197     -38.6861      1.00000
    198     -38.6676      1.00000
    199     -38.6668      1.00000
    200     -38.6470      1.00000
    201     -38.6458      1.00000
    202     -38.6313      1.00000
    203     -38.6080      1.00000
    204     -38.5860      1.00000
    205     -38.5833      1.00000
    206     -38.5597      1.00000
    207     -38.5545      1.00000
    208     -38.5453      1.00000
    209     -38.5166      1.00000
    210     -38.5090      1.00000
    211     -38.4969      1.00000
    212     -38.4864      1.00000
    213     -38.4848      1.00000
    214     -38.4808      1.00000
    215     -38.4787      1.00000
    216     -38.4482      1.00000
    217     -38.4172      1.00000
    218     -38.4172      1.00000
    219     -37.3230      1.00000
    220     -37.2952      1.00000
    221     -37.2945      1.00000
    222     -37.2592      1.00000
    223     -37.1306      1.00000
    224     -37.1301      1.00000
    225     -37.1289      1.00000
    226     -37.1106      1.00000
    227     -37.1082      1.00000
    228     -37.1074      1.00000
    229     -37.1044      1.00000
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   1378       1.4077      1.00000
   1379       1.4313      1.00000
   1380       1.4388      1.00000
   1381       1.4537      1.00000
   1382       1.4603      1.00000
   1383       1.4658      1.00000
   1384       1.4721      1.00000
   1385       1.4929      1.00000
   1386       1.4976      1.00000
   1387       1.5060      1.00000
   1388       1.5173      1.00000
   1389       1.5244      1.00000
   1390       1.5311      1.00000
   1391       1.5380      1.00000
   1392       1.5475      1.00000
   1393       1.5498      1.00000
   1394       1.5606      1.00000
   1395       1.5650      1.00000
   1396       1.5699      1.00000
   1397       1.5764      1.00000
   1398       1.6055      1.00000
   1399       1.6082      1.00000
   1400       1.6172      1.00000
   1401       1.6482      1.00000
   1402       1.6641      1.00000
   1403       1.6720      1.00000
   1404       1.6738      1.00000
   1405       1.6783      1.00000
   1406       1.6905      1.00000
   1407       1.7037      1.00000
   1408       1.7093      1.00000
   1409       1.7219      1.00000
   1410       1.7273      1.00000
   1411       1.7317      1.00000
   1412       1.7394      1.00000
   1413       1.7495      1.00000
   1414       1.7554      1.00000
   1415       1.7639      1.00000
   1416       1.7727      1.00000
   1417       1.7789      1.00000
   1418       1.7838      1.00000
   1419       1.7976      1.00000
   1420       1.8002      1.00000
   1421       1.8631      1.00000
   1422       1.8671      1.00000
   1423       1.8735      1.00000
   1424       1.8803      1.00000
   1425       1.8879      1.00000
   1426       1.9060      1.00000
   1427       1.9157      1.00000
   1428       1.9215      1.00000
   1429       1.9891      1.00000
   1430       1.9961      1.00000
   1431       2.0097      1.00000
   1432       2.0132      1.00000
   1433       2.0698      1.00000
   1434       2.0753      1.00000
   1435       2.0894      1.00000
   1436       2.0911      1.00000
   1437       2.1735      1.00000
   1438       2.1764      1.00000
   1439       2.1768      1.00000
   1440       2.1936      1.00000
   1441       3.2415      0.55328
   1442       3.2616      0.24872
   1443       3.2992      0.06206
   1444       3.3038      0.04586
   1445       3.3067      0.03927
   1446       3.3118      0.02590
   1447       3.3136      0.01826
   1448       3.3343      0.00483
   1449       3.3576      0.00065
   1450       3.3619      0.00044
   1451       3.3639      0.00035
   1452       3.3698      0.00027
   1453       3.3771      0.00007
   1454       3.3883      0.00002
   1455       3.3949      0.00001
   1456       3.3981      0.00000
   1457       3.4082      0.00000
   1458       3.4112      0.00000
   1459       3.4254      0.00000
   1460       3.4348      0.00000
   1461       3.4363      0.00000
   1462       3.4409      0.00000
   1463       3.4434      0.00000
   1464       3.4506      0.00000
   1465       3.4544      0.00000
   1466       3.4547      0.00000
   1467       3.4624      0.00000
   1468       3.4648      0.00000
   1469       3.4686      0.00000
   1470       3.4776      0.00000
   1471       3.4787      0.00000
   1472       3.4835      0.00000
   1473       3.4913      0.00000
   1474       3.5130      0.00000
   1475       3.5212      0.00000
   1476       3.5408      0.00000
   1477       3.5421      0.00000
   1478       3.5475      0.00000
   1479       3.5549      0.00000
   1480       3.5624      0.00000
   1481       3.5669      0.00000
   1482       3.5670      0.00000
   1483       3.5713      0.00000
   1484       3.5724      0.00000
   1485       3.5768      0.00000
   1486       3.5801      0.00000
   1487       3.5843      0.00000
   1488       3.5883      0.00000
   1489       3.5921      0.00000
   1490       3.5965      0.00000
   1491       3.6136      0.00000
   1492       3.6187      0.00000
   1493       3.6195      0.00000
   1494       3.6219      0.00000
   1495       3.6313      0.00000
   1496       3.6573      0.00000
   1497       3.6603      0.00000
   1498       3.6656      0.00000
   1499       3.6668      0.00000
   1500       3.6853      0.00000
   1501       3.6894      0.00000
   1502       3.6910      0.00000
   1503       3.6933      0.00000
   1504       3.7053      0.00000
   1505       3.7964      0.00000
   1506       3.8497      0.00000
   1507       3.9014      0.00000
   1508       3.9116      0.00000
   1509       3.9584      0.00000
   1510       3.9684      0.00000
   1511       3.9785      0.00000
   1512       4.0133      0.00000
   1513       4.0338      0.00000
   1514       4.0412      0.00000
   1515       4.0516      0.00000
   1516       4.0610      0.00000
   1517       4.0653      0.00000
   1518       4.0715      0.00000
   1519       4.0776      0.00000
   1520       4.0886      0.00000
   1521       4.0926      0.00000
   1522       4.0963      0.00000
   1523       4.1085      0.00000
   1524       4.1145      0.00000
   1525       4.1165      0.00000
   1526       4.1190      0.00000
   1527       4.1315      0.00000
   1528       4.1338      0.00000
   1529       4.1353      0.00000
   1530       4.1481      0.00000
   1531       4.1601      0.00000
   1532       4.1603      0.00000
   1533       4.1674      0.00000
   1534       4.1710      0.00000
   1535       4.1780      0.00000
   1536       4.1892      0.00000
   1537       4.2009      0.00000
   1538       4.2082      0.00000
   1539       4.2203      0.00000
   1540       4.2292      0.00000
   1541       4.2297      0.00000
   1542       4.2339      0.00000
   1543       4.2363      0.00000
   1544       4.2391      0.00000
   1545       4.2414      0.00000
   1546       4.2467      0.00000
   1547       4.2480      0.00000
   1548       4.2521      0.00000
   1549       4.2559      0.00000
   1550       4.2581      0.00000
   1551       4.2657      0.00000
   1552       4.2669      0.00000
   1553       4.2706      0.00000
   1554       4.2755      0.00000
   1555       4.2808      0.00000
   1556       4.2851      0.00000
   1557       4.2889      0.00000
   1558       4.2931      0.00000
   1559       4.2947      0.00000
   1560       4.3025      0.00000
   1561       4.3057      0.00000
   1562       4.3111      0.00000
   1563       4.3165      0.00000
   1564       4.3188      0.00000
   1565       4.3226      0.00000
   1566       4.3309      0.00000
   1567       4.3391      0.00000
   1568       4.3431      0.00000
   1569       4.3452      0.00000
   1570       4.3461      0.00000
   1571       4.3647      0.00000
   1572       4.3718      0.00000
   1573       4.3752      0.00000
   1574       4.3754      0.00000
   1575       4.3850      0.00000
   1576       4.3948      0.00000
   1577       4.4065      0.00000
   1578       4.4133      0.00000
   1579       4.4329      0.00000
   1580       4.4446      0.00000
   1581       4.4510      0.00000
   1582       4.4572      0.00000
   1583       4.4760      0.00000
   1584       4.4934      0.00000
   1585       4.5001      0.00000
   1586       4.5248      0.00000
   1587       4.6058      0.00000
   1588       4.6227      0.00000
   1589       4.7059      0.00000
   1590       4.7752      0.00000
   1591       4.8161      0.00000
   1592       4.8493      0.00000
   1593       4.8958      0.00000
   1594       4.9582      0.00000
   1595       5.0268      0.00000
   1596       5.0411      0.00000
   1597       5.1219      0.00000
   1598       5.1359      0.00000
   1599       5.1555      0.00000
   1600       5.2242      0.00000
   1601       5.3458      0.00000
   1602       5.4350      0.00000
   1603       5.4608      0.00000
   1604       5.4638      0.00000
   1605       5.5267      0.00000
   1606       5.5281      0.00000
   1607       5.5639      0.00000
   1608       5.7172      0.00000
   1609       5.7393      0.00000
   1610       5.7689      0.00000
   1611       5.8031      0.00000
   1612       5.8189      0.00000
   1613       5.9188      0.00000
   1614       5.9230      0.00000
   1615       5.9559      0.00000
   1616       5.9915      0.00000
   1617       6.0818      0.00000
   1618       6.0909      0.00000
   1619       6.1347      0.00000
   1620       6.2045      0.00000
   1621       6.2308      0.00000
   1622       6.2359      0.00000
   1623       6.2561      0.00000
   1624       6.4082      0.00000
   1625       6.4440      0.00000
   1626       6.4611      0.00000
   1627       6.4795      0.00000
   1628       6.4975      0.00000
   1629       6.5060      0.00000
   1630       6.5232      0.00000
   1631       6.5353      0.00000
   1632       6.5568      0.00000
   1633       6.5735      0.00000
   1634       6.5899      0.00000
   1635       6.6310      0.00000
   1636       6.6432      0.00000
   1637       6.6902      0.00000
   1638       6.7197      0.00000
   1639       6.7387      0.00000
   1640       6.7541      0.00000
   1641       6.7806      0.00000
   1642       6.8034      0.00000
   1643       6.8165      0.00000
   1644       6.8259      0.00000
   1645       6.8464      0.00000
   1646       6.8599      0.00000
   1647       6.8812      0.00000
   1648       6.8940      0.00000
   1649       6.9051      0.00000
   1650       6.9134      0.00000
   1651       6.9381      0.00000
   1652       6.9512      0.00000
   1653       6.9647      0.00000
   1654       6.9724      0.00000
   1655       6.9876      0.00000
   1656       7.0014      0.00000
   1657       7.0020      0.00000
   1658       7.0189      0.00000
   1659       7.0370      0.00000
   1660       7.0424      0.00000
   1661       7.0509      0.00000
   1662       7.0568      0.00000
   1663       7.0673      0.00000
   1664       7.0765      0.00000
   1665       7.0871      0.00000
   1666       7.1033      0.00000
   1667       7.1087      0.00000
   1668       7.1368      0.00000
   1669       7.1384      0.00000
   1670       7.1606      0.00000
   1671       7.1657      0.00000
   1672       7.1855      0.00000
   1673       7.2119      0.00000
   1674       7.2212      0.00000
   1675       7.2471      0.00000
   1676       7.2545      0.00000
   1677       7.2644      0.00000
   1678       7.2753      0.00000
   1679       7.2907      0.00000
   1680       7.3037      0.00000
   1681       7.3134      0.00000
   1682       7.3233      0.00000
   1683       7.3294      0.00000
   1684       7.3400      0.00000
   1685       7.3443      0.00000
   1686       7.3606      0.00000
   1687       7.3638      0.00000
   1688       7.3746      0.00000
   1689       7.3804      0.00000
   1690       7.4004      0.00000
   1691       7.4039      0.00000
   1692       7.4220      0.00000
   1693       7.4363      0.00000
   1694       7.4406      0.00000
   1695       7.4556      0.00000
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   1697       7.4816      0.00000
   1698       7.5120      0.00000
   1699       7.5271      0.00000
   1700       7.5601      0.00000
   1701       7.5890      0.00000
   1702       7.6155      0.00000
   1703       7.6274      0.00000
   1704       7.6331      0.00000
   1705       7.6831      0.00000
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   1707       7.7323      0.00000
   1708       7.7487      0.00000
   1709       7.7643      0.00000
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   1711       7.7960      0.00000
   1712       7.8080      0.00000
   1713       7.8155      0.00000
   1714       7.8437      0.00000
   1715       7.8586      0.00000
   1716       7.8693      0.00000
   1717       7.9003      0.00000
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   1719       7.9281      0.00000
   1720       7.9504      0.00000
   1721       7.9577      0.00000
   1722       7.9927      0.00000
   1723       8.0075      0.00000
   1724       8.0333      0.00000
   1725       8.0525      0.00000
   1726       8.0836      0.00000
   1727       8.1030      0.00000
   1728       8.1371      0.00000
   1729       8.1881      0.00000
   1730       8.2004      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8915      1.00000
      2     -54.8227      1.00000
      3     -54.0233      1.00000
      4     -54.0152      1.00000
      5     -54.0039      1.00000
      6     -53.9953      1.00000
      7     -53.9933      1.00000
      8     -53.9915      1.00000
      9     -53.9915      1.00000
     10     -53.9896      1.00000
     11     -53.9781      1.00000
     12     -53.9727      1.00000
     13     -53.9694      1.00000
     14     -53.9662      1.00000
     15     -53.9464      1.00000
     16     -53.9373      1.00000
     17     -53.9366      1.00000
     18     -53.9271      1.00000
     19     -53.9236      1.00000
     20     -53.9116      1.00000
     21     -53.9077      1.00000
     22     -53.9072      1.00000
     23     -53.9039      1.00000
     24     -53.9036      1.00000
     25     -53.9022      1.00000
     26     -53.9011      1.00000
     27     -53.8977      1.00000
     28     -53.8903      1.00000
     29     -53.8838      1.00000
     30     -53.8800      1.00000
     31     -53.8776      1.00000
     32     -53.8709      1.00000
     33     -53.8630      1.00000
     34     -53.8624      1.00000
     35     -53.8620      1.00000
     36     -53.8558      1.00000
     37     -53.8509      1.00000
     38     -53.8488      1.00000
     39     -53.8421      1.00000
     40     -53.8414      1.00000
     41     -53.8389      1.00000
     42     -53.8373      1.00000
     43     -53.8355      1.00000
     44     -53.8340      1.00000
     45     -53.8293      1.00000
     46     -53.8265      1.00000
     47     -53.8258      1.00000
     48     -53.8196      1.00000
     49     -53.8184      1.00000
     50     -53.8184      1.00000
     51     -53.8181      1.00000
     52     -53.8129      1.00000
     53     -53.8116      1.00000
     54     -53.8064      1.00000
     55     -53.8022      1.00000
     56     -53.7972      1.00000
     57     -53.7931      1.00000
     58     -53.7930      1.00000
     59     -53.7887      1.00000
     60     -53.7860      1.00000
     61     -53.7817      1.00000
     62     -53.7719      1.00000
     63     -53.7668      1.00000
     64     -53.7631      1.00000
     65     -53.7541      1.00000
     66     -53.7488      1.00000
     67     -53.7446      1.00000
     68     -53.7426      1.00000
     69     -53.7274      1.00000
     70     -53.7205      1.00000
     71     -53.7165      1.00000
     72     -53.7121      1.00000
     73     -53.7074      1.00000
     74     -53.7030      1.00000
     75     -53.7020      1.00000
     76     -53.6948      1.00000
     77     -53.6947      1.00000
     78     -53.6924      1.00000
     79     -53.6830      1.00000
     80     -53.6799      1.00000
     81     -53.6792      1.00000
     82     -53.6720      1.00000
     83     -53.6708      1.00000
     84     -53.6701      1.00000
     85     -53.6618      1.00000
     86     -53.6591      1.00000
     87     -53.6565      1.00000
     88     -53.6559      1.00000
     89     -53.6544      1.00000
     90     -53.6503      1.00000
     91     -53.6439      1.00000
     92     -53.6433      1.00000
     93     -53.6384      1.00000
     94     -53.6351      1.00000
     95     -53.6297      1.00000
     96     -53.6295      1.00000
     97     -53.6231      1.00000
     98     -53.6131      1.00000
     99     -49.6089      1.00000
    100     -49.5978      1.00000
    101     -49.5778      1.00000
    102     -49.5768      1.00000
    103     -49.5757      1.00000
    104     -49.5755      1.00000
    105     -49.5732      1.00000
    106     -49.5721      1.00000
    107     -49.5714      1.00000
    108     -49.5684      1.00000
    109     -49.5645      1.00000
    110     -49.5639      1.00000
    111     -49.5616      1.00000
    112     -49.5605      1.00000
    113     -49.5520      1.00000
    114     -49.5518      1.00000
    115     -49.5461      1.00000
    116     -49.5439      1.00000
    117     -49.5416      1.00000
    118     -49.5306      1.00000
    119     -49.5284      1.00000
    120     -49.5273      1.00000
    121     -49.5248      1.00000
    122     -49.5242      1.00000
    123     -49.5225      1.00000
    124     -49.5201      1.00000
    125     -49.5191      1.00000
    126     -49.5188      1.00000
    127     -49.5178      1.00000
    128     -49.5156      1.00000
    129     -49.5148      1.00000
    130     -49.5145      1.00000
    131     -49.5143      1.00000
    132     -49.5138      1.00000
    133     -49.5138      1.00000
    134     -49.5134      1.00000
    135     -49.5133      1.00000
    136     -49.5115      1.00000
    137     -49.5102      1.00000
    138     -49.5095      1.00000
    139     -49.5081      1.00000
    140     -49.5080      1.00000
    141     -49.5078      1.00000
    142     -49.5045      1.00000
    143     -49.5021      1.00000
    144     -49.5017      1.00000
    145     -49.5011      1.00000
    146     -49.5000      1.00000
    147     -49.4997      1.00000
    148     -49.4961      1.00000
    149     -49.4940      1.00000
    150     -49.4930      1.00000
    151     -49.4924      1.00000
    152     -49.4921      1.00000
    153     -49.4917      1.00000
    154     -49.4917      1.00000
    155     -49.4907      1.00000
    156     -49.4897      1.00000
    157     -49.4867      1.00000
    158     -49.4855      1.00000
    159     -49.4851      1.00000
    160     -49.4843      1.00000
    161     -49.4818      1.00000
    162     -49.4813      1.00000
    163     -49.4807      1.00000
    164     -49.4798      1.00000
    165     -49.4787      1.00000
    166     -49.4763      1.00000
    167     -49.4725      1.00000
    168     -49.4688      1.00000
    169     -49.4670      1.00000
    170     -49.4667      1.00000
    171     -49.4604      1.00000
    172     -49.4594      1.00000
    173     -49.4585      1.00000
    174     -49.4556      1.00000
    175     -49.4508      1.00000
    176     -49.4499      1.00000
    177     -49.4499      1.00000
    178     -49.4488      1.00000
    179     -49.4486      1.00000
    180     -49.4461      1.00000
    181     -49.4438      1.00000
    182     -49.4408      1.00000
    183     -49.4352      1.00000
    184     -49.4340      1.00000
    185     -49.4310      1.00000
    186     -49.4266      1.00000
    187     -49.4214      1.00000
    188     -49.4211      1.00000
    189     -49.4188      1.00000
    190     -49.4076      1.00000
    191     -49.3605      1.00000
    192     -49.3532      1.00000
    193     -49.3387      1.00000
    194     -49.2302      1.00000
    195     -38.7620      1.00000
    196     -38.7427      1.00000
    197     -38.6861      1.00000
    198     -38.6676      1.00000
    199     -38.6668      1.00000
    200     -38.6470      1.00000
    201     -38.6458      1.00000
    202     -38.6313      1.00000
    203     -38.6080      1.00000
    204     -38.5860      1.00000
    205     -38.5833      1.00000
    206     -38.5597      1.00000
    207     -38.5545      1.00000
    208     -38.5453      1.00000
    209     -38.5166      1.00000
    210     -38.5090      1.00000
    211     -38.4969      1.00000
    212     -38.4864      1.00000
    213     -38.4848      1.00000
    214     -38.4808      1.00000
    215     -38.4787      1.00000
    216     -38.4482      1.00000
    217     -38.4172      1.00000
    218     -38.4172      1.00000
    219     -37.3230      1.00000
    220     -37.2952      1.00000
    221     -37.2945      1.00000
    222     -37.2592      1.00000
    223     -37.1306      1.00000
    224     -37.1301      1.00000
    225     -37.1289      1.00000
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   1374       1.3791      1.00000
   1375       1.3838      1.00000
   1376       1.3920      1.00000
   1377       1.3996      1.00000
   1378       1.4074      1.00000
   1379       1.4334      1.00000
   1380       1.4417      1.00000
   1381       1.4501      1.00000
   1382       1.4570      1.00000
   1383       1.4658      1.00000
   1384       1.4706      1.00000
   1385       1.4951      1.00000
   1386       1.4984      1.00000
   1387       1.5038      1.00000
   1388       1.5165      1.00000
   1389       1.5258      1.00000
   1390       1.5344      1.00000
   1391       1.5377      1.00000
   1392       1.5457      1.00000
   1393       1.5493      1.00000
   1394       1.5599      1.00000
   1395       1.5668      1.00000
   1396       1.5727      1.00000
   1397       1.5751      1.00000
   1398       1.6014      1.00000
   1399       1.6083      1.00000
   1400       1.6158      1.00000
   1401       1.6477      1.00000
   1402       1.6632      1.00000
   1403       1.6737      1.00000
   1404       1.6784      1.00000
   1405       1.6796      1.00000
   1406       1.6880      1.00000
   1407       1.7053      1.00000
   1408       1.7075      1.00000
   1409       1.7205      1.00000
   1410       1.7266      1.00000
   1411       1.7306      1.00000
   1412       1.7411      1.00000
   1413       1.7532      1.00000
   1414       1.7587      1.00000
   1415       1.7602      1.00000
   1416       1.7680      1.00000
   1417       1.7796      1.00000
   1418       1.7859      1.00000
   1419       1.7975      1.00000
   1420       1.7998      1.00000
   1421       1.8617      1.00000
   1422       1.8678      1.00000
   1423       1.8739      1.00000
   1424       1.8805      1.00000
   1425       1.8879      1.00000
   1426       1.9061      1.00000
   1427       1.9155      1.00000
   1428       1.9219      1.00000
   1429       1.9871      1.00000
   1430       1.9969      1.00000
   1431       2.0084      1.00000
   1432       2.0163      1.00000
   1433       2.0694      1.00000
   1434       2.0749      1.00000
   1435       2.0894      1.00000
   1436       2.0912      1.00000
   1437       2.1732      1.00000
   1438       2.1763      1.00000
   1439       2.1771      1.00000
   1440       2.1936      1.00000
   1441       3.2415      0.55359
   1442       3.2616      0.24863
   1443       3.2992      0.06224
   1444       3.3038      0.04569
   1445       3.3069      0.03908
   1446       3.3116      0.02610
   1447       3.3135      0.01843
   1448       3.3343      0.00485
   1449       3.3572      0.00067
   1450       3.3618      0.00046
   1451       3.3643      0.00033
   1452       3.3700      0.00026
   1453       3.3769      0.00007
   1454       3.3895      0.00001
   1455       3.3946      0.00001
   1456       3.3975      0.00000
   1457       3.4082      0.00000
   1458       3.4114      0.00000
   1459       3.4252      0.00000
   1460       3.4354      0.00000
   1461       3.4364      0.00000
   1462       3.4412      0.00000
   1463       3.4424      0.00000
   1464       3.4496      0.00000
   1465       3.4548      0.00000
   1466       3.4561      0.00000
   1467       3.4616      0.00000
   1468       3.4649      0.00000
   1469       3.4682      0.00000
   1470       3.4771      0.00000
   1471       3.4791      0.00000
   1472       3.4839      0.00000
   1473       3.4916      0.00000
   1474       3.5130      0.00000
   1475       3.5214      0.00000
   1476       3.5397      0.00000
   1477       3.5425      0.00000
   1478       3.5476      0.00000
   1479       3.5550      0.00000
   1480       3.5632      0.00000
   1481       3.5648      0.00000
   1482       3.5679      0.00000
   1483       3.5710      0.00000
   1484       3.5744      0.00000
   1485       3.5761      0.00000
   1486       3.5797      0.00000
   1487       3.5833      0.00000
   1488       3.5894      0.00000
   1489       3.5922      0.00000
   1490       3.5965      0.00000
   1491       3.6135      0.00000
   1492       3.6185      0.00000
   1493       3.6194      0.00000
   1494       3.6222      0.00000
   1495       3.6319      0.00000
   1496       3.6573      0.00000
   1497       3.6599      0.00000
   1498       3.6655      0.00000
   1499       3.6671      0.00000
   1500       3.6849      0.00000
   1501       3.6892      0.00000
   1502       3.6910      0.00000
   1503       3.6930      0.00000
   1504       3.7056      0.00000
   1505       3.7965      0.00000
   1506       3.8499      0.00000
   1507       3.9018      0.00000
   1508       3.9116      0.00000
   1509       3.9588      0.00000
   1510       3.9695      0.00000
   1511       3.9790      0.00000
   1512       4.0130      0.00000
   1513       4.0324      0.00000
   1514       4.0419      0.00000
   1515       4.0538      0.00000
   1516       4.0613      0.00000
   1517       4.0664      0.00000
   1518       4.0729      0.00000
   1519       4.0761      0.00000
   1520       4.0901      0.00000
   1521       4.0939      0.00000
   1522       4.0966      0.00000
   1523       4.1066      0.00000
   1524       4.1096      0.00000
   1525       4.1186      0.00000
   1526       4.1236      0.00000
   1527       4.1278      0.00000
   1528       4.1332      0.00000
   1529       4.1362      0.00000
   1530       4.1532      0.00000
   1531       4.1582      0.00000
   1532       4.1601      0.00000
   1533       4.1668      0.00000
   1534       4.1704      0.00000
   1535       4.1821      0.00000
   1536       4.1919      0.00000
   1537       4.1969      0.00000
   1538       4.2071      0.00000
   1539       4.2184      0.00000
   1540       4.2278      0.00000
   1541       4.2324      0.00000
   1542       4.2347      0.00000
   1543       4.2390      0.00000
   1544       4.2397      0.00000
   1545       4.2436      0.00000
   1546       4.2451      0.00000
   1547       4.2503      0.00000
   1548       4.2536      0.00000
   1549       4.2555      0.00000
   1550       4.2575      0.00000
   1551       4.2634      0.00000
   1552       4.2640      0.00000
   1553       4.2740      0.00000
   1554       4.2747      0.00000
   1555       4.2788      0.00000
   1556       4.2827      0.00000
   1557       4.2882      0.00000
   1558       4.2935      0.00000
   1559       4.2960      0.00000
   1560       4.3007      0.00000
   1561       4.3058      0.00000
   1562       4.3126      0.00000
   1563       4.3131      0.00000
   1564       4.3201      0.00000
   1565       4.3220      0.00000
   1566       4.3268      0.00000
   1567       4.3350      0.00000
   1568       4.3387      0.00000
   1569       4.3425      0.00000
   1570       4.3457      0.00000
   1571       4.3518      0.00000
   1572       4.3674      0.00000
   1573       4.3760      0.00000
   1574       4.3803      0.00000
   1575       4.3805      0.00000
   1576       4.4091      0.00000
   1577       4.4232      0.00000
   1578       4.4289      0.00000
   1579       4.4726      0.00000
   1580       4.4993      0.00000
   1581       4.5054      0.00000
   1582       4.5233      0.00000
   1583       4.5268      0.00000
   1584       4.5297      0.00000
   1585       4.5357      0.00000
   1586       4.6061      0.00000
   1587       4.6142      0.00000
   1588       4.6812      0.00000
   1589       4.6942      0.00000
   1590       4.7907      0.00000
   1591       4.8224      0.00000
   1592       4.8641      0.00000
   1593       4.8753      0.00000
   1594       5.0361      0.00000
   1595       5.0374      0.00000
   1596       5.0939      0.00000
   1597       5.1284      0.00000
   1598       5.1435      0.00000
   1599       5.1978      0.00000
   1600       5.2925      0.00000
   1601       5.3505      0.00000
   1602       5.4255      0.00000
   1603       5.4562      0.00000
   1604       5.4880      0.00000
   1605       5.5215      0.00000
   1606       5.5546      0.00000
   1607       5.6174      0.00000
   1608       5.7422      0.00000
   1609       5.7534      0.00000
   1610       5.7541      0.00000
   1611       5.7880      0.00000
   1612       5.9036      0.00000
   1613       5.9095      0.00000
   1614       5.9240      0.00000
   1615       5.9390      0.00000
   1616       5.9782      0.00000
   1617       6.0664      0.00000
   1618       6.0806      0.00000
   1619       6.1373      0.00000
   1620       6.1991      0.00000
   1621       6.2294      0.00000
   1622       6.2466      0.00000
   1623       6.2709      0.00000
   1624       6.4010      0.00000
   1625       6.4182      0.00000
   1626       6.4521      0.00000
   1627       6.4987      0.00000
   1628       6.5083      0.00000
   1629       6.5146      0.00000
   1630       6.5283      0.00000
   1631       6.5360      0.00000
   1632       6.5535      0.00000
   1633       6.5611      0.00000
   1634       6.6007      0.00000
   1635       6.6293      0.00000
   1636       6.6549      0.00000
   1637       6.7027      0.00000
   1638       6.7244      0.00000
   1639       6.7475      0.00000
   1640       6.7630      0.00000
   1641       6.7853      0.00000
   1642       6.7974      0.00000
   1643       6.8178      0.00000
   1644       6.8354      0.00000
   1645       6.8396      0.00000
   1646       6.8533      0.00000
   1647       6.8627      0.00000
   1648       6.8818      0.00000
   1649       6.9088      0.00000
   1650       6.9149      0.00000
   1651       6.9361      0.00000
   1652       6.9566      0.00000
   1653       6.9653      0.00000
   1654       6.9838      0.00000
   1655       6.9865      0.00000
   1656       7.0018      0.00000
   1657       7.0108      0.00000
   1658       7.0301      0.00000
   1659       7.0410      0.00000
   1660       7.0460      0.00000
   1661       7.0594      0.00000
   1662       7.0720      0.00000
   1663       7.0800      0.00000
   1664       7.0912      0.00000
   1665       7.0931      0.00000
   1666       7.1110      0.00000
   1667       7.1186      0.00000
   1668       7.1320      0.00000
   1669       7.1528      0.00000
   1670       7.1637      0.00000
   1671       7.1717      0.00000
   1672       7.1903      0.00000
   1673       7.2200      0.00000
   1674       7.2367      0.00000
   1675       7.2453      0.00000
   1676       7.2617      0.00000
   1677       7.2680      0.00000
   1678       7.2737      0.00000
   1679       7.2921      0.00000
   1680       7.3043      0.00000
   1681       7.3160      0.00000
   1682       7.3264      0.00000
   1683       7.3309      0.00000
   1684       7.3415      0.00000
   1685       7.3476      0.00000
   1686       7.3644      0.00000
   1687       7.3775      0.00000
   1688       7.3842      0.00000
   1689       7.3900      0.00000
   1690       7.4001      0.00000
   1691       7.4088      0.00000
   1692       7.4202      0.00000
   1693       7.4313      0.00000
   1694       7.4371      0.00000
   1695       7.4592      0.00000
   1696       7.4793      0.00000
   1697       7.5056      0.00000
   1698       7.5313      0.00000
   1699       7.5524      0.00000
   1700       7.5644      0.00000
   1701       7.6032      0.00000
   1702       7.6080      0.00000
   1703       7.6489      0.00000
   1704       7.6596      0.00000
   1705       7.6900      0.00000
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   1707       7.7228      0.00000
   1708       7.7481      0.00000
   1709       7.7528      0.00000
   1710       7.7778      0.00000
   1711       7.7963      0.00000
   1712       7.8045      0.00000
   1713       7.8236      0.00000
   1714       7.8543      0.00000
   1715       7.8600      0.00000
   1716       7.8831      0.00000
   1717       7.8894      0.00000
   1718       7.9078      0.00000
   1719       7.9327      0.00000
   1720       7.9486      0.00000
   1721       7.9766      0.00000
   1722       7.9861      0.00000
   1723       8.0019      0.00000
   1724       8.0401      0.00000
   1725       8.0678      0.00000
   1726       8.0774      0.00000
   1727       8.1156      0.00000
   1728       8.1431      0.00000
   1729       8.1849      0.00000
   1730       8.2804      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8915      1.00000
      2     -54.8227      1.00000
      3     -54.0233      1.00000
      4     -54.0152      1.00000
      5     -54.0039      1.00000
      6     -53.9953      1.00000
      7     -53.9933      1.00000
      8     -53.9915      1.00000
      9     -53.9915      1.00000
     10     -53.9896      1.00000
     11     -53.9781      1.00000
     12     -53.9727      1.00000
     13     -53.9694      1.00000
     14     -53.9662      1.00000
     15     -53.9464      1.00000
     16     -53.9373      1.00000
     17     -53.9367      1.00000
     18     -53.9271      1.00000
     19     -53.9236      1.00000
     20     -53.9116      1.00000
     21     -53.9077      1.00000
     22     -53.9072      1.00000
     23     -53.9039      1.00000
     24     -53.9036      1.00000
     25     -53.9022      1.00000
     26     -53.9011      1.00000
     27     -53.8977      1.00000
     28     -53.8903      1.00000
     29     -53.8838      1.00000
     30     -53.8800      1.00000
     31     -53.8776      1.00000
     32     -53.8709      1.00000
     33     -53.8630      1.00000
     34     -53.8624      1.00000
     35     -53.8620      1.00000
     36     -53.8558      1.00000
     37     -53.8509      1.00000
     38     -53.8488      1.00000
     39     -53.8421      1.00000
     40     -53.8414      1.00000
     41     -53.8389      1.00000
     42     -53.8373      1.00000
     43     -53.8355      1.00000
     44     -53.8340      1.00000
     45     -53.8293      1.00000
     46     -53.8265      1.00000
     47     -53.8258      1.00000
     48     -53.8196      1.00000
     49     -53.8184      1.00000
     50     -53.8184      1.00000
     51     -53.8181      1.00000
     52     -53.8129      1.00000
     53     -53.8116      1.00000
     54     -53.8064      1.00000
     55     -53.8022      1.00000
     56     -53.7972      1.00000
     57     -53.7931      1.00000
     58     -53.7930      1.00000
     59     -53.7887      1.00000
     60     -53.7860      1.00000
     61     -53.7817      1.00000
     62     -53.7719      1.00000
     63     -53.7668      1.00000
     64     -53.7631      1.00000
     65     -53.7541      1.00000
     66     -53.7488      1.00000
     67     -53.7446      1.00000
     68     -53.7426      1.00000
     69     -53.7274      1.00000
     70     -53.7205      1.00000
     71     -53.7165      1.00000
     72     -53.7121      1.00000
     73     -53.7074      1.00000
     74     -53.7030      1.00000
     75     -53.7020      1.00000
     76     -53.6948      1.00000
     77     -53.6947      1.00000
     78     -53.6924      1.00000
     79     -53.6830      1.00000
     80     -53.6799      1.00000
     81     -53.6792      1.00000
     82     -53.6720      1.00000
     83     -53.6708      1.00000
     84     -53.6701      1.00000
     85     -53.6618      1.00000
     86     -53.6591      1.00000
     87     -53.6565      1.00000
     88     -53.6559      1.00000
     89     -53.6544      1.00000
     90     -53.6503      1.00000
     91     -53.6439      1.00000
     92     -53.6433      1.00000
     93     -53.6384      1.00000
     94     -53.6351      1.00000
     95     -53.6297      1.00000
     96     -53.6295      1.00000
     97     -53.6231      1.00000
     98     -53.6131      1.00000
     99     -49.6089      1.00000
    100     -49.5978      1.00000
    101     -49.5778      1.00000
    102     -49.5768      1.00000
    103     -49.5757      1.00000
    104     -49.5755      1.00000
    105     -49.5732      1.00000
    106     -49.5721      1.00000
    107     -49.5714      1.00000
    108     -49.5684      1.00000
    109     -49.5645      1.00000
    110     -49.5639      1.00000
    111     -49.5616      1.00000
    112     -49.5605      1.00000
    113     -49.5520      1.00000
    114     -49.5518      1.00000
    115     -49.5461      1.00000
    116     -49.5439      1.00000
    117     -49.5416      1.00000
    118     -49.5306      1.00000
    119     -49.5284      1.00000
    120     -49.5273      1.00000
    121     -49.5248      1.00000
    122     -49.5242      1.00000
    123     -49.5225      1.00000
    124     -49.5201      1.00000
    125     -49.5191      1.00000
    126     -49.5188      1.00000
    127     -49.5178      1.00000
    128     -49.5156      1.00000
    129     -49.5148      1.00000
    130     -49.5145      1.00000
    131     -49.5143      1.00000
    132     -49.5138      1.00000
    133     -49.5138      1.00000
    134     -49.5134      1.00000
    135     -49.5133      1.00000
    136     -49.5115      1.00000
    137     -49.5102      1.00000
    138     -49.5095      1.00000
    139     -49.5081      1.00000
    140     -49.5080      1.00000
    141     -49.5078      1.00000
    142     -49.5045      1.00000
    143     -49.5021      1.00000
    144     -49.5017      1.00000
    145     -49.5011      1.00000
    146     -49.5000      1.00000
    147     -49.4997      1.00000
    148     -49.4961      1.00000
    149     -49.4940      1.00000
    150     -49.4930      1.00000
    151     -49.4924      1.00000
    152     -49.4921      1.00000
    153     -49.4917      1.00000
    154     -49.4917      1.00000
    155     -49.4907      1.00000
    156     -49.4897      1.00000
    157     -49.4867      1.00000
    158     -49.4855      1.00000
    159     -49.4851      1.00000
    160     -49.4843      1.00000
    161     -49.4818      1.00000
    162     -49.4813      1.00000
    163     -49.4807      1.00000
    164     -49.4798      1.00000
    165     -49.4787      1.00000
    166     -49.4763      1.00000
    167     -49.4725      1.00000
    168     -49.4688      1.00000
    169     -49.4670      1.00000
    170     -49.4667      1.00000
    171     -49.4604      1.00000
    172     -49.4594      1.00000
    173     -49.4585      1.00000
    174     -49.4556      1.00000
    175     -49.4508      1.00000
    176     -49.4499      1.00000
    177     -49.4499      1.00000
    178     -49.4488      1.00000
    179     -49.4486      1.00000
    180     -49.4461      1.00000
    181     -49.4438      1.00000
    182     -49.4408      1.00000
    183     -49.4352      1.00000
    184     -49.4340      1.00000
    185     -49.4310      1.00000
    186     -49.4266      1.00000
    187     -49.4214      1.00000
    188     -49.4211      1.00000
    189     -49.4188      1.00000
    190     -49.4076      1.00000
    191     -49.3605      1.00000
    192     -49.3532      1.00000
    193     -49.3387      1.00000
    194     -49.2302      1.00000
    195     -38.7620      1.00000
    196     -38.7427      1.00000
    197     -38.6861      1.00000
    198     -38.6676      1.00000
    199     -38.6668      1.00000
    200     -38.6470      1.00000
    201     -38.6458      1.00000
    202     -38.6313      1.00000
    203     -38.6080      1.00000
    204     -38.5860      1.00000
    205     -38.5833      1.00000
    206     -38.5597      1.00000
    207     -38.5545      1.00000
    208     -38.5453      1.00000
    209     -38.5166      1.00000
    210     -38.5090      1.00000
    211     -38.4969      1.00000
    212     -38.4864      1.00000
    213     -38.4848      1.00000
    214     -38.4808      1.00000
    215     -38.4787      1.00000
    216     -38.4482      1.00000
    217     -38.4172      1.00000
    218     -38.4172      1.00000
    219     -37.3230      1.00000
    220     -37.2952      1.00000
    221     -37.2945      1.00000
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   1370       1.3162      1.00000
   1371       1.3278      1.00000
   1372       1.3436      1.00000
   1373       1.3541      1.00000
   1374       1.3815      1.00000
   1375       1.3860      1.00000
   1376       1.3904      1.00000
   1377       1.3947      1.00000
   1378       1.4097      1.00000
   1379       1.4363      1.00000
   1380       1.4424      1.00000
   1381       1.4458      1.00000
   1382       1.4554      1.00000
   1383       1.4668      1.00000
   1384       1.4719      1.00000
   1385       1.4911      1.00000
   1386       1.4994      1.00000
   1387       1.5082      1.00000
   1388       1.5156      1.00000
   1389       1.5265      1.00000
   1390       1.5295      1.00000
   1391       1.5380      1.00000
   1392       1.5462      1.00000
   1393       1.5527      1.00000
   1394       1.5616      1.00000
   1395       1.5681      1.00000
   1396       1.5704      1.00000
   1397       1.5749      1.00000
   1398       1.6004      1.00000
   1399       1.6102      1.00000
   1400       1.6168      1.00000
   1401       1.6486      1.00000
   1402       1.6638      1.00000
   1403       1.6716      1.00000
   1404       1.6742      1.00000
   1405       1.6795      1.00000
   1406       1.6883      1.00000
   1407       1.7049      1.00000
   1408       1.7082      1.00000
   1409       1.7214      1.00000
   1410       1.7276      1.00000
   1411       1.7313      1.00000
   1412       1.7411      1.00000
   1413       1.7533      1.00000
   1414       1.7548      1.00000
   1415       1.7623      1.00000
   1416       1.7699      1.00000
   1417       1.7791      1.00000
   1418       1.7861      1.00000
   1419       1.7969      1.00000
   1420       1.7999      1.00000
   1421       1.8653      1.00000
   1422       1.8677      1.00000
   1423       1.8707      1.00000
   1424       1.8816      1.00000
   1425       1.8860      1.00000
   1426       1.9061      1.00000
   1427       1.9158      1.00000
   1428       1.9217      1.00000
   1429       1.9903      1.00000
   1430       1.9983      1.00000
   1431       2.0090      1.00000
   1432       2.0117      1.00000
   1433       2.0696      1.00000
   1434       2.0751      1.00000
   1435       2.0894      1.00000
   1436       2.0909      1.00000
   1437       2.1739      1.00000
   1438       2.1757      1.00000
   1439       2.1771      1.00000
   1440       2.1935      1.00000
   1441       3.2415      0.55372
   1442       3.2616      0.24862
   1443       3.3003      0.05855
   1444       3.3035      0.04619
   1445       3.3057      0.04173
   1446       3.3117      0.02600
   1447       3.3135      0.01844
   1448       3.3344      0.00485
   1449       3.3575      0.00061
   1450       3.3615      0.00051
   1451       3.3649      0.00033
   1452       3.3697      0.00026
   1453       3.3769      0.00007
   1454       3.3889      0.00002
   1455       3.3949      0.00001
   1456       3.3975      0.00000
   1457       3.4083      0.00000
   1458       3.4110      0.00000
   1459       3.4255      0.00000
   1460       3.4348      0.00000
   1461       3.4381      0.00000
   1462       3.4407      0.00000
   1463       3.4433      0.00000
   1464       3.4484      0.00000
   1465       3.4545      0.00000
   1466       3.4561      0.00000
   1467       3.4617      0.00000
   1468       3.4658      0.00000
   1469       3.4659      0.00000
   1470       3.4765      0.00000
   1471       3.4793      0.00000
   1472       3.4828      0.00000
   1473       3.4964      0.00000
   1474       3.5133      0.00000
   1475       3.5176      0.00000
   1476       3.5403      0.00000
   1477       3.5422      0.00000
   1478       3.5484      0.00000
   1479       3.5547      0.00000
   1480       3.5640      0.00000
   1481       3.5643      0.00000
   1482       3.5673      0.00000
   1483       3.5715      0.00000
   1484       3.5731      0.00000
   1485       3.5765      0.00000
   1486       3.5806      0.00000
   1487       3.5846      0.00000
   1488       3.5881      0.00000
   1489       3.5922      0.00000
   1490       3.5964      0.00000
   1491       3.6132      0.00000
   1492       3.6187      0.00000
   1493       3.6198      0.00000
   1494       3.6220      0.00000
   1495       3.6312      0.00000
   1496       3.6572      0.00000
   1497       3.6597      0.00000
   1498       3.6656      0.00000
   1499       3.6669      0.00000
   1500       3.6847      0.00000
   1501       3.6900      0.00000
   1502       3.6906      0.00000
   1503       3.6928      0.00000
   1504       3.7056      0.00000
   1505       3.7965      0.00000
   1506       3.8495      0.00000
   1507       3.9017      0.00000
   1508       3.9113      0.00000
   1509       3.9580      0.00000
   1510       3.9685      0.00000
   1511       3.9789      0.00000
   1512       4.0139      0.00000
   1513       4.0320      0.00000
   1514       4.0408      0.00000
   1515       4.0545      0.00000
   1516       4.0610      0.00000
   1517       4.0681      0.00000
   1518       4.0716      0.00000
   1519       4.0753      0.00000
   1520       4.0886      0.00000
   1521       4.0922      0.00000
   1522       4.0984      0.00000
   1523       4.1052      0.00000
   1524       4.1111      0.00000
   1525       4.1165      0.00000
   1526       4.1245      0.00000
   1527       4.1271      0.00000
   1528       4.1331      0.00000
   1529       4.1363      0.00000
   1530       4.1522      0.00000
   1531       4.1574      0.00000
   1532       4.1604      0.00000
   1533       4.1663      0.00000
   1534       4.1685      0.00000
   1535       4.1848      0.00000
   1536       4.1918      0.00000
   1537       4.1938      0.00000
   1538       4.2107      0.00000
   1539       4.2167      0.00000
   1540       4.2270      0.00000
   1541       4.2312      0.00000
   1542       4.2359      0.00000
   1543       4.2375      0.00000
   1544       4.2414      0.00000
   1545       4.2446      0.00000
   1546       4.2474      0.00000
   1547       4.2484      0.00000
   1548       4.2513      0.00000
   1549       4.2548      0.00000
   1550       4.2603      0.00000
   1551       4.2647      0.00000
   1552       4.2666      0.00000
   1553       4.2680      0.00000
   1554       4.2764      0.00000
   1555       4.2776      0.00000
   1556       4.2809      0.00000
   1557       4.2857      0.00000
   1558       4.2896      0.00000
   1559       4.2947      0.00000
   1560       4.2978      0.00000
   1561       4.3023      0.00000
   1562       4.3055      0.00000
   1563       4.3099      0.00000
   1564       4.3149      0.00000
   1565       4.3167      0.00000
   1566       4.3231      0.00000
   1567       4.3247      0.00000
   1568       4.3313      0.00000
   1569       4.3352      0.00000
   1570       4.3399      0.00000
   1571       4.3469      0.00000
   1572       4.3539      0.00000
   1573       4.3566      0.00000
   1574       4.3643      0.00000
   1575       4.3747      0.00000
   1576       4.3783      0.00000
   1577       4.3821      0.00000
   1578       4.4025      0.00000
   1579       4.4274      0.00000
   1580       4.4308      0.00000
   1581       4.4387      0.00000
   1582       4.4512      0.00000
   1583       4.4578      0.00000
   1584       4.4683      0.00000
   1585       4.5114      0.00000
   1586       4.5591      0.00000
   1587       4.5705      0.00000
   1588       4.5746      0.00000
   1589       4.6932      0.00000
   1590       4.7767      0.00000
   1591       4.7898      0.00000
   1592       4.8189      0.00000
   1593       4.8914      0.00000
   1594       5.0042      0.00000
   1595       5.0159      0.00000
   1596       5.1022      0.00000
   1597       5.1355      0.00000
   1598       5.1706      0.00000
   1599       5.1896      0.00000
   1600       5.2679      0.00000
   1601       5.3546      0.00000
   1602       5.4110      0.00000
   1603       5.4628      0.00000
   1604       5.4636      0.00000
   1605       5.5128      0.00000
   1606       5.5543      0.00000
   1607       5.5899      0.00000
   1608       5.7184      0.00000
   1609       5.7582      0.00000
   1610       5.7708      0.00000
   1611       5.7871      0.00000
   1612       5.8800      0.00000
   1613       5.8872      0.00000
   1614       5.8886      0.00000
   1615       5.9670      0.00000
   1616       5.9739      0.00000
   1617       6.0678      0.00000
   1618       6.1257      0.00000
   1619       6.1600      0.00000
   1620       6.1863      0.00000
   1621       6.2418      0.00000
   1622       6.2565      0.00000
   1623       6.2787      0.00000
   1624       6.4077      0.00000
   1625       6.4388      0.00000
   1626       6.4573      0.00000
   1627       6.4733      0.00000
   1628       6.5009      0.00000
   1629       6.5149      0.00000
   1630       6.5160      0.00000
   1631       6.5447      0.00000
   1632       6.5558      0.00000
   1633       6.5793      0.00000
   1634       6.5945      0.00000
   1635       6.6377      0.00000
   1636       6.6473      0.00000
   1637       6.6870      0.00000
   1638       6.7157      0.00000
   1639       6.7359      0.00000
   1640       6.7681      0.00000
   1641       6.7809      0.00000
   1642       6.7926      0.00000
   1643       6.8082      0.00000
   1644       6.8296      0.00000
   1645       6.8400      0.00000
   1646       6.8639      0.00000
   1647       6.8824      0.00000
   1648       6.8894      0.00000
   1649       6.9093      0.00000
   1650       6.9302      0.00000
   1651       6.9420      0.00000
   1652       6.9660      0.00000
   1653       6.9703      0.00000
   1654       6.9729      0.00000
   1655       6.9906      0.00000
   1656       7.0105      0.00000
   1657       7.0192      0.00000
   1658       7.0230      0.00000
   1659       7.0351      0.00000
   1660       7.0377      0.00000
   1661       7.0516      0.00000
   1662       7.0587      0.00000
   1663       7.0714      0.00000
   1664       7.0817      0.00000
   1665       7.0909      0.00000
   1666       7.0995      0.00000
   1667       7.1125      0.00000
   1668       7.1262      0.00000
   1669       7.1465      0.00000
   1670       7.1597      0.00000
   1671       7.1762      0.00000
   1672       7.1985      0.00000
   1673       7.2098      0.00000
   1674       7.2229      0.00000
   1675       7.2310      0.00000
   1676       7.2575      0.00000
   1677       7.2642      0.00000
   1678       7.2711      0.00000
   1679       7.2816      0.00000
   1680       7.2959      0.00000
   1681       7.3045      0.00000
   1682       7.3168      0.00000
   1683       7.3200      0.00000
   1684       7.3270      0.00000
   1685       7.3385      0.00000
   1686       7.3543      0.00000
   1687       7.3546      0.00000
   1688       7.3706      0.00000
   1689       7.3758      0.00000
   1690       7.3929      0.00000
   1691       7.4049      0.00000
   1692       7.4148      0.00000
   1693       7.4333      0.00000
   1694       7.4485      0.00000
   1695       7.4685      0.00000
   1696       7.4795      0.00000
   1697       7.5042      0.00000
   1698       7.5237      0.00000
   1699       7.5570      0.00000
   1700       7.5781      0.00000
   1701       7.6107      0.00000
   1702       7.6227      0.00000
   1703       7.6549      0.00000
   1704       7.6682      0.00000
   1705       7.6883      0.00000
   1706       7.7151      0.00000
   1707       7.7367      0.00000
   1708       7.7442      0.00000
   1709       7.7599      0.00000
   1710       7.7753      0.00000
   1711       7.7894      0.00000
   1712       7.8041      0.00000
   1713       7.8403      0.00000
   1714       7.8472      0.00000
   1715       7.8728      0.00000
   1716       7.8815      0.00000
   1717       7.8956      0.00000
   1718       7.9043      0.00000
   1719       7.9178      0.00000
   1720       7.9516      0.00000
   1721       7.9606      0.00000
   1722       7.9912      0.00000
   1723       8.0022      0.00000
   1724       8.0347      0.00000
   1725       8.0710      0.00000
   1726       8.0789      0.00000
   1727       8.1133      0.00000
   1728       8.1474      0.00000
   1729       8.1723      0.00000
   1730       8.1931      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
-49.792   0.014   0.009   6.339  -0.006  -0.004  -0.003   0.007
  0.014 -49.800   0.012  -0.006   6.342  -0.005  -0.002   0.004
  0.009   0.012 -49.790  -0.004  -0.005   6.338  -0.009   0.024
  6.339  -0.006  -0.004   4.600   0.001   0.001   0.000   0.000
 -0.006   6.342  -0.005   0.001   4.599   0.001  -0.000   0.000
 -0.004  -0.005   6.338   0.001   0.001   4.600   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.024   0.000   0.000  -0.000 -10.953  45.565
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-49.792   0.014   0.009   6.339  -0.006  -0.004  -0.003   0.007
  0.014 -49.801   0.013  -0.006   6.342  -0.005  -0.002   0.004
  0.009   0.013 -49.793  -0.004  -0.005   6.339  -0.009   0.023
  6.339  -0.006  -0.004   4.599   0.001   0.001   0.000   0.000
 -0.006   6.342  -0.005   0.001   4.598   0.001  -0.000   0.000
 -0.004  -0.005   6.339   0.001   0.001   4.599   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.023   0.000   0.000  -0.000 -10.953  45.565
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.000   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.020
 -0.001  -0.005  -0.001   0.006   0.057   0.005  -0.000   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.012  -0.005  -0.013  -0.010   0.023
 -0.001  -0.001  -0.000   0.002  -0.000   0.013   0.800   0.012   0.009   0.015  -0.008   0.013   0.004
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.012   0.009   0.000   0.015   0.005   0.002   0.005  -0.001
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.013  -0.008  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.013   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.020  -0.000   0.023   0.004   0.000  -0.001   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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        0.137   6.089   0.056   6.283
    3        0.138   6.090   0.056   6.284
    4        0.137   6.087   0.055   6.279
    5        0.138   6.091   0.057   6.286
    6        0.136   6.087   0.055   6.279
    7        0.138   6.091   0.057   6.286
    8        0.139   6.092   0.057   6.287
    9        2.033   5.861   0.264   8.159
   10        2.032   5.860   0.261   8.154
   11        2.033   5.861   0.262   8.156
   12        2.033   5.861   0.264   8.158
   13        2.033   5.861   0.263   8.157
   14        2.033   5.861   0.263   8.158
   15        2.033   5.861   0.263   8.157
   16        2.033   5.861   0.263   8.157
   17        2.032   5.861   0.263   8.157
   18        2.033   5.862   0.265   8.160
   19        2.033   5.863   0.267   8.163
   20        2.033   5.862   0.265   8.159
   21        2.033   5.862   0.265   8.159
   22        2.033   5.861   0.264   8.158
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.267   8.162
   25        2.032   5.861   0.261   8.154
   26        2.032   5.861   0.263   8.157
   27        2.032   5.861   0.263   8.156
   28        2.032   5.861   0.262   8.155
   29        2.033   5.862   0.267   8.162
   30        2.032   5.861   0.263   8.157
   31        2.032   5.862   0.265   8.160
   32        2.033   5.862   0.264   8.158
   33        2.035   5.867   0.280   8.182
   34        2.035   5.867   0.279   8.181
   35        2.035   5.867   0.283   8.185
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.283   8.186
   38        2.036   5.867   0.282   8.185
   39        2.036   5.867   0.284   8.187
   40        2.036   5.867   0.281   8.183
   41        2.035   5.866   0.282   8.184
   42        2.036   5.867   0.289   8.193
   43        2.036   5.868   0.291   8.195
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.292   8.197
   46        2.035   5.867   0.283   8.185
   47        2.035   5.868   0.289   8.193
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.286   8.189
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.292   8.198
   52        2.036   5.867   0.282   8.185
   53        2.037   5.868   0.292   8.197
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.284   8.187
   56        2.037   5.868   0.291   8.196
   57        2.037   5.868   0.292   8.197
   58        2.036   5.866   0.285   8.187
   59        2.037   5.867   0.289   8.193
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.291   8.196
   62        2.037   5.868   0.291   8.196
   63        2.038   5.869   0.297   8.205
   64        2.037   5.868   0.289   8.193
   65        0.330   6.407   5.830  12.567
   66        0.329   6.403   5.824  12.556
   67        0.331   6.408   5.828  12.567
   68        0.330   6.405   5.828  12.563
   69        0.331   6.407   5.829  12.566
   70        0.320   6.390   5.852  12.562
   71        0.330   6.407   5.831  12.568
   72        0.322   6.394   5.856  12.572
   73        0.316   6.381   5.837  12.534
   74        0.329   6.407   5.820  12.557
   75        0.324   6.397   5.851  12.572
   76        0.328   6.403   5.803  12.534
   77        0.330   6.409   5.822  12.562
   78        0.329   6.406   5.800  12.535
   79        0.328   6.403   5.802  12.533
   80        0.330   6.409   5.821  12.560
   81        0.324   6.400   5.846  12.569
   82        0.331   6.411   5.825  12.567
   83        0.331   6.411   5.825  12.567
   84        0.331   6.412   5.826  12.569
   85        0.332   6.413   5.832  12.577
   86        0.335   6.419   5.854  12.608
   87        0.335   6.419   5.855  12.609
   88        0.333   6.414   5.831  12.578
   89        0.337   6.423   5.860  12.620
   90        0.333   6.415   5.833  12.582
   91        0.333   6.414   5.836  12.583
   92        0.335   6.420   5.854  12.610
   93        0.333   6.411   5.853  12.597
   94        0.330   6.407   5.854  12.591
   95        0.327   6.402   5.865  12.594
   96        0.332   6.410   5.858  12.599
   97        0.330   6.408   5.802  12.540
   98        0.318   6.385   5.827  12.530
   99        0.331   6.409   5.801  12.541
  100        0.321   6.391   5.833  12.545
  101        0.331   6.409   5.801  12.541
  102        0.330   6.407   5.800  12.537
  103        0.331   6.409   5.802  12.541
  104        0.331   6.409   5.801  12.541
  105        0.331   6.410   5.826  12.567
  106        0.326   6.403   5.842  12.571
  107        0.331   6.412   5.826  12.569
  108        0.331   6.411   5.826  12.569
  109        0.329   6.404   5.827  12.560
  110        0.323   6.393   5.801  12.517
  111        0.324   6.395   5.807  12.526
  112        0.328   6.403   5.827  12.557
  113        0.323   6.394   5.802  12.519
  114        0.330   6.406   5.829  12.565
  115        0.329   6.405   5.827  12.562
  116        0.325   6.398   5.801  12.524
  117        0.332   6.410   5.861  12.602
  118        0.328   6.403   5.852  12.583
  119        0.332   6.410   5.852  12.594
  120        0.330   6.406   5.859  12.595
  121        0.333   6.411   5.853  12.597
  122        0.332   6.411   5.858  12.601
  123        0.332   6.411   5.859  12.602
  124        0.333   6.411   5.854  12.597
  125        0.333   6.414   5.871  12.617
  126        0.332   6.413   5.868  12.613
  127        0.333   6.415   5.869  12.617
  128        0.333   6.415   5.872  12.620
  129        0.354   0.447   0.000   0.801
  130        0.353   0.447   0.000   0.800
  131        0.353   0.447   0.000   0.800
  132        0.353   0.447   0.000   0.800
  133        0.354   0.448   0.000   0.802
  134        0.353   0.447   0.000   0.800
  135        0.353   0.447   0.000   0.800
  136        0.353   0.446   0.000   0.799
  137        0.351   0.439   0.000   0.790
  138        0.351   0.439   0.000   0.789
  139        0.351   0.440   0.000   0.790
  140        0.351   0.439   0.000   0.790
  141        0.351   0.438   0.000   0.789
  142        0.350   0.437   0.000   0.787
  143        0.351   0.439   0.000   0.789
  144        0.351   0.440   0.000   0.791
  145        0.353   0.444   0.000   0.797
  146        0.353   0.446   0.000   0.799
  147        0.353   0.445   0.000   0.797
  148        0.353   0.446   0.000   0.799
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.352   0.444   0.000   0.796
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.447   0.000   0.800
  155        0.353   0.447   0.000   0.800
  156        0.354   0.448   0.000   0.802
  157        0.354   0.448   0.000   0.802
  158        0.353   0.447   0.000   0.800
  159        1.548   3.414   0.000   4.962
  160        1.548   3.414   0.000   4.962
  161        1.548   3.415   0.000   4.963
  162        1.548   3.414   0.000   4.962
  163        1.548   3.415   0.000   4.963
  164        1.548   3.415   0.000   4.963
  165        1.548   3.416   0.000   4.964
  166        1.548   3.417   0.000   4.965
  167        1.553   3.427   0.000   4.980
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.980
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.430   0.000   4.984
  174        1.553   3.428   0.000   4.981
  175        1.570   3.445   0.000   5.014
  176        1.571   3.447   0.000   5.017
  177        1.570   3.446   0.000   5.016
  178        1.570   3.447   0.000   5.017
  179        1.569   3.446   0.000   5.015
  180        1.570   3.447   0.000   5.018
  181        1.569   3.448   0.000   5.017
  182        1.571   3.447   0.000   5.018
  183        1.557   3.517   0.000   5.074
  184        1.558   3.521   0.000   5.079
  185        1.557   3.520   0.000   5.077
  186        1.558   3.522   0.000   5.079
  187        1.558   3.521   0.000   5.078
  188        1.558   3.522   0.000   5.080
  189        1.558   3.522   0.000   5.080
  190        1.558   3.522   0.000   5.080
  191        1.562   3.452   0.000   5.014
  192        1.561   3.447   0.000   5.008
  193        1.562   3.451   0.000   5.013
  194        1.562   3.451   0.000   5.013
  195        1.562   3.451   0.000   5.013
  196        1.562   3.451   0.000   5.013
  197        1.562   3.452   0.000   5.014
  198        1.562   3.450   0.000   5.012
  199        1.556   3.517   0.000   5.074
  200        1.556   3.513   0.000   5.069
  201        1.557   3.517   0.000   5.074
  202        1.556   3.517   0.000   5.073
  203        1.557   3.517   0.000   5.074
  204        1.556   3.516   0.000   5.072
  205        1.556   3.517   0.000   5.074
  206        1.557   3.517   0.000   5.074
  207        1.558   3.519   0.000   5.077
  208        1.557   3.517   0.000   5.075
  209        1.558   3.519   0.000   5.076
  210        1.558   3.521   0.000   5.079
  211        1.558   3.521   0.000   5.079
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.080
  214        1.558   3.520   0.000   5.078
  215        1.570   3.476   0.000   5.045
  216        1.557   3.519   0.000   5.077
  217        1.570   3.476   0.000   5.046
  218        1.557   3.521   0.000   5.078
  219        1.557   3.522   0.000   5.080
  220        1.557   3.522   0.000   5.080
  221        1.557   3.523   0.000   5.080
  222        1.557   3.520   0.000   5.078
  223        1.556   3.517   0.000   5.073
  224        1.556   3.516   0.000   5.072
  225        1.556   3.516   0.000   5.072
  226        1.556   3.516   0.000   5.072
  227        1.556   3.514   0.000   5.071
  228        1.556   3.515   0.000   5.071
  229        1.556   3.514   0.000   5.070
  230        1.556   3.516   0.000   5.072
  231        1.556   3.517   0.000   5.074
  232        1.557   3.517   0.000   5.074
  233        1.557   3.519   0.000   5.076
  234        1.556   3.517   0.000   5.073
  235        1.569   3.475   0.000   5.045
  236        1.556   3.516   0.000   5.072
  237        1.569   3.476   0.000   5.045
  238        1.557   3.518   0.000   5.074
  239        1.570   3.446   0.000   5.016
  240        1.563   3.453   0.000   5.016
  241        1.563   3.454   0.000   5.017
  242        1.571   3.447   0.000   5.017
  243        1.563   3.454   0.000   5.017
  244        1.571   3.448   0.000   5.018
  245        1.570   3.447   0.000   5.017
  246        1.563   3.456   0.000   5.019
  247        1.557   3.524   0.000   5.081
  248        1.557   3.523   0.000   5.080
  249        1.557   3.524   0.000   5.082
  250        1.557   3.523   0.000   5.081
  251        1.558   3.524   0.000   5.082
  252        1.557   3.523   0.000   5.081
  253        1.557   3.523   0.000   5.080
  254        1.557   3.523   0.000   5.081
  255        1.567   3.446   0.000   5.013
  256        1.561   3.453   0.000   5.014
  257        1.561   3.452   0.000   5.014
  258        1.567   3.445   0.000   5.012
  259        1.561   3.453   0.000   5.015
  260        1.567   3.446   0.000   5.013
  261        1.567   3.448   0.000   5.015
  262        1.561   3.453   0.000   5.015
  263        1.556   3.518   0.000   5.075
  264        1.556   3.517   0.000   5.073
  265        1.556   3.519   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.518   0.000   5.075
  269        1.557   3.519   0.000   5.076
  270        1.557   3.517   0.000   5.074
  271        1.557   3.524   0.000   5.081
  272        1.557   3.523   0.000   5.080
  273        1.557   3.522   0.000   5.079
  274        1.557   3.524   0.000   5.081
  275        1.557   3.522   0.000   5.079
  276        1.557   3.523   0.000   5.080
  277        1.557   3.523   0.000   5.080
  278        1.557   3.523   0.000   5.080
  279        1.562   3.448   0.000   5.010
  280        1.557   3.456   0.000   5.013
  281        1.557   3.454   0.000   5.011
  282        1.562   3.448   0.000   5.010
  283        1.557   3.455   0.000   5.013
  284        1.562   3.449   0.000   5.011
  285        1.563   3.451   0.000   5.013
  286        1.557   3.456   0.000   5.013
  287        1.568   3.439   0.000   5.007
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.441   0.000   5.009
  291        1.567   3.439   0.000   5.006
  292        1.568   3.440   0.000   5.009
  293        1.567   3.438   0.000   5.005
  294        1.568   3.439   0.000   5.007
  295        1.556   3.512   0.000   5.068
  296        1.557   3.513   0.000   5.069
  297        1.556   3.512   0.000   5.068
  298        1.557   3.513   0.000   5.071
  299        1.557   3.512   0.000   5.069
  300        1.557   3.513   0.000   5.070
  301        1.557   3.512   0.000   5.070
  302        1.557   3.513   0.000   5.070
  303        1.557   3.522   0.000   5.079
  304        1.557   3.522   0.000   5.079
  305        1.557   3.521   0.000   5.078
  306        1.557   3.523   0.000   5.080
  307        1.557   3.526   0.000   5.083
  308        1.557   3.524   0.000   5.081
  309        1.557   3.526   0.000   5.083
  310        1.557   3.522   0.000   5.079
  311        1.557   3.454   0.000   5.010
  312        1.557   3.451   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.010
  315        1.557   3.453   0.000   5.009
  316        1.557   3.455   0.000   5.011
  317        1.557   3.455   0.000   5.012
  318        1.557   3.452   0.000   5.009
  319        1.568   3.444   0.000   5.011
  320        1.569   3.441   0.000   5.010
  321        1.568   3.445   0.000   5.014
  322        1.568   3.441   0.000   5.009
  323        1.569   3.443   0.000   5.012
  324        1.568   3.442   0.000   5.010
  325        1.569   3.443   0.000   5.011
  326        1.569   3.441   0.000   5.010
  327        1.557   3.513   0.000   5.070
  328        1.557   3.509   0.000   5.066
  329        1.557   3.513   0.000   5.070
  330        1.557   3.510   0.000   5.067
  331        1.557   3.514   0.000   5.071
  332        1.557   3.514   0.000   5.071
  333        1.557   3.513   0.000   5.070
  334        1.557   3.514   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.523   0.000   5.080
  337        1.570   3.480   0.000   5.050
  338        1.557   3.523   0.000   5.080
  339        1.557   3.522   0.000   5.079
  340        1.557   3.523   0.000   5.080
  341        1.557   3.522   0.000   5.080
  342        1.557   3.523   0.000   5.081
  343        1.552   3.512   0.000   5.063
  344        1.552   3.510   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.064
  347        1.552   3.511   0.000   5.063
  348        1.551   3.510   0.000   5.062
  349        1.552   3.514   0.000   5.065
  350        1.552   3.514   0.000   5.065
  351        1.557   3.510   0.000   5.067
  352        1.556   3.507   0.000   5.063
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.510   0.000   5.067
  357        1.557   3.511   0.000   5.069
  358        1.557   3.510   0.000   5.067
  359        1.557   3.512   0.000   5.068
  360        1.557   3.513   0.000   5.070
  361        1.557   3.513   0.000   5.070
  362        1.557   3.513   0.000   5.069
  363        1.569   3.469   0.000   5.038
  364        1.557   3.513   0.000   5.070
  365        1.569   3.471   0.000   5.040
  366        1.557   3.514   0.000   5.071
  367        2.261   6.288   2.004  10.554
  368        2.262   6.290   2.009  10.561
--------------------------------------------------
tot        475.5051538.397 393.3512407.253
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.002  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.002
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.001  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.002
   19        0.000   0.000   0.001   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.002
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.002   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.006
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.000  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.009  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.009  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.712   3.796
   66        0.014   0.069   3.722   3.805
   67        0.014   0.070   3.715   3.799
   68        0.014   0.070   3.717   3.800
   69        0.014   0.070   3.715   3.799
   70        0.016   0.066   3.648   3.730
   71        0.014   0.070   3.712   3.795
   72        0.016   0.067   3.645   3.728
   73        0.019   0.071   3.724   3.815
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.664   3.749
   76        0.017   0.076   3.814   3.907
   77        0.015   0.071   3.736   3.822
   78        0.017   0.077   3.819   3.913
   79        0.017   0.076   3.815   3.908
   80        0.015   0.071   3.737   3.823
   81        0.016   0.067   3.674   3.758
   82        0.014   0.070   3.730   3.815
   83        0.014   0.071   3.731   3.816
   84        0.014   0.071   3.730   3.814
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.627   3.705
   87        0.012   0.066   3.630   3.708
   88        0.016   0.073   3.721   3.810
   89        0.012   0.067   3.617   3.696
   90        0.016   0.074   3.719   3.808
   91        0.015   0.073   3.709   3.797
   92        0.012   0.066   3.625   3.703
   93        0.015   0.069   3.618   3.702
   94        0.015   0.068   3.615   3.698
   95        0.016   0.066   3.573   3.655
   96        0.015   0.068   3.609   3.692
   97       -0.017  -0.078  -3.820  -3.916
   98       -0.020  -0.073  -3.745  -3.837
   99       -0.017  -0.078  -3.822  -3.917
  100       -0.019  -0.074  -3.738  -3.831
  101       -0.017  -0.078  -3.822  -3.918
  102       -0.017  -0.078  -3.822  -3.917
  103       -0.017  -0.078  -3.821  -3.916
  104       -0.017  -0.078  -3.821  -3.917
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.068  -3.686  -3.771
  107       -0.014  -0.070  -3.724  -3.809
  108       -0.014  -0.070  -3.723  -3.807
  109       -0.015  -0.070  -3.718  -3.803
  110       -0.019  -0.076  -3.811  -3.906
  111       -0.019  -0.077  -3.808  -3.904
  112       -0.015  -0.070  -3.715  -3.800
  113       -0.019  -0.077  -3.810  -3.905
  114       -0.015  -0.071  -3.712  -3.797
  115       -0.015  -0.071  -3.716  -3.802
  116       -0.019  -0.077  -3.813  -3.909
  117       -0.015  -0.067  -3.601  -3.683
  118       -0.015  -0.067  -3.620  -3.703
  119       -0.015  -0.068  -3.626  -3.709
  120       -0.015  -0.067  -3.596  -3.678
  121       -0.015  -0.068  -3.624  -3.708
  122       -0.015  -0.068  -3.598  -3.681
  123       -0.015  -0.067  -3.600  -3.683
  124       -0.015  -0.068  -3.617  -3.701
  125       -0.012  -0.063  -3.548  -3.624
  126       -0.012  -0.063  -3.553  -3.628
  127       -0.012  -0.063  -3.551  -3.626
  128       -0.013  -0.063  -3.535  -3.611
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.001
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.001   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.001
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.001
  151        0.001   0.001   0.000   0.001
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000  -0.000
  158       -0.000   0.000   0.000  -0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.015   0.000   0.015
  176       -0.000   0.014   0.000   0.014
  177        0.000   0.021   0.000   0.021
  178       -0.000   0.007   0.000   0.007
  179       -0.000   0.017   0.000   0.017
  180       -0.000   0.010   0.000   0.010
  181       -0.001   0.011   0.000   0.010
  182       -0.000   0.016   0.000   0.016
  183       -0.006  -0.160   0.000  -0.166
  184       -0.007  -0.170   0.000  -0.177
  185       -0.006  -0.161   0.000  -0.167
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.168   0.000  -0.175
  188       -0.007  -0.169   0.000  -0.176
  189       -0.007  -0.168   0.000  -0.175
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.317
  192       -0.012  -0.304   0.000  -0.316
  193       -0.013  -0.308   0.000  -0.321
  194       -0.012  -0.300   0.000  -0.312
  195       -0.013  -0.309   0.000  -0.322
  196       -0.012  -0.307   0.000  -0.319
  197       -0.012  -0.305   0.000  -0.318
  198       -0.013  -0.311   0.000  -0.323
  199        0.007   0.158   0.000   0.165
  200        0.007   0.161   0.000   0.168
  201        0.007   0.161   0.000   0.168
  202        0.007   0.158   0.000   0.165
  203        0.007   0.162   0.000   0.168
  204        0.006   0.155   0.000   0.162
  205        0.007   0.159   0.000   0.165
  206        0.006   0.160   0.000   0.166
  207        0.007   0.168   0.000   0.175
  208        0.007   0.164   0.000   0.171
  209        0.006   0.166   0.000   0.172
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.176   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.165   0.000   0.171
  215        0.006   0.098   0.000   0.104
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.091   0.000  -0.097
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.152   0.000  -0.158
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.154   0.000  -0.161
  224        0.006   0.151   0.000   0.157
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.154   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.152   0.000  -0.159
  229       -0.006  -0.160   0.000  -0.167
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.159
  232        0.006   0.160   0.000   0.166
  233        0.006   0.158   0.000   0.165
  234        0.006   0.152   0.000   0.159
  235        0.006   0.090   0.000   0.096
  236        0.006   0.154   0.000   0.160
  237        0.006   0.090   0.000   0.096
  238        0.006   0.159   0.000   0.166
  239       -0.000  -0.005   0.000  -0.006
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242        0.000  -0.003   0.000  -0.003
  243       -0.013  -0.319   0.000  -0.332
  244       -0.000  -0.004   0.000  -0.004
  245       -0.000  -0.005   0.000  -0.005
  246       -0.013  -0.319   0.000  -0.332
  247        0.007   0.154   0.000   0.161
  248        0.006   0.152   0.000   0.159
  249        0.006   0.148   0.000   0.154
  250        0.007   0.160   0.000   0.166
  251        0.006   0.156   0.000   0.162
  252        0.007   0.161   0.000   0.167
  253        0.007   0.160   0.000   0.166
  254        0.006   0.153   0.000   0.159
  255        0.000   0.007   0.000   0.008
  256        0.013   0.303   0.000   0.316
  257        0.012   0.303   0.000   0.316
  258        0.000   0.004   0.000   0.004
  259        0.012   0.292   0.000   0.304
  260        0.000   0.001   0.000   0.001
  261        0.000   0.001   0.000   0.001
  262        0.012   0.303   0.000   0.315
  263       -0.007  -0.159   0.000  -0.166
  264       -0.006  -0.151   0.000  -0.157
  265       -0.006  -0.148   0.000  -0.154
  266       -0.007  -0.161   0.000  -0.168
  267       -0.006  -0.152   0.000  -0.158
  268       -0.007  -0.164   0.000  -0.170
  269       -0.007  -0.161   0.000  -0.168
  270       -0.006  -0.154   0.000  -0.160
  271        0.007   0.160   0.000   0.166
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.154   0.000  -0.161
  276        0.007   0.158   0.000   0.165
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.154   0.000  -0.161
  279        0.001   0.023   0.000   0.024
  280        0.013   0.305   0.000   0.318
  281        0.013   0.306   0.000   0.318
  282        0.001   0.025   0.000   0.025
  283        0.012   0.295   0.000   0.306
  284        0.001   0.025   0.000   0.025
  285        0.000   0.027   0.000   0.027
  286        0.013   0.301   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.014   0.000   0.014
  289        0.000   0.014   0.000   0.014
  290       -0.001  -0.007   0.000  -0.008
  291       -0.000   0.015   0.000   0.015
  292       -0.001  -0.011   0.000  -0.012
  293       -0.001  -0.040   0.000  -0.040
  294        0.000   0.017   0.000   0.017
  295        0.005   0.141   0.000   0.147
  296        0.006   0.157   0.000   0.163
  297        0.006   0.149   0.000   0.155
  298        0.006   0.159   0.000   0.166
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.159   0.000   0.165
  302        0.006   0.157   0.000   0.163
  303        0.006   0.152   0.000   0.158
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.151   0.000   0.157
  307        0.006   0.144   0.000   0.151
  308        0.006   0.150   0.000   0.157
  309        0.006   0.147   0.000   0.153
  310        0.006   0.146   0.000   0.152
  311       -0.012  -0.296   0.000  -0.308
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.291   0.000  -0.304
  317       -0.012  -0.294   0.000  -0.306
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.005   0.000   0.005
  320        0.001   0.012   0.000   0.013
  321        0.001   0.019   0.000   0.020
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.010   0.000   0.011
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.002   0.000  -0.002
  326        0.001   0.011   0.000   0.012
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.158   0.000  -0.164
  329       -0.007  -0.162   0.000  -0.168
  330       -0.006  -0.148   0.000  -0.154
  331       -0.006  -0.162   0.000  -0.168
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.161   0.000  -0.167
  335       -0.006  -0.081   0.000  -0.087
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.163
  339       -0.007  -0.162   0.000  -0.169
  340       -0.006  -0.157   0.000  -0.163
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.162   0.000  -0.169
  343        0.005   0.138   0.000   0.144
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.157
  346        0.005   0.138   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.138   0.000   0.143
  349        0.005   0.134   0.000   0.140
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.161   0.000  -0.168
  353       -0.007  -0.165   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.168   0.000  -0.175
  356       -0.007  -0.167   0.000  -0.174
  357       -0.007  -0.167   0.000  -0.173
  358       -0.007  -0.170   0.000  -0.176
  359        0.007   0.158   0.000   0.164
  360        0.007   0.159   0.000   0.166
  361        0.007   0.158   0.000   0.165
  362        0.007   0.159   0.000   0.166
  363        0.006   0.092   0.000   0.098
  364        0.007   0.159   0.000   0.165
  365        0.006   0.087   0.000   0.093
  366        0.007   0.159   0.000   0.166
  367        0.003   0.005   0.047   0.054
  368       -0.000  -0.000  -0.002  -0.003
--------------------------------------------------
tot         -0.002   0.005  -0.139  -0.135
 
    FORLOC:  cpu time    0.4819: real time    0.4843
    FORNL :  cpu time  764.2998: real time  764.3343
    STRESS:  cpu time  911.0365: real time  911.1653
    FORCOR:  cpu time    1.3298: real time    1.3341
    OFIELD:  cpu time    0.0010: real time    0.0024

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9112.06940  9112.06940  9112.06940
  Ewald  -56411.53051-56538.12473-57133.76509  -745.01451  -479.86350  -728.03995
  Hartree 41576.33015 41515.97323 40984.29672  -427.66035  -398.09459  -500.63830
  E(xc)  -15304.16836-15305.19010-15304.61922    -1.12881    -0.60370    -0.99434
  Local  -27307.16416-27120.11672-26007.41953  1162.17958   882.72502  1225.84718
  n-local -8773.23860 -8777.50188 -8773.61274     0.23147     3.24709     2.06434
  augment 12414.76517 12412.46314 12420.02244     1.07631    -1.53284    -1.62635
  Kinetic 44694.38788 44701.52509 44703.54931    10.15537    -5.93000     3.24557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.45097     1.09743     0.52129    -0.16095    -0.05252    -0.14185
  in kB       0.40065     0.30303     0.14394    -0.04444    -0.01450    -0.03917
  external pressure =        0.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5802.37
      direct lattice vectors                 reciprocal lattice vectors
    17.981639430 -0.076367575 -0.099982503     0.055615036  0.000240078  0.000312038
    -0.076653795 17.931097875 -0.133799049     0.000239185  0.055773166  0.000416793
    -0.100400192 -0.134065566 17.997610683     0.000310738  0.000415966  0.055567763

  length of vectors
    17.982079554 17.931760900 17.998390041     0.055616430  0.055775236  0.055570189


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.620E+02 0.106E+03   -.157E+03 -.614E+02 -.105E+03   -.214E+01 -.675E+00 -.430E+00
   0.155E+03 0.544E+02 0.988E+02   -.153E+03 -.540E+02 -.969E+02   -.194E+01 -.401E+00 -.202E+01
   0.155E+03 0.598E+02 0.111E+03   -.153E+03 -.593E+02 -.109E+03   -.173E+01 -.480E+00 -.212E+01
   0.159E+03 0.666E+02 0.933E+02   -.157E+03 -.658E+02 -.928E+02   -.222E+01 -.811E+00 -.437E+00
   0.148E+03 0.559E+02 0.128E+03   -.146E+03 -.558E+02 -.126E+03   -.178E+01 -.137E+00 -.244E+01
   0.155E+03 0.677E+02 0.730E+02   -.153E+03 -.668E+02 -.723E+02   -.246E+01 -.897E+00 -.751E+00
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   0.203E+03 0.691E+00 -.207E+02   -.210E+03 -.444E+00 0.213E+02   0.693E+01 -.233E+00 -.753E+00
   0.203E+03 0.142E+01 -.112E+02   -.210E+03 -.931E+00 0.120E+02   0.704E+01 -.510E+00 -.792E+00
   0.207E+03 0.760E+01 -.246E+02   -.214E+03 -.726E+01 0.253E+02   0.678E+01 -.374E+00 -.702E+00
   0.189E+03 0.114E+01 -.763E+01   -.196E+03 -.765E+00 0.852E+01   0.691E+01 -.408E+00 -.896E+00
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   -.250E+03 0.881E+01 0.236E+02   0.261E+03 -.770E+01 -.237E+02   -.103E+02 -.110E+01 0.161E+00
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   -.136E+03 0.159E+03 0.103E+03   0.147E+03 -.157E+03 -.994E+02   -.112E+02 -.135E+01 -.324E+01
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   -.152E+03 0.154E+03 0.101E+03   0.163E+03 -.153E+03 -.978E+02   -.112E+02 -.138E+01 -.324E+01
   -.154E+03 0.154E+03 0.840E+02   0.165E+03 -.153E+03 -.806E+02   -.110E+02 -.164E+01 -.351E+01
   0.508E+02 0.169E+03 0.639E+01   -.550E+02 -.177E+03 -.505E+01   0.414E+01 0.854E+01 -.134E+01
   -.949E+02 0.676E+02 0.149E+03   0.910E+02 -.771E+02 -.149E+03   0.388E+01 0.947E+01 -.341E+00
   0.518E+02 0.168E+03 0.862E+01   -.561E+02 -.176E+03 -.725E+01   0.438E+01 0.858E+01 -.139E+01
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   -.247E+02 -.217E+03 -.160E+02   0.281E+02 0.227E+03 0.178E+02   -.351E+01 -.100E+02 -.188E+01
   0.116E+03 -.117E+03 0.125E+03   -.113E+03 0.129E+03 -.124E+03   -.297E+01 -.111E+02 -.120E+01
   -.251E+02 -.226E+03 -.159E+02   0.285E+02 0.236E+03 0.179E+02   -.335E+01 -.101E+02 -.200E+01
   0.116E+03 -.120E+03 0.126E+03   -.113E+03 0.132E+03 -.124E+03   -.301E+01 -.110E+02 -.121E+01
   0.370E+02 -.292E+02 -.658E+01   -.373E+02 0.293E+02 0.666E+01   0.119E+00 -.647E-01 -.695E-01
   0.331E+02 -.379E+02 0.794E+00   -.333E+02 0.380E+02 -.715E+00   0.180E+00 -.818E-01 -.121E+00
 -----------------------------------------------------------------------------------------------
   0.690E+02 0.336E+02 0.299E+02   0.462E-11 0.300E-11 0.376E-12   -.697E+02 -.334E+02 -.296E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34573      1.40334      1.35898         0.082714     -0.017906      0.036162
      1.28341      1.33384     10.37331         0.045339      0.006324     -0.088842
      1.30171     10.37088      1.29608         0.002320      0.001508      0.005674
      1.25409     10.30356     10.29793         0.004113     -0.003670     -0.013440
     10.34274      1.36160      1.29813        -0.037968     -0.012667      0.011850
     10.29948      1.29243     10.32712        -0.116568      0.028655     -0.025622
     10.30708     10.32629      1.22830        -0.014213     -0.003007      0.028078
     10.25319     10.26555     10.26105        -0.020321      0.019854     -0.038879
      7.64083      7.65085      1.27411        -0.017149      0.004573      0.004229
      7.60112      7.59481     10.31729        -0.016650     -0.029653     -0.020164
      7.60695     16.61713      1.20858        -0.065710      0.028767      0.033828
      7.55717     16.53768     10.24568        -0.036551     -0.018890     -0.032151
     16.63878      7.61340      1.24118         0.038518      0.003051      0.013166
     16.58732      7.54224     10.24951         0.022973      0.032150     -0.003754
     16.59960     16.56713      1.17409         0.031286      0.009373      0.029559
     16.55540     16.50636     10.18325         0.061066     -0.049209     -0.043693
      7.66571      1.22453      7.60740        -0.087421      0.015876     -0.014595
      7.64874      1.22817     16.60736        -0.058978      0.019390      0.059209
      7.63657     10.19702      7.54488        -0.020531     -0.000593     -0.024625
      7.60874     10.19382     16.54018        -0.020792      0.002904      0.028828
     16.69291      1.25716      7.55592         0.077125     -0.016844     -0.077685
     16.63668      1.19055     16.55734         0.006177     -0.002316      0.092711
     16.64736     10.22219      7.49079         0.010418      0.015169     -0.014209
     16.60152     10.15427     16.48890         0.014970      0.003602      0.020600
      1.33548      7.60395      7.68718         0.035708     -0.001180     -0.011666
      1.28930      7.53275     16.68875         0.028703     -0.002534      0.032345
      1.29525     16.56148      7.61900         0.046244     -0.008599     -0.054769
      1.25648     16.49779     16.62181         0.044101     -0.008283      0.112021
     10.36796      7.63946      7.64282        -0.001393      0.022787      0.004572
     10.29187      7.49720     16.64121        -0.009036      0.003155      0.035434
     10.33265     16.59305      7.58255        -0.024987     -0.025758     -0.047803
     10.24761     16.45471     16.57053        -0.022475     -0.010928      0.054604
      5.71696      5.79645      5.77395        -0.011400      0.006308      0.007367
      5.72928      5.71331     14.79135         0.014370      0.004574      0.012182
      5.66661     14.75915      5.71328        -0.012226      0.041793     -0.043588
      5.69551     14.66875     14.72554         0.025535     -0.014971      0.020242
     14.77662      5.74622      5.73358         0.011762      0.028279     -0.050189
     14.72598      5.66942     14.74329         0.004880      0.029349      0.021846
     14.74437     14.69866      5.67161         0.005720     -0.012715     -0.035485
     14.68281     14.63642     14.67108         0.011223     -0.032488      0.020489
      3.04951      3.11861      5.77494         0.028070     -0.031620     -0.026533
      3.00590      3.05463     14.78173         0.067373      0.063496      0.075796
      3.01095     12.09036      5.70802         0.011520      0.013696     -0.013767
      2.97088     12.02627     14.71546         0.014898     -0.010635      0.020080
     12.13364      3.06499      5.71830        -0.020482      0.016403     -0.046212
     12.01093      3.01891     14.73322        -0.031071      0.045413      0.046917
     12.09218     12.03247      5.65511        -0.018431     -0.004153      0.000089
     11.96973     11.98633     14.66470        -0.016892     -0.003694      0.003011
      3.11327      5.72417      3.02829         0.031221     -0.016258     -0.015702
      3.06594      5.66325     12.05117         0.045859      0.018088     -0.023600
      3.07612     14.69109      2.96889         0.028823      0.060188     -0.016517
      3.03127     14.61667     11.97523         0.046153     -0.043057     -0.021097
     12.13550      5.69149      2.98773        -0.014668     -0.026023     -0.020297
     12.08014      5.62976     12.00483        -0.022707      0.056564      0.016113
     12.09594     14.64584      2.91430        -0.007695     -0.010515      0.008490
     12.03593     14.59242     11.94060        -0.022882     -0.087249     -0.002781
      5.80717      3.06089      3.13221        -0.020977     -0.049537     -0.039498
      5.76269      2.97681     12.17177         0.030102      0.009535     -0.021140
      5.77001     12.02555      3.07550         0.026998      0.015118      0.016123
      5.72689     11.95735     12.09442         0.019479     -0.017699      0.017227
     14.81355      3.01679      3.09194         0.033690     -0.008352     -0.011329
     14.75741      2.95451     12.09517         0.014581      0.090185      0.065173
     14.77362     11.98808      3.02101         0.016391      0.010334      0.005129
     14.71701     11.91726     12.03537         0.007547     -0.027178      0.016824
      2.07441      4.30439     17.94808         0.074928     -0.040126      0.062097
      2.11557      4.37478      8.94915         0.074945      0.010966     -0.044035
      2.03619     13.27064     17.87982         0.022242     -0.009190      0.043938
      2.08417     13.33842      8.88449         0.024612     -0.022324     -0.050353
     11.07273      4.26981     17.89701        -0.050373     -0.008321      0.022645
     11.16402      4.31393      8.94634        -0.104699      0.090573     -0.024250
     11.03455     13.22780     17.83074        -0.035463     -0.017001      0.067942
     11.12168     13.27537      8.87817        -0.048709     -0.007536     -0.037014
      8.93287      2.12716      4.31273        -0.047020     -0.058310     -0.062610
      8.90907      2.08577     13.37268        -0.087616      0.040694     -0.016132
      8.90738     11.08204      4.24329         0.010785     -0.022214      0.009625
      8.85655     11.06736     13.30770        -0.028290     -0.014329     -0.017896
     17.93818      2.11726      4.30801         0.095233     -0.062661     -0.039930
     17.87697      2.06165     13.32378        -0.023904      0.072571      0.031160
     17.88490     11.09760      4.25149         0.026301     -0.032438     -0.036676
     17.84958     11.02005     13.24861         0.015221     -0.039114     -0.003155
      8.97189      6.67016      4.34988        -0.069348      0.013743      0.030436
      8.85894     15.51554     13.34635        -0.016412     -0.033338      0.035315
     17.87613      6.51755     13.36115         0.056407      0.068015      0.032219
     -0.09108     15.62300      4.38773         0.099199      0.035585     -0.025952
      4.44568      8.91037      6.65265        -0.008198      0.018542     -0.027933
      4.38890      8.84467     15.64489        -0.009294      0.014999      0.033151
      4.46568     -0.06229      6.69905        -0.020859      0.049232     -0.086786
      4.44000     -0.13568     15.72448         0.078489      0.052844      0.185647
     13.44139      8.87115      6.58812        -0.023928      0.029227     -0.019230
     13.39777      8.79595     15.60869        -0.017065      0.035683      0.041329
     13.41927     17.82006      6.54045         0.007406     -0.075363     -0.113718
     13.42224     -0.16397     15.65900        -0.034832      0.000318      0.120075
      2.04476     17.79995     13.31710         0.062043     -0.043775      0.014617
      2.13295      8.90276      4.37032         0.009709      0.005565     -0.002554
     11.10208     17.82274      4.25469        -0.084768     -0.037406     -0.033326
     11.08701      8.80299     13.33272        -0.056466      0.025480      0.011266
      6.74216      4.47189     -0.05697        -0.055158     -0.035540      0.041966
      6.65188      4.42217      8.99331         0.005459     -0.040904     -0.031816
      6.70451     13.43479     -0.12147         0.002113      0.006330      0.092626
      6.61256     13.38502      8.92258         0.011721     -0.020426     -0.029535
     15.73241      4.43365     -0.10456         0.003631      0.023879      0.074925
     15.68032      4.36566      8.89191         0.045651      0.081957     -0.036630
     15.69064     13.39417     -0.17346         0.011854      0.009760      0.017050
     15.64251     13.32647      8.82954         0.001667     -0.048077     -0.012884
      8.89743      6.55596     13.41468         0.001555      0.012119      0.014952
      8.92314     15.61930      4.28786        -0.042569      0.006484      0.019538
     17.92268      6.58161      4.34841         0.071199      0.025700     -0.010867
     17.83830     15.47855     13.28888        -0.007196     -0.104575      0.027312
      4.38928      8.90952      2.13706        -0.024387      0.019600      0.030052
      4.34747      8.85779     11.13569         0.026858     -0.029642     -0.040873
      4.36034     17.88163      2.05784        -0.015257      0.060039      0.020123
      4.29460     17.79423     11.08386         0.072212     -0.002039     -0.107768
     13.39731      8.88322      2.07651        -0.031393      0.014402      0.015256
     13.33335      8.80711     11.09156        -0.042152      0.034754     -0.027500
     13.34659     17.83145      2.02022        -0.042149     -0.017525      0.020264
     13.30977     17.77840     11.01443        -0.023737     -0.088618     -0.000879
      4.43017      2.18133     -0.03686         0.012199     -0.054025      0.168342
      4.36183      2.09909      8.96615         0.010984      0.040324      0.010902
      4.39167     11.14756     -0.10281        -0.000142      0.003002      0.064222
      4.33622     11.08191      8.89622        -0.012545      0.000671      0.020923
     13.42527      2.14347     -0.08555        -0.022608      0.002314      0.067912
     13.38358      2.07262      8.91708        -0.072337      0.043165     -0.077894
     13.38623     11.10714     -0.14951         0.003342      0.004168      0.036035
     13.33799     11.03790      8.84608        -0.079978      0.020018      0.000240
      2.15674     -0.02633      4.44717         0.092812      0.002941     -0.092044
      2.06958      8.88172     13.39426         0.014233     -0.001817      0.008187
     11.11303     -0.12977     13.41006        -0.123634     -0.008986      0.084019
     11.12769      8.90699      4.33078        -0.088509      0.046807     -0.015596
      6.67312      8.90148      4.38050        -0.007533      0.016107      0.014599
      6.62548      8.82722     13.39505        -0.000928     -0.000397     -0.006388
      6.63209     17.85847      4.31300        -0.024928      0.026367      0.004106
      6.58920     17.78113     13.32707        -0.005092      0.008464     -0.005092
     15.66270      8.85566      4.33196         0.016096      0.002657      0.020567
     15.61370      8.78574     13.33925         0.002940      0.014924     -0.021466
     15.62990     17.81441      4.26406        -0.000899     -0.004730      0.002489
     15.57622     17.74947     13.27182        -0.010113      0.016049      0.010904
     -0.01316      4.43265      2.18919         0.015219     -0.028169      0.000855
     -0.06808      4.36735     11.19392         0.020953     -0.007817     -0.006804
     -0.05421     13.39662      2.12074         0.028528     -0.000639     -0.001575
     -0.10286     13.32753     11.12605         0.008317     -0.010853     -0.008577
      8.98245      4.39708      2.13079        -0.020644     -0.017362      0.000076
      8.93864      4.32952     11.15820        -0.021265     -0.036199     -0.012910
      8.94651     13.35270      2.06530        -0.012340      0.013225      0.028634
      8.89536     13.29038     11.08372        -0.001532     -0.005119     -0.015275
      8.86613      4.33385     15.65707        -0.027041     -0.011242     -0.017993
      8.82716     13.29730     15.59096        -0.022403     -0.012160     -0.012909
     17.89623      4.36239      6.59768         0.013846     -0.007283      0.007626
     17.84886      4.29663     15.60672         0.009552      0.000503     -0.000611
     17.85959     13.32667      6.53681        -0.003610      0.006344      0.003577
     17.81147     13.25708     15.53799        -0.000407      0.018339     -0.011005
      4.42071      6.63573      8.90695         0.011443     -0.024618      0.008400
      4.37554      6.56483     17.90587        -0.000097     -0.025482     -0.013181
      4.38257     15.59414      8.83894         0.015906      0.002021     -0.036658
      4.33937     15.52048     17.84128         0.011288      0.022288      0.022107
     13.43117      6.60018      8.85698         0.002858     -0.017582      0.008664
     13.37160      6.52468     17.85968        -0.001395     -0.029737     -0.018758
     13.39500     15.55057      8.79562        -0.003893     -0.028483     -0.007977
     13.33151     15.48657     17.78789        -0.003833      0.004638     -0.012793
      0.16124      0.17475      0.15194         0.021666     -0.001413      0.033428
      0.10247      0.10158      9.14155         0.028505     -0.007247     -0.039478
      0.11617      9.13937      0.07705         0.015555     -0.006843     -0.005378
      0.06588      9.07782      9.08284         0.007862     -0.000646     -0.003119
      9.14926      0.13148      0.08671        -0.039154     -0.003744     -0.004205
      9.10881      0.06538      9.09839        -0.060439      0.007433     -0.017003
      9.11749      9.10367      0.03489        -0.044746     -0.004132     -0.016780
      9.06890      9.04436      9.01903        -0.035223     -0.000353     -0.005876
      4.42127      4.42241      4.44065         0.002182     -0.017123      0.005045
      4.39021      4.35092     13.46193         0.025220      0.000418     -0.014091
      4.39906     13.38349      4.38028         0.001148      0.018700     -0.010883
      4.34071     13.31906     13.38789         0.010806     -0.010370      0.002611
     13.44818      4.38448      4.39483         0.011295     -0.024687     -0.008514
     13.37521      4.31572     13.40361        -0.008741      0.023848      0.016127
     13.39223     13.34137      4.32904         0.003067      0.012965      0.003583
     13.34775     13.27535     13.33638        -0.003056     -0.013726     -0.001500
      3.19197      3.19039      8.03384         0.036909     -0.040819     -0.017345
      3.15987      3.13227     17.04265         0.058530     -0.059149      0.061039
      3.17147     12.17188      7.96776        -0.006528      0.007697     -0.000147
      3.12156     12.09482     16.96861        -0.002618     -0.008878      0.012330
     12.22130      3.16166      7.97965        -0.089466      0.072965     -0.043600
     12.15515      3.09302     16.98647        -0.024634     -0.015297      0.008837
     12.17035     12.11747      7.90158        -0.065554      0.038712      0.057939
     12.11798     12.05217     16.92523        -0.058568      0.031998      0.006646
      5.60257      5.64714      8.02021        -0.013860     -0.032271     -0.031411
      5.56339      5.58165     17.03568         0.010642     -0.023479      0.010757
      5.56642     14.60918      7.95480        -0.007662     -0.013107     -0.028519
      5.52662     14.53949     16.96737        -0.006450      0.007417      0.010565
     14.60472      5.61060      7.97740         0.004666      0.028040     -0.022867
     14.55426      5.54211     16.98376         0.009463     -0.022277     -0.008733
     14.56284     14.56046      7.91082         0.000140     -0.037833     -0.033852
     14.51192     14.50016     16.91450         0.001695     -0.009188     -0.009427
      5.66722      3.25451      0.92672        -0.039613     -0.041979      0.000330
      5.59248      3.17255      9.94537        -0.017509      0.002525      0.035091
      5.63145     12.21657      0.86431         0.011940      0.018664      0.020091
      5.55588     12.15001      9.88871        -0.009886      0.033539      0.026350
     14.65726      3.21707      0.88199         0.001384     -0.002891      0.014160
     14.60416      3.15170      9.88229         0.064293      0.085183      0.069442
     14.61636     12.17971      0.82088         0.001224      0.035509     -0.033169
     14.56462     12.10758      9.81577         0.002826      0.007561     -0.000855
      3.26688      5.73701      0.79051         0.004506     -0.006001     -0.005139
      3.20628      5.67685      9.78644         0.031523      0.008171     -0.033868
      3.22861     14.69594      0.72127         0.024791      0.049484      0.019211
      3.17756     14.63415      9.72607         0.001086      0.023012     -0.019408
     12.25944      5.70031      0.73960        -0.021197     -0.002362     -0.017038
     12.23053      5.64429      9.75745        -0.028047      0.023332     -0.020867
     12.22400     14.65901      0.67542        -0.029245      0.014988      0.003562
     12.19040     14.59347      9.68525        -0.032357     -0.069614     -0.042548
      8.03014      3.31331      3.16471         0.004223     -0.022821      0.009612
      7.99928      3.21740     12.17229        -0.017691     -0.001667     -0.019405
      8.00620     12.25839      3.10227         0.017407     -0.013941      0.008775
      7.95071     12.18814     12.09676        -0.002932     -0.012019     -0.017471
     17.03433      3.24572      3.10871         0.053370     -0.026539     -0.013819
     16.97592      3.18473     12.11574        -0.007044      0.051387     -0.044363
     16.98440     12.21889      3.03978         0.053250     -0.017951      0.016155
     16.94308     12.14367     12.04571         0.016512     -0.029048     -0.007251
      7.98705      5.58525      5.60675        -0.032949     -0.037418      0.029223
      7.97150      5.49239     14.66064        -0.002902     -0.003761      0.026344
      7.93972     14.53597      5.54875        -0.016656     -0.015297     -0.024374
      7.92938     14.44760     14.59131         0.002559      0.003616      0.013798
     17.00470      5.51844      5.59928         0.022053      0.002031     -0.009881
     16.95337      5.44860     14.60870         0.009409      0.028312      0.022648
     16.96694     14.47828      5.53578         0.023502      0.012022     -0.012805
     16.91776     14.41346     14.53957         0.023075     -0.009762      0.015534
      0.88907      5.58967      3.19639         0.041611     -0.019217      0.004377
      0.82840      5.52287     12.20456         0.055312      0.012340      0.002140
      0.84481     14.55157      3.13091         0.027426      0.018277      0.019243
      0.80030     14.48544     12.13201         0.033405     -0.032514      0.000465
      9.89322      5.54328      3.14842        -0.024256      0.009082      0.041743
      9.84775      5.48228     12.16254        -0.001362      0.006992      0.001204
      9.85902     14.49708      3.08712        -0.017466     -0.000298      0.043606
      9.79682     14.44482     12.08724         0.006483     -0.037453      0.001094
      0.81795      3.25170      5.72518         0.043658     -0.022906     -0.003065
      0.76492      3.18155     14.73694         0.041142      0.045234      0.085907
      0.77432     12.21536      5.66482         0.014236     -0.007333      0.006546
      0.73576     12.14900     14.66621         0.014712     -0.020519      0.018736
      9.87036      3.20538      5.63458        -0.033120      0.030001     -0.011767
      9.77262      3.14418     14.68793        -0.028415      0.007046      0.035356
      9.83010     12.15482      5.57616        -0.037018      0.006660     -0.031035
      9.72782     12.11042     14.61981        -0.018507     -0.016092      0.012096
      3.24286      7.97009      3.23421         0.017247      0.011584      0.001999
      3.18139      7.86677     12.24848         0.013709     -0.025321     -0.003277
      3.19901     16.88895      3.17418         0.052036      0.078350     -0.034262
      3.14548     16.86206     12.18180         0.086380     -0.045952     -0.072812
     12.23365      7.88388      3.19168        -0.027777      0.044948      0.037275
     12.18471      7.87489     12.18704        -0.006374      0.010388     -0.006231
     12.20406     16.88532      3.11682        -0.006404      0.024421      0.010144
     12.14168     16.79100     12.12640        -0.050825     -0.122982      0.032024
      5.70243      8.01700      5.56640         0.026079      0.007301     -0.003061
      5.65275      7.94989     14.58080         0.020247     -0.005515      0.022045
      5.66249     16.97692      5.50037        -0.003334      0.039822     -0.027498
      5.61258     16.89992     14.50968         0.032217     -0.013727      0.029219
     14.68728      7.97548      5.51544         0.028160      0.007289      0.008954
     14.63787      7.90272     14.52230         0.029077     -0.029145     -0.017925
     14.65693     16.92475      5.44648         0.011236      0.009231     -0.013220
     14.60415     16.87151     14.45863         0.022527     -0.024102      0.041120
      3.23515      0.86782      5.66760        -0.006746     -0.004619     -0.045686
      3.18263      0.84055     14.68862         0.062422      0.084482      0.094446
      3.19610      9.88288      5.60807         0.008535      0.004711     -0.002292
      3.14932      9.77241     14.61718         0.003458      0.009969      0.013628
     12.23228      0.86269      5.63889        -0.034614     -0.030614     -0.023893
     12.18305      0.76464     14.63316        -0.005000      0.044281      0.067482
     12.19480      9.79927      5.56135        -0.014291     -0.038937      0.022996
     12.14463      9.77591     14.57261        -0.025549      0.032851     -0.006484
      5.73137      0.82024      3.26307        -0.082549     -0.035221     -0.063104
      5.68028      0.72761     12.26961         0.023383      0.005367     -0.018542
      5.69514      9.78247      3.19168         0.005616      0.019552      0.008077
      5.64723      9.71636     12.20598         0.012294     -0.007749      0.003952
     14.72189      0.77085      3.21302         0.009216     -0.018451     -0.005074
     14.67184      0.71269     12.21963         0.101320      0.049123      0.114383
     14.68051      9.75416      3.15781        -0.050099     -0.013604     -0.036675
     14.63431      9.67028     12.14625         0.006339      0.001105      0.009892
      7.66827      7.72836      3.50188         0.032562     -0.007469      0.000565
      7.61691      7.63216     12.53693        -0.014943     -0.008193      0.008239
      7.61784     16.66646      3.44296        -0.031048     -0.001206     -0.019223
      7.57812     16.59009     12.46241        -0.018398     -0.014437      0.003072
     16.64196      7.65644      3.47116         0.018745     -0.013058      0.012066
     16.59886      7.59384     12.47339         0.008394      0.004374      0.018070
     16.61572     16.62286      3.39971         0.028159      0.001715     -0.009728
     16.55900     16.55267     12.41088         0.003471     -0.042578      0.011865
      1.16896      1.17964      3.40731         0.074943     -0.028819      0.001044
      1.10297      1.09674     12.37829         0.020815      0.005652     -0.135780
      1.11288     10.13498      3.29772         0.000558     -0.022797      0.010450
      1.07843     10.08128     12.34690         0.020014      0.006451     -0.005885
     10.14873      1.08704      3.28547        -0.089625     -0.060992     -0.016351
     10.11826      1.07021     12.36696        -0.067161      0.051355     -0.021036
     10.13678     10.08725      3.26435        -0.079947      0.027392      0.071936
     10.06657     10.02955     12.25517        -0.038086     -0.002022     -0.022718
      1.11918      7.73767      5.38686         0.036201      0.013009     -0.003317
      1.06442      7.68243     14.39698         0.000100      0.017704      0.009164
      1.07935     16.70811      5.32213         0.052138      0.052171     -0.021562
      1.03554     16.63100     14.32648        -0.019791     -0.062977      0.094105
     10.12257      7.72338      5.35381        -0.112009     -0.032648     -0.009634
     10.07738      7.63655     14.34770        -0.016762     -0.009832      0.007880
     10.07864     16.65847      5.28763        -0.035714     -0.020219     -0.025449
     10.02764     16.60380     14.27895        -0.034150     -0.016009      0.040348
      7.70867      1.09438      5.33947        -0.001935      0.009436     -0.011466
      7.65216      1.04208     14.33171        -0.022282      0.023513      0.022423
      7.67494     10.07182      5.27007         0.026263      0.044413     -0.023367
      7.61805     10.01253     14.26940        -0.004978      0.013826      0.008057
     16.68944      1.07277      5.27630         0.023328     -0.001327     -0.017550
     16.64232      1.00436     14.28419        -0.046730     -0.030482      0.072050
     16.64610     10.04051      5.21557         0.036890      0.025846      0.000598
     16.59711      9.97575     14.21402         0.009571      0.020341     -0.002968
      3.56540      7.60037      7.68579         0.039956     -0.028398     -0.049995
      3.51778      7.53315     16.69292         0.016567     -0.002935     -0.014074
      3.52740     16.55077      7.61158         0.022892     -0.016190     -0.057947
      3.48242     16.48896     16.62716         0.028543     -0.011038      0.045257
     12.57287      7.56557      7.64033        -0.009183     -0.004473     -0.009300
     12.51424      7.49313     16.64777        -0.004789     -0.003496     -0.034316
     12.53568     16.51197      7.57692         0.000630     -0.058330     -0.050299
     12.47365     16.45565     16.57457        -0.001125     -0.007163      0.002378
      3.34428      1.16266      1.18367         0.084727     -0.058896      0.034801
      3.28871      1.06778     10.18404         0.014742      0.013535     -0.091480
      3.31068     10.12537      1.11361         0.003230     -0.021314     -0.010013
      3.25250     10.06224     10.11542        -0.012325     -0.039343     -0.015559
     12.34824      1.11772      1.12688        -0.037335     -0.031690     -0.008991
     12.29320      1.05000     10.12743        -0.204856      0.008731     -0.043780
     12.29330     10.09110      1.06755         0.066764     -0.042478     -0.015801
     12.25089     10.01677     10.05461        -0.033521     -0.023801     -0.035092
      5.39529      1.10612      7.79296        -0.029255      0.055764     -0.008130
      5.36213      1.04386     16.80977        -0.029899      0.046687      0.081058
      5.37521     10.08611      7.73715        -0.018889      0.016970     -0.001055
      5.32090     10.01805     16.73128        -0.007456      0.015064     -0.009015
     14.40625      1.07594      7.75619         0.090222     -0.037284     -0.104613
     14.34834      1.01217     16.74629         0.004971      0.011059     -0.001969
     14.35879     10.05077      7.66823        -0.001530      0.066812      0.006589
     14.32190      9.97164     16.69830        -0.038626     -0.005286     -0.017913
      5.36971      7.69892      1.06996        -0.000726     -0.017168     -0.001395
      5.32822      7.63992     10.05627         0.022632     -0.014698     -0.027184
      5.33931     16.66244      0.99291        -0.059243      0.078907      0.069387
      5.28239     16.58576     10.00342         0.007451      0.001566     -0.027457
     14.37108      7.66136      1.01206         0.005789      0.019937      0.020447
     14.31747      7.60577     10.01479         0.022835      0.023052     -0.014178
     14.32570     16.61940      0.95205         0.005812     -0.009330      0.009401
     14.28550     16.56186      9.94469         0.089983     -0.119257     -0.098756
      7.72367      3.48051      7.66663        -0.021826     -0.000304     -0.004470
      7.68414      3.44915     16.64538        -0.024601      0.012489      0.013674
      7.67972     12.44205      7.60111         0.021762     -0.008131     -0.017609
      7.64457     12.41410     16.58020        -0.006927      0.010185      0.007126
     16.71564      3.47828      7.58967         0.050604      0.014020     -0.068759
     16.66702      3.41266     16.59569         0.020659      0.001671      0.006728
     16.67536     12.44302      7.52431        -0.000357      0.008329     -0.016840
     16.63107     12.37372     16.52646         0.007750      0.002389      0.001896
      1.13449      3.44361      1.22564         0.046045     -0.020146      0.006876
      1.07208      3.37951     10.21925         0.044972      0.008565     -0.036420
      1.09103     12.41227      1.15028         0.021641      0.011156     -0.009476
      1.04238     12.34160     10.15735         0.019539     -0.013213     -0.015062
     10.12569      3.40773      1.16572        -0.036905     -0.017496      0.004804
     10.07788      3.33290     10.18183        -0.046199      0.031373     -0.017856
     10.09175     12.36301      1.11012        -0.010494      0.003754     -0.011371
     10.02545     12.29896     10.09849         0.027416      0.012766     -0.059796
      7.87960      5.38650      1.14343        -0.011054     -0.014238     -0.001813
      7.85131      5.31741     10.14437        -0.011027      0.002664      0.003554
      7.84238     14.34414      1.08424        -0.000597      0.006253      0.025780
      7.80949     14.27587     10.06959         0.009780     -0.008419     -0.015056
     16.86406      5.34310      1.10154         0.016962     -0.013139     -0.004078
     16.81026      5.27357     10.09766         0.024378      0.035589      0.000338
     16.82221     14.30214      1.02841         0.036440      0.025950      0.018839
     16.77303     14.23368     10.03197         0.032700     -0.006486      0.009520
      1.06489      5.34329      7.70475         0.052820     -0.015379     -0.024254
      1.02183      5.27100     16.71219         0.035033      0.001495      0.008391
      1.03049     14.30234      7.64367         0.029116     -0.001191     -0.029059
      0.98439     14.23625     16.64211         0.023201      0.002727      0.001256
     10.09895      5.34718      7.68409        -0.047652     -0.014129     -0.006024
     10.01887      5.23667     16.66068         0.000936      0.003252     -0.002460
     10.04928     14.30239      7.62355        -0.007649     -0.021901     -0.006080
      9.98161     14.19269     16.59864        -0.027696      0.021154     -0.025106
      8.92546      4.40467      6.64142        -0.148728      0.072891      0.011573
      8.88067     13.36097      6.58120        -0.047758      0.036656     -0.043601
 -----------------------------------------------------------------------------------
    total drift:                               -0.687043      0.211302      0.306622


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.22625972 eV

  energy  without entropy=    -2620.13648117  energy(sigma->0) =    -2620.18137044
 
 d Force = 0.2625395E-01[ 0.403E-02, 0.485E-01]  d Energy = 0.2525929E-01 0.995E-03
 d Force = 0.8230233E+01[ 0.787E+01, 0.859E+01]  d Ewald  =-0.6516912E+01 0.147E+02


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


    POTLOK:  cpu time    0.9139: real time    0.9617


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.025259  1 .order   -0.027245   -0.050122   -0.004369
  (g-gl).g = 0.384E-01      g.g   = 0.106E+00  gl.gl    = 0.146E+00
 g(Force)  = 0.101E+00   g(Stress)= 0.519E-02 ortho     = 0.527E-02
 gamma     =   0.26397
 trial     =   0.46804
 opt step  =   0.53149  (harmonic =   0.51273) maximal distance =0.00797796
 next E    = -2620.226551   (d E  =  -0.02555)


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


    WAVPRE:  cpu time    0.3849: real time    0.4317
    FEWALD:  cpu time    0.0230: real time    0.0242
    GENKIN:  cpu time    0.1000: real time    0.1004
    ORTHCH:  cpu time  123.1513: real time  126.8148
    CHARGE:  cpu time   12.8810: real time   12.9351
     LOOP+:  cpu time13892.3160: real time14268.4499


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


    POTLOK:  cpu time    0.8909: real time    0.8982
    SETDIJ:  cpu time    0.0700: real time    0.0717
    TRIAL :  cpu time  419.7952: real time  431.9827
    CORREC:  cpu time   85.4990: real time   91.0072
    CHARGE:  cpu time   12.7021: real time   12.7164
    --------------------------------------------
      LOOP:  cpu time  519.3740: real time  537.0955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2338980E-01  (-0.7593123E-02)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0233403 magnetization      -0.0941705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124074.51968451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.09748009
  PAW double counting   =    310346.91595145  -316742.28898462
  entropy T*S    EENTRO =        -0.08970658
  eigenvalues    EBANDS =    -40373.78993421
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.20277096 eV

  energy without entropy =    -2620.11306439  energy(sigma->0) =    -2620.15791767


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




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


    POTLOK:  cpu time    0.8849: real time    0.8925
    SETDIJ:  cpu time    0.0720: real time    0.0714
    TRIAL :  cpu time  425.1254: real time  432.0913
    CORREC:  cpu time   85.4400: real time   91.0094
    CHARGE:  cpu time   12.6921: real time   12.7143
    --------------------------------------------
      LOOP:  cpu time  524.2263: real time  536.8350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6834959E-02  (-0.5584647E-02)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0323676 magnetization      -0.0944137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124075.03863725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.13236601
  PAW double counting   =    310348.11896260  -316743.61654595
  entropy T*S    EENTRO =        -0.09013712
  eigenvalues    EBANDS =    -40373.18822413
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.20960592 eV

  energy without entropy =    -2620.11946880  energy(sigma->0) =    -2620.16453736


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




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


    POTLOK:  cpu time    0.8929: real time    0.8994
    SETDIJ:  cpu time    0.0730: real time    0.0741
    TRIAL :  cpu time  421.2620: real time  431.8454
    CORREC:  cpu time   85.6400: real time   91.1012
    CHARGE:  cpu time   12.5781: real time   12.6326
    --------------------------------------------
      LOOP:  cpu time  520.4579: real time  536.7133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5590971E-02  (-0.5542864E-02)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0434598 magnetization      -0.0943715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124076.27321561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.19255907
  PAW double counting   =    310350.17649740  -316745.88286048
  entropy T*S    EENTRO =        -0.09022549
  eigenvalues    EBANDS =    -40371.81021953
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.21519689 eV

  energy without entropy =    -2620.12497140  energy(sigma->0) =    -2620.17008415


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




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


    POTLOK:  cpu time    0.8799: real time    0.8857
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  425.9392: real time  431.8942
    CORREC:  cpu time   81.3006: real time   91.0488
    CHARGE:  cpu time   12.6041: real time   12.6600
    --------------------------------------------
      LOOP:  cpu time  520.8088: real time  536.6114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5521780E-02  (-0.2067750E-02)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0451202 magnetization      -0.0943807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124077.58390206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.26855499
  PAW double counting   =    310352.47078327  -316748.41605875
  entropy T*S    EENTRO =        -0.08993025
  eigenvalues    EBANDS =    -40370.34205003
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22071867 eV

  energy without entropy =    -2620.13078842  energy(sigma->0) =    -2620.17575355


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




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


    POTLOK:  cpu time    0.8839: real time    0.8918
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  423.2257: real time  432.2314
    CORREC:  cpu time   81.1937: real time   90.9613
    CHARGE:  cpu time   12.7091: real time   12.7600
    --------------------------------------------
      LOOP:  cpu time  518.0852: real time  536.9548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2048736E-02  (-0.2020846E-02)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0423272 magnetization      -0.0943560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124077.75107193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.28440483
  PAW double counting   =    310352.33223492  -316748.29572171
  entropy T*S    EENTRO =        -0.08977915
  eigenvalues    EBANDS =    -40370.17486266
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22276741 eV

  energy without entropy =    -2620.13298826  energy(sigma->0) =    -2620.17787784


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.8769: real time    0.8855
    SETDIJ:  cpu time    0.0710: real time    0.0717
    TRIAL :  cpu time  422.1488: real time  432.1986
    CORREC:  cpu time   81.4066: real time   91.1644
    CHARGE:  cpu time   12.5691: real time   12.6195
    --------------------------------------------
      LOOP:  cpu time  517.0864: real time  537.0566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2066639E-02  (-0.1179632E-02)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0392550 magnetization      -0.0944436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124077.33369898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.27387287
  PAW double counting   =    310350.63179331  -316746.50213818
  entropy T*S    EENTRO =        -0.08982132
  eigenvalues    EBANDS =    -40370.67706331
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22483405 eV

  energy without entropy =    -2620.13501272  energy(sigma->0) =    -2620.17992339


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




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


    POTLOK:  cpu time    0.8769: real time    0.8847
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  427.3130: real time  432.0802
    CORREC:  cpu time   89.6494: real time   90.8158
    CHARGE:  cpu time   12.7111: real time   12.7248
    --------------------------------------------
      LOOP:  cpu time  530.6343: real time  536.6596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1178002E-02  (-0.6977657E-03)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0372732 magnetization      -0.0944211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124076.92980395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.25644703
  PAW double counting   =    310349.26287157  -316745.05863113
  entropy T*S    EENTRO =        -0.08993911
  eigenvalues    EBANDS =    -40371.13925364
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22601205 eV

  energy without entropy =    -2620.13607294  energy(sigma->0) =    -2620.18104249


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8898
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  420.6651: real time  432.1978
    CORREC:  cpu time   89.8373: real time   91.0335
    CHARGE:  cpu time   12.7021: real time   12.7513
    --------------------------------------------
      LOOP:  cpu time  524.1703: real time  536.9890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6850249E-03  (-0.3356299E-03)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0366597 magnetization      -0.0944233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124076.58843397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.24233968
  PAW double counting   =    310348.54033482  -316744.30030849
  entropy T*S    EENTRO =        -0.08996588
  eigenvalues    EBANDS =    -40371.50286940
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22669708 eV

  energy without entropy =    -2620.13673120  energy(sigma->0) =    -2620.18171414


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8867
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  420.7840: real time  431.9553
    CORREC:  cpu time   85.7810: real time   91.2852
    CHARGE:  cpu time   12.6611: real time   12.6797
    --------------------------------------------
      LOOP:  cpu time  520.1889: real time  536.9220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3263332E-03  (-0.3015548E-03)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0369625 magnetization      -0.0942959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124076.54825409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.23624662
  PAW double counting   =    310348.45743702  -316744.21754901
  entropy T*S    EENTRO =        -0.08978083
  eigenvalues    EBANDS =    -40371.53711745
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22702341 eV

  energy without entropy =    -2620.13724258  energy(sigma->0) =    -2620.18213299


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time    0.8969: real time    0.9032
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  420.9260: real time  432.0070
    CORREC:  cpu time   81.1097: real time   90.8997
    CHARGE:  cpu time   12.8231: real time   12.8376
    --------------------------------------------
      LOOP:  cpu time  515.8486: real time  536.7983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3060087E-03  (-0.2354102E-03)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0374311 magnetization      -0.0942079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124076.68618785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.23464539
  PAW double counting   =    310348.89108488  -316744.68136047
  entropy T*S    EENTRO =        -0.08986433
  eigenvalues    EBANDS =    -40371.36790992
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22732942 eV

  energy without entropy =    -2620.13746509  energy(sigma->0) =    -2620.18239725


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time    0.8899: real time    0.8948
    SETDIJ:  cpu time    0.0710: real time    0.0717
    TRIAL :  cpu time  425.1894: real time  432.1257
    CORREC:  cpu time   89.6284: real time   90.8130
    CHARGE:  cpu time   12.7281: real time   12.7449
    --------------------------------------------
      LOOP:  cpu time  528.5237: real time  536.7033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2354832E-03  (-0.8054417E-04)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0375043 magnetization      -0.0941485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124076.83865080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.23581701
  PAW double counting   =    310349.37023548  -316745.18902226
  entropy T*S    EENTRO =        -0.08986817
  eigenvalues    EBANDS =    -40371.18825939
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22756490 eV

  energy without entropy =    -2620.13769673  energy(sigma->0) =    -2620.18263081


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8863
    SETDIJ:  cpu time    0.0720: real time    0.0714
    TRIAL :  cpu time  421.8209: real time  431.9947
    CORREC:  cpu time   85.5020: real time   91.0731
    EDDIAG:  cpu time   62.5005: real time   65.2611
    CHARGE:  cpu time   12.9380: real time   12.9602
    --------------------------------------------
      LOOP:  cpu time  583.7343: real time  602.2968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7910340E-04  (-0.8898299E-04)
 number of electron    2881.9999734 magnetization      -0.0000013
 augmentation part      858.0372306 magnetization      -0.0940802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9111.74666980
  Ewald energy   TEWEN  =   -170078.96474198
  -Hartree energ DENC   =   -124076.86817838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.23725063
  PAW double counting   =    310349.44130963  -316745.26193549
  entropy T*S    EENTRO =        -0.08985754
  eigenvalues    EBANDS =    -40371.15840161
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22764400 eV

  energy without entropy =    -2620.13778647  energy(sigma->0) =    -2620.18271524


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


  average scaling for gradient   0.8258


 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 -43.7201       2 -43.5829       3 -43.5507       4 -43.7188       5 -43.5511
       6 -43.8210       7 -43.6818       8 -43.6241       9 -45.8910      10 -45.9754
      11 -45.9091      12 -45.9538      13 -45.8440      14 -45.8567      15 -45.8588
      16 -45.8643      17 -46.1765      18 -45.9277      19 -46.1380      20 -45.9554
      21 -45.9395      22 -45.9487      23 -45.9531      24 -45.8829      25 -45.9862
      26 -45.9139      27 -45.9516      28 -45.9629      29 -46.1097      30 -45.9536
      31 -46.1471      32 -45.9268      33 -45.8430      34 -45.5903      35 -45.7753
      36 -45.6163      37 -45.5865      38 -45.5953      39 -45.6232      40 -45.5694
      41 -45.8515      42 -45.6272      43 -45.6436      44 -45.7927      45 -45.7825
      46 -45.8147      47 -45.9513      48 -45.6176      49 -45.7163      50 -45.5295
      51 -45.5123      52 -45.7188      53 -45.5268      54 -45.7252      55 -45.7590
      56 -45.5180      57 -45.5724      58 -45.5803      59 -45.5891      60 -45.5244
      61 -45.5246      62 -45.5399      63 -45.4861      64 -45.5237      65 -82.2406
      66 -82.2464      67 -82.2412      68 -82.2350      69 -82.2475      70 -82.1963
      71 -82.2488      72 -82.2204      73 -82.0263      74 -82.2715      75 -82.2409
      76 -82.2529      77 -82.2554      78 -82.2569      79 -82.2421      80 -82.2335
      81 -82.2148      82 -82.1977      83 -82.1650      84 -82.1823      85 -82.2276
      86 -82.1480      87 -82.1954      88 -82.1990      89 -82.1907      90 -82.1739
      91 -82.1975      92 -82.1502      93 -82.1450      94 -82.1192      95 -82.0489
      96 -82.1174      97 -82.2690      98 -82.1570      99 -82.2955     100 -82.1219
     101 -82.2642     102 -82.2630     103 -82.2397     104 -82.2845     105 -82.2269
     106 -82.3195     107 -82.2159     108 -82.2060     109 -82.2102     110 -82.1581
     111 -82.1878     112 -82.1935     113 -82.1590     114 -82.1937     115 -82.1874
     116 -82.1710     117 -82.1237     118 -82.1386     119 -82.1662     120 -82.0843
     121 -82.1612     122 -82.1406     123 -82.1066     124 -82.2004     125 -82.1148
     126 -82.0872     127 -82.1099     128 -82.1573     129 -76.3333     130 -76.2601
     131 -76.3179     132 -76.2661     133 -76.2475     134 -76.2382     135 -76.2548
     136 -76.2584     137 -76.3373     138 -76.3073     139 -76.2998     140 -76.3340
     141 -76.3661     142 -76.4102     143 -76.4240     144 -76.3693     145 -76.2996
     146 -76.2941     147 -76.2962     148 -76.2752     149 -76.2845     150 -76.2734
     151 -76.3215     152 -76.2733     153 -76.3194     154 -76.2770     155 -76.2960
     156 -76.2514     157 -76.3001     158 -76.2644     159 -71.2803     160 -71.2577
     161 -71.2354     162 -71.2857     163 -71.2678     164 -71.4371     165 -71.3046
     166 -71.4136     167 -71.3181     168 -71.1502     169 -71.2403     170 -71.2376
     171 -71.2293     172 -71.2446     173 -71.3218     174 -71.1581     175 -72.8976
     176 -72.9237     177 -72.8873     178 -72.9318     179 -72.9737     180 -72.9365
     181 -73.0076     182 -72.9259     183 -72.3068     184 -72.2397     185 -72.3095
     186 -72.2650     187 -72.2449     188 -72.2307     189 -72.2694     190 -72.2213
     191 -72.2853     192 -72.3016     193 -72.2975     194 -72.2999     195 -72.2780
     196 -72.2966     197 -72.2588     198 -72.3061     199 -72.2571     200 -72.2261
     201 -72.2437     202 -72.2591     203 -72.2394     204 -72.2996     205 -72.2692
     206 -72.3124     207 -72.2284     208 -72.2217     209 -72.3427     210 -72.2056
     211 -72.2099     212 -72.1821     213 -72.1785     214 -72.1924     215 -72.9752
     216 -72.2102     217 -73.0193     218 -72.1998     219 -72.2149     220 -72.1787
     221 -72.1974     222 -72.1887     223 -72.1997     224 -72.1325     225 -72.1409
     226 -72.1860     227 -72.2736     228 -72.2187     229 -72.3494     230 -72.1731
     231 -72.2625     232 -72.2394     233 -72.2488     234 -72.2365     235 -72.9357
     236 -72.2622     237 -73.0108     238 -72.2499     239 -72.9005     240 -72.1927
     241 -72.2261     242 -72.9016     243 -72.2363     244 -72.9121     245 -72.8911
     246 -72.2267     247 -72.3177     248 -72.1945     249 -72.2815     250 -72.2349
     251 -72.2370     252 -72.2255     253 -72.2431     254 -72.1977     255 -72.8477
     256 -72.2889     257 -72.2996     258 -72.7961     259 -72.3348     260 -72.8239
     261 -72.8865     262 -72.2761     263 -72.2524     264 -72.2222     265 -72.2505
     266 -72.2195     267 -72.2173     268 -72.2327     269 -72.2231     270 -72.2137
     271 -72.2998     272 -72.2297     273 -72.3359     274 -72.2179     275 -72.2009
     276 -72.1666     277 -72.1833     278 -72.2024     279 -72.8369     280 -72.2849
     281 -72.2630     282 -72.8096     283 -72.2827     284 -72.8501     285 -72.9292
     286 -72.2938     287 -72.8657     288 -72.7657     289 -72.7964     290 -72.8779
     291 -72.8883     292 -72.8798     293 -72.9415     294 -72.7993     295 -72.2532
     296 -72.2289     297 -72.3252     298 -72.2416     299 -72.2136     300 -72.2365
     301 -72.2252     302 -72.1887     303 -72.2902     304 -72.2003     305 -72.2628
     306 -72.2465     307 -72.2924     308 -72.2327     309 -72.3139     310 -72.2015
     311 -72.2841     312 -72.2648     313 -72.2706     314 -72.2631     315 -72.2660
     316 -72.3151     317 -72.2631     318 -72.3052     319 -72.9178     320 -72.8981
     321 -72.9347     322 -72.8812     323 -72.9456     324 -72.8819     325 -72.9486
     326 -72.8739     327 -72.2253     328 -72.2000     329 -72.2034     330 -72.2272
     331 -72.1897     332 -72.2167     333 -72.2043     334 -72.2030     335 -72.9748
     336 -72.2495     337 -73.0115     338 -72.2789     339 -72.2478     340 -72.2599
     341 -72.2704     342 -72.2245     343 -72.2999     344 -72.2596     345 -72.2586
     346 -72.2926     347 -72.2865     348 -72.4136     349 -72.3295     350 -72.4012
     351 -72.2112     352 -72.2829     353 -72.2395     354 -72.2909     355 -72.1911
     356 -72.1910     357 -72.1835     358 -72.2122     359 -72.2217     360 -72.2250
     361 -72.2290     362 -72.2237     363 -72.9600     364 -72.2330     365 -73.0081
     366 -72.2515     367 -78.8947     368 -78.9331
 
 
 
 E-fermi :   3.2444     XC(G=0):  -8.9974     alpha+bet : -9.3637


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8876      1.00000
      2     -54.8720      1.00000
      3     -54.0008      1.00000
      4     -53.9976      1.00000
      5     -53.9890      1.00000
      6     -53.9714      1.00000
      7     -53.9561      1.00000
      8     -53.9329      1.00000
      9     -53.9328      1.00000
     10     -53.9209      1.00000
     11     -53.9192      1.00000
     12     -53.9119      1.00000
     13     -53.9080      1.00000
     14     -53.9041      1.00000
     15     -53.9036      1.00000
     16     -53.9019      1.00000
     17     -53.9002      1.00000
     18     -53.8992      1.00000
     19     -53.8979      1.00000
     20     -53.8962      1.00000
     21     -53.8957      1.00000
     22     -53.8921      1.00000
     23     -53.8918      1.00000
     24     -53.8898      1.00000
     25     -53.8883      1.00000
     26     -53.8872      1.00000
     27     -53.8865      1.00000
     28     -53.8862      1.00000
     29     -53.8859      1.00000
     30     -53.8843      1.00000
     31     -53.8781      1.00000
     32     -53.8774      1.00000
     33     -53.8767      1.00000
     34     -53.8737      1.00000
     35     -53.8719      1.00000
     36     -53.8710      1.00000
     37     -53.8657      1.00000
     38     -53.8643      1.00000
     39     -53.8586      1.00000
     40     -53.8580      1.00000
     41     -53.8547      1.00000
     42     -53.8506      1.00000
     43     -53.8493      1.00000
     44     -53.8493      1.00000
     45     -53.8486      1.00000
     46     -53.8433      1.00000
     47     -53.8432      1.00000
     48     -53.8426      1.00000
     49     -53.8418      1.00000
     50     -53.8399      1.00000
     51     -53.8396      1.00000
     52     -53.8359      1.00000
     53     -53.8336      1.00000
     54     -53.8335      1.00000
     55     -53.8309      1.00000
     56     -53.8299      1.00000
     57     -53.8284      1.00000
     58     -53.8149      1.00000
     59     -53.8146      1.00000
     60     -53.8027      1.00000
     61     -53.8022      1.00000
     62     -53.8021      1.00000
     63     -53.7933      1.00000
     64     -53.7930      1.00000
     65     -53.7925      1.00000
     66     -53.7912      1.00000
     67     -53.7896      1.00000
     68     -53.7800      1.00000
     69     -53.7778      1.00000
     70     -53.7756      1.00000
     71     -53.7685      1.00000
     72     -53.7621      1.00000
     73     -53.7525      1.00000
     74     -53.7515      1.00000
     75     -53.7509      1.00000
     76     -53.7496      1.00000
     77     -53.7468      1.00000
     78     -53.7442      1.00000
     79     -53.7433      1.00000
     80     -53.7341      1.00000
     81     -53.7314      1.00000
     82     -53.7151      1.00000
     83     -53.7147      1.00000
     84     -53.7112      1.00000
     85     -53.7106      1.00000
     86     -53.7074      1.00000
     87     -53.7049      1.00000
     88     -53.6976      1.00000
     89     -53.6970      1.00000
     90     -53.6896      1.00000
     91     -53.6810      1.00000
     92     -53.6802      1.00000
     93     -53.6755      1.00000
     94     -53.6660      1.00000
     95     -53.6653      1.00000
     96     -53.6059      1.00000
     97     -53.5010      1.00000
     98     -53.4716      1.00000
     99     -49.6725      1.00000
    100     -49.6178      1.00000
    101     -49.5940      1.00000
    102     -49.5855      1.00000
    103     -49.5831      1.00000
    104     -49.5634      1.00000
    105     -49.5545      1.00000
    106     -49.5541      1.00000
    107     -49.5461      1.00000
    108     -49.5426      1.00000
    109     -49.5383      1.00000
    110     -49.5340      1.00000
    111     -49.5300      1.00000
    112     -49.5296      1.00000
    113     -49.5264      1.00000
    114     -49.5242      1.00000
    115     -49.5217      1.00000
    116     -49.5207      1.00000
    117     -49.5191      1.00000
    118     -49.5179      1.00000
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    120     -49.5173      1.00000
    121     -49.5169      1.00000
    122     -49.5163      1.00000
    123     -49.5151      1.00000
    124     -49.5145      1.00000
    125     -49.5114      1.00000
    126     -49.5100      1.00000
    127     -49.5092      1.00000
    128     -49.5087      1.00000
    129     -49.5049      1.00000
    130     -49.5029      1.00000
    131     -49.4998      1.00000
    132     -49.4984      1.00000
    133     -49.4980      1.00000
    134     -49.4971      1.00000
    135     -49.4960      1.00000
    136     -49.4919      1.00000
    137     -49.4912      1.00000
    138     -49.4902      1.00000
    139     -49.4881      1.00000
    140     -49.4864      1.00000
    141     -49.4855      1.00000
    142     -49.4824      1.00000
    143     -49.4814      1.00000
    144     -49.4809      1.00000
    145     -49.4808      1.00000
    146     -49.4770      1.00000
    147     -49.4764      1.00000
    148     -49.4761      1.00000
    149     -49.4759      1.00000
    150     -49.4733      1.00000
    151     -49.4728      1.00000
    152     -49.4717      1.00000
    153     -49.4708      1.00000
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    156     -49.4665      1.00000
    157     -49.4605      1.00000
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    159     -49.4562      1.00000
    160     -49.4553      1.00000
    161     -49.4544      1.00000
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    165     -49.4505      1.00000
    166     -49.4472      1.00000
    167     -49.4471      1.00000
    168     -49.4460      1.00000
    169     -49.4452      1.00000
    170     -49.4412      1.00000
    171     -49.4379      1.00000
    172     -49.4364      1.00000
    173     -49.4356      1.00000
    174     -49.4333      1.00000
    175     -49.4288      1.00000
    176     -49.4277      1.00000
    177     -49.4275      1.00000
    178     -49.4261      1.00000
    179     -49.4244      1.00000
    180     -49.4163      1.00000
    181     -49.4155      1.00000
    182     -49.4109      1.00000
    183     -49.4098      1.00000
    184     -49.4069      1.00000
    185     -49.3954      1.00000
    186     -49.3950      1.00000
    187     -49.3872      1.00000
    188     -49.3826      1.00000
    189     -49.3803      1.00000
    190     -49.3767      1.00000
    191     -49.3621      1.00000
    192     -49.3518      1.00000
    193     -49.3500      1.00000
    194     -49.3467      1.00000
    195     -38.7629      1.00000
    196     -38.7430      1.00000
    197     -38.6876      1.00000
    198     -38.6650      1.00000
    199     -38.6630      1.00000
    200     -38.6437      1.00000
    201     -38.6421      1.00000
    202     -38.6281      1.00000
    203     -38.6049      1.00000
    204     -38.5823      1.00000
    205     -38.5821      1.00000
    206     -38.5605      1.00000
    207     -38.5525      1.00000
    208     -38.5431      1.00000
    209     -38.5215      1.00000
    210     -38.5119      1.00000
    211     -38.4963      1.00000
    212     -38.4891      1.00000
    213     -38.4885      1.00000
    214     -38.4812      1.00000
    215     -38.4811      1.00000
    216     -38.4521      1.00000
    217     -38.4201      1.00000
    218     -38.4186      1.00000
    219     -37.3279      1.00000
    220     -37.3023      1.00000
    221     -37.2940      1.00000
    222     -37.2676      1.00000
    223     -37.1391      1.00000
    224     -37.1299      1.00000
    225     -37.1176      1.00000
    226     -37.1171      1.00000
    227     -37.1102      1.00000
    228     -37.1064      1.00000
    229     -37.1055      1.00000
    230     -37.1045      1.00000
    231     -37.1034      1.00000
    232     -37.0990      1.00000
    233     -37.0905      1.00000
    234     -37.0842      1.00000
    235     -37.0785      1.00000
    236     -37.0693      1.00000
    237     -37.0529      1.00000
    238     -37.0411      1.00000
    239     -37.0359      1.00000
    240     -37.0242      1.00000
    241     -37.0118      1.00000
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    244     -37.0062      1.00000
    245     -36.9886      1.00000
    246     -36.9876      1.00000
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    250     -36.9310      1.00000
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    255     -36.8103      1.00000
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    257     -36.7973      1.00000
    258     -36.7882      1.00000
    259     -36.7682      1.00000
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    261     -36.7566      1.00000
    262     -36.7558      1.00000
    263     -36.7467      1.00000
    264     -36.7452      1.00000
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    266     -36.7126      1.00000
    267     -36.7048      1.00000
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    271     -36.6966      1.00000
    272     -36.6921      1.00000
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    275     -31.2794      1.00000
    276     -31.2779      1.00000
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    281     -18.5986      1.00000
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    288     -18.4992      1.00000
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    290     -18.4697      1.00000
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    300     -18.3676      1.00000
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   1593       5.1255      0.00000
   1594       5.1997      0.00000
   1595       5.2376      0.00000
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   1597       5.3177      0.00000
   1598       5.3895      0.00000
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   1601       5.4752      0.00000
   1602       5.4809      0.00000
   1603       5.5512      0.00000
   1604       5.6254      0.00000
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   1607       5.7836      0.00000
   1608       5.7905      0.00000
   1609       5.7983      0.00000
   1610       5.8582      0.00000
   1611       5.9165      0.00000
   1612       5.9227      0.00000
   1613       5.9249      0.00000
   1614       5.9468      0.00000
   1615       6.0191      0.00000
   1616       6.0259      0.00000
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   1627       6.4807      0.00000
   1628       6.4983      0.00000
   1629       6.5177      0.00000
   1630       6.5232      0.00000
   1631       6.5338      0.00000
   1632       6.5518      0.00000
   1633       6.5824      0.00000
   1634       6.5970      0.00000
   1635       6.6176      0.00000
   1636       6.6252      0.00000
   1637       6.6752      0.00000
   1638       6.6975      0.00000
   1639       6.7225      0.00000
   1640       6.7465      0.00000
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   1613       5.9267      0.00000
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   1583       4.8553      0.00000
   1584       4.8946      0.00000
   1585       4.9256      0.00000
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   1590       5.0899      0.00000
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   1592       5.1205      0.00000
   1593       5.1660      0.00000
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   1595       5.2351      0.00000
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   1610       5.9064      0.00000
   1611       5.9137      0.00000
   1612       5.9445      0.00000
   1613       5.9748      0.00000
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   1621       6.2637      0.00000
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   1627       6.4795      0.00000
   1628       6.4939      0.00000
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   1630       6.5194      0.00000
   1631       6.5516      0.00000
   1632       6.5736      0.00000
   1633       6.5940      0.00000
   1634       6.6004      0.00000
   1635       6.6259      0.00000
   1636       6.6547      0.00000
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   1639       6.7026      0.00000
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   1578       4.6615      0.00000
   1579       4.6786      0.00000
   1580       4.7258      0.00000
   1581       4.7501      0.00000
   1582       4.7747      0.00000
   1583       4.8128      0.00000
   1584       4.8651      0.00000
   1585       4.9024      0.00000
   1586       4.9090      0.00000
   1587       4.9656      0.00000
   1588       4.9781      0.00000
   1589       5.0164      0.00000
   1590       5.0405      0.00000
   1591       5.1186      0.00000
   1592       5.1424      0.00000
   1593       5.1485      0.00000
   1594       5.2072      0.00000
   1595       5.2117      0.00000
   1596       5.2470      0.00000
   1597       5.2934      0.00000
   1598       5.3251      0.00000
   1599       5.3999      0.00000
   1600       5.4092      0.00000
   1601       5.4920      0.00000
   1602       5.4981      0.00000
   1603       5.5286      0.00000
   1604       5.6126      0.00000
   1605       5.6912      0.00000
   1606       5.7269      0.00000
   1607       5.7532      0.00000
   1608       5.7576      0.00000
   1609       5.8085      0.00000
   1610       5.8538      0.00000
   1611       5.9166      0.00000
   1612       5.9638      0.00000
   1613       5.9889      0.00000
   1614       5.9927      0.00000
   1615       6.0493      0.00000
   1616       6.1143      0.00000
   1617       6.1369      0.00000
   1618       6.1514      0.00000
   1619       6.1729      0.00000
   1620       6.2374      0.00000
   1621       6.2522      0.00000
   1622       6.2781      0.00000
   1623       6.3649      0.00000
   1624       6.4352      0.00000
   1625       6.4435      0.00000
   1626       6.4492      0.00000
   1627       6.4778      0.00000
   1628       6.4947      0.00000
   1629       6.5155      0.00000
   1630       6.5413      0.00000
   1631       6.5461      0.00000
   1632       6.5623      0.00000
   1633       6.5732      0.00000
   1634       6.5947      0.00000
   1635       6.6050      0.00000
   1636       6.6183      0.00000
   1637       6.6588      0.00000
   1638       6.6626      0.00000
   1639       6.7021      0.00000
   1640       6.7440      0.00000
   1641       6.7617      0.00000
   1642       6.7698      0.00000
   1643       6.7863      0.00000
   1644       6.8138      0.00000
   1645       6.8318      0.00000
   1646       6.8371      0.00000
   1647       6.8414      0.00000
   1648       6.8616      0.00000
   1649       6.9025      0.00000
   1650       6.9133      0.00000
   1651       6.9335      0.00000
   1652       6.9407      0.00000
   1653       6.9519      0.00000
   1654       6.9538      0.00000
   1655       6.9803      0.00000
   1656       6.9942      0.00000
   1657       6.9971      0.00000
   1658       7.0141      0.00000
   1659       7.0221      0.00000
   1660       7.0383      0.00000
   1661       7.0459      0.00000
   1662       7.0553      0.00000
   1663       7.0628      0.00000
   1664       7.0739      0.00000
   1665       7.0809      0.00000
   1666       7.0941      0.00000
   1667       7.1114      0.00000
   1668       7.1168      0.00000
   1669       7.1425      0.00000
   1670       7.1467      0.00000
   1671       7.1661      0.00000
   1672       7.1802      0.00000
   1673       7.1929      0.00000
   1674       7.2073      0.00000
   1675       7.2268      0.00000
   1676       7.2386      0.00000
   1677       7.2488      0.00000
   1678       7.2656      0.00000
   1679       7.2808      0.00000
   1680       7.2833      0.00000
   1681       7.2914      0.00000
   1682       7.3038      0.00000
   1683       7.3133      0.00000
   1684       7.3194      0.00000
   1685       7.3365      0.00000
   1686       7.3440      0.00000
   1687       7.3586      0.00000
   1688       7.3642      0.00000
   1689       7.3667      0.00000
   1690       7.3884      0.00000
   1691       7.4030      0.00000
   1692       7.4119      0.00000
   1693       7.4354      0.00000
   1694       7.4447      0.00000
   1695       7.4620      0.00000
   1696       7.4779      0.00000
   1697       7.5026      0.00000
   1698       7.5170      0.00000
   1699       7.5343      0.00000
   1700       7.5514      0.00000
   1701       7.5582      0.00000
   1702       7.5962      0.00000
   1703       7.6186      0.00000
   1704       7.6514      0.00000
   1705       7.6614      0.00000
   1706       7.6753      0.00000
   1707       7.7008      0.00000
   1708       7.7096      0.00000
   1709       7.7280      0.00000
   1710       7.7604      0.00000
   1711       7.7771      0.00000
   1712       7.7917      0.00000
   1713       7.7986      0.00000
   1714       7.8087      0.00000
   1715       7.8407      0.00000
   1716       7.8551      0.00000
   1717       7.8800      0.00000
   1718       7.8984      0.00000
   1719       7.9116      0.00000
   1720       7.9120      0.00000
   1721       7.9419      0.00000
   1722       7.9642      0.00000
   1723       7.9826      0.00000
   1724       8.0178      0.00000
   1725       8.0444      0.00000
   1726       8.0452      0.00000
   1727       8.1033      0.00000
   1728       8.1352      0.00000
   1729       8.1549      0.00000
   1730       8.2443      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8900      1.00000
      2     -54.8247      1.00000
      3     -54.0230      1.00000
      4     -54.0146      1.00000
      5     -54.0035      1.00000
      6     -53.9955      1.00000
      7     -53.9927      1.00000
      8     -53.9926      1.00000
      9     -53.9925      1.00000
     10     -53.9890      1.00000
     11     -53.9782      1.00000
     12     -53.9721      1.00000
     13     -53.9689      1.00000
     14     -53.9671      1.00000
     15     -53.9458      1.00000
     16     -53.9376      1.00000
     17     -53.9369      1.00000
     18     -53.9264      1.00000
     19     -53.9245      1.00000
     20     -53.9096      1.00000
     21     -53.9080      1.00000
     22     -53.9078      1.00000
     23     -53.9065      1.00000
     24     -53.9032      1.00000
     25     -53.9009      1.00000
     26     -53.9000      1.00000
     27     -53.8954      1.00000
     28     -53.8892      1.00000
     29     -53.8795      1.00000
     30     -53.8787      1.00000
     31     -53.8737      1.00000
     32     -53.8672      1.00000
     33     -53.8635      1.00000
     34     -53.8629      1.00000
     35     -53.8628      1.00000
     36     -53.8547      1.00000
     37     -53.8460      1.00000
     38     -53.8454      1.00000
     39     -53.8436      1.00000
     40     -53.8419      1.00000
     41     -53.8410      1.00000
     42     -53.8366      1.00000
     43     -53.8317      1.00000
     44     -53.8280      1.00000
     45     -53.8256      1.00000
     46     -53.8246      1.00000
     47     -53.8209      1.00000
     48     -53.8200      1.00000
     49     -53.8194      1.00000
     50     -53.8190      1.00000
     51     -53.8171      1.00000
     52     -53.8095      1.00000
     53     -53.8065      1.00000
     54     -53.8009      1.00000
     55     -53.8006      1.00000
     56     -53.7986      1.00000
     57     -53.7981      1.00000
     58     -53.7973      1.00000
     59     -53.7828      1.00000
     60     -53.7819      1.00000
     61     -53.7780      1.00000
     62     -53.7722      1.00000
     63     -53.7680      1.00000
     64     -53.7585      1.00000
     65     -53.7543      1.00000
     66     -53.7485      1.00000
     67     -53.7457      1.00000
     68     -53.7450      1.00000
     69     -53.7394      1.00000
     70     -53.7187      1.00000
     71     -53.7168      1.00000
     72     -53.7134      1.00000
     73     -53.7084      1.00000
     74     -53.7068      1.00000
     75     -53.7035      1.00000
     76     -53.7017      1.00000
     77     -53.7001      1.00000
     78     -53.6952      1.00000
     79     -53.6815      1.00000
     80     -53.6806      1.00000
     81     -53.6801      1.00000
     82     -53.6746      1.00000
     83     -53.6727      1.00000
     84     -53.6709      1.00000
     85     -53.6655      1.00000
     86     -53.6627      1.00000
     87     -53.6572      1.00000
     88     -53.6504      1.00000
     89     -53.6491      1.00000
     90     -53.6473      1.00000
     91     -53.6458      1.00000
     92     -53.6385      1.00000
     93     -53.6384      1.00000
     94     -53.6356      1.00000
     95     -53.6332      1.00000
     96     -53.6242      1.00000
     97     -53.6119      1.00000
     98     -53.6078      1.00000
     99     -49.6001      1.00000
    100     -49.5999      1.00000
    101     -49.5773      1.00000
    102     -49.5769      1.00000
    103     -49.5752      1.00000
    104     -49.5737      1.00000
    105     -49.5722      1.00000
    106     -49.5714      1.00000
    107     -49.5700      1.00000
    108     -49.5649      1.00000
    109     -49.5639      1.00000
    110     -49.5626      1.00000
    111     -49.5598      1.00000
    112     -49.5597      1.00000
    113     -49.5566      1.00000
    114     -49.5516      1.00000
    115     -49.5431      1.00000
    116     -49.5410      1.00000
    117     -49.5389      1.00000
    118     -49.5378      1.00000
    119     -49.5306      1.00000
    120     -49.5283      1.00000
    121     -49.5282      1.00000
    122     -49.5273      1.00000
    123     -49.5219      1.00000
    124     -49.5197      1.00000
    125     -49.5160      1.00000
    126     -49.5155      1.00000
    127     -49.5153      1.00000
    128     -49.5152      1.00000
    129     -49.5140      1.00000
    130     -49.5126      1.00000
    131     -49.5122      1.00000
    132     -49.5121      1.00000
    133     -49.5120      1.00000
    134     -49.5103      1.00000
    135     -49.5103      1.00000
    136     -49.5093      1.00000
    137     -49.5089      1.00000
    138     -49.5082      1.00000
    139     -49.5074      1.00000
    140     -49.5049      1.00000
    141     -49.5047      1.00000
    142     -49.5037      1.00000
    143     -49.5030      1.00000
    144     -49.5012      1.00000
    145     -49.5010      1.00000
    146     -49.5009      1.00000
    147     -49.5007      1.00000
    148     -49.4990      1.00000
    149     -49.4981      1.00000
    150     -49.4934      1.00000
    151     -49.4931      1.00000
    152     -49.4915      1.00000
    153     -49.4897      1.00000
    154     -49.4891      1.00000
    155     -49.4891      1.00000
    156     -49.4864      1.00000
    157     -49.4855      1.00000
    158     -49.4854      1.00000
    159     -49.4820      1.00000
    160     -49.4819      1.00000
    161     -49.4808      1.00000
    162     -49.4793      1.00000
    163     -49.4782      1.00000
    164     -49.4773      1.00000
    165     -49.4764      1.00000
    166     -49.4729      1.00000
    167     -49.4717      1.00000
    168     -49.4663      1.00000
    169     -49.4657      1.00000
    170     -49.4621      1.00000
    171     -49.4614      1.00000
    172     -49.4570      1.00000
    173     -49.4557      1.00000
    174     -49.4530      1.00000
    175     -49.4509      1.00000
    176     -49.4493      1.00000
    177     -49.4492      1.00000
    178     -49.4483      1.00000
    179     -49.4468      1.00000
    180     -49.4456      1.00000
    181     -49.4437      1.00000
    182     -49.4397      1.00000
    183     -49.4382      1.00000
    184     -49.4327      1.00000
    185     -49.4323      1.00000
    186     -49.4247      1.00000
    187     -49.4224      1.00000
    188     -49.4166      1.00000
    189     -49.4160      1.00000
    190     -49.4050      1.00000
    191     -49.3686      1.00000
    192     -49.3559      1.00000
    193     -49.3463      1.00000
    194     -49.2391      1.00000
    195     -38.7657      1.00000
    196     -38.7465      1.00000
    197     -38.6898      1.00000
    198     -38.6678      1.00000
    199     -38.6658      1.00000
    200     -38.6468      1.00000
    201     -38.6452      1.00000
    202     -38.6313      1.00000
    203     -38.6081      1.00000
    204     -38.5843      1.00000
    205     -38.5841      1.00000
    206     -38.5577      1.00000
    207     -38.5525      1.00000
    208     -38.5454      1.00000
    209     -38.5189      1.00000
    210     -38.5114      1.00000
    211     -38.4949      1.00000
    212     -38.4866      1.00000
    213     -38.4864      1.00000
    214     -38.4808      1.00000
    215     -38.4804      1.00000
    216     -38.4505      1.00000
    217     -38.4190      1.00000
    218     -38.4172      1.00000
    219     -37.3270      1.00000
    220     -37.2968      1.00000
    221     -37.2931      1.00000
    222     -37.2600      1.00000
    223     -37.1307      1.00000
    224     -37.1296      1.00000
    225     -37.1265      1.00000
    226     -37.1092      1.00000
    227     -37.1089      1.00000
    228     -37.1061      1.00000
    229     -37.1055      1.00000
    230     -37.1005      1.00000
    231     -37.0996      1.00000
    232     -37.0986      1.00000
    233     -37.0919      1.00000
    234     -37.0824      1.00000
    235     -37.0739      1.00000
    236     -37.0645      1.00000
    237     -37.0609      1.00000
    238     -37.0443      1.00000
    239     -37.0379      1.00000
    240     -37.0207      1.00000
    241     -37.0197      1.00000
    242     -37.0109      1.00000
    243     -37.0099      1.00000
    244     -37.0089      1.00000
    245     -37.0007      1.00000
    246     -36.9833      1.00000
    247     -36.9621      1.00000
    248     -36.9547      1.00000
    249     -36.9484      1.00000
    250     -36.9313      1.00000
    251     -36.8980      1.00000
    252     -36.8902      1.00000
    253     -36.8896      1.00000
    254     -36.8135      1.00000
    255     -36.7964      1.00000
    256     -36.7931      1.00000
    257     -36.7877      1.00000
    258     -36.7841      1.00000
    259     -36.7702      1.00000
    260     -36.7641      1.00000
    261     -36.7615      1.00000
    262     -36.7602      1.00000
    263     -36.7556      1.00000
    264     -36.7555      1.00000
    265     -36.7413      1.00000
    266     -36.7224      1.00000
    267     -36.7097      1.00000
    268     -36.7083      1.00000
    269     -36.7050      1.00000
    270     -36.7048      1.00000
    271     -36.7044      1.00000
    272     -36.6969      1.00000
    273     -36.6923      1.00000
    274     -36.6747      1.00000
    275     -31.2904      1.00000
    276     -31.2824      1.00000
    277     -31.2422      1.00000
    278     -31.2239      1.00000
    279     -31.2031      1.00000
    280     -31.1818      1.00000
    281     -18.6032      1.00000
    282     -18.5879      1.00000
    283     -18.5642      1.00000
    284     -18.5417      1.00000
    285     -18.5384      1.00000
    286     -18.5189      1.00000
    287     -18.5114      1.00000
    288     -18.4860      1.00000
    289     -18.4823      1.00000
    290     -18.4615      1.00000
    291     -18.4303      1.00000
    292     -18.4211      1.00000
    293     -18.3984      1.00000
    294     -18.3964      1.00000
    295     -18.3923      1.00000
    296     -18.3899      1.00000
    297     -18.3863      1.00000
    298     -18.3815      1.00000
    299     -18.3762      1.00000
    300     -18.3751      1.00000
    301     -18.3609      1.00000
    302     -18.3601      1.00000
    303     -18.3599      1.00000
    304     -18.3594      1.00000
    305     -18.3569      1.00000
    306     -18.3522      1.00000
    307     -18.3491      1.00000
    308     -18.3448      1.00000
    309     -18.3425      1.00000
    310     -18.3415      1.00000
    311     -18.3387      1.00000
    312     -18.3371      1.00000
    313     -18.3355      1.00000
    314     -18.3327      1.00000
    315     -18.3314      1.00000
    316     -18.3306      1.00000
    317     -18.3270      1.00000
    318     -18.3259      1.00000
    319     -18.3196      1.00000
    320     -18.3186      1.00000
    321     -18.3156      1.00000
    322     -18.3114      1.00000
    323     -18.3111      1.00000
    324     -18.3079      1.00000
    325     -18.3074      1.00000
    326     -18.2987      1.00000
    327     -18.2985      1.00000
    328     -18.2951      1.00000
    329     -18.2905      1.00000
    330     -18.2898      1.00000
    331     -18.2872      1.00000
    332     -18.2872      1.00000
    333     -18.2849      1.00000
    334     -18.2826      1.00000
    335     -18.2781      1.00000
    336     -18.2757      1.00000
    337     -18.2743      1.00000
    338     -18.2730      1.00000
    339     -18.2725      1.00000
    340     -18.2704      1.00000
    341     -18.2685      1.00000
    342     -18.2653      1.00000
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    344     -18.2576      1.00000
    345     -18.2574      1.00000
    346     -18.2563      1.00000
    347     -18.2512      1.00000
    348     -18.2497      1.00000
    349     -18.2491      1.00000
    350     -18.2484      1.00000
    351     -18.2453      1.00000
    352     -18.2427      1.00000
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    354     -18.2388      1.00000
    355     -18.2340      1.00000
    356     -18.2326      1.00000
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    358     -18.2305      1.00000
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    368     -18.1656      1.00000
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    370     -18.1570      1.00000
    371     -18.1541      1.00000
    372     -18.1510      1.00000
    373     -18.1464      1.00000
    374     -18.1429      1.00000
    375     -18.1316      1.00000
    376     -18.1261      1.00000
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    379     -18.1101      1.00000
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   1573       4.3623      0.00000
   1574       4.3683      0.00000
   1575       4.3776      0.00000
   1576       4.3927      0.00000
   1577       4.3939      0.00000
   1578       4.4099      0.00000
   1579       4.4223      0.00000
   1580       4.4261      0.00000
   1581       4.4334      0.00000
   1582       4.4515      0.00000
   1583       4.4747      0.00000
   1584       4.4835      0.00000
   1585       4.5033      0.00000
   1586       4.5142      0.00000
   1587       4.5470      0.00000
   1588       4.6033      0.00000
   1589       4.6783      0.00000
   1590       4.6849      0.00000
   1591       4.7680      0.00000
   1592       4.7938      0.00000
   1593       4.8377      0.00000
   1594       4.9569      0.00000
   1595       4.9756      0.00000
   1596       5.0677      0.00000
   1597       5.1090      0.00000
   1598       5.1164      0.00000
   1599       5.1275      0.00000
   1600       5.1351      0.00000
   1601       5.3175      0.00000
   1602       5.3832      0.00000
   1603       5.4386      0.00000
   1604       5.4719      0.00000
   1605       5.4924      0.00000
   1606       5.5011      0.00000
   1607       5.5965      0.00000
   1608       5.7046      0.00000
   1609       5.7650      0.00000
   1610       5.7880      0.00000
   1611       5.7963      0.00000
   1612       5.8118      0.00000
   1613       5.8746      0.00000
   1614       5.9054      0.00000
   1615       5.9209      0.00000
   1616       5.9294      0.00000
   1617       5.9433      0.00000
   1618       6.0197      0.00000
   1619       6.0781      0.00000
   1620       6.1931      0.00000
   1621       6.1939      0.00000
   1622       6.2076      0.00000
   1623       6.2679      0.00000
   1624       6.4183      0.00000
   1625       6.4354      0.00000
   1626       6.4515      0.00000
   1627       6.4915      0.00000
   1628       6.4985      0.00000
   1629       6.5095      0.00000
   1630       6.5373      0.00000
   1631       6.5509      0.00000
   1632       6.5717      0.00000
   1633       6.5808      0.00000
   1634       6.5875      0.00000
   1635       6.6276      0.00000
   1636       6.6582      0.00000
   1637       6.6989      0.00000
   1638       6.7155      0.00000
   1639       6.7314      0.00000
   1640       6.7373      0.00000
   1641       6.7591      0.00000
   1642       6.7742      0.00000
   1643       6.8052      0.00000
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   1645       6.8520      0.00000
   1646       6.8654      0.00000
   1647       6.8740      0.00000
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   1657       7.0144      0.00000
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   1663       7.0604      0.00000
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   1665       7.0861      0.00000
   1666       7.0916      0.00000
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   1668       7.1174      0.00000
   1669       7.1278      0.00000
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   1730       8.2031      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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   1569       4.3416      0.00000
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   1573       4.3640      0.00000
   1574       4.3698      0.00000
   1575       4.3769      0.00000
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   1582       4.4466      0.00000
   1583       4.4670      0.00000
   1584       4.4714      0.00000
   1585       4.4909      0.00000
   1586       4.5180      0.00000
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   1589       4.6973      0.00000
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   1591       4.7786      0.00000
   1592       4.8058      0.00000
   1593       4.8465      0.00000
   1594       4.9073      0.00000
   1595       4.9735      0.00000
   1596       4.9869      0.00000
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   1599       5.1473      0.00000
   1600       5.1590      0.00000
   1601       5.3091      0.00000
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   1603       5.4179      0.00000
   1604       5.4671      0.00000
   1605       5.4757      0.00000
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   1607       5.5216      0.00000
   1608       5.6833      0.00000
   1609       5.7164      0.00000
   1610       5.7526      0.00000
   1611       5.7679      0.00000
   1612       5.7920      0.00000
   1613       5.8299      0.00000
   1614       5.8995      0.00000
   1615       5.9508      0.00000
   1616       5.9842      0.00000
   1617       6.0017      0.00000
   1618       6.0498      0.00000
   1619       6.1038      0.00000
   1620       6.1990      0.00000
   1621       6.2205      0.00000
   1622       6.2240      0.00000
   1623       6.2400      0.00000
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   1625       6.4356      0.00000
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   1627       6.4719      0.00000
   1628       6.4915      0.00000
   1629       6.5002      0.00000
   1630       6.5176      0.00000
   1631       6.5268      0.00000
   1632       6.5478      0.00000
   1633       6.5644      0.00000
   1634       6.5764      0.00000
   1635       6.6195      0.00000
   1636       6.6350      0.00000
   1637       6.6829      0.00000
   1638       6.7105      0.00000
   1639       6.7302      0.00000
   1640       6.7463      0.00000
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   1730       8.1850      0.00000

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   1563       4.3125      0.00000
   1564       4.3190      0.00000
   1565       4.3208      0.00000
   1566       4.3261      0.00000
   1567       4.3337      0.00000
   1568       4.3371      0.00000
   1569       4.3420      0.00000
   1570       4.3440      0.00000
   1571       4.3502      0.00000
   1572       4.3624      0.00000
   1573       4.3721      0.00000
   1574       4.3759      0.00000
   1575       4.3784      0.00000
   1576       4.4043      0.00000
   1577       4.4152      0.00000
   1578       4.4192      0.00000
   1579       4.4483      0.00000
   1580       4.4682      0.00000
   1581       4.4702      0.00000
   1582       4.4848      0.00000
   1583       4.4956      0.00000
   1584       4.5087      0.00000
   1585       4.5267      0.00000
   1586       4.5712      0.00000
   1587       4.5849      0.00000
   1588       4.6397      0.00000
   1589       4.6844      0.00000
   1590       4.7549      0.00000
   1591       4.7819      0.00000
   1592       4.8186      0.00000
   1593       4.8272      0.00000
   1594       4.9782      0.00000
   1595       5.0048      0.00000
   1596       5.0278      0.00000
   1597       5.1035      0.00000
   1598       5.1093      0.00000
   1599       5.1799      0.00000
   1600       5.2333      0.00000
   1601       5.3161      0.00000
   1602       5.4007      0.00000
   1603       5.4267      0.00000
   1604       5.4802      0.00000
   1605       5.4994      0.00000
   1606       5.5106      0.00000
   1607       5.5563      0.00000
   1608       5.7200      0.00000
   1609       5.7205      0.00000
   1610       5.7501      0.00000
   1611       5.7744      0.00000
   1612       5.8053      0.00000
   1613       5.8350      0.00000
   1614       5.8807      0.00000
   1615       5.9292      0.00000
   1616       5.9640      0.00000
   1617       6.0134      0.00000
   1618       6.0389      0.00000
   1619       6.1230      0.00000
   1620       6.1947      0.00000
   1621       6.2103      0.00000
   1622       6.2436      0.00000
   1623       6.2462      0.00000
   1624       6.3880      0.00000
   1625       6.4103      0.00000
   1626       6.4458      0.00000
   1627       6.4925      0.00000
   1628       6.5019      0.00000
   1629       6.5070      0.00000
   1630       6.5189      0.00000
   1631       6.5264      0.00000
   1632       6.5450      0.00000
   1633       6.5525      0.00000
   1634       6.5928      0.00000
   1635       6.6140      0.00000
   1636       6.6453      0.00000
   1637       6.6935      0.00000
   1638       6.7159      0.00000
   1639       6.7384      0.00000
   1640       6.7530      0.00000
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   1642       6.7923      0.00000
   1643       6.8092      0.00000
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   1647       6.8533      0.00000
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   1657       7.0054      0.00000
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   1664       7.0846      0.00000
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   1670       7.1569      0.00000
   1671       7.1629      0.00000
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   1730       8.2647      0.00000

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   1558       4.2882      0.00000
   1559       4.2926      0.00000
   1560       4.2964      0.00000
   1561       4.3013      0.00000
   1562       4.3049      0.00000
   1563       4.3085      0.00000
   1564       4.3116      0.00000
   1565       4.3166      0.00000
   1566       4.3219      0.00000
   1567       4.3250      0.00000
   1568       4.3303      0.00000
   1569       4.3340      0.00000
   1570       4.3395      0.00000
   1571       4.3450      0.00000
   1572       4.3513      0.00000
   1573       4.3538      0.00000
   1574       4.3601      0.00000
   1575       4.3701      0.00000
   1576       4.3740      0.00000
   1577       4.3796      0.00000
   1578       4.3943      0.00000
   1579       4.4195      0.00000
   1580       4.4279      0.00000
   1581       4.4294      0.00000
   1582       4.4488      0.00000
   1583       4.4580      0.00000
   1584       4.4653      0.00000
   1585       4.4876      0.00000
   1586       4.4900      0.00000
   1587       4.5419      0.00000
   1588       4.5434      0.00000
   1589       4.6696      0.00000
   1590       4.7470      0.00000
   1591       4.7576      0.00000
   1592       4.7795      0.00000
   1593       4.8530      0.00000
   1594       4.9425      0.00000
   1595       4.9751      0.00000
   1596       5.0681      0.00000
   1597       5.1098      0.00000
   1598       5.1468      0.00000
   1599       5.1555      0.00000
   1600       5.2087      0.00000
   1601       5.3149      0.00000
   1602       5.3640      0.00000
   1603       5.4516      0.00000
   1604       5.4539      0.00000
   1605       5.5005      0.00000
   1606       5.5123      0.00000
   1607       5.5382      0.00000
   1608       5.6848      0.00000
   1609       5.7456      0.00000
   1610       5.7648      0.00000
   1611       5.7716      0.00000
   1612       5.7810      0.00000
   1613       5.8103      0.00000
   1614       5.8975      0.00000
   1615       5.9125      0.00000
   1616       5.9694      0.00000
   1617       6.0263      0.00000
   1618       6.0923      0.00000
   1619       6.1108      0.00000
   1620       6.1915      0.00000
   1621       6.2288      0.00000
   1622       6.2377      0.00000
   1623       6.2530      0.00000
   1624       6.3947      0.00000
   1625       6.4299      0.00000
   1626       6.4509      0.00000
   1627       6.4634      0.00000
   1628       6.4936      0.00000
   1629       6.5037      0.00000
   1630       6.5153      0.00000
   1631       6.5377      0.00000
   1632       6.5481      0.00000
   1633       6.5696      0.00000
   1634       6.5845      0.00000
   1635       6.6268      0.00000
   1636       6.6356      0.00000
   1637       6.6811      0.00000
   1638       6.7032      0.00000
   1639       6.7277      0.00000
   1640       6.7618      0.00000
   1641       6.7688      0.00000
   1642       6.7866      0.00000
   1643       6.8019      0.00000
   1644       6.8234      0.00000
   1645       6.8319      0.00000
   1646       6.8588      0.00000
   1647       6.8745      0.00000
   1648       6.8805      0.00000
   1649       6.9020      0.00000
   1650       6.9236      0.00000
   1651       6.9358      0.00000
   1652       6.9601      0.00000
   1653       6.9641      0.00000
   1654       6.9662      0.00000
   1655       6.9844      0.00000
   1656       7.0025      0.00000
   1657       7.0138      0.00000
   1658       7.0180      0.00000
   1659       7.0311      0.00000
   1660       7.0321      0.00000
   1661       7.0434      0.00000
   1662       7.0542      0.00000
   1663       7.0657      0.00000
   1664       7.0743      0.00000
   1665       7.0844      0.00000
   1666       7.0933      0.00000
   1667       7.1052      0.00000
   1668       7.1193      0.00000
   1669       7.1384      0.00000
   1670       7.1498      0.00000
   1671       7.1676      0.00000
   1672       7.1873      0.00000
   1673       7.2046      0.00000
   1674       7.2158      0.00000
   1675       7.2256      0.00000
   1676       7.2529      0.00000
   1677       7.2594      0.00000
   1678       7.2652      0.00000
   1679       7.2749      0.00000
   1680       7.2907      0.00000
   1681       7.2995      0.00000
   1682       7.3110      0.00000
   1683       7.3127      0.00000
   1684       7.3230      0.00000
   1685       7.3321      0.00000
   1686       7.3489      0.00000
   1687       7.3497      0.00000
   1688       7.3644      0.00000
   1689       7.3667      0.00000
   1690       7.3860      0.00000
   1691       7.3974      0.00000
   1692       7.4087      0.00000
   1693       7.4252      0.00000
   1694       7.4385      0.00000
   1695       7.4579      0.00000
   1696       7.4697      0.00000
   1697       7.4930      0.00000
   1698       7.5099      0.00000
   1699       7.5430      0.00000
   1700       7.5629      0.00000
   1701       7.5947      0.00000
   1702       7.6122      0.00000
   1703       7.6432      0.00000
   1704       7.6561      0.00000
   1705       7.6776      0.00000
   1706       7.7047      0.00000
   1707       7.7260      0.00000
   1708       7.7365      0.00000
   1709       7.7506      0.00000
   1710       7.7667      0.00000
   1711       7.7815      0.00000
   1712       7.7934      0.00000
   1713       7.8292      0.00000
   1714       7.8385      0.00000
   1715       7.8633      0.00000
   1716       7.8708      0.00000
   1717       7.8846      0.00000
   1718       7.8930      0.00000
   1719       7.9075      0.00000
   1720       7.9393      0.00000
   1721       7.9476      0.00000
   1722       7.9791      0.00000
   1723       7.9891      0.00000
   1724       8.0213      0.00000
   1725       8.0553      0.00000
   1726       8.0652      0.00000
   1727       8.0982      0.00000
   1728       8.1329      0.00000
   1729       8.1576      0.00000
   1730       8.1757      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
-49.792   0.014   0.009   6.339  -0.006  -0.004  -0.003   0.007
  0.014 -49.800   0.012  -0.006   6.342  -0.005  -0.002   0.004
  0.009   0.012 -49.791  -0.004  -0.005   6.339  -0.009   0.024
  6.339  -0.006  -0.004   4.599   0.001   0.001   0.000   0.000
 -0.006   6.342  -0.005   0.001   4.599   0.001  -0.000   0.000
 -0.004  -0.005   6.339   0.001   0.001   4.600   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.024   0.000   0.000  -0.000 -10.953  45.565
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-49.793   0.014   0.009   6.339  -0.006  -0.004  -0.003   0.007
  0.014 -49.802   0.013  -0.006   6.343  -0.005  -0.002   0.004
  0.009   0.013 -49.794  -0.004  -0.005   6.340  -0.009   0.023
  6.339  -0.006  -0.004   4.598   0.001   0.001   0.000   0.000
 -0.006   6.343  -0.005   0.001   4.598   0.001  -0.000   0.000
 -0.004  -0.005   6.340   0.001   0.001   4.598   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.023   0.000   0.000  -0.000 -10.953  45.565
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.001   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.020
 -0.001  -0.005  -0.001   0.006   0.057   0.005  -0.000   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.012  -0.005  -0.013  -0.010   0.023
 -0.001  -0.001  -0.001   0.002  -0.000   0.013   0.800   0.012   0.009   0.015  -0.008   0.013   0.004
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.012   0.009   0.000   0.015   0.005   0.002   0.005  -0.001
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.013  -0.008  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.013   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.020  -0.000   0.023   0.004   0.000  -0.001   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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        0.137   6.089   0.056   6.283
    3        0.138   6.090   0.056   6.284
    4        0.137   6.087   0.055   6.279
    5        0.138   6.091   0.057   6.286
    6        0.136   6.087   0.055   6.279
    7        0.138   6.091   0.057   6.286
    8        0.139   6.092   0.057   6.287
    9        2.033   5.861   0.264   8.159
   10        2.032   5.860   0.261   8.154
   11        2.033   5.861   0.262   8.156
   12        2.033   5.861   0.264   8.158
   13        2.033   5.861   0.263   8.157
   14        2.033   5.861   0.263   8.158
   15        2.033   5.861   0.263   8.157
   16        2.033   5.861   0.263   8.157
   17        2.032   5.861   0.263   8.156
   18        2.033   5.862   0.265   8.160
   19        2.033   5.863   0.267   8.163
   20        2.033   5.862   0.265   8.159
   21        2.033   5.862   0.265   8.159
   22        2.033   5.861   0.264   8.158
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.267   8.162
   25        2.032   5.861   0.261   8.154
   26        2.032   5.861   0.263   8.157
   27        2.032   5.861   0.263   8.156
   28        2.032   5.861   0.262   8.155
   29        2.033   5.862   0.267   8.162
   30        2.032   5.861   0.263   8.157
   31        2.032   5.862   0.265   8.159
   32        2.033   5.862   0.264   8.158
   33        2.035   5.867   0.280   8.182
   34        2.035   5.866   0.279   8.181
   35        2.035   5.867   0.282   8.185
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.283   8.186
   38        2.036   5.867   0.282   8.185
   39        2.036   5.867   0.284   8.187
   40        2.036   5.867   0.281   8.183
   41        2.035   5.866   0.282   8.184
   42        2.036   5.867   0.289   8.193
   43        2.036   5.868   0.291   8.194
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.293   8.197
   46        2.035   5.867   0.283   8.185
   47        2.035   5.868   0.289   8.193
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.286   8.189
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.292   8.197
   52        2.036   5.867   0.282   8.185
   53        2.037   5.868   0.292   8.197
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.284   8.187
   56        2.037   5.868   0.291   8.196
   57        2.037   5.868   0.292   8.197
   58        2.036   5.866   0.285   8.187
   59        2.037   5.867   0.289   8.193
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.291   8.196
   62        2.037   5.868   0.291   8.196
   63        2.038   5.869   0.297   8.205
   64        2.037   5.868   0.289   8.193
   65        0.330   6.407   5.830  12.567
   66        0.329   6.403   5.824  12.556
   67        0.331   6.408   5.828  12.567
   68        0.330   6.405   5.828  12.563
   69        0.331   6.407   5.828  12.566
   70        0.320   6.390   5.853  12.562
   71        0.330   6.407   5.831  12.567
   72        0.322   6.394   5.854  12.570
   73        0.316   6.381   5.836  12.533
   74        0.329   6.407   5.820  12.557
   75        0.324   6.397   5.848  12.569
   76        0.328   6.403   5.802  12.534
   77        0.330   6.409   5.822  12.562
   78        0.329   6.405   5.802  12.537
   79        0.328   6.403   5.802  12.533
   80        0.330   6.409   5.821  12.561
   81        0.324   6.399   5.846  12.569
   82        0.331   6.411   5.825  12.567
   83        0.331   6.411   5.825  12.567
   84        0.331   6.412   5.826  12.569
   85        0.332   6.413   5.832  12.577
   86        0.335   6.419   5.854  12.608
   87        0.335   6.419   5.855  12.609
   88        0.333   6.414   5.831  12.578
   89        0.337   6.423   5.860  12.620
   90        0.333   6.415   5.833  12.581
   91        0.333   6.414   5.837  12.583
   92        0.335   6.420   5.855  12.610
   93        0.332   6.411   5.855  12.599
   94        0.330   6.407   5.855  12.591
   95        0.327   6.402   5.865  12.594
   96        0.332   6.410   5.857  12.599
   97        0.330   6.408   5.801  12.539
   98        0.318   6.385   5.826  12.530
   99        0.331   6.409   5.801  12.540
  100        0.321   6.391   5.834  12.545
  101        0.331   6.409   5.801  12.541
  102        0.330   6.407   5.801  12.538
  103        0.331   6.409   5.802  12.541
  104        0.331   6.409   5.802  12.541
  105        0.331   6.410   5.826  12.567
  106        0.326   6.403   5.842  12.571
  107        0.331   6.412   5.826  12.569
  108        0.331   6.411   5.827  12.569
  109        0.329   6.404   5.827  12.560
  110        0.323   6.393   5.801  12.517
  111        0.324   6.395   5.802  12.521
  112        0.328   6.403   5.827  12.558
  113        0.323   6.393   5.803  12.519
  114        0.330   6.406   5.829  12.565
  115        0.329   6.405   5.827  12.562
  116        0.325   6.398   5.805  12.528
  117        0.332   6.409   5.858  12.599
  118        0.329   6.403   5.851  12.582
  119        0.332   6.410   5.852  12.594
  120        0.330   6.406   5.860  12.596
  121        0.333   6.411   5.853  12.597
  122        0.332   6.411   5.861  12.604
  123        0.332   6.410   5.859  12.601
  124        0.332   6.411   5.854  12.597
  125        0.333   6.414   5.869  12.616
  126        0.332   6.413   5.868  12.613
  127        0.333   6.415   5.870  12.618
  128        0.333   6.415   5.872  12.620
  129        0.354   0.447   0.000   0.801
  130        0.353   0.447   0.000   0.800
  131        0.353   0.447   0.000   0.800
  132        0.353   0.447   0.000   0.800
  133        0.354   0.448   0.000   0.801
  134        0.353   0.447   0.000   0.800
  135        0.353   0.447   0.000   0.800
  136        0.353   0.446   0.000   0.799
  137        0.351   0.439   0.000   0.790
  138        0.351   0.439   0.000   0.789
  139        0.351   0.440   0.000   0.790
  140        0.351   0.439   0.000   0.790
  141        0.350   0.438   0.000   0.789
  142        0.350   0.437   0.000   0.787
  143        0.351   0.439   0.000   0.789
  144        0.351   0.440   0.000   0.791
  145        0.353   0.444   0.000   0.797
  146        0.353   0.446   0.000   0.799
  147        0.353   0.445   0.000   0.797
  148        0.353   0.446   0.000   0.799
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.352   0.444   0.000   0.796
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.447   0.000   0.800
  155        0.353   0.447   0.000   0.800
  156        0.354   0.448   0.000   0.802
  157        0.354   0.448   0.000   0.802
  158        0.353   0.446   0.000   0.800
  159        1.548   3.414   0.000   4.962
  160        1.548   3.414   0.000   4.962
  161        1.548   3.415   0.000   4.963
  162        1.548   3.414   0.000   4.962
  163        1.548   3.415   0.000   4.963
  164        1.548   3.415   0.000   4.963
  165        1.548   3.416   0.000   4.964
  166        1.548   3.417   0.000   4.965
  167        1.553   3.427   0.000   4.980
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.980
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.430   0.000   4.984
  174        1.553   3.428   0.000   4.981
  175        1.570   3.445   0.000   5.014
  176        1.571   3.447   0.000   5.017
  177        1.570   3.446   0.000   5.016
  178        1.570   3.447   0.000   5.017
  179        1.569   3.446   0.000   5.015
  180        1.570   3.447   0.000   5.018
  181        1.569   3.448   0.000   5.017
  182        1.571   3.447   0.000   5.018
  183        1.557   3.517   0.000   5.074
  184        1.558   3.521   0.000   5.079
  185        1.557   3.520   0.000   5.077
  186        1.558   3.522   0.000   5.079
  187        1.558   3.521   0.000   5.078
  188        1.558   3.522   0.000   5.079
  189        1.558   3.522   0.000   5.080
  190        1.558   3.522   0.000   5.079
  191        1.562   3.452   0.000   5.014
  192        1.561   3.447   0.000   5.008
  193        1.562   3.451   0.000   5.013
  194        1.562   3.451   0.000   5.013
  195        1.562   3.451   0.000   5.013
  196        1.562   3.452   0.000   5.013
  197        1.562   3.452   0.000   5.013
  198        1.562   3.450   0.000   5.012
  199        1.556   3.517   0.000   5.074
  200        1.556   3.513   0.000   5.069
  201        1.557   3.517   0.000   5.074
  202        1.556   3.516   0.000   5.073
  203        1.557   3.517   0.000   5.074
  204        1.556   3.516   0.000   5.072
  205        1.556   3.517   0.000   5.074
  206        1.557   3.517   0.000   5.074
  207        1.558   3.519   0.000   5.077
  208        1.557   3.517   0.000   5.075
  209        1.558   3.519   0.000   5.077
  210        1.558   3.521   0.000   5.079
  211        1.558   3.521   0.000   5.079
  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   5.078
  215        1.570   3.476   0.000   5.046
  216        1.557   3.519   0.000   5.077
  217        1.570   3.477   0.000   5.047
  218        1.557   3.521   0.000   5.078
  219        1.557   3.522   0.000   5.080
  220        1.557   3.522   0.000   5.080
  221        1.557   3.523   0.000   5.080
  222        1.557   3.520   0.000   5.078
  223        1.556   3.517   0.000   5.073
  224        1.556   3.516   0.000   5.072
  225        1.556   3.516   0.000   5.072
  226        1.556   3.516   0.000   5.072
  227        1.556   3.514   0.000   5.070
  228        1.556   3.515   0.000   5.071
  229        1.556   3.514   0.000   5.070
  230        1.556   3.516   0.000   5.072
  231        1.556   3.517   0.000   5.074
  232        1.557   3.517   0.000   5.074
  233        1.557   3.519   0.000   5.076
  234        1.556   3.517   0.000   5.073
  235        1.569   3.475   0.000   5.044
  236        1.556   3.516   0.000   5.072
  237        1.569   3.475   0.000   5.044
  238        1.557   3.518   0.000   5.074
  239        1.570   3.446   0.000   5.016
  240        1.563   3.453   0.000   5.016
  241        1.563   3.454   0.000   5.017
  242        1.571   3.447   0.000   5.017
  243        1.563   3.454   0.000   5.017
  244        1.571   3.448   0.000   5.018
  245        1.570   3.447   0.000   5.017
  246        1.563   3.456   0.000   5.019
  247        1.557   3.524   0.000   5.081
  248        1.557   3.523   0.000   5.080
  249        1.557   3.524   0.000   5.082
  250        1.557   3.523   0.000   5.081
  251        1.558   3.524   0.000   5.082
  252        1.557   3.523   0.000   5.081
  253        1.557   3.523   0.000   5.080
  254        1.557   3.523   0.000   5.081
  255        1.567   3.446   0.000   5.013
  256        1.561   3.453   0.000   5.014
  257        1.561   3.452   0.000   5.014
  258        1.567   3.445   0.000   5.012
  259        1.561   3.453   0.000   5.015
  260        1.567   3.446   0.000   5.013
  261        1.567   3.448   0.000   5.015
  262        1.561   3.453   0.000   5.015
  263        1.556   3.518   0.000   5.075
  264        1.556   3.517   0.000   5.073
  265        1.556   3.519   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.074
  268        1.557   3.518   0.000   5.075
  269        1.557   3.519   0.000   5.076
  270        1.557   3.517   0.000   5.074
  271        1.557   3.524   0.000   5.081
  272        1.557   3.523   0.000   5.080
  273        1.557   3.522   0.000   5.079
  274        1.557   3.524   0.000   5.081
  275        1.557   3.522   0.000   5.079
  276        1.557   3.523   0.000   5.080
  277        1.557   3.523   0.000   5.080
  278        1.557   3.523   0.000   5.080
  279        1.562   3.448   0.000   5.010
  280        1.557   3.456   0.000   5.013
  281        1.557   3.454   0.000   5.011
  282        1.562   3.448   0.000   5.010
  283        1.557   3.455   0.000   5.013
  284        1.562   3.450   0.000   5.012
  285        1.563   3.450   0.000   5.013
  286        1.557   3.456   0.000   5.013
  287        1.568   3.439   0.000   5.007
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.441   0.000   5.009
  291        1.567   3.439   0.000   5.006
  292        1.568   3.440   0.000   5.009
  293        1.567   3.438   0.000   5.005
  294        1.568   3.439   0.000   5.007
  295        1.556   3.512   0.000   5.068
  296        1.557   3.513   0.000   5.069
  297        1.556   3.512   0.000   5.068
  298        1.557   3.513   0.000   5.070
  299        1.557   3.512   0.000   5.069
  300        1.557   3.513   0.000   5.070
  301        1.557   3.512   0.000   5.069
  302        1.557   3.513   0.000   5.070
  303        1.557   3.522   0.000   5.079
  304        1.557   3.522   0.000   5.079
  305        1.557   3.521   0.000   5.078
  306        1.557   3.523   0.000   5.080
  307        1.557   3.526   0.000   5.083
  308        1.557   3.524   0.000   5.081
  309        1.557   3.526   0.000   5.083
  310        1.557   3.522   0.000   5.079
  311        1.557   3.453   0.000   5.010
  312        1.557   3.451   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.010
  315        1.557   3.453   0.000   5.009
  316        1.557   3.455   0.000   5.012
  317        1.557   3.455   0.000   5.011
  318        1.557   3.452   0.000   5.009
  319        1.568   3.444   0.000   5.011
  320        1.569   3.441   0.000   5.010
  321        1.568   3.445   0.000   5.014
  322        1.568   3.441   0.000   5.009
  323        1.569   3.443   0.000   5.012
  324        1.568   3.441   0.000   5.010
  325        1.569   3.443   0.000   5.011
  326        1.569   3.441   0.000   5.010
  327        1.557   3.513   0.000   5.070
  328        1.557   3.509   0.000   5.066
  329        1.557   3.513   0.000   5.070
  330        1.557   3.510   0.000   5.067
  331        1.557   3.514   0.000   5.071
  332        1.557   3.514   0.000   5.071
  333        1.557   3.512   0.000   5.069
  334        1.557   3.514   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.523   0.000   5.080
  337        1.570   3.480   0.000   5.050
  338        1.557   3.522   0.000   5.080
  339        1.557   3.522   0.000   5.079
  340        1.557   3.523   0.000   5.080
  341        1.557   3.522   0.000   5.079
  342        1.557   3.523   0.000   5.081
  343        1.552   3.512   0.000   5.063
  344        1.552   3.510   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.064
  347        1.552   3.511   0.000   5.063
  348        1.551   3.510   0.000   5.062
  349        1.552   3.514   0.000   5.065
  350        1.552   3.514   0.000   5.065
  351        1.557   3.510   0.000   5.067
  352        1.556   3.507   0.000   5.063
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.510   0.000   5.067
  357        1.557   3.511   0.000   5.069
  358        1.557   3.510   0.000   5.067
  359        1.557   3.512   0.000   5.068
  360        1.557   3.513   0.000   5.070
  361        1.557   3.513   0.000   5.070
  362        1.557   3.512   0.000   5.069
  363        1.569   3.468   0.000   5.038
  364        1.557   3.513   0.000   5.070
  365        1.569   3.471   0.000   5.040
  366        1.557   3.514   0.000   5.071
  367        2.261   6.288   2.004  10.554
  368        2.262   6.290   2.009  10.561
--------------------------------------------------
tot        475.5041538.386 393.3502407.241
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.002  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.002
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.001  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.002
   19        0.000   0.000   0.001   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.002
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.002   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.006
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.000  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.010  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.009  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.712   3.796
   66        0.014   0.069   3.721   3.805
   67        0.014   0.070   3.715   3.799
   68        0.014   0.070   3.717   3.800
   69        0.014   0.070   3.715   3.799
   70        0.016   0.066   3.648   3.730
   71        0.014   0.070   3.712   3.795
   72        0.016   0.067   3.648   3.730
   73        0.019   0.071   3.725   3.815
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.668   3.752
   76        0.017   0.076   3.814   3.907
   77        0.015   0.071   3.736   3.822
   78        0.017   0.077   3.817   3.911
   79        0.017   0.076   3.815   3.908
   80        0.015   0.071   3.737   3.823
   81        0.016   0.067   3.674   3.757
   82        0.014   0.070   3.730   3.815
   83        0.014   0.071   3.731   3.816
   84        0.014   0.071   3.730   3.814
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.627   3.705
   87        0.012   0.066   3.630   3.708
   88        0.016   0.073   3.721   3.810
   89        0.012   0.067   3.618   3.696
   90        0.016   0.074   3.719   3.808
   91        0.015   0.073   3.709   3.797
   92        0.012   0.066   3.625   3.703
   93        0.015   0.069   3.616   3.699
   94        0.015   0.068   3.614   3.697
   95        0.016   0.066   3.573   3.655
   96        0.015   0.068   3.609   3.692
   97       -0.017  -0.078  -3.821  -3.916
   98       -0.020  -0.073  -3.745  -3.838
   99       -0.017  -0.078  -3.822  -3.917
  100       -0.020  -0.074  -3.738  -3.831
  101       -0.017  -0.078  -3.822  -3.918
  102       -0.017  -0.078  -3.821  -3.916
  103       -0.017  -0.078  -3.821  -3.916
  104       -0.017  -0.078  -3.821  -3.917
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.068  -3.686  -3.771
  107       -0.014  -0.070  -3.724  -3.809
  108       -0.014  -0.070  -3.723  -3.807
  109       -0.015  -0.070  -3.718  -3.803
  110       -0.019  -0.076  -3.811  -3.906
  111       -0.019  -0.077  -3.813  -3.908
  112       -0.015  -0.070  -3.715  -3.800
  113       -0.019  -0.076  -3.809  -3.904
  114       -0.015  -0.071  -3.712  -3.798
  115       -0.015  -0.071  -3.716  -3.802
  116       -0.019  -0.077  -3.810  -3.906
  117       -0.015  -0.067  -3.604  -3.686
  118       -0.015  -0.067  -3.621  -3.703
  119       -0.015  -0.068  -3.626  -3.709
  120       -0.015  -0.067  -3.596  -3.677
  121       -0.015  -0.068  -3.624  -3.708
  122       -0.015  -0.068  -3.595  -3.678
  123       -0.015  -0.067  -3.600  -3.683
  124       -0.015  -0.068  -3.618  -3.701
  125       -0.012  -0.063  -3.550  -3.625
  126       -0.012  -0.063  -3.553  -3.628
  127       -0.012  -0.063  -3.549  -3.625
  128       -0.013  -0.063  -3.535  -3.611
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.001
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.001   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.001
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.001
  151        0.001   0.001   0.000   0.001
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000  -0.000
  158       -0.000   0.000   0.000  -0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.015   0.000   0.015
  176       -0.000   0.014   0.000   0.014
  177        0.000   0.021   0.000   0.021
  178       -0.000   0.007   0.000   0.007
  179       -0.001   0.017   0.000   0.017
  180       -0.000   0.010   0.000   0.009
  181       -0.001   0.011   0.000   0.010
  182       -0.000   0.016   0.000   0.016
  183       -0.006  -0.160   0.000  -0.166
  184       -0.007  -0.170   0.000  -0.177
  185       -0.006  -0.161   0.000  -0.167
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.168   0.000  -0.175
  188       -0.007  -0.169   0.000  -0.176
  189       -0.007  -0.168   0.000  -0.175
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.317
  192       -0.012  -0.304   0.000  -0.316
  193       -0.013  -0.308   0.000  -0.321
  194       -0.012  -0.300   0.000  -0.312
  195       -0.013  -0.309   0.000  -0.322
  196       -0.012  -0.307   0.000  -0.319
  197       -0.012  -0.305   0.000  -0.318
  198       -0.013  -0.311   0.000  -0.323
  199        0.007   0.158   0.000   0.165
  200        0.007   0.161   0.000   0.168
  201        0.007   0.161   0.000   0.168
  202        0.007   0.158   0.000   0.165
  203        0.007   0.162   0.000   0.168
  204        0.006   0.155   0.000   0.162
  205        0.007   0.159   0.000   0.165
  206        0.006   0.160   0.000   0.166
  207        0.007   0.168   0.000   0.175
  208        0.007   0.164   0.000   0.171
  209        0.006   0.166   0.000   0.172
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.175   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.164   0.000   0.171
  215        0.006   0.097   0.000   0.103
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.091   0.000  -0.097
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.152   0.000  -0.158
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.154   0.000  -0.161
  224        0.006   0.151   0.000   0.157
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.154   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.152   0.000  -0.159
  229       -0.006  -0.160   0.000  -0.167
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.159
  232        0.006   0.160   0.000   0.166
  233        0.006   0.158   0.000   0.165
  234        0.006   0.152   0.000   0.159
  235        0.006   0.091   0.000   0.097
  236        0.006   0.154   0.000   0.160
  237        0.006   0.090   0.000   0.096
  238        0.006   0.159   0.000   0.166
  239       -0.000  -0.006   0.000  -0.006
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242        0.000  -0.003   0.000  -0.003
  243       -0.013  -0.319   0.000  -0.332
  244       -0.000  -0.004   0.000  -0.004
  245       -0.000  -0.005   0.000  -0.005
  246       -0.013  -0.319   0.000  -0.332
  247        0.007   0.154   0.000   0.161
  248        0.006   0.152   0.000   0.159
  249        0.006   0.148   0.000   0.154
  250        0.007   0.160   0.000   0.166
  251        0.006   0.156   0.000   0.162
  252        0.007   0.161   0.000   0.167
  253        0.007   0.160   0.000   0.166
  254        0.006   0.153   0.000   0.159
  255        0.000   0.008   0.000   0.008
  256        0.013   0.303   0.000   0.316
  257        0.012   0.303   0.000   0.316
  258        0.000   0.004   0.000   0.005
  259        0.012   0.292   0.000   0.304
  260        0.000   0.001   0.000   0.001
  261        0.000   0.001   0.000   0.001
  262        0.012   0.303   0.000   0.315
  263       -0.007  -0.159   0.000  -0.166
  264       -0.006  -0.151   0.000  -0.157
  265       -0.006  -0.148   0.000  -0.154
  266       -0.007  -0.161   0.000  -0.168
  267       -0.006  -0.152   0.000  -0.158
  268       -0.007  -0.163   0.000  -0.170
  269       -0.007  -0.161   0.000  -0.168
  270       -0.006  -0.154   0.000  -0.160
  271        0.007   0.160   0.000   0.166
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.155   0.000  -0.161
  276        0.007   0.158   0.000   0.165
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.154   0.000  -0.161
  279        0.001   0.023   0.000   0.024
  280        0.013   0.305   0.000   0.318
  281        0.013   0.306   0.000   0.318
  282        0.001   0.024   0.000   0.025
  283        0.012   0.295   0.000   0.306
  284        0.001   0.025   0.000   0.025
  285        0.000   0.027   0.000   0.027
  286        0.013   0.301   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.014   0.000   0.014
  289        0.000   0.014   0.000   0.014
  290       -0.001  -0.007   0.000  -0.008
  291       -0.000   0.015   0.000   0.015
  292       -0.001  -0.011   0.000  -0.012
  293       -0.001  -0.040   0.000  -0.040
  294        0.000   0.017   0.000   0.017
  295        0.005   0.141   0.000   0.147
  296        0.006   0.157   0.000   0.163
  297        0.006   0.149   0.000   0.155
  298        0.006   0.159   0.000   0.166
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.159   0.000   0.165
  302        0.006   0.157   0.000   0.163
  303        0.006   0.152   0.000   0.158
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.151   0.000   0.157
  307        0.006   0.144   0.000   0.151
  308        0.006   0.151   0.000   0.157
  309        0.006   0.147   0.000   0.153
  310        0.006   0.146   0.000   0.152
  311       -0.012  -0.296   0.000  -0.308
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.291   0.000  -0.303
  317       -0.012  -0.295   0.000  -0.307
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.005   0.000   0.005
  320        0.001   0.012   0.000   0.013
  321        0.001   0.019   0.000   0.020
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.010   0.000   0.011
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.002   0.000  -0.002
  326        0.001   0.011   0.000   0.012
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.158   0.000  -0.164
  329       -0.007  -0.162   0.000  -0.168
  330       -0.006  -0.148   0.000  -0.154
  331       -0.006  -0.162   0.000  -0.169
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.161   0.000  -0.167
  335       -0.006  -0.081   0.000  -0.087
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.163
  339       -0.007  -0.162   0.000  -0.169
  340       -0.006  -0.157   0.000  -0.163
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.162   0.000  -0.169
  343        0.005   0.138   0.000   0.144
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.157
  346        0.005   0.138   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.138   0.000   0.143
  349        0.005   0.135   0.000   0.140
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.161   0.000  -0.168
  353       -0.007  -0.165   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.168   0.000  -0.175
  356       -0.007  -0.167   0.000  -0.174
  357       -0.007  -0.167   0.000  -0.173
  358       -0.007  -0.170   0.000  -0.176
  359        0.007   0.158   0.000   0.164
  360        0.007   0.159   0.000   0.166
  361        0.007   0.158   0.000   0.165
  362        0.007   0.159   0.000   0.166
  363        0.006   0.092   0.000   0.098
  364        0.007   0.159   0.000   0.165
  365        0.006   0.088   0.000   0.093
  366        0.007   0.159   0.000   0.166
  367        0.003   0.005   0.047   0.054
  368       -0.000  -0.000  -0.002  -0.003
--------------------------------------------------
tot         -0.002   0.006  -0.139  -0.135
 
    FORLOC:  cpu time    0.4729: real time    0.4725
    FORNL :  cpu time  764.9657: real time  764.7378
    STRESS:  cpu time  910.6776: real time  910.4225
    FORCOR:  cpu time    1.3098: real time    1.3160
    OFIELD:  cpu time    0.0020: real time    0.0024

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9111.74667  9111.74667  9111.74667
  Ewald  -56410.02125-56538.57607-57133.88198  -742.66261  -491.33417  -726.96682
  Hartree 41577.17685 41515.43506 40984.25305  -426.32137  -404.22241  -500.16869
  E(xc)  -15304.13693-15305.16106-15304.59053    -1.12605    -0.61512    -0.98898
  Local  -27308.95586-27118.75561-26006.87985  1158.52384   900.20425  1224.28524
  n-local -8773.06170 -8777.31784 -8773.45869     0.22871     3.28304     1.99360
  augment 12414.65036 12412.42747 12419.95706     1.07076    -1.57583    -1.60103
  Kinetic 44694.16077 44701.31068 44703.30358    10.09919    -5.88739     3.26683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.55891     1.10930     0.44932    -0.18753    -0.14763    -0.17985
  in kB       0.43044     0.30629     0.12406    -0.05178    -0.04076    -0.04966
  external pressure =        0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5802.57
      direct lattice vectors                 reciprocal lattice vectors
    17.981978860 -0.076465791 -0.100109777     0.055613994  0.000240364  0.000312422
    -0.076749403 17.931347638 -0.133480519     0.000239479  0.055772377  0.000415803
    -0.100527144 -0.133747398 17.997655167     0.000311122  0.000414976  0.055567615

  length of vectors
    17.982420102 17.932008690 17.998432864     0.055615390  0.055774441  0.055570036


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.621E+02 0.106E+03   -.157E+03 -.614E+02 -.105E+03   -.215E+01 -.669E+00 -.436E+00
   0.155E+03 0.544E+02 0.989E+02   -.153E+03 -.540E+02 -.969E+02   -.195E+01 -.397E+00 -.203E+01
   0.155E+03 0.597E+02 0.111E+03   -.153E+03 -.593E+02 -.109E+03   -.173E+01 -.476E+00 -.215E+01
   0.159E+03 0.665E+02 0.933E+02   -.157E+03 -.657E+02 -.929E+02   -.222E+01 -.812E+00 -.438E+00
   0.148E+03 0.559E+02 0.128E+03   -.146E+03 -.557E+02 -.126E+03   -.180E+01 -.156E+00 -.248E+01
   0.155E+03 0.677E+02 0.731E+02   -.153E+03 -.668E+02 -.724E+02   -.245E+01 -.895E+00 -.746E+00
   0.154E+03 0.640E+02 0.125E+03   -.152E+03 -.635E+02 -.124E+03   -.241E+01 -.499E+00 -.573E+00
   0.149E+03 0.696E+02 0.735E+02   -.147E+03 -.689E+02 -.712E+02   -.210E+01 -.684E+00 -.230E+01
   -.756E+02 -.635E+02 0.159E+03   0.742E+02 0.619E+02 -.157E+03   0.140E+01 0.164E+01 -.237E+01
   -.709E+02 -.668E+02 0.963E+02   0.694E+02 0.650E+02 -.939E+02   0.156E+01 0.178E+01 -.243E+01
   -.782E+02 -.679E+02 0.156E+03   0.767E+02 0.663E+02 -.153E+03   0.147E+01 0.159E+01 -.222E+01
   -.738E+02 -.851E+02 0.986E+02   0.722E+02 0.833E+02 -.960E+02   0.151E+01 0.183E+01 -.253E+01
   -.969E+02 -.636E+02 0.137E+03   0.955E+02 0.620E+02 -.135E+03   0.146E+01 0.165E+01 -.227E+01
   -.101E+03 -.638E+02 0.125E+03   0.991E+02 0.622E+02 -.122E+03   0.149E+01 0.166E+01 -.240E+01
   -.954E+02 -.701E+02 0.141E+03   0.939E+02 0.684E+02 -.139E+03   0.145E+01 0.171E+01 -.242E+01
   -.972E+02 -.667E+02 0.123E+03   0.957E+02 0.650E+02 -.120E+03   0.149E+01 0.160E+01 -.227E+01
   -.976E+02 0.163E+03 -.109E+03   0.963E+02 -.161E+03 0.108E+03   0.127E+01 -.183E+01 0.133E+01
   -.121E+03 0.126E+03 -.682E+02   0.120E+03 -.123E+03 0.670E+02   0.108E+01 -.228E+01 0.123E+01
   -.933E+02 0.173E+03 -.106E+03   0.921E+02 -.171E+03 0.105E+03   0.125E+01 -.180E+01 0.107E+01
   -.123E+03 0.133E+03 -.699E+02   0.122E+03 -.130E+03 0.685E+02   0.116E+01 -.236E+01 0.135E+01
   -.141E+03 0.127E+03 -.819E+02   0.140E+03 -.125E+03 0.807E+02   0.112E+01 -.229E+01 0.118E+01
   -.135E+03 0.131E+03 -.769E+02   0.133E+03 -.128E+03 0.756E+02   0.116E+01 -.233E+01 0.131E+01
   -.146E+03 0.134E+03 -.848E+02   0.145E+03 -.132E+03 0.835E+02   0.111E+01 -.235E+01 0.129E+01
   -.135E+03 0.129E+03 -.737E+02   0.133E+03 -.127E+03 0.725E+02   0.116E+01 -.231E+01 0.120E+01
   0.169E+03 -.411E+02 -.138E+03   -.167E+03 0.395E+02 0.136E+03   -.200E+01 0.162E+01 0.113E+01
   0.163E+03 -.363E+02 -.129E+03   -.161E+03 0.348E+02 0.128E+03   -.200E+01 0.151E+01 0.121E+01
   0.170E+03 -.441E+02 -.139E+03   -.168E+03 0.425E+02 0.138E+03   -.195E+01 0.158E+01 0.116E+01
   0.167E+03 -.441E+02 -.129E+03   -.165E+03 0.425E+02 0.128E+03   -.204E+01 0.160E+01 0.115E+01
   0.141E+03 -.596E+02 -.163E+03   -.139E+03 0.586E+02 0.162E+03   -.212E+01 0.102E+01 0.100E+01
   0.165E+03 -.393E+02 -.122E+03   -.163E+03 0.377E+02 0.121E+03   -.209E+01 0.160E+01 0.118E+01
   0.139E+03 -.772E+02 -.157E+03   -.137E+03 0.762E+02 0.156E+03   -.215E+01 0.102E+01 0.956E+00
   0.162E+03 -.403E+02 -.125E+03   -.160E+03 0.388E+02 0.124E+03   -.203E+01 0.149E+01 0.121E+01
   0.120E+03 0.827E+02 0.104E+03   -.119E+03 -.813E+02 -.103E+03   -.809E+00 -.140E+01 -.112E+01
   0.653E+02 0.956E+02 0.937E+02   -.640E+02 -.943E+02 -.925E+02   -.134E+01 -.123E+01 -.118E+01
   0.117E+03 0.750E+02 0.108E+03   -.116E+03 -.737E+02 -.107E+03   -.704E+00 -.131E+01 -.991E+00
   0.659E+02 0.925E+02 0.905E+02   -.644E+02 -.912E+02 -.892E+02   -.146E+01 -.135E+01 -.124E+01
   0.327E+02 0.938E+02 0.914E+02   -.312E+02 -.925E+02 -.903E+02   -.151E+01 -.125E+01 -.114E+01
   0.528E+02 0.958E+02 0.916E+02   -.513E+02 -.945E+02 -.904E+02   -.155E+01 -.131E+01 -.126E+01
   0.344E+02 0.880E+02 0.947E+02   -.327E+02 -.866E+02 -.935E+02   -.165E+01 -.142E+01 -.127E+01
   0.509E+02 0.917E+02 0.890E+02   -.495E+02 -.905E+02 -.878E+02   -.143E+01 -.122E+01 -.118E+01
   -.739E+02 -.187E+03 0.117E+03   0.724E+02 0.186E+03 -.116E+03   0.144E+01 0.110E+01 -.115E+01
   -.841E+02 -.191E+03 0.123E+03   0.830E+02 0.189E+03 -.122E+03   0.112E+01 0.168E+01 -.987E+00
   -.637E+02 -.185E+03 0.124E+03   0.625E+02 0.183E+03 -.123E+03   0.121E+01 0.183E+01 -.105E+01
   -.864E+02 -.186E+03 0.119E+03   0.851E+02 0.185E+03 -.118E+03   0.130E+01 0.105E+01 -.109E+01
   -.148E+03 -.168E+03 0.140E+03   0.148E+03 0.167E+03 -.139E+03   0.669E+00 0.172E+01 -.800E+00
   -.958E+02 -.187E+03 0.117E+03   0.945E+02 0.186E+03 -.116E+03   0.129E+01 0.102E+01 -.109E+01
   -.154E+03 -.173E+03 0.139E+03   0.153E+03 0.172E+03 -.138E+03   0.670E+00 0.111E+01 -.893E+00
   -.931E+02 -.190E+03 0.118E+03   0.920E+02 0.189E+03 -.117E+03   0.111E+01 0.176E+01 -.952E+00
   -.977E+02 0.137E+03 -.733E+02   0.961E+02 -.136E+03 0.721E+02   0.167E+01 -.131E+01 0.117E+01
   -.106E+03 0.147E+03 -.868E+02   0.104E+03 -.145E+03 0.859E+02   0.157E+01 -.212E+01 0.899E+00
   -.953E+02 0.143E+03 -.685E+02   0.937E+02 -.141E+03 0.675E+02   0.162E+01 -.215E+01 0.102E+01
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   0.128E+03 0.574E+02 -.107E+03   -.125E+03 -.664E+02 0.106E+03   -.291E+01 0.899E+01 0.966E+00
   0.129E+03 0.576E+02 -.114E+03   -.126E+03 -.664E+02 0.113E+03   -.299E+01 0.881E+01 0.109E+01
   0.124E+03 0.594E+02 -.947E+02   -.121E+03 -.685E+02 0.937E+02   -.305E+01 0.908E+01 0.103E+01
   0.127E+03 0.648E+02 -.144E+03   -.125E+03 -.737E+02 0.143E+03   -.227E+01 0.893E+01 0.951E+00
   0.124E+03 0.543E+02 -.902E+02   -.121E+03 -.632E+02 0.891E+02   -.335E+01 0.894E+01 0.109E+01
   0.126E+03 0.648E+02 -.147E+03   -.124E+03 -.738E+02 0.146E+03   -.200E+01 0.907E+01 0.107E+01
   -.969E+02 -.117E+03 -.913E+02   0.949E+02 0.128E+03 0.901E+02   0.204E+01 -.113E+02 0.120E+01
   -.941E+02 -.122E+03 -.142E+03   0.929E+02 0.134E+03 0.140E+03   0.119E+01 -.113E+02 0.166E+01
   -.960E+02 -.119E+03 -.915E+02   0.938E+02 0.130E+03 0.903E+02   0.218E+01 -.114E+02 0.118E+01
   -.987E+02 -.128E+03 -.144E+03   0.976E+02 0.139E+03 0.142E+03   0.107E+01 -.112E+02 0.159E+01
   -.106E+03 -.117E+03 -.106E+03   0.104E+03 0.128E+03 0.105E+03   0.207E+01 -.114E+02 0.106E+01
   -.109E+03 -.119E+03 -.115E+03   0.107E+03 0.130E+03 0.114E+03   0.191E+01 -.112E+02 0.110E+01
   -.108E+03 -.120E+03 -.105E+03   0.106E+03 0.131E+03 0.104E+03   0.198E+01 -.112E+02 0.108E+01
   -.108E+03 -.120E+03 -.116E+03   0.106E+03 0.131E+03 0.115E+03   0.194E+01 -.113E+02 0.107E+01
   0.116E+03 -.118E+03 0.114E+03   -.113E+03 0.129E+03 -.113E+03   -.299E+01 -.110E+02 -.122E+01
   0.115E+03 -.118E+03 0.123E+03   -.112E+03 0.129E+03 -.121E+03   -.302E+01 -.111E+02 -.117E+01
   0.119E+03 -.118E+03 0.116E+03   -.116E+03 0.129E+03 -.115E+03   -.304E+01 -.110E+02 -.120E+01
   0.117E+03 -.120E+03 0.121E+03   -.114E+03 0.131E+03 -.120E+03   -.294E+01 -.110E+02 -.113E+01
   -.249E+02 -.217E+03 -.158E+02   0.284E+02 0.227E+03 0.177E+02   -.353E+01 -.100E+02 -.187E+01
   0.116E+03 -.118E+03 0.125E+03   -.113E+03 0.129E+03 -.124E+03   -.297E+01 -.111E+02 -.120E+01
   -.252E+02 -.225E+03 -.157E+02   0.285E+02 0.235E+03 0.177E+02   -.336E+01 -.101E+02 -.199E+01
   0.116E+03 -.120E+03 0.125E+03   -.113E+03 0.131E+03 -.124E+03   -.301E+01 -.110E+02 -.121E+01
   0.364E+02 -.288E+02 -.616E+01   -.364E+02 0.288E+02 0.616E+01   0.700E-01 -.432E-01 -.494E-01
   0.326E+02 -.374E+02 0.783E+00   -.327E+02 0.374E+02 -.649E+00   0.149E+00 -.525E-01 -.127E+00
 -----------------------------------------------------------------------------------------------
   0.697E+02 0.331E+02 0.293E+02   0.254E-11 -.220E-12 -.146E-11   -.690E+02 -.334E+02 -.299E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34567      1.40341      1.35896        -0.026725      0.011584     -0.004544
      1.28329      1.33405     10.37331        -0.010483      0.004801     -0.035239
      1.30168     10.37105      1.29613        -0.014802     -0.000958     -0.029846
      1.25397     10.30386     10.29813        -0.007343     -0.006662     -0.004658
     10.34284      1.36150      1.29787        -0.031223     -0.033645     -0.054544
     10.29963      1.29260     10.32714        -0.030613      0.025813     -0.001381
     10.30679     10.32649      1.22815        -0.105282      0.011287     -0.077392
     10.25305     10.26581     10.26122        -0.070368     -0.000993     -0.015255
      7.64068      7.65094      1.27402         0.001408      0.007165      0.002555
      7.60102      7.59476     10.31745        -0.011729     -0.019536     -0.008943
      7.60696     16.61746      1.20873         0.003700      0.003305      0.011874
      7.55710     16.53816     10.24603        -0.019640     -0.010781     -0.010046
     16.63941      7.61330      1.24113         0.002918      0.013204      0.015731
     16.58760      7.54234     10.24962         0.008363      0.010916     -0.000072
     16.59983     16.56742      1.17423        -0.006319      0.002345      0.008601
     16.55547     16.50691     10.18358         0.017439     -0.010892     -0.011766
      7.66541      1.22486      7.60767        -0.030358      0.006810      0.005931
      7.64871      1.22848     16.60725        -0.008134      0.008089      0.007193
      7.63628     10.19718      7.54520        -0.025537     -0.004498      0.012357
      7.60853     10.19424     16.54027        -0.012626      0.003200      0.019066
     16.69308      1.25729      7.55603         0.011432     -0.001925     -0.020935
     16.63682      1.19079     16.55719        -0.011676     -0.000517      0.029505
     16.64767     10.22241      7.49104         0.002135      0.010424     -0.007334
     16.60190     10.15460     16.48886        -0.008081      0.006242      0.020467
      1.33553      7.60403      7.68750         0.009637      0.004259      0.000287
      1.28929      7.53306     16.68892         0.000520      0.004193      0.014773
      1.29516     16.56190      7.61948         0.006991     -0.011319      0.000401
      1.25638     16.49836     16.62208        -0.000110     -0.007274      0.029030
     10.36805      7.63956      7.64330         0.020695      0.002349      0.009396
     10.29185      7.49738     16.64117         0.011750      0.006323      0.035052
     10.33290     16.59366      7.58306         0.003757      0.018401     -0.018433
     10.24765     16.45525     16.57070         0.004059     -0.001658      0.019564
      5.71695      5.79650      5.77436        -0.018111      0.026522      0.013062
      5.72930      5.71362     14.79123         0.003016      0.011951     -0.008233
      5.66651     14.75961      5.71357        -0.014287      0.021982     -0.001052
      5.69548     14.66927     14.72567         0.009393     -0.006907     -0.002994
     14.77699      5.74616      5.73371        -0.003079      0.019481     -0.026118
     14.72618      5.66955     14.74314         0.004382      0.011202      0.009054
     14.74462     14.69908      5.67185         0.001806     -0.001355     -0.015047
     14.68295     14.63706     14.67101         0.007277     -0.010449      0.006901
      3.04953      3.11874      5.77523        -0.005745      0.011339      0.008797
      3.00577      3.05490     14.78170         0.007111      0.033533      0.007927
      3.01087     12.09073      5.70832        -0.010233     -0.005996      0.008260
      2.97075     12.02673     14.71566        -0.003446     -0.005837      0.003719
     12.13400      3.06487      5.71861        -0.004161      0.012671      0.001651
     12.01104      3.01898     14.73306        -0.009201      0.019887      0.015997
     12.09246     12.03293      5.65543         0.017329     -0.014785     -0.007418
     11.96968     11.98687     14.66466         0.004881      0.005037      0.011634
      3.11331      5.72425      3.02837         0.001404      0.019138     -0.001222
      3.06601      5.66343     12.05110         0.009423      0.014320     -0.013354
      3.07608     14.69131      2.96908        -0.007560     -0.010263     -0.006950
      3.03124     14.61722     11.97544         0.014157     -0.012974     -0.005161
     12.13577      5.69098      2.98773         0.001030     -0.004238     -0.010160
     12.08033      5.62995     12.00488        -0.003252      0.018718      0.002421
     12.09619     14.64624      2.91450         0.007463     -0.004029      0.003422
     12.03610     14.59310     11.94083         0.000373     -0.017511      0.015208
      5.80726      3.06103      3.13236         0.013604      0.012289      0.004178
      5.76283      2.97695     12.17161         0.014176      0.000945     -0.001466
      5.77003     12.02584      3.07577        -0.010410      0.003916      0.006682
      5.72692     11.95768     12.09473        -0.006187     -0.011066      0.008903
     14.81399      3.01663      3.09195         0.010385      0.004548      0.000308
     14.75757      2.95449     12.09504         0.006069      0.036382      0.028926
     14.77411     11.98859      3.02135         0.004073     -0.012646     -0.009079
     14.71724     11.91763     12.03560         0.010512     -0.013772      0.020598
      2.07426      4.30473     17.94819         0.000080      0.021910      0.017943
      2.11557      4.37492      8.94930         0.000720      0.029196     -0.014803
      2.03601     13.27112     17.88005        -0.011981     -0.023107      0.011620
      2.08408     13.33880      8.88477         0.001006     -0.027745     -0.023266
     11.07273      4.26996     17.89695         0.003733      0.026382      0.027525
     11.16418      4.31389      8.94654        -0.030425      0.061704     -0.040607
     11.03440     13.22843     17.83092         0.037644     -0.054763      0.043252
     11.12169     13.27593      8.87850        -0.006339     -0.032545     -0.035475
      8.93293      2.12703      4.31263         0.038238      0.006561      0.003643
      8.90916      2.08590     13.37248        -0.027971      0.031001      0.006863
      8.90724     11.08226      4.24344         0.078807     -0.042021      0.017323
      8.85646     11.06769     13.30774         0.000655      0.000638      0.014779
     17.93846      2.11719      4.30798         0.004653      0.000465     -0.007977
     17.87707      2.06176     13.32357         0.001054      0.033656      0.031073
     17.88519     11.09772      4.25156        -0.006497     -0.039656     -0.018965
     17.84977     11.02031     13.24864         0.003139     -0.017985      0.010820
      8.97157      6.67008      4.35023         0.070588      0.047806     -0.025009
      8.85910     15.51615     13.34656        -0.015726     -0.035536      0.027609
     17.87643      6.51776     13.36115         0.007718      0.040853      0.018966
     -0.09113     15.62341      4.38809         0.005954     -0.024851     -0.015267
      4.44558      8.91057      6.65288        -0.018825      0.023499     -0.018733
      4.38871      8.84507     15.64503        -0.002478      0.014212      0.014248
      4.46568     -0.06207      6.69915         0.000207      0.005631     -0.008405
      4.43993     -0.13534     15.72444         0.025151     -0.008612      0.032925
     13.44166      8.87119      6.58849        -0.032388      0.035171     -0.081460
     13.39779      8.79622     15.60857         0.017129      0.045427      0.095058
     13.41946     17.82048      6.54105        -0.006656     -0.034185     -0.092867
     13.42220     -0.16365     15.65876         0.010257     -0.011911      0.078850
      2.04451     17.80048     13.31738         0.019563     -0.026539      0.001231
      2.13290      8.90292      4.37055        -0.020002      0.011881     -0.007466
     11.10206     17.82302      4.25502        -0.013411     -0.018838     -0.016624
     11.08692      8.80331     13.33281         0.005398      0.004346      0.015759
      6.74220      4.47190     -0.05696         0.016378      0.022597      0.013943
      6.65193      4.42213      8.99339         0.015705      0.013945     -0.003700
      6.70451     13.43498     -0.12119         0.020994     -0.015410      0.025049
      6.61248     13.38538      8.92283         0.003309     -0.025091      0.002066
     15.73266      4.43355     -0.10458        -0.011984      0.038351      0.037940
     15.68036      4.36555      8.89204         0.031385      0.068666     -0.029487
     15.69098     13.39454     -0.17343        -0.033115     -0.055944      0.021255
     15.64268     13.32688      8.82985         0.008197     -0.049726     -0.019439
      8.89751      6.55616     13.41473         0.005877      0.009709      0.011294
      8.92302     15.61966      4.28829         0.050994      0.008291     -0.014358
     17.92306      6.58162      4.34847         0.011588      0.051617     -0.007623
     17.83844     15.47901     13.28903         0.003048     -0.047918      0.011962
      4.38916      8.90972      2.13718        -0.020933      0.005060      0.027124
      4.34742      8.85799     11.13577         0.005236     -0.003012     -0.016278
      4.36024     17.88195      2.05820         0.011041     -0.011661      0.010252
      4.29442     17.79472     11.08409         0.027277     -0.024065     -0.017967
     13.39756      8.88315      2.07659        -0.030402      0.044689      0.008042
     13.33339      8.80730     11.09164         0.002846      0.021105     -0.021174
     13.34662     17.83172      2.02044        -0.013083     -0.018726      0.017525
     13.30974     17.77901     11.01456         0.011630     -0.059791      0.012855
      4.43015      2.18134     -0.03679         0.007171      0.004226      0.017576
      4.36184      2.09945      8.96646        -0.022337     -0.016246      0.004468
      4.39159     11.14770     -0.10256         0.001444     -0.006851      0.019745
      4.33605     11.08223      8.89667        -0.003027     -0.003834     -0.009306
     13.42544      2.14336     -0.08562         0.002328      0.015412      0.032794
     13.38370      2.07250      8.91746        -0.038239      0.053959     -0.084186
     13.38642     11.10745     -0.14958         0.019496     -0.055950      0.072548
     13.33808     11.03816      8.84644        -0.017360     -0.008104     -0.032425
      2.15669     -0.02623      4.44721        -0.000119     -0.006059     -0.001049
      2.06947      8.88204     13.39438        -0.003492      0.005598      0.008082
     11.11325     -0.12951     13.40976        -0.061152     -0.009417      0.069755
     11.12750      8.90711      4.33105         0.066799     -0.010093     -0.058355
      6.67295      8.90173      4.38075        -0.013550      0.005888      0.014744
      6.62537      8.82755     13.39520        -0.004873     -0.001454     -0.006833
      6.63191     17.85878      4.31339        -0.001207      0.028967      0.024251
      6.58907     17.78163     13.32737        -0.007346      0.006334     -0.007962
     15.66295      8.85574      4.33216         0.014405      0.002680      0.021212
     15.61375      8.78609     13.33927         0.004944      0.009802     -0.019827
     15.63000     17.81467      4.26434        -0.011885     -0.000190      0.012433
     15.57616     17.75008     13.27205        -0.013644      0.022696     -0.004492
     -0.01322      4.43262      2.18926         0.003247     -0.018280      0.002395
     -0.06826      4.36741     11.19406         0.010757     -0.014063     -0.000583
     -0.05424     13.39679      2.12094         0.018422     -0.000659     -0.000800
     -0.10307     13.32787     11.12633         0.006677      0.000717     -0.002392
      8.98244      4.39703      2.13075        -0.005432     -0.011204      0.005668
      8.93852      4.32959     11.15819        -0.005344     -0.037825     -0.008000
      8.94653     13.35289      2.06554        -0.004835      0.023902      0.018513
      8.89527     13.29073     11.08390        -0.003233      0.005268     -0.004227
      8.86601      4.33412     15.65701        -0.014423     -0.012463     -0.024585
      8.82701     13.29771     15.59111        -0.018355     -0.005931     -0.016486
     17.89643      4.36249      6.59773         0.001627     -0.008175      0.021891
     17.84903      4.29680     15.60665        -0.000795     -0.006395     -0.014368
     17.85966     13.32697      6.53701        -0.006307      0.004304      0.012237
     17.81152     13.25757     15.53810        -0.002381      0.021425     -0.018399
      4.42073      6.63579      8.90703         0.002861     -0.017585      0.017556
      4.37532      6.56516     17.90593        -0.004094     -0.014685     -0.017127
      4.38253     15.59449      8.83902         0.008895      0.002521     -0.015995
      4.33914     15.52101     17.84159         0.008299      0.005020     -0.005923
     13.43132      6.60028      8.85707         0.006749     -0.032678      0.016306
     13.37159      6.52486     17.85959         0.003126     -0.028035     -0.017851
     13.39511     15.55096      8.79593         0.006498      0.000258      0.010781
     13.33145     15.48708     17.78800        -0.000407      0.009449     -0.017796
      0.16118      0.17477      0.15185        -0.020227      0.001291     -0.009416
      0.10234      0.10179      9.14163        -0.010610      0.007632      0.002380
      0.11620      9.13945      0.07708         0.012492     -0.010813     -0.022626
      0.06577      9.07806      9.08309         0.001598     -0.010003      0.012729
      9.14938      0.13142      0.08638        -0.017438     -0.005310     -0.048106
      9.10885      0.06561      9.09850        -0.039930      0.031240      0.018818
      9.11737      9.10371      0.03472        -0.060727     -0.011104     -0.053364
      9.06877      9.04455      9.01928        -0.057851     -0.018497      0.020071
      4.42113      4.42249      4.44081        -0.020122      0.004292      0.038704
      4.39016      4.35110     13.46188         0.008077     -0.017540     -0.039149
      4.39887     13.38374      4.38047        -0.026133      0.008812      0.004844
      4.34058     13.31950     13.38812        -0.007500      0.002987     -0.005918
     13.44853      4.38427      4.39490         0.031916     -0.059482      0.018680
     13.37536      4.31581     13.40357        -0.000028     -0.017349     -0.010436
     13.39248     13.34171      4.32924         0.024953      0.037698      0.009898
     13.34784     13.27581     13.33651         0.003431      0.021602     -0.008711
      3.19202      3.19031      8.03406        -0.000231     -0.032611      0.021700
      3.15977      3.13245     17.04263        -0.010302     -0.024856     -0.010254
      3.17136     12.17216      7.96811        -0.015474      0.002084      0.033024
      3.12140     12.09519     16.96879        -0.020807     -0.014527     -0.001941
     12.22156      3.16161      7.97989        -0.031931      0.013228      0.041599
     12.15522      3.09311     16.98640        -0.020393     -0.033782     -0.012870
     12.17034     12.11783      7.90188        -0.028309      0.022280      0.063832
     12.11768     12.05283     16.92517        -0.059926      0.041909     -0.013816
      5.60266      5.64691      8.02054        -0.025803     -0.045446     -0.005377
      5.56339      5.58194     17.03562         0.003500     -0.000900     -0.023872
      5.56636     14.60938      7.95516        -0.014803     -0.025287      0.004058
      5.52656     14.53992     16.96745        -0.008674     -0.004361     -0.030307
     14.60507      5.61050      7.97747         0.011950     -0.022614      0.010315
     14.55453      5.54214     16.98357         0.011237     -0.045327     -0.034815
     14.56307     14.56071      7.91099         0.011969     -0.009551     -0.007414
     14.51202     14.50067     16.91444         0.001369      0.004370     -0.041092
      5.66728      3.25459      0.92669        -0.000649      0.017821      0.017305
      5.59251      3.17294      9.94541        -0.021941      0.012833      0.062478
      5.63151     12.21681      0.86445         0.000984      0.016306      0.007665
      5.55570     12.15052      9.88910        -0.038837      0.051050      0.044285
     14.65752      3.21700      0.88189        -0.004980     -0.006685      0.001689
     14.60429      3.15173      9.88230         0.017986      0.019027      0.050186
     14.61672     12.18017      0.82093         0.000405      0.052770     -0.042915
     14.56486     12.10798      9.81606         0.016119      0.021781      0.020485
      3.26686      5.73719      0.79046        -0.022382      0.025698     -0.020305
      3.20631      5.67714      9.78646         0.011059      0.009114     -0.031301
      3.22865     14.69632      0.72136         0.002343      0.028535     -0.016667
      3.17735     14.63470      9.72640        -0.023709      0.044208      0.002362
     12.25956      5.70019      0.73941        -0.013158     -0.007807     -0.035312
     12.23068      5.64436      9.75754        -0.013598     -0.018338     -0.014606
     12.22406     14.65939      0.67548        -0.029698      0.039659     -0.015307
     12.19059     14.59396      9.68557         0.013805      0.015184      0.009192
      8.03041      3.31328      3.16480         0.034444     -0.016967      0.026166
      7.99939      3.21759     12.17214         0.004610     -0.017410     -0.029119
      8.00629     12.25859      3.10235        -0.011686      0.028411     -0.036770
      7.95073     12.18849     12.09691        -0.012851      0.002235     -0.020572
     17.03479      3.24559      3.10860         0.041876     -0.027242     -0.011634
     16.97620      3.18482     12.11558        -0.002669     -0.004221     -0.031633
     16.98487     12.21901      3.03994         0.063801     -0.019363      0.018582
     16.94339     12.14395     12.04578         0.022882     -0.018918     -0.009423
      7.98739      5.58487      5.60725        -0.023735     -0.059188      0.061561
      7.97160      5.49263     14.66074         0.010388     -0.006819      0.009883
      7.94008     14.53583      5.54927        -0.011383     -0.013237      0.004463
      7.92942     14.44807     14.59160         0.011523      0.021515      0.003906
     17.00504      5.51844      5.59939         0.014431     -0.003655      0.014210
     16.95361      5.44882     14.60870         0.004856      0.008481      0.003446
     16.96726     14.47860      5.53603         0.015500      0.022377      0.010419
     16.91804     14.41398     14.53967         0.027801      0.020495     -0.006183
      0.88918      5.58975      3.19659         0.030938     -0.011247      0.019351
      0.82847      5.52309     12.20475         0.047325     -0.013327      0.008556
      0.84480     14.55189      3.13127         0.005368      0.001082      0.027972
      0.80028     14.48593     12.13236         0.032106      0.000556      0.014147
      9.89345      5.54325      3.14857        -0.001271     -0.004722      0.053698
      9.84793      5.48242     12.16265         0.016719     -0.015581      0.001412
      9.85922     14.49732      3.08742         0.008977      0.017942      0.045927
      9.79700     14.44524     12.08757         0.028187     -0.004212      0.020545
      0.81795      3.25173      5.72541         0.014296     -0.017605      0.036594
      0.76480      3.18179     14.73712        -0.003463     -0.005787      0.030443
      0.77429     12.21556      5.66517         0.005075     -0.017905      0.028769
      0.73569     12.14934     14.66645         0.009760     -0.018072      0.011184
      9.87106      3.20506      5.63427         0.018698      0.017475      0.008604
      9.77272      3.14430     14.68798        -0.007134     -0.017401      0.016064
      9.83050     12.15492      5.57617         0.009914      0.044239      0.010210
      9.72781     12.11079     14.62002        -0.014766     -0.004406      0.014945
      3.24292      7.97024      3.23430         0.002067      0.017754      0.010373
      3.18133      7.86697     12.24861         0.005684     -0.028490     -0.007663
      3.19893     16.88923      3.17451        -0.004361     -0.005942      0.016713
      3.14540     16.86255     12.18205         0.027659      0.001731     -0.031508
     12.23374      7.88358      3.19190        -0.012056      0.013844      0.043066
     12.18481      7.87515     12.18709         0.003164     -0.004400     -0.012581
     12.20429     16.88565      3.11705         0.003833      0.045521      0.024501
     12.14184     16.79160     12.12653        -0.001375     -0.018542     -0.005346
      5.70253      8.01730      5.56654         0.021016      0.008062      0.014863
      5.65282      7.95024     14.58094         0.017964     -0.002138      0.016514
      5.66251     16.97754      5.50071         0.017791      0.056967      0.023230
      5.61257     16.90038     14.50998         0.014843     -0.005822      0.009133
     14.68772      7.97553      5.51567         0.051393     -0.008138      0.028734
     14.63817      7.90285     14.52220         0.035433     -0.048745     -0.031040
     14.65718     16.92514      5.44678         0.005885      0.040593      0.025540
     14.60434     16.87205     14.45874         0.015658      0.011297      0.001950
      3.23510      0.86801      5.66774        -0.010371      0.021241      0.033268
      3.18251      0.84092     14.68865        -0.004881      0.053102      0.019364
      3.19605      9.88316      5.60832        -0.009946      0.007280      0.015755
      3.14920      9.77282     14.61739        -0.010157      0.010601      0.004893
     12.23242      0.86274      5.63904        -0.025135     -0.028002      0.027793
     12.18316      0.76485     14.63304        -0.001716      0.024725      0.012087
     12.19506      9.79945      5.56184        -0.001403     -0.051193      0.042897
     12.14461      9.77635     14.57264        -0.020966      0.042423     -0.009580
      5.73144      0.82033      3.26312         0.001660      0.016128      0.020350
      5.68036      0.72775     12.26961         0.008504     -0.005965     -0.015906
      5.69512      9.78269      3.19185        -0.019145      0.017358      0.009228
      5.64725      9.71659     12.20620        -0.006175     -0.018184     -0.000605
     14.72218      0.77080      3.21298        -0.000895     -0.016806      0.006562
     14.67197      0.71275     12.21956         0.038048      0.018194      0.049876
     14.68090      9.75446      3.15807        -0.047064     -0.007529     -0.033929
     14.63457      9.67049     12.14647         0.011944     -0.005757      0.013704
      7.66849      7.72839      3.50183         0.030797     -0.019972     -0.005121
      7.61689      7.63233     12.53707        -0.021314     -0.022881      0.010705
      7.61793     16.66665      3.44311        -0.000418     -0.008960     -0.004925
      7.57815     16.59046     12.46273        -0.005162     -0.006133      0.007162
     16.64240      7.65630      3.47125         0.014860     -0.020938      0.022287
     16.59909      7.59395     12.47349         0.005368     -0.015252      0.019759
     16.61598     16.62308      3.39986         0.002288      0.004869     -0.003743
     16.55910     16.55301     12.41107        -0.010066     -0.010141      0.008757
      1.16900      1.17973      3.40734         0.006993      0.007548      0.000296
      1.10287      1.09684     12.37808        -0.010934     -0.017383     -0.092447
      1.11279     10.13505      3.29786        -0.015758     -0.037035      0.012849
      1.07841     10.08165     12.34709         0.020961      0.007308     -0.005210
     10.14859      1.08670      3.28533        -0.088093     -0.090898     -0.016441
     10.11852      1.07037     12.36692        -0.005928      0.032429     -0.018922
     10.13656     10.08753      3.26443        -0.038251     -0.019713      0.033625
     10.06651     10.02976     12.25521        -0.041922     -0.016519     -0.030161
      1.11922      7.73787      5.38712         0.029738      0.015387      0.014365
      1.06426      7.68286     14.39712        -0.015157      0.021208     -0.002977
      1.07924     16.70859      5.32257        -0.001041      0.036680      0.037899
      1.03542     16.63155     14.32683        -0.005449     -0.004355      0.034892
     10.12224      7.72330      5.35419        -0.118218     -0.046984      0.027015
     10.07743      7.63680     14.34777        -0.012361     -0.022552      0.000549
     10.07873     16.65883      5.28797        -0.014899      0.004327     -0.000750
     10.02771     16.60439     14.27913         0.001447      0.023075     -0.002189
      7.70900      1.09463      5.33966         0.033132      0.024223      0.036994
      7.65218      1.04237     14.33165        -0.007114      0.023445     -0.006814
      7.67498     10.07214      5.27037        -0.022488      0.014418      0.032287
      7.61803     10.01298     14.26959        -0.017513      0.016288      0.007182
     16.68968      1.07285      5.27635        -0.013609      0.014086      0.021824
     16.64243      1.00450     14.28411        -0.031157     -0.008005      0.014964
     16.64652     10.04081      5.21583         0.042496      0.028443      0.021185
     16.59731      9.97616     14.21405         0.007804      0.027031     -0.013355
      3.56551      7.60042      7.68583         0.042357     -0.037521     -0.047466
      3.51776      7.53352     16.69289         0.009945      0.001769     -0.038744
      3.52739     16.55103      7.61182         0.021606     -0.025109     -0.031031
      3.48235     16.48939     16.62728         0.013779     -0.023954     -0.038148
     12.57316      7.56555      7.64054         0.009451     -0.037769      0.013489
     12.51434      7.49334     16.64751         0.004599     -0.019698     -0.060489
     12.53601     16.51231      7.57724         0.041615     -0.006078     -0.008382
     12.47375     16.45616     16.57460         0.012021      0.008737     -0.037748
      3.34425      1.16258      1.18355        -0.022597     -0.025430     -0.016571
      3.28863      1.06786     10.18388        -0.022005     -0.010355     -0.058619
      3.31066     10.12539      1.11361        -0.014622     -0.033565     -0.024716
      3.25239     10.06234     10.11555        -0.016270     -0.053950     -0.014267
     12.34842      1.11752      1.12663        -0.033589     -0.041895     -0.030568
     12.29342      1.04992     10.12732        -0.107853     -0.021053     -0.031561
     12.29331     10.09118      1.06736         0.077418     -0.059037     -0.037126
     12.25083     10.01681     10.05466        -0.030166     -0.051254     -0.032736
      5.39513      1.10655      7.79313        -0.037335      0.060640      0.014034
      5.36207      1.04413     16.80961        -0.008129      0.009348     -0.023671
      5.37506     10.08646      7.73743        -0.052578      0.025637      0.028173
      5.32079     10.01855     16.73129        -0.022759      0.025177     -0.029725
     14.40646      1.07619      7.75633         0.036191      0.009539     -0.012373
     14.34851      1.01250     16.74603        -0.002573      0.021578     -0.043448
     14.35907     10.05124      7.66836         0.014785      0.081538      0.018550
     14.32214      9.97187     16.69804        -0.031846     -0.000190     -0.034579
      5.36974      7.69898      1.07001        -0.015150     -0.010945     -0.009235
      5.32829      7.64007     10.05632         0.012156     -0.011933     -0.017784
      5.33931     16.66261      0.99303        -0.005387     -0.004883     -0.011755
      5.28232     16.58623     10.00376        -0.004935      0.008369     -0.003816
     14.37168      7.66112      1.01186         0.024661      0.010601      0.013321
     14.31780      7.60595     10.01485         0.035735      0.002005     -0.007107
     14.32597     16.61961      0.95221         0.004730     -0.002453     -0.005875
     14.28566     16.56245      9.94500         0.050020     -0.011948     -0.032914
      7.72385      3.48090      7.66680         0.002296      0.008768      0.021566
      7.68423      3.44949     16.64519         0.003839      0.015389     -0.028004
      7.67985     12.44232      7.60136         0.001774      0.002325      0.018105
      7.64457     12.41464     16.58023        -0.008145      0.020685     -0.012278
     16.71587      3.47839      7.58959         0.008213      0.014466     -0.027273
     16.66727      3.41286     16.59545         0.006773     -0.008567     -0.031320
     16.67562     12.44338      7.52440        -0.003486      0.024754     -0.001017
     16.63136     12.37420     16.52637         0.004178      0.015935     -0.016308
      1.13454      3.44361      1.22561         0.008315     -0.001744     -0.009306
      1.07206      3.37966     10.21927         0.017236     -0.002447     -0.015958
      1.09107     12.41251      1.15035         0.009965      0.009541     -0.023794
      1.04234     12.34196     10.15757         0.016473     -0.004471     -0.007609
     10.12582      3.40761      1.16560        -0.019764     -0.026852     -0.004485
     10.07807      3.33302     10.18182         0.001628      0.010441     -0.013899
     10.09179     12.36325      1.11010        -0.002615      0.017977     -0.043094
     10.02553     12.29927     10.09864         0.006203      0.006096     -0.018511
      7.87982      5.38653      1.14347         0.016357     -0.002058      0.000479
      7.85121      5.31734     10.14438        -0.001707     -0.017178      0.018125
      7.84253     14.34437      1.08447         0.016548      0.011030      0.012260
      7.80958     14.27621     10.06989        -0.000967      0.007151      0.000714
     16.86443      5.34300      1.10148         0.009670     -0.019867     -0.012562
     16.81048      5.27367     10.09769        -0.000065     -0.001454      0.003832
     16.82257     14.30248      1.02855         0.028703      0.036924      0.007907
     16.77331     14.23411     10.03229         0.025467      0.026351      0.031514
      1.06498      5.34334      7.70490         0.042832     -0.032354      0.000823
      1.02177      5.27130     16.71216         0.018101     -0.002896     -0.021413
      1.03046     14.30270      7.64396         0.020680      0.001453     -0.003748
      0.98431     14.23684     16.64222         0.016508      0.012357     -0.033340
     10.09899      5.34715      7.68421        -0.034802     -0.042799      0.022323
     10.01903      5.23694     16.66060         0.024611     -0.005572     -0.025685
     10.04943     14.30287      7.62386        -0.022756      0.039508     -0.006751
      9.98159     14.19325     16.59863        -0.015184      0.041909     -0.051697
      8.92412      4.40562      6.64210         0.110737     -0.057195     -0.041769
      8.87970     13.36218      6.58127         0.082804     -0.055544      0.008542
 -----------------------------------------------------------------------------------
    total drift:                                0.750203     -0.327589     -0.605943


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.22764400 eV

  energy  without entropy=    -2620.13778647  energy(sigma->0) =    -2620.18271524
 
 d Force = 0.6262412E-03[ 0.706E-03, 0.546E-03]  d Energy = 0.1384287E-02-0.758E-03
 d Force = 0.1059993E+01[ 0.105E+01, 0.107E+01]  d Ewald  =-0.9407795E+00 0.200E+01


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


    POTLOK:  cpu time    0.9279: real time    0.9760


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




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


    WAVPRE:  cpu time    0.3839: real time    0.4509
    FEWALD:  cpu time    0.0240: real time    0.0242
    GENKIN:  cpu time    0.1010: real time    0.1004
    ORTHCH:  cpu time  123.9092: real time  126.6932
    CHARGE:  cpu time   12.9030: real time   12.9179
     LOOP+:  cpu time 8139.0667: real time 8326.5666


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


    POTLOK:  cpu time    0.8809: real time    0.8872
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  421.1660: real time  431.7951
    CORREC:  cpu time   85.7920: real time   91.1741
    CHARGE:  cpu time   12.5991: real time   12.6565
    --------------------------------------------
      LOOP:  cpu time  520.9248: real time  537.0038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3871159E+00  (-0.1064988E+00)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      857.9924649 magnetization      -0.0952982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124063.01481107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.01689297
  PAW double counting   =    310298.25372120  -316691.30874724
  entropy T*S    EENTRO =        -0.08756484
  eigenvalues    EBANDS =    -40393.02559600
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.84044895 eV

  energy without entropy =    -2619.75288411  energy(sigma->0) =    -2619.79666653


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




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


    POTLOK:  cpu time    0.8829: real time    0.8884
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  424.0045: real time  432.0026
    CORREC:  cpu time   85.4610: real time   91.0375
    CHARGE:  cpu time   12.6941: real time   12.7318
    --------------------------------------------
      LOOP:  cpu time  523.1265: real time  536.7785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098847E+00  (-0.1434610E+00)
 number of electron    2881.9999739 magnetization      -0.0000013
 augmentation part      858.1253396 magnetization      -0.0970073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124074.18348457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.63963765
  PAW double counting   =    310316.34761564  -316711.27724817
  entropy T*S    EENTRO =        -0.08851439
  eigenvalues    EBANDS =    -40380.71723804
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.95033362 eV

  energy without entropy =    -2619.86181923  energy(sigma->0) =    -2619.90607642


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




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


    POTLOK:  cpu time    0.8809: real time    0.8867
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  420.8450: real time  431.5200
    CORREC:  cpu time   85.7860: real time   91.2365
    CHARGE:  cpu time   12.5891: real time   12.6030
    --------------------------------------------
      LOOP:  cpu time  520.1739: real time  536.3624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395527E+00  (-0.4579548E-01)
 number of electron    2881.9999739 magnetization      -0.0000013
 augmentation part      858.1374457 magnetization      -0.0977555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124092.08638839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.58054595
  PAW double counting   =    310343.06468428  -316740.76295681
  entropy T*S    EENTRO =        -0.09026918
  eigenvalues    EBANDS =    -40361.12520570
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.08988635 eV

  energy without entropy =    -2619.99961717  energy(sigma->0) =    -2620.04475176


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




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


    POTLOK:  cpu time    0.8749: real time    0.8838
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  421.6449: real time  431.6549
    CORREC:  cpu time   89.6364: real time   90.7819
    CHARGE:  cpu time   12.7481: real time   12.7619
    --------------------------------------------
      LOOP:  cpu time  524.9902: real time  536.2003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4434927E-01  (-0.4990489E-01)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0938448 magnetization      -0.0987082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124093.49493532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.69521793
  PAW double counting   =    310342.01182622  -316739.83916429
  entropy T*S    EENTRO =        -0.08937493
  eigenvalues    EBANDS =    -40359.74485970
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.13423562 eV

  energy without entropy =    -2620.04486069  energy(sigma->0) =    -2620.08954816


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




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


    POTLOK:  cpu time    0.8809: real time    0.8875
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  424.6984: real time  431.6290
    CORREC:  cpu time   85.5490: real time   90.9730
    CHARGE:  cpu time   12.8141: real time   12.8290
    --------------------------------------------
      LOOP:  cpu time  524.0263: real time  536.4367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5108367E-01  (-0.1744510E-01)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0666247 magnetization      -0.0990826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124085.70264040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.45041497
  PAW double counting   =    310321.89377582  -316718.48721209
  entropy T*S    EENTRO =        -0.08965972
  eigenvalues    EBANDS =    -40368.57823138
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18531929 eV

  energy without entropy =    -2620.09565957  energy(sigma->0) =    -2620.14048943


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8884
    SETDIJ:  cpu time    0.0700: real time    0.0714
    TRIAL :  cpu time  420.3701: real time  431.4931
    CORREC:  cpu time   85.3420: real time   90.8732
    CHARGE:  cpu time   12.6491: real time   12.6981
    --------------------------------------------
      LOOP:  cpu time  519.3251: real time  536.0690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1627814E-01  (-0.1331235E-01)
 number of electron    2881.9999739 magnetization      -0.0000013
 augmentation part      858.0411865 magnetization      -0.0986007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124081.58507204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.26753063
  PAW double counting   =    310311.75325744  -316707.72818040
  entropy T*S    EENTRO =        -0.09001847
  eigenvalues    EBANDS =    -40373.14742207
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.20159743 eV

  energy without entropy =    -2620.11157896  energy(sigma->0) =    -2620.15658820


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8879
    SETDIJ:  cpu time    0.0720: real time    0.0732
    TRIAL :  cpu time  420.3471: real time  431.4417
    CORREC:  cpu time   85.7740: real time   91.2180
    CHARGE:  cpu time   12.7601: real time   12.7772
    --------------------------------------------
      LOOP:  cpu time  519.8440: real time  536.4383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1317895E-01  (-0.8818772E-02)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0271913 magnetization      -0.0974002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124077.94867205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.07089476
  PAW double counting   =    310303.59239884  -316699.10745654
  entropy T*S    EENTRO =        -0.08936945
  eigenvalues    EBANDS =    -40377.05987164
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.21477638 eV

  energy without entropy =    -2620.12540693  energy(sigma->0) =    -2620.17009165


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




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


    POTLOK:  cpu time    0.8799: real time    0.8870
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  419.6072: real time  431.7303
    CORREC:  cpu time   90.0313: real time   91.2313
    CHARGE:  cpu time   12.6541: real time   12.6679
    --------------------------------------------
      LOOP:  cpu time  523.2575: real time  536.6315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8947929E-02  (-0.6220529E-02)
 number of electron    2881.9999739 magnetization      -0.0000013
 augmentation part      858.0225523 magnetization      -0.0961238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124076.58917136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.92727418
  PAW double counting   =    310301.17442359  -316696.61669915
  entropy T*S    EENTRO =        -0.08959449
  eigenvalues    EBANDS =    -40378.35813084
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22372431 eV

  energy without entropy =    -2620.13412982  energy(sigma->0) =    -2620.17892706


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8888
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  419.3672: real time  431.5183
    CORREC:  cpu time   81.2157: real time   91.0523
    CHARGE:  cpu time   12.7141: real time   12.7335
    --------------------------------------------
      LOOP:  cpu time  514.2628: real time  536.3067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6203061E-02  (-0.2461915E-02)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0253802 magnetization      -0.0954939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124076.52002430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.85900944
  PAW double counting   =    310302.12274521  -316697.65978698
  entropy T*S    EENTRO =        -0.08979495
  eigenvalues    EBANDS =    -40378.27022497
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22992737 eV

  energy without entropy =    -2620.14013241  energy(sigma->0) =    -2620.18502989


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8861
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  422.9837: real time  431.4899
    CORREC:  cpu time   85.5540: real time   90.9444
    CHARGE:  cpu time   12.7661: real time   12.8230
    --------------------------------------------
      LOOP:  cpu time  522.2706: real time  536.2558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2412606E-02  (-0.1309972E-02)
 number of electron    2881.9999739 magnetization      -0.0000013
 augmentation part      858.0304570 magnetization      -0.0952535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124077.23559098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.87910857
  PAW double counting   =    310304.03082075  -316699.66184895
  entropy T*S    EENTRO =        -0.08993436
  eigenvalues    EBANDS =    -40377.48298313
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23233997 eV

  energy without entropy =    -2620.14240561  energy(sigma->0) =    -2620.18737279


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8864
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  426.1492: real time  431.4681
    CORREC:  cpu time   85.5240: real time   90.9473
    CHARGE:  cpu time   12.7271: real time   12.7717
    --------------------------------------------
      LOOP:  cpu time  525.3621: real time  536.1928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1315932E-02  (-0.1583447E-02)
 number of electron    2881.9999739 magnetization      -0.0000013
 augmentation part      858.0383184 magnetization      -0.0949191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124078.22586530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.93592180
  PAW double counting   =    310305.79397444  -316701.47619071
  entropy T*S    EENTRO =        -0.08983421
  eigenvalues    EBANDS =    -40376.49951050
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23365590 eV

  energy without entropy =    -2620.14382170  energy(sigma->0) =    -2620.18873880


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8891
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  423.6296: real time  431.4156
    CORREC:  cpu time   85.8459: real time   91.2525
    CHARGE:  cpu time   12.7061: real time   12.7274
    --------------------------------------------
      LOOP:  cpu time  523.1475: real time  536.3978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1581462E-02  (-0.7276523E-03)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0413278 magnetization      -0.0949181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124079.66258010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.02923467
  PAW double counting   =    310308.12732500  -316703.85884112
  entropy T*S    EENTRO =        -0.08978363
  eigenvalues    EBANDS =    -40375.10849033
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23523737 eV

  energy without entropy =    -2620.14545374  energy(sigma->0) =    -2620.19034555


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time    0.8899: real time    0.8959
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  421.0130: real time  431.9183
    CORREC:  cpu time   86.2699: real time   91.7838
    CHARGE:  cpu time   13.4320: real time   13.4860
    --------------------------------------------
      LOOP:  cpu time  521.6797: real time  538.1913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7041866E-03  (-0.5417005E-03)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0420794 magnetization      -0.0949488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124080.23627009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.06844988
  PAW double counting   =    310308.87737978  -316704.61286051
  entropy T*S    EENTRO =        -0.08978580
  eigenvalues    EBANDS =    -40374.57080572
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23594155 eV

  energy without entropy =    -2620.14615575  energy(sigma->0) =    -2620.19104865


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8872
    SETDIJ:  cpu time    0.0720: real time    0.0713
    TRIAL :  cpu time  426.2882: real time  436.9261
    CORREC:  cpu time   89.8603: real time   91.0013
    CHARGE:  cpu time   12.7081: real time   12.7589
    --------------------------------------------
      LOOP:  cpu time  529.8225: real time  541.6895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5407605E-03  (-0.4678503E-03)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0404036 magnetization      -0.0950930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124080.29508170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.08117639
  PAW double counting   =    310308.95942294  -316704.67868005
  entropy T*S    EENTRO =        -0.08971236
  eigenvalues    EBANDS =    -40374.54148282
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23648231 eV

  energy without entropy =    -2620.14676995  energy(sigma->0) =    -2620.19162613


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time    0.8859: real time    0.8923
    SETDIJ:  cpu time    0.0740: real time    0.0758
    TRIAL :  cpu time  422.2258: real time  431.8886
    CORREC:  cpu time   85.3960: real time   90.8164
    CHARGE:  cpu time   12.7741: real time   12.8320
    --------------------------------------------
      LOOP:  cpu time  521.3657: real time  536.5444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4769129E-03  (-0.4090395E-03)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0377827 magnetization      -0.0952978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124080.01583959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.06586193
  PAW double counting   =    310308.47746628  -316704.16725793
  entropy T*S    EENTRO =        -0.08983626
  eigenvalues    EBANDS =    -40374.83542628
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23695923 eV

  energy without entropy =    -2620.14712296  energy(sigma->0) =    -2620.19204109


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time    0.8839: real time    0.8914
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  424.1665: real time  431.5818
    CORREC:  cpu time   89.9463: real time   91.0663
    CHARGE:  cpu time   12.6701: real time   12.7193
    --------------------------------------------
      LOOP:  cpu time  527.7668: real time  536.3864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4091276E-03  (-0.1891400E-03)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0361582 magnetization      -0.0953657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124079.54185492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.03956364
  PAW double counting   =    310307.90341360  -316703.56427882
  entropy T*S    EENTRO =        -0.08982647
  eigenvalues    EBANDS =    -40375.31232432
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23736835 eV

  energy without entropy =    -2620.14754188  energy(sigma->0) =    -2620.19245512


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8849
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  427.3770: real time  431.7307
    CORREC:  cpu time   89.8743: real time   90.9878
    CHARGE:  cpu time   12.6441: real time   12.6565
    --------------------------------------------
      LOOP:  cpu time  530.8453: real time  536.3753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1856879E-03  (-0.1489255E-03)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0346251 magnetization      -0.0954636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124079.26105870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.02304269
  PAW double counting   =    310307.66435487  -316703.31397353
  entropy T*S    EENTRO =        -0.08981950
  eigenvalues    EBANDS =    -40375.58804161
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23755404 eV

  energy without entropy =    -2620.14773455  energy(sigma->0) =    -2620.19264429


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8861
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  421.9259: real time  432.0159
    CORREC:  cpu time   89.7434: real time   90.8915
    CHARGE:  cpu time   12.6971: real time   12.7540
    --------------------------------------------
      LOOP:  cpu time  525.3311: real time  536.6937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1427267E-03  (-0.1237641E-03)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0334267 magnetization      -0.0955444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124079.07426459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.00836114
  PAW double counting   =    310307.51269396  -316703.15492170
  entropy T*S    EENTRO =        -0.08984034
  eigenvalues    EBANDS =    -40375.76769480
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23769677 eV

  energy without entropy =    -2620.14785643  energy(sigma->0) =    -2620.19277660


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8880
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  425.9093: real time  431.6829
    CORREC:  cpu time   89.6784: real time   90.8305
    CHARGE:  cpu time   12.7221: real time   12.7734
    --------------------------------------------
      LOOP:  cpu time  529.2755: real time  536.2914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301443E-03  (-0.7433798E-04)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0328908 magnetization      -0.0955823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124078.97123304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.99900022
  PAW double counting   =    310307.54604627  -316703.18548367
  entropy T*S    EENTRO =        -0.08978296
  eigenvalues    EBANDS =    -40375.86426507
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23782691 eV

  energy without entropy =    -2620.14804395  energy(sigma->0) =    -2620.19293543


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8860
    SETDIJ:  cpu time    0.0700: real time    0.0714
    TRIAL :  cpu time  419.6252: real time  431.7643
    CORREC:  cpu time   85.7210: real time   91.1474
    EDDIAG:  cpu time   63.0534: real time   65.3658
    CHARGE:  cpu time   12.9270: real time   12.9446
    --------------------------------------------
      LOOP:  cpu time  582.3385: real time  602.2950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7326424E-04  (-0.5990575E-04)
 number of electron    2881.9999740 magnetization      -0.0000013
 augmentation part      858.0327142 magnetization      -0.0956276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9109.49560866
  Ewald energy   TEWEN  =   -170069.85791151
  -Hartree energ DENC   =   -124078.95953389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.99646820
  PAW double counting   =    310307.64251626  -316703.28037270
  entropy T*S    EENTRO =        -0.08981113
  eigenvalues    EBANDS =    -40375.87514380
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23790018 eV

  energy without entropy =    -2620.14808905  energy(sigma->0) =    -2620.19299461


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


  average scaling for gradient   0.5209


 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 -43.7221       2 -43.5754       3 -43.5614       4 -43.7209       5 -43.5560
       6 -43.8122       7 -43.7048       8 -43.6268       9 -45.8983      10 -45.9772
      11 -45.9120      12 -45.9537      13 -45.8541      14 -45.8584      15 -45.8574
      16 -45.8570      17 -46.1771      18 -45.9292      19 -46.1394      20 -45.9588
      21 -45.9343      22 -45.9449      23 -45.9583      24 -45.8929      25 -45.9942
      26 -45.9192      27 -45.9519      28 -45.9615      29 -46.1174      30 -45.9620
      31 -46.1505      32 -45.9260      33 -45.8468      34 -45.5932      35 -45.7829
      36 -45.6151      37 -45.5936      38 -45.5918      39 -45.6287      40 -45.5678
      41 -45.8495      42 -45.6251      43 -45.6460      44 -45.7918      45 -45.7872
      46 -45.8106      47 -45.9659      48 -45.6175      49 -45.7218      50 -45.5268
      51 -45.5156      52 -45.7155      53 -45.5427      54 -45.7251      55 -45.7693
      56 -45.5133      57 -45.5806      58 -45.5779      59 -45.5916      60 -45.5253
      61 -45.5312      62 -45.5342      63 -45.5033      64 -45.5265      65 -82.2449
      66 -82.2446      67 -82.2452      68 -82.2355      69 -82.2513      70 -82.1995
      71 -82.2517      72 -82.2207      73 -82.0344      74 -82.2723      75 -82.2270
      76 -82.2568      77 -82.2577      78 -82.2623      79 -82.2448      80 -82.2340
      81 -82.2254      82 -82.1986      83 -82.1658      84 -82.1855      85 -82.2310
      86 -82.1513      87 -82.1959      88 -82.2004      89 -82.1955      90 -82.1810
      91 -82.1980      92 -82.1505      93 -82.1456      94 -82.1225      95 -82.0452
      96 -82.1222      97 -82.2751      98 -82.1648      99 -82.2985     100 -82.1180
     101 -82.2693     102 -82.2622     103 -82.2437     104 -82.2853     105 -82.2293
     106 -82.3188     107 -82.2205     108 -82.2049     109 -82.2146     110 -82.1659
     111 -82.1900     112 -82.2023     113 -82.1595     114 -82.1982     115 -82.1910
     116 -82.1730     117 -82.1237     118 -82.1532     119 -82.1704     120 -82.0852
     121 -82.1647     122 -82.1404     123 -82.1097     124 -82.2063     125 -82.1170
     126 -82.0898     127 -82.1088     128 -82.1545     129 -76.3397     130 -76.2622
     131 -76.3244     132 -76.2672     133 -76.2652     134 -76.2373     135 -76.2579
     136 -76.2467     137 -76.3446     138 -76.3091     139 -76.3090     140 -76.3344
     141 -76.3751     142 -76.4116     143 -76.4267     144 -76.3721     145 -76.2977
     146 -76.2898     147 -76.2948     148 -76.2720     149 -76.2869     150 -76.2739
     151 -76.3239     152 -76.2791     153 -76.3210     154 -76.2754     155 -76.3007
     156 -76.2668     157 -76.2972     158 -76.2699     159 -71.2797     160 -71.2529
     161 -71.2441     162 -71.2890     163 -71.2711     164 -71.4336     165 -71.3173
     166 -71.4165     167 -71.3199     168 -71.1487     169 -71.2425     170 -71.2359
     171 -71.2361     172 -71.2407     173 -71.3315     174 -71.1570     175 -72.8998
     176 -72.9215     177 -72.8911     178 -72.9327     179 -72.9805     180 -72.9350
     181 -73.0159     182 -72.9240     183 -72.3124     184 -72.2436     185 -72.3108
     186 -72.2612     187 -72.2503     188 -72.2378     189 -72.2666     190 -72.2202
     191 -72.2890     192 -72.3038     193 -72.3011     194 -72.2994     195 -72.2838
     196 -72.2901     197 -72.2696     198 -72.3066     199 -72.2634     200 -72.2296
     201 -72.2435     202 -72.2548     203 -72.2513     204 -72.3056     205 -72.2723
     206 -72.3074     207 -72.2344     208 -72.2262     209 -72.3337     210 -72.2062
     211 -72.2161     212 -72.1826     213 -72.1870     214 -72.1931     215 -72.9765
     216 -72.2118     217 -73.0174     218 -72.2023     219 -72.2148     220 -72.1774
     221 -72.2009     222 -72.1921     223 -72.2022     224 -72.1284     225 -72.1464
     226 -72.1831     227 -72.2798     228 -72.2169     229 -72.3537     230 -72.1713
     231 -72.2602     232 -72.2406     233 -72.2464     234 -72.2353     235 -72.9331
     236 -72.2616     237 -73.0074     238 -72.2508     239 -72.9055     240 -72.1930
     241 -72.2280     242 -72.9023     243 -72.2426     244 -72.9115     245 -72.8977
     246 -72.2246     247 -72.3205     248 -72.1941     249 -72.2864     250 -72.2340
     251 -72.2435     252 -72.2183     253 -72.2501     254 -72.1898     255 -72.8471
     256 -72.2849     257 -72.3029     258 -72.7974     259 -72.3353     260 -72.8190
     261 -72.8963     262 -72.2774     263 -72.2557     264 -72.2240     265 -72.2538
     266 -72.2225     267 -72.2201     268 -72.2275     269 -72.2314     270 -72.2153
     271 -72.3035     272 -72.2310     273 -72.3350     274 -72.2161     275 -72.2118
     276 -72.1679     277 -72.1844     278 -72.1934     279 -72.8384     280 -72.2788
     281 -72.2692     282 -72.8102     283 -72.2844     284 -72.8456     285 -72.9352
     286 -72.2945     287 -72.8701     288 -72.7697     289 -72.7948     290 -72.8729
     291 -72.8885     292 -72.8831     293 -72.9439     294 -72.8026     295 -72.2554
     296 -72.2295     297 -72.3204     298 -72.2438     299 -72.2131     300 -72.2322
     301 -72.2341     302 -72.1925     303 -72.2929     304 -72.2049     305 -72.2649
     306 -72.2465     307 -72.2915     308 -72.2415     309 -72.3116     310 -72.2067
     311 -72.2845     312 -72.2665     313 -72.2759     314 -72.2657     315 -72.2683
     316 -72.3086     317 -72.2734     318 -72.3076     319 -72.9215     320 -72.8994
     321 -72.9390     322 -72.8848     323 -72.9382     324 -72.8817     325 -72.9495
     326 -72.8851     327 -72.2261     328 -72.2040     329 -72.2048     330 -72.2319
     331 -72.1891     332 -72.2169     333 -72.2057     334 -72.2023     335 -72.9776
     336 -72.2504     337 -73.0077     338 -72.2801     339 -72.2462     340 -72.2546
     341 -72.2753     342 -72.2261     343 -72.3039     344 -72.2586     345 -72.2686
     346 -72.2935     347 -72.2898     348 -72.4135     349 -72.3381     350 -72.4025
     351 -72.2190     352 -72.2883     353 -72.2407     354 -72.2899     355 -72.1994
     356 -72.1926     357 -72.1822     358 -72.2071     359 -72.2265     360 -72.2262
     361 -72.2297     362 -72.2222     363 -72.9684     364 -72.2337     365 -73.0057
     366 -72.2407     367 -78.8946     368 -78.9309
 
 
 
 E-fermi :   3.2415     XC(G=0):  -8.9963     alpha+bet : -9.3614


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8851      1.00000
      2     -54.8722      1.00000
      3     -54.0058      1.00000
      4     -54.0014      1.00000
      5     -53.9922      1.00000
      6     -53.9722      1.00000
      7     -53.9584      1.00000
      8     -53.9379      1.00000
      9     -53.9332      1.00000
     10     -53.9229      1.00000
     11     -53.9117      1.00000
     12     -53.9099      1.00000
     13     -53.9082      1.00000
     14     -53.9072      1.00000
     15     -53.9068      1.00000
     16     -53.9045      1.00000
     17     -53.9044      1.00000
     18     -53.9016      1.00000
     19     -53.9006      1.00000
     20     -53.8998      1.00000
     21     -53.8976      1.00000
     22     -53.8970      1.00000
     23     -53.8948      1.00000
     24     -53.8925      1.00000
     25     -53.8923      1.00000
     26     -53.8906      1.00000
     27     -53.8896      1.00000
     28     -53.8888      1.00000
     29     -53.8867      1.00000
     30     -53.8862      1.00000
     31     -53.8820      1.00000
     32     -53.8816      1.00000
     33     -53.8769      1.00000
     34     -53.8755      1.00000
     35     -53.8746      1.00000
     36     -53.8721      1.00000
     37     -53.8667      1.00000
     38     -53.8646      1.00000
     39     -53.8621      1.00000
     40     -53.8601      1.00000
     41     -53.8587      1.00000
     42     -53.8569      1.00000
     43     -53.8534      1.00000
     44     -53.8493      1.00000
     45     -53.8490      1.00000
     46     -53.8473      1.00000
     47     -53.8466      1.00000
     48     -53.8449      1.00000
     49     -53.8431      1.00000
     50     -53.8408      1.00000
     51     -53.8405      1.00000
     52     -53.8346      1.00000
     53     -53.8343      1.00000
     54     -53.8343      1.00000
     55     -53.8318      1.00000
     56     -53.8304      1.00000
     57     -53.8278      1.00000
     58     -53.8218      1.00000
     59     -53.8153      1.00000
     60     -53.8090      1.00000
     61     -53.8040      1.00000
     62     -53.8035      1.00000
     63     -53.7965      1.00000
     64     -53.7944      1.00000
     65     -53.7930      1.00000
     66     -53.7930      1.00000
     67     -53.7905      1.00000
     68     -53.7834      1.00000
     69     -53.7825      1.00000
     70     -53.7823      1.00000
     71     -53.7717      1.00000
     72     -53.7629      1.00000
     73     -53.7547      1.00000
     74     -53.7524      1.00000
     75     -53.7516      1.00000
     76     -53.7516      1.00000
     77     -53.7465      1.00000
     78     -53.7443      1.00000
     79     -53.7350      1.00000
     80     -53.7340      1.00000
     81     -53.7329      1.00000
     82     -53.7265      1.00000
     83     -53.7185      1.00000
     84     -53.7156      1.00000
     85     -53.7117      1.00000
     86     -53.7083      1.00000
     87     -53.7083      1.00000
     88     -53.6994      1.00000
     89     -53.6981      1.00000
     90     -53.6945      1.00000
     91     -53.6857      1.00000
     92     -53.6857      1.00000
     93     -53.6772      1.00000
     94     -53.6708      1.00000
     95     -53.6679      1.00000
     96     -53.5998      1.00000
     97     -53.4963      1.00000
     98     -53.4808      1.00000
     99     -49.6721      1.00000
    100     -49.6173      1.00000
    101     -49.6003      1.00000
    102     -49.5849      1.00000
    103     -49.5805      1.00000
    104     -49.5619      1.00000
    105     -49.5603      1.00000
    106     -49.5531      1.00000
    107     -49.5500      1.00000
    108     -49.5456      1.00000
    109     -49.5426      1.00000
    110     -49.5365      1.00000
    111     -49.5355      1.00000
    112     -49.5343      1.00000
    113     -49.5326      1.00000
    114     -49.5306      1.00000
    115     -49.5287      1.00000
    116     -49.5225      1.00000
    117     -49.5218      1.00000
    118     -49.5208      1.00000
    119     -49.5200      1.00000
    120     -49.5191      1.00000
    121     -49.5161      1.00000
    122     -49.5156      1.00000
    123     -49.5150      1.00000
    124     -49.5149      1.00000
    125     -49.5130      1.00000
    126     -49.5122      1.00000
    127     -49.5119      1.00000
    128     -49.5116      1.00000
    129     -49.5104      1.00000
    130     -49.5090      1.00000
    131     -49.5033      1.00000
    132     -49.5028      1.00000
    133     -49.4996      1.00000
    134     -49.4990      1.00000
    135     -49.4968      1.00000
    136     -49.4937      1.00000
    137     -49.4936      1.00000
    138     -49.4932      1.00000
    139     -49.4916      1.00000
    140     -49.4912      1.00000
    141     -49.4896      1.00000
    142     -49.4884      1.00000
    143     -49.4853      1.00000
    144     -49.4851      1.00000
    145     -49.4832      1.00000
    146     -49.4818      1.00000
    147     -49.4804      1.00000
    148     -49.4769      1.00000
    149     -49.4768      1.00000
    150     -49.4749      1.00000
    151     -49.4748      1.00000
    152     -49.4745      1.00000
    153     -49.4739      1.00000
    154     -49.4717      1.00000
    155     -49.4707      1.00000
    156     -49.4691      1.00000
    157     -49.4642      1.00000
    158     -49.4633      1.00000
    159     -49.4612      1.00000
    160     -49.4602      1.00000
    161     -49.4586      1.00000
    162     -49.4578      1.00000
    163     -49.4520      1.00000
    164     -49.4516      1.00000
    165     -49.4511      1.00000
    166     -49.4509      1.00000
    167     -49.4487      1.00000
    168     -49.4479      1.00000
    169     -49.4477      1.00000
    170     -49.4433      1.00000
    171     -49.4418      1.00000
    172     -49.4403      1.00000
    173     -49.4394      1.00000
    174     -49.4387      1.00000
    175     -49.4373      1.00000
    176     -49.4312      1.00000
    177     -49.4299      1.00000
    178     -49.4288      1.00000
    179     -49.4241      1.00000
    180     -49.4238      1.00000
    181     -49.4178      1.00000
    182     -49.4120      1.00000
    183     -49.4099      1.00000
    184     -49.4070      1.00000
    185     -49.3967      1.00000
    186     -49.3958      1.00000
    187     -49.3905      1.00000
    188     -49.3891      1.00000
    189     -49.3872      1.00000
    190     -49.3788      1.00000
    191     -49.3637      1.00000
    192     -49.3541      1.00000
    193     -49.3506      1.00000
    194     -49.3481      1.00000
    195     -38.7542      1.00000
    196     -38.7343      1.00000
    197     -38.6789      1.00000
    198     -38.6670      1.00000
    199     -38.6650      1.00000
    200     -38.6512      1.00000
    201     -38.6457      1.00000
    202     -38.6441      1.00000
    203     -38.6279      1.00000
    204     -38.5842      1.00000
    205     -38.5842      1.00000
    206     -38.5658      1.00000
    207     -38.5631      1.00000
    208     -38.5554      1.00000
    209     -38.5140      1.00000
    210     -38.5046      1.00000
    211     -38.4999      1.00000
    212     -38.4990      1.00000
    213     -38.4935      1.00000
    214     -38.4919      1.00000
    215     -38.4862      1.00000
    216     -38.4446      1.00000
    217     -38.4294      1.00000
    218     -38.4251      1.00000
    219     -37.3285      1.00000
    220     -37.3052      1.00000
    221     -37.2953      1.00000
    222     -37.2749      1.00000
    223     -37.1467      1.00000
    224     -37.1439      1.00000
    225     -37.1195      1.00000
    226     -37.1177      1.00000
    227     -37.1155      1.00000
    228     -37.1097      1.00000
    229     -37.1096      1.00000
    230     -37.1064      1.00000
    231     -37.1032      1.00000
    232     -37.0953      1.00000
    233     -37.0853      1.00000
    234     -37.0840      1.00000
    235     -37.0793      1.00000
    236     -37.0745      1.00000
    237     -37.0556      1.00000
    238     -37.0483      1.00000
    239     -37.0456      1.00000
    240     -37.0226      1.00000
    241     -37.0150      1.00000
    242     -37.0079      1.00000
    243     -37.0068      1.00000
    244     -37.0012      1.00000
    245     -36.9984      1.00000
    246     -36.9835      1.00000
    247     -36.9729      1.00000
    248     -36.9655      1.00000
    249     -36.9518      1.00000
    250     -36.9410      1.00000
    251     -36.8965      1.00000
    252     -36.8945      1.00000
    253     -36.8856      1.00000
    254     -36.8301      1.00000
    255     -36.8082      1.00000
    256     -36.8026      1.00000
    257     -36.8016      1.00000
    258     -36.7870      1.00000
    259     -36.7648      1.00000
    260     -36.7628      1.00000
    261     -36.7621      1.00000
    262     -36.7591      1.00000
    263     -36.7531      1.00000
    264     -36.7448      1.00000
    265     -36.7352      1.00000
    266     -36.7196      1.00000
    267     -36.7069      1.00000
    268     -36.7038      1.00000
    269     -36.6994      1.00000
    270     -36.6989      1.00000
    271     -36.6976      1.00000
    272     -36.6929      1.00000
    273     -36.6891      1.00000
    274     -36.6812      1.00000
    275     -31.2770      1.00000
    276     -31.2753      1.00000
    277     -31.2725      1.00000
    278     -31.2526      1.00000
    279     -31.2478      1.00000
    280     -31.2320      1.00000
    281     -18.5991      1.00000
    282     -18.5802      1.00000
    283     -18.5776      1.00000
    284     -18.5564      1.00000
    285     -18.5531      1.00000
    286     -18.5326      1.00000
    287     -18.5273      1.00000
    288     -18.5045      1.00000
    289     -18.4922      1.00000
    290     -18.4731      1.00000
    291     -18.4463      1.00000
    292     -18.4433      1.00000
    293     -18.4190      1.00000
    294     -18.4091      1.00000
    295     -18.4011      1.00000
    296     -18.3921      1.00000
    297     -18.3809      1.00000
    298     -18.3768      1.00000
    299     -18.3735      1.00000
    300     -18.3692      1.00000
    301     -18.3690      1.00000
    302     -18.3685      1.00000
    303     -18.3660      1.00000
    304     -18.3649      1.00000
    305     -18.3581      1.00000
    306     -18.3542      1.00000
    307     -18.3528      1.00000
    308     -18.3514      1.00000
    309     -18.3483      1.00000
    310     -18.3477      1.00000
    311     -18.3470      1.00000
    312     -18.3444      1.00000
    313     -18.3421      1.00000
    314     -18.3419      1.00000
    315     -18.3395      1.00000
    316     -18.3326      1.00000
    317     -18.3310      1.00000
    318     -18.3296      1.00000
    319     -18.3224      1.00000
    320     -18.3206      1.00000
    321     -18.3175      1.00000
    322     -18.3166      1.00000
    323     -18.3147      1.00000
    324     -18.3144      1.00000
    325     -18.3108      1.00000
    326     -18.3107      1.00000
    327     -18.3103      1.00000
    328     -18.3074      1.00000
    329     -18.3025      1.00000
    330     -18.3017      1.00000
    331     -18.2957      1.00000
    332     -18.2903      1.00000
    333     -18.2894      1.00000
    334     -18.2872      1.00000
    335     -18.2864      1.00000
    336     -18.2791      1.00000
    337     -18.2769      1.00000
    338     -18.2751      1.00000
    339     -18.2739      1.00000
    340     -18.2727      1.00000
    341     -18.2713      1.00000
    342     -18.2670      1.00000
    343     -18.2652      1.00000
    344     -18.2643      1.00000
    345     -18.2630      1.00000
    346     -18.2613      1.00000
    347     -18.2605      1.00000
    348     -18.2600      1.00000
    349     -18.2573      1.00000
    350     -18.2486      1.00000
    351     -18.2476      1.00000
    352     -18.2447      1.00000
    353     -18.2421      1.00000
    354     -18.2343      1.00000
    355     -18.2237      1.00000
    356     -18.2225      1.00000
    357     -18.2210      1.00000
    358     -18.2167      1.00000
    359     -18.2144      1.00000
    360     -18.2123      1.00000
    361     -18.2091      1.00000
    362     -18.2046      1.00000
    363     -18.1946      1.00000
    364     -18.1931      1.00000
    365     -18.1873      1.00000
    366     -18.1812      1.00000
    367     -18.1746      1.00000
    368     -18.1730      1.00000
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   1515       3.9863      0.00000
   1516       3.9946      0.00000
   1517       3.9970      0.00000
   1518       3.9996      0.00000
   1519       4.0028      0.00000
   1520       4.0103      0.00000
   1521       4.0208      0.00000
   1522       4.0289      0.00000
   1523       4.0312      0.00000
   1524       4.0529      0.00000
   1525       4.0530      0.00000
   1526       4.0698      0.00000
   1527       4.0850      0.00000
   1528       4.1221      0.00000
   1529       4.1291      0.00000
   1530       4.1375      0.00000
   1531       4.1524      0.00000
   1532       4.1570      0.00000
   1533       4.1724      0.00000
   1534       4.1782      0.00000
   1535       4.1908      0.00000
   1536       4.1950      0.00000
   1537       4.2055      0.00000
   1538       4.2076      0.00000
   1539       4.2120      0.00000
   1540       4.2177      0.00000
   1541       4.2218      0.00000
   1542       4.2229      0.00000
   1543       4.2299      0.00000
   1544       4.2382      0.00000
   1545       4.2417      0.00000
   1546       4.2453      0.00000
   1547       4.2495      0.00000
   1548       4.2623      0.00000
   1549       4.2656      0.00000
   1550       4.2683      0.00000
   1551       4.2717      0.00000
   1552       4.2822      0.00000
   1553       4.2944      0.00000
   1554       4.3362      0.00000
   1555       4.3440      0.00000
   1556       4.3575      0.00000
   1557       4.3604      0.00000
   1558       4.3828      0.00000
   1559       4.3923      0.00000
   1560       4.4073      0.00000
   1561       4.4156      0.00000
   1562       4.4235      0.00000
   1563       4.4312      0.00000
   1564       4.4361      0.00000
   1565       4.4512      0.00000
   1566       4.4627      0.00000
   1567       4.4662      0.00000
   1568       4.4856      0.00000
   1569       4.5047      0.00000
   1570       4.5138      0.00000
   1571       4.5307      0.00000
   1572       4.5438      0.00000
   1573       4.5585      0.00000
   1574       4.5675      0.00000
   1575       4.6027      0.00000
   1576       4.6032      0.00000
   1577       4.6137      0.00000
   1578       4.6524      0.00000
   1579       4.6634      0.00000
   1580       4.7002      0.00000
   1581       4.7164      0.00000
   1582       4.7443      0.00000
   1583       4.7494      0.00000
   1584       4.7763      0.00000
   1585       4.8435      0.00000
   1586       4.8706      0.00000
   1587       4.9015      0.00000
   1588       4.9370      0.00000
   1589       4.9806      0.00000
   1590       4.9905      0.00000
   1591       5.0335      0.00000
   1592       5.0505      0.00000
   1593       5.0964      0.00000
   1594       5.1574      0.00000
   1595       5.1664      0.00000
   1596       5.2392      0.00000
   1597       5.2630      0.00000
   1598       5.2841      0.00000
   1599       5.3310      0.00000
   1600       5.3316      0.00000
   1601       5.4171      0.00000
   1602       5.4819      0.00000
   1603       5.4840      0.00000
   1604       5.5425      0.00000
   1605       5.5996      0.00000
   1606       5.6491      0.00000
   1607       5.7308      0.00000
   1608       5.7759      0.00000
   1609       5.7925      0.00000
   1610       5.7954      0.00000
   1611       5.7956      0.00000
   1612       5.8995      0.00000
   1613       5.9144      0.00000
   1614       5.9181      0.00000
   1615       5.9451      0.00000
   1616       6.0241      0.00000
   1617       6.0282      0.00000
   1618       6.0609      0.00000
   1619       6.0903      0.00000
   1620       6.1786      0.00000
   1621       6.2066      0.00000
   1622       6.2430      0.00000
   1623       6.2843      0.00000
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   1625       6.4055      0.00000
   1626       6.4373      0.00000
   1627       6.4648      0.00000
   1628       6.4916      0.00000
   1629       6.5022      0.00000
   1630       6.5176      0.00000
   1631       6.5201      0.00000
   1632       6.5458      0.00000
   1633       6.5722      0.00000
   1634       6.5813      0.00000
   1635       6.6031      0.00000
   1636       6.6079      0.00000
   1637       6.6513      0.00000
   1638       6.6829      0.00000
   1639       6.7043      0.00000
   1640       6.7394      0.00000
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   1660       7.0262      0.00000
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   1662       7.0538      0.00000
   1663       7.0581      0.00000
   1664       7.0651      0.00000
   1665       7.0702      0.00000
   1666       7.0927      0.00000
   1667       7.0949      0.00000
   1668       7.1065      0.00000
   1669       7.1265      0.00000
   1670       7.1368      0.00000
   1671       7.1517      0.00000
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   1674       7.2087      0.00000
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   1730       8.2545      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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   1509       3.9419      0.00000
   1510       3.9464      0.00000
   1511       3.9534      0.00000
   1512       3.9703      0.00000
   1513       3.9803      0.00000
   1514       3.9851      0.00000
   1515       3.9862      0.00000
   1516       3.9949      0.00000
   1517       3.9972      0.00000
   1518       4.0000      0.00000
   1519       4.0041      0.00000
   1520       4.0081      0.00000
   1521       4.0217      0.00000
   1522       4.0287      0.00000
   1523       4.0308      0.00000
   1524       4.0528      0.00000
   1525       4.0531      0.00000
   1526       4.0693      0.00000
   1527       4.0851      0.00000
   1528       4.1241      0.00000
   1529       4.1304      0.00000
   1530       4.1370      0.00000
   1531       4.1511      0.00000
   1532       4.1573      0.00000
   1533       4.1723      0.00000
   1534       4.1754      0.00000
   1535       4.1922      0.00000
   1536       4.1956      0.00000
   1537       4.2053      0.00000
   1538       4.2098      0.00000
   1539       4.2122      0.00000
   1540       4.2143      0.00000
   1541       4.2213      0.00000
   1542       4.2232      0.00000
   1543       4.2330      0.00000
   1544       4.2375      0.00000
   1545       4.2408      0.00000
   1546       4.2456      0.00000
   1547       4.2497      0.00000
   1548       4.2614      0.00000
   1549       4.2678      0.00000
   1550       4.2689      0.00000
   1551       4.2727      0.00000
   1552       4.2809      0.00000
   1553       4.2979      0.00000
   1554       4.3360      0.00000
   1555       4.3425      0.00000
   1556       4.3599      0.00000
   1557       4.3607      0.00000
   1558       4.3861      0.00000
   1559       4.3959      0.00000
   1560       4.4079      0.00000
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   1562       4.4210      0.00000
   1563       4.4286      0.00000
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   1565       4.4531      0.00000
   1566       4.4542      0.00000
   1567       4.4711      0.00000
   1568       4.4920      0.00000
   1569       4.5119      0.00000
   1570       4.5139      0.00000
   1571       4.5272      0.00000
   1572       4.5422      0.00000
   1573       4.5647      0.00000
   1574       4.5786      0.00000
   1575       4.5846      0.00000
   1576       4.5905      0.00000
   1577       4.6039      0.00000
   1578       4.6544      0.00000
   1579       4.6611      0.00000
   1580       4.6612      0.00000
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   1583       4.7756      0.00000
   1584       4.8120      0.00000
   1585       4.8485      0.00000
   1586       4.8611      0.00000
   1587       4.8945      0.00000
   1588       4.8960      0.00000
   1589       4.9681      0.00000
   1590       4.9773      0.00000
   1591       5.0170      0.00000
   1592       5.0730      0.00000
   1593       5.1345      0.00000
   1594       5.1490      0.00000
   1595       5.1926      0.00000
   1596       5.2010      0.00000
   1597       5.2330      0.00000
   1598       5.2895      0.00000
   1599       5.3544      0.00000
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   1601       5.4153      0.00000
   1602       5.4498      0.00000
   1603       5.5096      0.00000
   1604       5.5631      0.00000
   1605       5.6202      0.00000
   1606       5.6804      0.00000
   1607       5.7131      0.00000
   1608       5.7300      0.00000
   1609       5.7595      0.00000
   1610       5.7840      0.00000
   1611       5.8021      0.00000
   1612       5.8770      0.00000
   1613       5.8841      0.00000
   1614       5.8920      0.00000
   1615       6.0349      0.00000
   1616       6.0611      0.00000
   1617       6.0851      0.00000
   1618       6.1158      0.00000
   1619       6.1388      0.00000
   1620       6.1567      0.00000
   1621       6.2000      0.00000
   1622       6.2222      0.00000
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   1624       6.3713      0.00000
   1625       6.4008      0.00000
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   1627       6.4494      0.00000
   1628       6.4662      0.00000
   1629       6.4894      0.00000
   1630       6.5126      0.00000
   1631       6.5158      0.00000
   1632       6.5320      0.00000
   1633       6.5560      0.00000
   1634       6.5730      0.00000
   1635       6.5958      0.00000
   1636       6.6221      0.00000
   1637       6.6354      0.00000
   1638       6.6784      0.00000
   1639       6.7033      0.00000
   1640       6.7140      0.00000
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   1664       7.0651      0.00000
   1665       7.0690      0.00000
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   1669       7.1226      0.00000
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   1671       7.1499      0.00000
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   1730       8.2252      0.00000

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   1504       3.7680      0.00000
   1505       3.8492      0.00000
   1506       3.8950      0.00000
   1507       3.9098      0.00000
   1508       3.9294      0.00000
   1509       3.9427      0.00000
   1510       3.9456      0.00000
   1511       3.9530      0.00000
   1512       3.9697      0.00000
   1513       3.9803      0.00000
   1514       3.9856      0.00000
   1515       3.9865      0.00000
   1516       3.9946      0.00000
   1517       3.9970      0.00000
   1518       3.9999      0.00000
   1519       4.0040      0.00000
   1520       4.0106      0.00000
   1521       4.0200      0.00000
   1522       4.0287      0.00000
   1523       4.0315      0.00000
   1524       4.0528      0.00000
   1525       4.0530      0.00000
   1526       4.0695      0.00000
   1527       4.0848      0.00000
   1528       4.1228      0.00000
   1529       4.1303      0.00000
   1530       4.1377      0.00000
   1531       4.1514      0.00000
   1532       4.1574      0.00000
   1533       4.1719      0.00000
   1534       4.1769      0.00000
   1535       4.1914      0.00000
   1536       4.1965      0.00000
   1537       4.2066      0.00000
   1538       4.2089      0.00000
   1539       4.2115      0.00000
   1540       4.2159      0.00000
   1541       4.2229      0.00000
   1542       4.2241      0.00000
   1543       4.2313      0.00000
   1544       4.2392      0.00000
   1545       4.2439      0.00000
   1546       4.2478      0.00000
   1547       4.2501      0.00000
   1548       4.2627      0.00000
   1549       4.2651      0.00000
   1550       4.2714      0.00000
   1551       4.2724      0.00000
   1552       4.2818      0.00000
   1553       4.2975      0.00000
   1554       4.3386      0.00000
   1555       4.3432      0.00000
   1556       4.3612      0.00000
   1557       4.3636      0.00000
   1558       4.3841      0.00000
   1559       4.3916      0.00000
   1560       4.4081      0.00000
   1561       4.4142      0.00000
   1562       4.4170      0.00000
   1563       4.4300      0.00000
   1564       4.4394      0.00000
   1565       4.4520      0.00000
   1566       4.4614      0.00000
   1567       4.4670      0.00000
   1568       4.4879      0.00000
   1569       4.5039      0.00000
   1570       4.5274      0.00000
   1571       4.5419      0.00000
   1572       4.5484      0.00000
   1573       4.5799      0.00000
   1574       4.5892      0.00000
   1575       4.5941      0.00000
   1576       4.6063      0.00000
   1577       4.6191      0.00000
   1578       4.6191      0.00000
   1579       4.6356      0.00000
   1580       4.7021      0.00000
   1581       4.7430      0.00000
   1582       4.7519      0.00000
   1583       4.7992      0.00000
   1584       4.8399      0.00000
   1585       4.8600      0.00000
   1586       4.8794      0.00000
   1587       4.9173      0.00000
   1588       4.9583      0.00000
   1589       4.9977      0.00000
   1590       5.0176      0.00000
   1591       5.0397      0.00000
   1592       5.0805      0.00000
   1593       5.1141      0.00000
   1594       5.1573      0.00000
   1595       5.1604      0.00000
   1596       5.2056      0.00000
   1597       5.2389      0.00000
   1598       5.3128      0.00000
   1599       5.3817      0.00000
   1600       5.4322      0.00000
   1601       5.4644      0.00000
   1602       5.4857      0.00000
   1603       5.5126      0.00000
   1604       5.5992      0.00000
   1605       5.6651      0.00000
   1606       5.7230      0.00000
   1607       5.7243      0.00000
   1608       5.7339      0.00000
   1609       5.7732      0.00000
   1610       5.7887      0.00000
   1611       5.8556      0.00000
   1612       5.8866      0.00000
   1613       5.9216      0.00000
   1614       5.9784      0.00000
   1615       5.9995      0.00000
   1616       6.0278      0.00000
   1617       6.0738      0.00000
   1618       6.0832      0.00000
   1619       6.1824      0.00000
   1620       6.2140      0.00000
   1621       6.2420      0.00000
   1622       6.2537      0.00000
   1623       6.2604      0.00000
   1624       6.3537      0.00000
   1625       6.4293      0.00000
   1626       6.4387      0.00000
   1627       6.4634      0.00000
   1628       6.4775      0.00000
   1629       6.4972      0.00000
   1630       6.5084      0.00000
   1631       6.5390      0.00000
   1632       6.5640      0.00000
   1633       6.5705      0.00000
   1634       6.5828      0.00000
   1635       6.6041      0.00000
   1636       6.6190      0.00000
   1637       6.6500      0.00000
   1638       6.6732      0.00000
   1639       6.6857      0.00000
   1640       6.7465      0.00000
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   1642       6.7826      0.00000
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   1645       6.8211      0.00000
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   1654       6.9542      0.00000
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   1659       7.0149      0.00000
   1660       7.0196      0.00000
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   1662       7.0406      0.00000
   1663       7.0592      0.00000
   1664       7.0679      0.00000
   1665       7.0829      0.00000
   1666       7.1010      0.00000
   1667       7.1039      0.00000
   1668       7.1060      0.00000
   1669       7.1260      0.00000
   1670       7.1410      0.00000
   1671       7.1484      0.00000
   1672       7.1717      0.00000
   1673       7.1726      0.00000
   1674       7.1957      0.00000
   1675       7.2113      0.00000
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   1730       8.1944      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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     31     -53.8820      1.00000
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   1499       3.6590      0.00000
   1500       3.6743      0.00000
   1501       3.7285      0.00000
   1502       3.7526      0.00000
   1503       3.7640      0.00000
   1504       3.7682      0.00000
   1505       3.8494      0.00000
   1506       3.8952      0.00000
   1507       3.9098      0.00000
   1508       3.9292      0.00000
   1509       3.9415      0.00000
   1510       3.9461      0.00000
   1511       3.9534      0.00000
   1512       3.9698      0.00000
   1513       3.9805      0.00000
   1514       3.9847      0.00000
   1515       3.9861      0.00000
   1516       3.9964      0.00000
   1517       3.9967      0.00000
   1518       3.9998      0.00000
   1519       4.0046      0.00000
   1520       4.0072      0.00000
   1521       4.0207      0.00000
   1522       4.0286      0.00000
   1523       4.0315      0.00000
   1524       4.0523      0.00000
   1525       4.0537      0.00000
   1526       4.0691      0.00000
   1527       4.0847      0.00000
   1528       4.1230      0.00000
   1529       4.1303      0.00000
   1530       4.1363      0.00000
   1531       4.1521      0.00000
   1532       4.1574      0.00000
   1533       4.1721      0.00000
   1534       4.1780      0.00000
   1535       4.1899      0.00000
   1536       4.1960      0.00000
   1537       4.2054      0.00000
   1538       4.2089      0.00000
   1539       4.2112      0.00000
   1540       4.2171      0.00000
   1541       4.2181      0.00000
   1542       4.2261      0.00000
   1543       4.2326      0.00000
   1544       4.2365      0.00000
   1545       4.2408      0.00000
   1546       4.2461      0.00000
   1547       4.2499      0.00000
   1548       4.2648      0.00000
   1549       4.2651      0.00000
   1550       4.2693      0.00000
   1551       4.2720      0.00000
   1552       4.2830      0.00000
   1553       4.2955      0.00000
   1554       4.3375      0.00000
   1555       4.3435      0.00000
   1556       4.3605      0.00000
   1557       4.3605      0.00000
   1558       4.3883      0.00000
   1559       4.3910      0.00000
   1560       4.4039      0.00000
   1561       4.4099      0.00000
   1562       4.4189      0.00000
   1563       4.4261      0.00000
   1564       4.4368      0.00000
   1565       4.4556      0.00000
   1566       4.4638      0.00000
   1567       4.4737      0.00000
   1568       4.4833      0.00000
   1569       4.5059      0.00000
   1570       4.5255      0.00000
   1571       4.5345      0.00000
   1572       4.5411      0.00000
   1573       4.5666      0.00000
   1574       4.5807      0.00000
   1575       4.5809      0.00000
   1576       4.6058      0.00000
   1577       4.6292      0.00000
   1578       4.6312      0.00000
   1579       4.6587      0.00000
   1580       4.6820      0.00000
   1581       4.7045      0.00000
   1582       4.7146      0.00000
   1583       4.7226      0.00000
   1584       4.8055      0.00000
   1585       4.8304      0.00000
   1586       4.8565      0.00000
   1587       4.8903      0.00000
   1588       4.9121      0.00000
   1589       4.9373      0.00000
   1590       4.9844      0.00000
   1591       5.0220      0.00000
   1592       5.0760      0.00000
   1593       5.1225      0.00000
   1594       5.1283      0.00000
   1595       5.1669      0.00000
   1596       5.2241      0.00000
   1597       5.2323      0.00000
   1598       5.2796      0.00000
   1599       5.3428      0.00000
   1600       5.3436      0.00000
   1601       5.4501      0.00000
   1602       5.4708      0.00000
   1603       5.4868      0.00000
   1604       5.5083      0.00000
   1605       5.6237      0.00000
   1606       5.6797      0.00000
   1607       5.6908      0.00000
   1608       5.7215      0.00000
   1609       5.7390      0.00000
   1610       5.7742      0.00000
   1611       5.8449      0.00000
   1612       5.8711      0.00000
   1613       5.9014      0.00000
   1614       5.9796      0.00000
   1615       5.9924      0.00000
   1616       6.0052      0.00000
   1617       6.0518      0.00000
   1618       6.1193      0.00000
   1619       6.1709      0.00000
   1620       6.1945      0.00000
   1621       6.2344      0.00000
   1622       6.2544      0.00000
   1623       6.2791      0.00000
   1624       6.4119      0.00000
   1625       6.4225      0.00000
   1626       6.4225      0.00000
   1627       6.4553      0.00000
   1628       6.4752      0.00000
   1629       6.5020      0.00000
   1630       6.5182      0.00000
   1631       6.5343      0.00000
   1632       6.5459      0.00000
   1633       6.5604      0.00000
   1634       6.5723      0.00000
   1635       6.5768      0.00000
   1636       6.6072      0.00000
   1637       6.6262      0.00000
   1638       6.6486      0.00000
   1639       6.6883      0.00000
   1640       6.7292      0.00000
   1641       6.7440      0.00000
   1642       6.7642      0.00000
   1643       6.7757      0.00000
   1644       6.8048      0.00000
   1645       6.8235      0.00000
   1646       6.8275      0.00000
   1647       6.8282      0.00000
   1648       6.8509      0.00000
   1649       6.8923      0.00000
   1650       6.9033      0.00000
   1651       6.9258      0.00000
   1652       6.9338      0.00000
   1653       6.9409      0.00000
   1654       6.9465      0.00000
   1655       6.9711      0.00000
   1656       6.9862      0.00000
   1657       6.9892      0.00000
   1658       7.0064      0.00000
   1659       7.0119      0.00000
   1660       7.0276      0.00000
   1661       7.0379      0.00000
   1662       7.0472      0.00000
   1663       7.0547      0.00000
   1664       7.0650      0.00000
   1665       7.0714      0.00000
   1666       7.0859      0.00000
   1667       7.0996      0.00000
   1668       7.1048      0.00000
   1669       7.1290      0.00000
   1670       7.1372      0.00000
   1671       7.1539      0.00000
   1672       7.1667      0.00000
   1673       7.1784      0.00000
   1674       7.1948      0.00000
   1675       7.2163      0.00000
   1676       7.2316      0.00000
   1677       7.2403      0.00000
   1678       7.2563      0.00000
   1679       7.2712      0.00000
   1680       7.2728      0.00000
   1681       7.2859      0.00000
   1682       7.2963      0.00000
   1683       7.3038      0.00000
   1684       7.3109      0.00000
   1685       7.3244      0.00000
   1686       7.3347      0.00000
   1687       7.3498      0.00000
   1688       7.3536      0.00000
   1689       7.3583      0.00000
   1690       7.3799      0.00000
   1691       7.3894      0.00000
   1692       7.4012      0.00000
   1693       7.4211      0.00000
   1694       7.4264      0.00000
   1695       7.4464      0.00000
   1696       7.4590      0.00000
   1697       7.4839      0.00000
   1698       7.5009      0.00000
   1699       7.5164      0.00000
   1700       7.5345      0.00000
   1701       7.5390      0.00000
   1702       7.5758      0.00000
   1703       7.5964      0.00000
   1704       7.6314      0.00000
   1705       7.6417      0.00000
   1706       7.6591      0.00000
   1707       7.6890      0.00000
   1708       7.6965      0.00000
   1709       7.7132      0.00000
   1710       7.7473      0.00000
   1711       7.7622      0.00000
   1712       7.7777      0.00000
   1713       7.7861      0.00000
   1714       7.7945      0.00000
   1715       7.8247      0.00000
   1716       7.8413      0.00000
   1717       7.8650      0.00000
   1718       7.8814      0.00000
   1719       7.8959      0.00000
   1720       7.8968      0.00000
   1721       7.9265      0.00000
   1722       7.9469      0.00000
   1723       7.9660      0.00000
   1724       7.9977      0.00000
   1725       8.0234      0.00000
   1726       8.0293      0.00000
   1727       8.0813      0.00000
   1728       8.1161      0.00000
   1729       8.1326      0.00000
   1730       8.2219      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8878      1.00000
      2     -54.8252      1.00000
      3     -54.0262      1.00000
      4     -54.0154      1.00000
      5     -54.0063      1.00000
      6     -54.0017      1.00000
      7     -53.9980      1.00000
      8     -53.9919      1.00000
      9     -53.9917      1.00000
     10     -53.9897      1.00000
     11     -53.9840      1.00000
     12     -53.9769      1.00000
     13     -53.9728      1.00000
     14     -53.9661      1.00000
     15     -53.9497      1.00000
     16     -53.9398      1.00000
     17     -53.9368      1.00000
     18     -53.9271      1.00000
     19     -53.9262      1.00000
     20     -53.9139      1.00000
     21     -53.9136      1.00000
     22     -53.9116      1.00000
     23     -53.9110      1.00000
     24     -53.9086      1.00000
     25     -53.9025      1.00000
     26     -53.9022      1.00000
     27     -53.8982      1.00000
     28     -53.8938      1.00000
     29     -53.8829      1.00000
     30     -53.8773      1.00000
     31     -53.8697      1.00000
     32     -53.8694      1.00000
     33     -53.8679      1.00000
     34     -53.8651      1.00000
     35     -53.8619      1.00000
     36     -53.8593      1.00000
     37     -53.8540      1.00000
     38     -53.8474      1.00000
     39     -53.8464      1.00000
     40     -53.8460      1.00000
     41     -53.8425      1.00000
     42     -53.8402      1.00000
     43     -53.8358      1.00000
     44     -53.8314      1.00000
     45     -53.8302      1.00000
     46     -53.8286      1.00000
     47     -53.8281      1.00000
     48     -53.8242      1.00000
     49     -53.8227      1.00000
     50     -53.8217      1.00000
     51     -53.8207      1.00000
     52     -53.8147      1.00000
     53     -53.8096      1.00000
     54     -53.8065      1.00000
     55     -53.8059      1.00000
     56     -53.8051      1.00000
     57     -53.8023      1.00000
     58     -53.8013      1.00000
     59     -53.7899      1.00000
     60     -53.7839      1.00000
     61     -53.7791      1.00000
     62     -53.7767      1.00000
     63     -53.7721      1.00000
     64     -53.7588      1.00000
     65     -53.7548      1.00000
     66     -53.7531      1.00000
     67     -53.7506      1.00000
     68     -53.7493      1.00000
     69     -53.7473      1.00000
     70     -53.7220      1.00000
     71     -53.7211      1.00000
     72     -53.7189      1.00000
     73     -53.7168      1.00000
     74     -53.7108      1.00000
     75     -53.7081      1.00000
     76     -53.7055      1.00000
     77     -53.7025      1.00000
     78     -53.7007      1.00000
     79     -53.6851      1.00000
     80     -53.6827      1.00000
     81     -53.6821      1.00000
     82     -53.6756      1.00000
     83     -53.6735      1.00000
     84     -53.6690      1.00000
     85     -53.6661      1.00000
     86     -53.6635      1.00000
     87     -53.6572      1.00000
     88     -53.6529      1.00000
     89     -53.6522      1.00000
     90     -53.6464      1.00000
     91     -53.6463      1.00000
     92     -53.6409      1.00000
     93     -53.6371      1.00000
     94     -53.6355      1.00000
     95     -53.6318      1.00000
     96     -53.6269      1.00000
     97     -53.6127      1.00000
     98     -53.6105      1.00000
     99     -49.6005      1.00000
    100     -49.5875      1.00000
    101     -49.5859      1.00000
    102     -49.5805      1.00000
    103     -49.5801      1.00000
    104     -49.5766      1.00000
    105     -49.5759      1.00000
    106     -49.5752      1.00000
    107     -49.5685      1.00000
    108     -49.5665      1.00000
    109     -49.5656      1.00000
    110     -49.5607      1.00000
    111     -49.5607      1.00000
    112     -49.5568      1.00000
    113     -49.5539      1.00000
    114     -49.5510      1.00000
    115     -49.5460      1.00000
    116     -49.5447      1.00000
    117     -49.5433      1.00000
    118     -49.5382      1.00000
    119     -49.5303      1.00000
    120     -49.5288      1.00000
    121     -49.5287      1.00000
    122     -49.5256      1.00000
    123     -49.5227      1.00000
    124     -49.5218      1.00000
    125     -49.5189      1.00000
    126     -49.5164      1.00000
    127     -49.5162      1.00000
    128     -49.5160      1.00000
    129     -49.5160      1.00000
    130     -49.5156      1.00000
    131     -49.5142      1.00000
    132     -49.5142      1.00000
    133     -49.5141      1.00000
    134     -49.5138      1.00000
    135     -49.5134      1.00000
    136     -49.5129      1.00000
    137     -49.5120      1.00000
    138     -49.5112      1.00000
    139     -49.5104      1.00000
    140     -49.5103      1.00000
    141     -49.5084      1.00000
    142     -49.5076      1.00000
    143     -49.5054      1.00000
    144     -49.5036      1.00000
    145     -49.5032      1.00000
    146     -49.5014      1.00000
    147     -49.5013      1.00000
    148     -49.5008      1.00000
    149     -49.5003      1.00000
    150     -49.4968      1.00000
    151     -49.4964      1.00000
    152     -49.4936      1.00000
    153     -49.4933      1.00000
    154     -49.4921      1.00000
    155     -49.4919      1.00000
    156     -49.4893      1.00000
    157     -49.4882      1.00000
    158     -49.4856      1.00000
    159     -49.4847      1.00000
    160     -49.4826      1.00000
    161     -49.4825      1.00000
    162     -49.4801      1.00000
    163     -49.4798      1.00000
    164     -49.4790      1.00000
    165     -49.4776      1.00000
    166     -49.4764      1.00000
    167     -49.4728      1.00000
    168     -49.4674      1.00000
    169     -49.4665      1.00000
    170     -49.4662      1.00000
    171     -49.4659      1.00000
    172     -49.4569      1.00000
    173     -49.4563      1.00000
    174     -49.4558      1.00000
    175     -49.4553      1.00000
    176     -49.4540      1.00000
    177     -49.4523      1.00000
    178     -49.4521      1.00000
    179     -49.4492      1.00000
    180     -49.4472      1.00000
    181     -49.4425      1.00000
    182     -49.4406      1.00000
    183     -49.4387      1.00000
    184     -49.4349      1.00000
    185     -49.4336      1.00000
    186     -49.4315      1.00000
    187     -49.4253      1.00000
    188     -49.4208      1.00000
    189     -49.4201      1.00000
    190     -49.4057      1.00000
    191     -49.3758      1.00000
    192     -49.3575      1.00000
    193     -49.3490      1.00000
    194     -49.2468      1.00000
    195     -38.7570      1.00000
    196     -38.7377      1.00000
    197     -38.6811      1.00000
    198     -38.6698      1.00000
    199     -38.6679      1.00000
    200     -38.6544      1.00000
    201     -38.6488      1.00000
    202     -38.6473      1.00000
    203     -38.6310      1.00000
    204     -38.5863      1.00000
    205     -38.5862      1.00000
    206     -38.5680      1.00000
    207     -38.5603      1.00000
    208     -38.5553      1.00000
    209     -38.5114      1.00000
    210     -38.5041      1.00000
    211     -38.4976      1.00000
    212     -38.4972      1.00000
    213     -38.4916      1.00000
    214     -38.4915      1.00000
    215     -38.4854      1.00000
    216     -38.4431      1.00000
    217     -38.4280      1.00000
    218     -38.4240      1.00000
    219     -37.3277      1.00000
    220     -37.2998      1.00000
    221     -37.2944      1.00000
    222     -37.2672      1.00000
    223     -37.1404      1.00000
    224     -37.1382      1.00000
    225     -37.1314      1.00000
    226     -37.1131      1.00000
    227     -37.1112      1.00000
    228     -37.1074      1.00000
    229     -37.1072      1.00000
    230     -37.1054      1.00000
    231     -37.0983      1.00000
    232     -37.0968      1.00000
    233     -37.0871      1.00000
    234     -37.0837      1.00000
    235     -37.0734      1.00000
    236     -37.0671      1.00000
    237     -37.0661      1.00000
    238     -37.0514      1.00000
    239     -37.0474      1.00000
    240     -37.0186      1.00000
    241     -37.0135      1.00000
    242     -37.0127      1.00000
    243     -37.0106      1.00000
    244     -37.0105      1.00000
    245     -37.0095      1.00000
    246     -36.9792      1.00000
    247     -36.9611      1.00000
    248     -36.9592      1.00000
    249     -36.9554      1.00000
    250     -36.9413      1.00000
    251     -36.8977      1.00000
    252     -36.8955      1.00000
    253     -36.8864      1.00000
    254     -36.8158      1.00000
    255     -36.7983      1.00000
    256     -36.7943      1.00000
    257     -36.7875      1.00000
    258     -36.7829      1.00000
    259     -36.7724      1.00000
    260     -36.7671      1.00000
    261     -36.7636      1.00000
    262     -36.7635      1.00000
    263     -36.7607      1.00000
    264     -36.7540      1.00000
    265     -36.7397      1.00000
    266     -36.7229      1.00000
    267     -36.7167      1.00000
    268     -36.7134      1.00000
    269     -36.7091      1.00000
    270     -36.7070      1.00000
    271     -36.7018      1.00000
    272     -36.6955      1.00000
    273     -36.6927      1.00000
    274     -36.6913      1.00000
    275     -31.2884      1.00000
    276     -31.2801      1.00000
    277     -31.2399      1.00000
    278     -31.2248      1.00000
    279     -31.2046      1.00000
    280     -31.1825      1.00000
    281     -18.6038      1.00000
    282     -18.5886      1.00000
    283     -18.5651      1.00000
    284     -18.5432      1.00000
    285     -18.5411      1.00000
    286     -18.5212      1.00000
    287     -18.5161      1.00000
    288     -18.4915      1.00000
    289     -18.4833      1.00000
    290     -18.4644      1.00000
    291     -18.4421      1.00000
    292     -18.4327      1.00000
    293     -18.4034      1.00000
    294     -18.4019      1.00000
    295     -18.3997      1.00000
    296     -18.3929      1.00000
    297     -18.3828      1.00000
    298     -18.3807      1.00000
    299     -18.3774      1.00000
    300     -18.3772      1.00000
    301     -18.3660      1.00000
    302     -18.3633      1.00000
    303     -18.3617      1.00000
    304     -18.3595      1.00000
    305     -18.3575      1.00000
    306     -18.3517      1.00000
    307     -18.3503      1.00000
    308     -18.3474      1.00000
    309     -18.3460      1.00000
    310     -18.3435      1.00000
    311     -18.3428      1.00000
    312     -18.3424      1.00000
    313     -18.3374      1.00000
    314     -18.3360      1.00000
    315     -18.3328      1.00000
    316     -18.3306      1.00000
    317     -18.3261      1.00000
    318     -18.3240      1.00000
    319     -18.3224      1.00000
    320     -18.3181      1.00000
    321     -18.3165      1.00000
    322     -18.3156      1.00000
    323     -18.3124      1.00000
    324     -18.3113      1.00000
    325     -18.3080      1.00000
    326     -18.3041      1.00000
    327     -18.2990      1.00000
    328     -18.2935      1.00000
    329     -18.2929      1.00000
    330     -18.2903      1.00000
    331     -18.2885      1.00000
    332     -18.2870      1.00000
    333     -18.2848      1.00000
    334     -18.2837      1.00000
    335     -18.2825      1.00000
    336     -18.2814      1.00000
    337     -18.2794      1.00000
    338     -18.2782      1.00000
    339     -18.2725      1.00000
    340     -18.2705      1.00000
    341     -18.2687      1.00000
    342     -18.2636      1.00000
    343     -18.2614      1.00000
    344     -18.2605      1.00000
    345     -18.2561      1.00000
    346     -18.2556      1.00000
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   1494       3.6214      0.00000
   1495       3.6270      0.00000
   1496       3.6579      0.00000
   1497       3.6589      0.00000
   1498       3.6640      0.00000
   1499       3.6666      0.00000
   1500       3.6821      0.00000
   1501       3.6855      0.00000
   1502       3.6885      0.00000
   1503       3.6898      0.00000
   1504       3.7050      0.00000
   1505       3.7885      0.00000
   1506       3.8548      0.00000
   1507       3.9028      0.00000
   1508       3.9138      0.00000
   1509       3.9567      0.00000
   1510       3.9633      0.00000
   1511       3.9775      0.00000
   1512       4.0058      0.00000
   1513       4.0305      0.00000
   1514       4.0385      0.00000
   1515       4.0488      0.00000
   1516       4.0578      0.00000
   1517       4.0648      0.00000
   1518       4.0708      0.00000
   1519       4.0746      0.00000
   1520       4.0851      0.00000
   1521       4.0919      0.00000
   1522       4.0960      0.00000
   1523       4.1029      0.00000
   1524       4.1066      0.00000
   1525       4.1143      0.00000
   1526       4.1170      0.00000
   1527       4.1277      0.00000
   1528       4.1303      0.00000
   1529       4.1325      0.00000
   1530       4.1471      0.00000
   1531       4.1563      0.00000
   1532       4.1579      0.00000
   1533       4.1652      0.00000
   1534       4.1702      0.00000
   1535       4.1774      0.00000
   1536       4.1888      0.00000
   1537       4.1913      0.00000
   1538       4.2048      0.00000
   1539       4.2144      0.00000
   1540       4.2249      0.00000
   1541       4.2262      0.00000
   1542       4.2292      0.00000
   1543       4.2297      0.00000
   1544       4.2338      0.00000
   1545       4.2379      0.00000
   1546       4.2405      0.00000
   1547       4.2424      0.00000
   1548       4.2452      0.00000
   1549       4.2479      0.00000
   1550       4.2527      0.00000
   1551       4.2547      0.00000
   1552       4.2619      0.00000
   1553       4.2681      0.00000
   1554       4.2711      0.00000
   1555       4.2763      0.00000
   1556       4.2797      0.00000
   1557       4.2820      0.00000
   1558       4.2867      0.00000
   1559       4.2930      0.00000
   1560       4.2946      0.00000
   1561       4.2979      0.00000
   1562       4.3036      0.00000
   1563       4.3072      0.00000
   1564       4.3095      0.00000
   1565       4.3135      0.00000
   1566       4.3221      0.00000
   1567       4.3258      0.00000
   1568       4.3302      0.00000
   1569       4.3353      0.00000
   1570       4.3370      0.00000
   1571       4.3466      0.00000
   1572       4.3518      0.00000
   1573       4.3543      0.00000
   1574       4.3591      0.00000
   1575       4.3685      0.00000
   1576       4.3798      0.00000
   1577       4.3804      0.00000
   1578       4.3943      0.00000
   1579       4.3958      0.00000
   1580       4.4161      0.00000
   1581       4.4213      0.00000
   1582       4.4393      0.00000
   1583       4.4647      0.00000
   1584       4.4757      0.00000
   1585       4.4840      0.00000
   1586       4.4942      0.00000
   1587       4.4948      0.00000
   1588       4.5202      0.00000
   1589       4.6412      0.00000
   1590       4.6636      0.00000
   1591       4.6904      0.00000
   1592       4.7219      0.00000
   1593       4.7814      0.00000
   1594       4.8883      0.00000
   1595       4.9055      0.00000
   1596       4.9881      0.00000
   1597       5.0527      0.00000
   1598       5.1008      0.00000
   1599       5.1066      0.00000
   1600       5.1110      0.00000
   1601       5.2859      0.00000
   1602       5.3336      0.00000
   1603       5.3655      0.00000
   1604       5.4489      0.00000
   1605       5.4727      0.00000
   1606       5.4970      0.00000
   1607       5.5336      0.00000
   1608       5.6063      0.00000
   1609       5.6707      0.00000
   1610       5.6948      0.00000
   1611       5.7689      0.00000
   1612       5.7902      0.00000
   1613       5.8176      0.00000
   1614       5.8488      0.00000
   1615       5.9123      0.00000
   1616       5.9435      0.00000
   1617       5.9450      0.00000
   1618       5.9830      0.00000
   1619       6.0267      0.00000
   1620       6.1836      0.00000
   1621       6.1878      0.00000
   1622       6.1989      0.00000
   1623       6.2290      0.00000
   1624       6.3934      0.00000
   1625       6.4210      0.00000
   1626       6.4458      0.00000
   1627       6.4785      0.00000
   1628       6.4879      0.00000
   1629       6.4998      0.00000
   1630       6.5317      0.00000
   1631       6.5427      0.00000
   1632       6.5608      0.00000
   1633       6.5700      0.00000
   1634       6.5750      0.00000
   1635       6.6141      0.00000
   1636       6.6418      0.00000
   1637       6.6826      0.00000
   1638       6.7022      0.00000
   1639       6.7178      0.00000
   1640       6.7233      0.00000
   1641       6.7472      0.00000
   1642       6.7670      0.00000
   1643       6.7957      0.00000
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   1645       6.8406      0.00000
   1646       6.8556      0.00000
   1647       6.8628      0.00000
   1648       6.8683      0.00000
   1649       6.8858      0.00000
   1650       6.8933      0.00000
   1651       6.9090      0.00000
   1652       6.9276      0.00000
   1653       6.9287      0.00000
   1654       6.9427      0.00000
   1655       6.9575      0.00000
   1656       6.9773      0.00000
   1657       7.0030      0.00000
   1658       7.0086      0.00000
   1659       7.0204      0.00000
   1660       7.0284      0.00000
   1661       7.0392      0.00000
   1662       7.0501      0.00000
   1663       7.0538      0.00000
   1664       7.0712      0.00000
   1665       7.0765      0.00000
   1666       7.0817      0.00000
   1667       7.0960      0.00000
   1668       7.1049      0.00000
   1669       7.1168      0.00000
   1670       7.1299      0.00000
   1671       7.1580      0.00000
   1672       7.1743      0.00000
   1673       7.1918      0.00000
   1674       7.2059      0.00000
   1675       7.2243      0.00000
   1676       7.2439      0.00000
   1677       7.2571      0.00000
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   1692       7.4032      0.00000
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   1700       7.5191      0.00000
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   1729       8.1405      0.00000
   1730       8.1836      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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      2     -54.8252      1.00000
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     14     -53.9661      1.00000
     15     -53.9497      1.00000
     16     -53.9398      1.00000
     17     -53.9368      1.00000
     18     -53.9271      1.00000
     19     -53.9262      1.00000
     20     -53.9139      1.00000
     21     -53.9136      1.00000
     22     -53.9116      1.00000
     23     -53.9110      1.00000
     24     -53.9086      1.00000
     25     -53.9025      1.00000
     26     -53.9022      1.00000
     27     -53.8982      1.00000
     28     -53.8938      1.00000
     29     -53.8829      1.00000
     30     -53.8773      1.00000
     31     -53.8697      1.00000
     32     -53.8694      1.00000
     33     -53.8679      1.00000
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     35     -53.8619      1.00000
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     42     -53.8402      1.00000
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     48     -53.8242      1.00000
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     92     -53.6409      1.00000
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     95     -53.6318      1.00000
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   1489       3.5914      0.00000
   1490       3.5957      0.00000
   1491       3.6057      0.00000
   1492       3.6121      0.00000
   1493       3.6180      0.00000
   1494       3.6208      0.00000
   1495       3.6276      0.00000
   1496       3.6580      0.00000
   1497       3.6591      0.00000
   1498       3.6640      0.00000
   1499       3.6666      0.00000
   1500       3.6815      0.00000
   1501       3.6858      0.00000
   1502       3.6889      0.00000
   1503       3.6898      0.00000
   1504       3.7051      0.00000
   1505       3.7886      0.00000
   1506       3.8546      0.00000
   1507       3.9031      0.00000
   1508       3.9135      0.00000
   1509       3.9566      0.00000
   1510       3.9634      0.00000
   1511       3.9776      0.00000
   1512       4.0057      0.00000
   1513       4.0301      0.00000
   1514       4.0385      0.00000
   1515       4.0478      0.00000
   1516       4.0575      0.00000
   1517       4.0648      0.00000
   1518       4.0713      0.00000
   1519       4.0735      0.00000
   1520       4.0873      0.00000
   1521       4.0919      0.00000
   1522       4.0942      0.00000
   1523       4.1040      0.00000
   1524       4.1098      0.00000
   1525       4.1125      0.00000
   1526       4.1161      0.00000
   1527       4.1283      0.00000
   1528       4.1315      0.00000
   1529       4.1331      0.00000
   1530       4.1451      0.00000
   1531       4.1563      0.00000
   1532       4.1586      0.00000
   1533       4.1666      0.00000
   1534       4.1712      0.00000
   1535       4.1753      0.00000
   1536       4.1852      0.00000
   1537       4.1963      0.00000
   1538       4.2058      0.00000
   1539       4.2153      0.00000
   1540       4.2247      0.00000
   1541       4.2271      0.00000
   1542       4.2289      0.00000
   1543       4.2327      0.00000
   1544       4.2352      0.00000
   1545       4.2375      0.00000
   1546       4.2405      0.00000
   1547       4.2432      0.00000
   1548       4.2474      0.00000
   1549       4.2507      0.00000
   1550       4.2534      0.00000
   1551       4.2573      0.00000
   1552       4.2622      0.00000
   1553       4.2660      0.00000
   1554       4.2700      0.00000
   1555       4.2747      0.00000
   1556       4.2807      0.00000
   1557       4.2845      0.00000
   1558       4.2861      0.00000
   1559       4.2895      0.00000
   1560       4.2955      0.00000
   1561       4.2986      0.00000
   1562       4.3028      0.00000
   1563       4.3087      0.00000
   1564       4.3128      0.00000
   1565       4.3164      0.00000
   1566       4.3227      0.00000
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   1568       4.3332      0.00000
   1569       4.3351      0.00000
   1570       4.3396      0.00000
   1571       4.3467      0.00000
   1572       4.3527      0.00000
   1573       4.3577      0.00000
   1574       4.3602      0.00000
   1575       4.3632      0.00000
   1576       4.3764      0.00000
   1577       4.3857      0.00000
   1578       4.3919      0.00000
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   1582       4.4478      0.00000
   1583       4.4488      0.00000
   1584       4.4689      0.00000
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   1586       4.4953      0.00000
   1587       4.5356      0.00000
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   1589       4.6832      0.00000
   1590       4.7039      0.00000
   1591       4.7344      0.00000
   1592       4.7544      0.00000
   1593       4.7878      0.00000
   1594       4.8488      0.00000
   1595       4.9031      0.00000
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   1598       5.1253      0.00000
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   1600       5.1367      0.00000
   1601       5.2653      0.00000
   1602       5.3458      0.00000
   1603       5.3896      0.00000
   1604       5.4179      0.00000
   1605       5.4506      0.00000
   1606       5.4828      0.00000
   1607       5.4913      0.00000
   1608       5.5877      0.00000
   1609       5.6543      0.00000
   1610       5.6995      0.00000
   1611       5.7579      0.00000
   1612       5.7609      0.00000
   1613       5.7721      0.00000
   1614       5.8636      0.00000
   1615       5.8753      0.00000
   1616       5.9211      0.00000
   1617       5.9878      0.00000
   1618       5.9888      0.00000
   1619       6.1110      0.00000
   1620       6.1945      0.00000
   1621       6.2030      0.00000
   1622       6.2153      0.00000
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   1624       6.3703      0.00000
   1625       6.4231      0.00000
   1626       6.4401      0.00000
   1627       6.4635      0.00000
   1628       6.4813      0.00000
   1629       6.4927      0.00000
   1630       6.5099      0.00000
   1631       6.5162      0.00000
   1632       6.5391      0.00000
   1633       6.5531      0.00000
   1634       6.5660      0.00000
   1635       6.6043      0.00000
   1636       6.6225      0.00000
   1637       6.6714      0.00000
   1638       6.6997      0.00000
   1639       6.7181      0.00000
   1640       6.7357      0.00000
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   1659       7.0185      0.00000
   1660       7.0247      0.00000
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   1662       7.0435      0.00000
   1663       7.0512      0.00000
   1664       7.0612      0.00000
   1665       7.0683      0.00000
   1666       7.0850      0.00000
   1667       7.0937      0.00000
   1668       7.1147      0.00000
   1669       7.1183      0.00000
   1670       7.1422      0.00000
   1671       7.1482      0.00000
   1672       7.1646      0.00000
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   1729       8.1501      0.00000
   1730       8.1642      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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     27     -53.8982      1.00000
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   1484       3.5732      0.00000
   1485       3.5758      0.00000
   1486       3.5781      0.00000
   1487       3.5832      0.00000
   1488       3.5876      0.00000
   1489       3.5915      0.00000
   1490       3.5960      0.00000
   1491       3.6056      0.00000
   1492       3.6122      0.00000
   1493       3.6177      0.00000
   1494       3.6208      0.00000
   1495       3.6282      0.00000
   1496       3.6579      0.00000
   1497       3.6587      0.00000
   1498       3.6641      0.00000
   1499       3.6667      0.00000
   1500       3.6814      0.00000
   1501       3.6855      0.00000
   1502       3.6888      0.00000
   1503       3.6896      0.00000
   1504       3.7053      0.00000
   1505       3.7887      0.00000
   1506       3.8547      0.00000
   1507       3.9039      0.00000
   1508       3.9128      0.00000
   1509       3.9568      0.00000
   1510       3.9640      0.00000
   1511       3.9779      0.00000
   1512       4.0055      0.00000
   1513       4.0287      0.00000
   1514       4.0392      0.00000
   1515       4.0506      0.00000
   1516       4.0580      0.00000
   1517       4.0642      0.00000
   1518       4.0722      0.00000
   1519       4.0725      0.00000
   1520       4.0884      0.00000
   1521       4.0924      0.00000
   1522       4.0956      0.00000
   1523       4.1019      0.00000
   1524       4.1047      0.00000
   1525       4.1140      0.00000
   1526       4.1215      0.00000
   1527       4.1258      0.00000
   1528       4.1305      0.00000
   1529       4.1330      0.00000
   1530       4.1502      0.00000
   1531       4.1555      0.00000
   1532       4.1576      0.00000
   1533       4.1660      0.00000
   1534       4.1698      0.00000
   1535       4.1786      0.00000
   1536       4.1883      0.00000
   1537       4.1926      0.00000
   1538       4.2038      0.00000
   1539       4.2148      0.00000
   1540       4.2253      0.00000
   1541       4.2290      0.00000
   1542       4.2297      0.00000
   1543       4.2336      0.00000
   1544       4.2354      0.00000
   1545       4.2393      0.00000
   1546       4.2419      0.00000
   1547       4.2458      0.00000
   1548       4.2495      0.00000
   1549       4.2503      0.00000
   1550       4.2522      0.00000
   1551       4.2576      0.00000
   1552       4.2598      0.00000
   1553       4.2690      0.00000
   1554       4.2708      0.00000
   1555       4.2737      0.00000
   1556       4.2783      0.00000
   1557       4.2843      0.00000
   1558       4.2865      0.00000
   1559       4.2900      0.00000
   1560       4.2962      0.00000
   1561       4.2979      0.00000
   1562       4.3022      0.00000
   1563       4.3094      0.00000
   1564       4.3129      0.00000
   1565       4.3167      0.00000
   1566       4.3203      0.00000
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   1568       4.3292      0.00000
   1569       4.3342      0.00000
   1570       4.3389      0.00000
   1571       4.3440      0.00000
   1572       4.3540      0.00000
   1573       4.3626      0.00000
   1574       4.3682      0.00000
   1575       4.3714      0.00000
   1576       4.3908      0.00000
   1577       4.4027      0.00000
   1578       4.4051      0.00000
   1579       4.4214      0.00000
   1580       4.4257      0.00000
   1581       4.4517      0.00000
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   1583       4.4712      0.00000
   1584       4.4886      0.00000
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   1586       4.5350      0.00000
   1587       4.5443      0.00000
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   1589       4.6754      0.00000
   1590       4.7121      0.00000
   1591       4.7363      0.00000
   1592       4.7657      0.00000
   1593       4.7764      0.00000
   1594       4.8967      0.00000
   1595       4.9173      0.00000
   1596       4.9542      0.00000
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   1598       5.1337      0.00000
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   1600       5.1816      0.00000
   1601       5.2800      0.00000
   1602       5.3458      0.00000
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   1604       5.4364      0.00000
   1605       5.4570      0.00000
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   1607       5.4950      0.00000
   1608       5.6133      0.00000
   1609       5.6638      0.00000
   1610       5.7199      0.00000
   1611       5.7269      0.00000
   1612       5.7498      0.00000
   1613       5.7581      0.00000
   1614       5.8179      0.00000
   1615       5.8916      0.00000
   1616       5.9167      0.00000
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   1619       6.1222      0.00000
   1620       6.1871      0.00000
   1621       6.1972      0.00000
   1622       6.2249      0.00000
   1623       6.2477      0.00000
   1624       6.3670      0.00000
   1625       6.3991      0.00000
   1626       6.4360      0.00000
   1627       6.4787      0.00000
   1628       6.4953      0.00000
   1629       6.4970      0.00000
   1630       6.5085      0.00000
   1631       6.5130      0.00000
   1632       6.5324      0.00000
   1633       6.5454      0.00000
   1634       6.5828      0.00000
   1635       6.6014      0.00000
   1636       6.6334      0.00000
   1637       6.6792      0.00000
   1638       6.7026      0.00000
   1639       6.7220      0.00000
   1640       6.7415      0.00000
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   1659       7.0285      0.00000
   1660       7.0330      0.00000
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   1662       7.0548      0.00000
   1663       7.0623      0.00000
   1664       7.0737      0.00000
   1665       7.0769      0.00000
   1666       7.0902      0.00000
   1667       7.0982      0.00000
   1668       7.1150      0.00000
   1669       7.1246      0.00000
   1670       7.1471      0.00000
   1671       7.1522      0.00000
   1672       7.1670      0.00000
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   1674       7.2201      0.00000
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   1730       8.2424      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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   1479       3.5520      0.00000
   1480       3.5604      0.00000
   1481       3.5614      0.00000
   1482       3.5642      0.00000
   1483       3.5704      0.00000
   1484       3.5719      0.00000
   1485       3.5766      0.00000
   1486       3.5787      0.00000
   1487       3.5842      0.00000
   1488       3.5865      0.00000
   1489       3.5914      0.00000
   1490       3.5960      0.00000
   1491       3.6056      0.00000
   1492       3.6121      0.00000
   1493       3.6184      0.00000
   1494       3.6208      0.00000
   1495       3.6275      0.00000
   1496       3.6578      0.00000
   1497       3.6586      0.00000
   1498       3.6640      0.00000
   1499       3.6667      0.00000
   1500       3.6811      0.00000
   1501       3.6864      0.00000
   1502       3.6886      0.00000
   1503       3.6892      0.00000
   1504       3.7053      0.00000
   1505       3.7886      0.00000
   1506       3.8546      0.00000
   1507       3.9037      0.00000
   1508       3.9129      0.00000
   1509       3.9563      0.00000
   1510       3.9637      0.00000
   1511       3.9779      0.00000
   1512       4.0061      0.00000
   1513       4.0282      0.00000
   1514       4.0382      0.00000
   1515       4.0515      0.00000
   1516       4.0575      0.00000
   1517       4.0653      0.00000
   1518       4.0719      0.00000
   1519       4.0720      0.00000
   1520       4.0871      0.00000
   1521       4.0910      0.00000
   1522       4.0963      0.00000
   1523       4.1008      0.00000
   1524       4.1061      0.00000
   1525       4.1128      0.00000
   1526       4.1229      0.00000
   1527       4.1237      0.00000
   1528       4.1303      0.00000
   1529       4.1325      0.00000
   1530       4.1500      0.00000
   1531       4.1549      0.00000
   1532       4.1581      0.00000
   1533       4.1637      0.00000
   1534       4.1698      0.00000
   1535       4.1796      0.00000
   1536       4.1883      0.00000
   1537       4.1902      0.00000
   1538       4.2063      0.00000
   1539       4.2130      0.00000
   1540       4.2242      0.00000
   1541       4.2268      0.00000
   1542       4.2291      0.00000
   1543       4.2332      0.00000
   1544       4.2352      0.00000
   1545       4.2409      0.00000
   1546       4.2412      0.00000
   1547       4.2427      0.00000
   1548       4.2474      0.00000
   1549       4.2497      0.00000
   1550       4.2537      0.00000
   1551       4.2564      0.00000
   1552       4.2626      0.00000
   1553       4.2637      0.00000
   1554       4.2703      0.00000
   1555       4.2746      0.00000
   1556       4.2754      0.00000
   1557       4.2831      0.00000
   1558       4.2837      0.00000
   1559       4.2867      0.00000
   1560       4.2924      0.00000
   1561       4.2967      0.00000
   1562       4.2995      0.00000
   1563       4.3032      0.00000
   1564       4.3057      0.00000
   1565       4.3122      0.00000
   1566       4.3161      0.00000
   1567       4.3199      0.00000
   1568       4.3245      0.00000
   1569       4.3280      0.00000
   1570       4.3351      0.00000
   1571       4.3393      0.00000
   1572       4.3417      0.00000
   1573       4.3456      0.00000
   1574       4.3535      0.00000
   1575       4.3595      0.00000
   1576       4.3656      0.00000
   1577       4.3732      0.00000
   1578       4.3830      0.00000
   1579       4.4053      0.00000
   1580       4.4102      0.00000
   1581       4.4212      0.00000
   1582       4.4340      0.00000
   1583       4.4523      0.00000
   1584       4.4587      0.00000
   1585       4.4614      0.00000
   1586       4.4822      0.00000
   1587       4.5047      0.00000
   1588       4.5217      0.00000
   1589       4.6428      0.00000
   1590       4.7084      0.00000
   1591       4.7211      0.00000
   1592       4.7323      0.00000
   1593       4.7345      0.00000
   1594       4.8122      0.00000
   1595       4.9100      0.00000
   1596       4.9729      0.00000
   1597       5.0955      0.00000
   1598       5.1169      0.00000
   1599       5.1390      0.00000
   1600       5.1474      0.00000
   1601       5.2761      0.00000
   1602       5.3237      0.00000
   1603       5.4157      0.00000
   1604       5.4434      0.00000
   1605       5.4511      0.00000
   1606       5.4882      0.00000
   1607       5.4953      0.00000
   1608       5.6011      0.00000
   1609       5.6188      0.00000
   1610       5.7217      0.00000
   1611       5.7538      0.00000
   1612       5.7679      0.00000
   1613       5.7865      0.00000
   1614       5.7926      0.00000
   1615       5.9025      0.00000
   1616       5.9058      0.00000
   1617       5.9893      0.00000
   1618       6.0260      0.00000
   1619       6.1229      0.00000
   1620       6.1907      0.00000
   1621       6.2160      0.00000
   1622       6.2208      0.00000
   1623       6.2511      0.00000
   1624       6.3715      0.00000
   1625       6.4197      0.00000
   1626       6.4422      0.00000
   1627       6.4493      0.00000
   1628       6.4840      0.00000
   1629       6.4978      0.00000
   1630       6.5077      0.00000
   1631       6.5280      0.00000
   1632       6.5408      0.00000
   1633       6.5588      0.00000
   1634       6.5709      0.00000
   1635       6.6101      0.00000
   1636       6.6232      0.00000
   1637       6.6713      0.00000
   1638       6.6848      0.00000
   1639       6.7177      0.00000
   1640       6.7505      0.00000
   1641       6.7517      0.00000
   1642       6.7788      0.00000
   1643       6.7945      0.00000
   1644       6.8148      0.00000
   1645       6.8221      0.00000
   1646       6.8512      0.00000
   1647       6.8623      0.00000
   1648       6.8705      0.00000
   1649       6.8905      0.00000
   1650       6.9135      0.00000
   1651       6.9273      0.00000
   1652       6.9482      0.00000
   1653       6.9567      0.00000
   1654       6.9597      0.00000
   1655       6.9755      0.00000
   1656       6.9913      0.00000
   1657       7.0066      0.00000
   1658       7.0099      0.00000
   1659       7.0235      0.00000
   1660       7.0238      0.00000
   1661       7.0333      0.00000
   1662       7.0461      0.00000
   1663       7.0579      0.00000
   1664       7.0646      0.00000
   1665       7.0755      0.00000
   1666       7.0834      0.00000
   1667       7.0958      0.00000
   1668       7.1091      0.00000
   1669       7.1276      0.00000
   1670       7.1364      0.00000
   1671       7.1550      0.00000
   1672       7.1702      0.00000
   1673       7.1950      0.00000
   1674       7.2051      0.00000
   1675       7.2168      0.00000
   1676       7.2457      0.00000
   1677       7.2514      0.00000
   1678       7.2575      0.00000
   1679       7.2665      0.00000
   1680       7.2834      0.00000
   1681       7.2921      0.00000
   1682       7.3001      0.00000
   1683       7.3039      0.00000
   1684       7.3160      0.00000
   1685       7.3221      0.00000
   1686       7.3418      0.00000
   1687       7.3421      0.00000
   1688       7.3544      0.00000
   1689       7.3549      0.00000
   1690       7.3773      0.00000
   1691       7.3870      0.00000
   1692       7.4007      0.00000
   1693       7.4116      0.00000
   1694       7.4253      0.00000
   1695       7.4437      0.00000
   1696       7.4563      0.00000
   1697       7.4779      0.00000
   1698       7.4926      0.00000
   1699       7.5242      0.00000
   1700       7.5411      0.00000
   1701       7.5721      0.00000
   1702       7.5975      0.00000
   1703       7.6267      0.00000
   1704       7.6400      0.00000
   1705       7.6620      0.00000
   1706       7.6907      0.00000
   1707       7.7122      0.00000
   1708       7.7256      0.00000
   1709       7.7380      0.00000
   1710       7.7546      0.00000
   1711       7.7701      0.00000
   1712       7.7788      0.00000
   1713       7.8129      0.00000
   1714       7.8267      0.00000
   1715       7.8491      0.00000
   1716       7.8558      0.00000
   1717       7.8702      0.00000
   1718       7.8775      0.00000
   1719       7.8931      0.00000
   1720       7.9206      0.00000
   1721       7.9313      0.00000
   1722       7.9627      0.00000
   1723       7.9708      0.00000
   1724       8.0031      0.00000
   1725       8.0331      0.00000
   1726       8.0463      0.00000
   1727       8.0779      0.00000
   1728       8.1129      0.00000
   1729       8.1382      0.00000
   1730       8.1532      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
-49.794   0.014   0.009   6.340  -0.006  -0.004  -0.003   0.007
  0.014 -49.802   0.012  -0.006   6.343  -0.005  -0.001   0.004
  0.009   0.012 -49.792  -0.004  -0.005   6.339  -0.009   0.024
  6.340  -0.006  -0.004   4.599   0.001   0.001   0.000   0.000
 -0.006   6.343  -0.005   0.001   4.599   0.001  -0.000   0.000
 -0.004  -0.005   6.339   0.001   0.001   4.599   0.000  -0.000
 -0.003  -0.001  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.024   0.000   0.000  -0.000 -10.953  45.566
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.794   0.014   0.009   6.340  -0.006  -0.004  -0.003   0.007
  0.014 -49.803   0.013  -0.006   6.343  -0.005  -0.002   0.004
  0.009   0.013 -49.795  -0.004  -0.005   6.340  -0.009   0.023
  6.340  -0.006  -0.004   4.598   0.001   0.001   0.000   0.000
 -0.006   6.343  -0.005   0.001   4.598   0.001  -0.000   0.000
 -0.004  -0.005   6.340   0.001   0.001   4.598   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.023   0.000   0.000  -0.000 -10.953  45.566
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.000   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.021
 -0.001  -0.005  -0.001   0.006   0.057   0.005  -0.000   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.012  -0.005  -0.013  -0.010   0.023
 -0.001  -0.001  -0.000   0.002  -0.000   0.013   0.800   0.012   0.009   0.015  -0.008   0.013   0.004
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.012   0.009   0.000   0.015   0.005   0.002   0.005  -0.001
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.013  -0.008  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.013   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.021  -0.000   0.023   0.004   0.000  -0.001   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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   6.279
    2        0.137   6.090   0.056   6.283
    3        0.138   6.090   0.056   6.284
    4        0.137   6.087   0.055   6.279
    5        0.138   6.091   0.057   6.286
    6        0.137   6.088   0.055   6.279
    7        0.138   6.090   0.056   6.284
    8        0.139   6.092   0.057   6.287
    9        2.033   5.861   0.264   8.159
   10        2.032   5.860   0.261   8.154
   11        2.033   5.861   0.262   8.156
   12        2.033   5.861   0.264   8.157
   13        2.033   5.861   0.263   8.157
   14        2.033   5.861   0.263   8.157
   15        2.033   5.861   0.263   8.157
   16        2.033   5.861   0.263   8.157
   17        2.032   5.861   0.263   8.157
   18        2.033   5.862   0.265   8.160
   19        2.033   5.863   0.267   8.163
   20        2.033   5.862   0.265   8.159
   21        2.033   5.862   0.265   8.159
   22        2.033   5.861   0.264   8.158
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.266   8.161
   25        2.032   5.861   0.261   8.153
   26        2.032   5.861   0.263   8.157
   27        2.032   5.861   0.263   8.156
   28        2.032   5.861   0.262   8.155
   29        2.032   5.862   0.267   8.161
   30        2.032   5.861   0.263   8.157
   31        2.032   5.862   0.265   8.159
   32        2.033   5.862   0.264   8.158
   33        2.035   5.867   0.280   8.181
   34        2.035   5.866   0.279   8.181
   35        2.035   5.867   0.282   8.184
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.282   8.186
   38        2.036   5.867   0.282   8.185
   39        2.036   5.867   0.283   8.187
   40        2.036   5.867   0.281   8.183
   41        2.035   5.866   0.282   8.184
   42        2.036   5.867   0.289   8.193
   43        2.036   5.868   0.290   8.194
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.292   8.197
   46        2.035   5.867   0.283   8.185
   47        2.035   5.868   0.289   8.192
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.285   8.189
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.292   8.197
   52        2.036   5.867   0.283   8.185
   53        2.037   5.868   0.291   8.196
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.284   8.187
   56        2.037   5.868   0.291   8.197
   57        2.037   5.868   0.292   8.196
   58        2.036   5.867   0.285   8.188
   59        2.037   5.867   0.289   8.193
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.291   8.196
   62        2.037   5.868   0.291   8.196
   63        2.038   5.869   0.297   8.204
   64        2.037   5.868   0.289   8.193
   65        0.330   6.407   5.829  12.566
   66        0.329   6.404   5.824  12.557
   67        0.331   6.407   5.828  12.566
   68        0.330   6.406   5.828  12.564
   69        0.330   6.407   5.828  12.566
   70        0.320   6.390   5.853  12.563
   71        0.330   6.407   5.831  12.568
   72        0.322   6.394   5.854  12.570
   73        0.316   6.381   5.836  12.533
   74        0.329   6.407   5.820  12.556
   75        0.324   6.397   5.848  12.568
   76        0.328   6.403   5.802  12.533
   77        0.330   6.409   5.822  12.561
   78        0.329   6.404   5.801  12.534
   79        0.328   6.403   5.802  12.534
   80        0.330   6.409   5.821  12.561
   81        0.324   6.400   5.846  12.570
   82        0.331   6.411   5.825  12.567
   83        0.331   6.411   5.825  12.567
   84        0.331   6.411   5.825  12.568
   85        0.332   6.413   5.832  12.577
   86        0.335   6.419   5.854  12.608
   87        0.335   6.419   5.855  12.609
   88        0.333   6.414   5.831  12.578
   89        0.337   6.422   5.859  12.618
   90        0.333   6.415   5.832  12.580
   91        0.333   6.414   5.836  12.583
   92        0.335   6.420   5.855  12.610
   93        0.332   6.410   5.854  12.597
   94        0.330   6.407   5.855  12.591
   95        0.327   6.402   5.866  12.595
   96        0.331   6.409   5.857  12.597
   97        0.330   6.407   5.801  12.538
   98        0.318   6.386   5.826  12.531
   99        0.330   6.408   5.801  12.539
  100        0.321   6.391   5.833  12.545
  101        0.331   6.409   5.801  12.541
  102        0.330   6.407   5.801  12.538
  103        0.330   6.408   5.802  12.540
  104        0.331   6.408   5.801  12.540
  105        0.331   6.410   5.826  12.567
  106        0.326   6.403   5.842  12.571
  107        0.331   6.411   5.826  12.569
  108        0.331   6.411   5.826  12.569
  109        0.329   6.404   5.826  12.560
  110        0.323   6.392   5.801  12.516
  111        0.324   6.395   5.801  12.520
  112        0.328   6.403   5.826  12.557
  113        0.323   6.393   5.803  12.520
  114        0.330   6.405   5.829  12.564
  115        0.329   6.405   5.827  12.561
  116        0.325   6.397   5.804  12.526
  117        0.331   6.409   5.858  12.598
  118        0.329   6.404   5.851  12.583
  119        0.332   6.409   5.852  12.593
  120        0.330   6.406   5.860  12.596
  121        0.333   6.411   5.852  12.596
  122        0.332   6.410   5.860  12.603
  123        0.331   6.409   5.859  12.599
  124        0.332   6.410   5.854  12.596
  125        0.333   6.414   5.869  12.615
  126        0.332   6.413   5.867  12.612
  127        0.333   6.415   5.870  12.618
  128        0.333   6.413   5.872  12.618
  129        0.353   0.447   0.000   0.800
  130        0.353   0.446   0.000   0.800
  131        0.353   0.446   0.000   0.799
  132        0.353   0.447   0.000   0.800
  133        0.353   0.447   0.000   0.800
  134        0.353   0.447   0.000   0.800
  135        0.353   0.447   0.000   0.800
  136        0.353   0.447   0.000   0.800
  137        0.351   0.439   0.000   0.789
  138        0.350   0.438   0.000   0.789
  139        0.351   0.439   0.000   0.790
  140        0.351   0.439   0.000   0.789
  141        0.350   0.438   0.000   0.788
  142        0.350   0.437   0.000   0.787
  143        0.351   0.439   0.000   0.789
  144        0.351   0.440   0.000   0.790
  145        0.353   0.445   0.000   0.797
  146        0.353   0.446   0.000   0.799
  147        0.353   0.445   0.000   0.797
  148        0.353   0.446   0.000   0.799
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.353   0.444   0.000   0.796
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.447   0.000   0.800
  155        0.353   0.447   0.000   0.800
  156        0.353   0.447   0.000   0.800
  157        0.354   0.448   0.000   0.802
  158        0.353   0.446   0.000   0.799
  159        1.548   3.414   0.000   4.962
  160        1.548   3.414   0.000   4.962
  161        1.548   3.415   0.000   4.963
  162        1.548   3.414   0.000   4.962
  163        1.548   3.416   0.000   4.963
  164        1.548   3.415   0.000   4.963
  165        1.548   3.417   0.000   4.964
  166        1.548   3.417   0.000   4.965
  167        1.553   3.427   0.000   4.980
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.980
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.430   0.000   4.984
  174        1.553   3.428   0.000   4.981
  175        1.570   3.444   0.000   5.014
  176        1.571   3.446   0.000   5.017
  177        1.570   3.446   0.000   5.016
  178        1.570   3.447   0.000   5.017
  179        1.570   3.446   0.000   5.016
  180        1.570   3.447   0.000   5.017
  181        1.569   3.448   0.000   5.017
  182        1.571   3.447   0.000   5.017
  183        1.557   3.517   0.000   5.074
  184        1.558   3.521   0.000   5.078
  185        1.557   3.520   0.000   5.077
  186        1.558   3.521   0.000   5.079
  187        1.558   3.521   0.000   5.078
  188        1.558   3.521   0.000   5.079
  189        1.558   3.522   0.000   5.079
  190        1.558   3.521   0.000   5.079
  191        1.562   3.452   0.000   5.014
  192        1.561   3.447   0.000   5.008
  193        1.562   3.451   0.000   5.013
  194        1.562   3.451   0.000   5.013
  195        1.562   3.451   0.000   5.013
  196        1.562   3.451   0.000   5.012
  197        1.562   3.452   0.000   5.014
  198        1.562   3.450   0.000   5.012
  199        1.556   3.517   0.000   5.074
  200        1.556   3.513   0.000   5.069
  201        1.557   3.517   0.000   5.074
  202        1.556   3.516   0.000   5.072
  203        1.557   3.517   0.000   5.074
  204        1.556   3.516   0.000   5.072
  205        1.556   3.517   0.000   5.074
  206        1.557   3.517   0.000   5.073
  207        1.558   3.520   0.000   5.077
  208        1.557   3.518   0.000   5.075
  209        1.558   3.519   0.000   5.076
  210        1.558   3.521   0.000   5.079
  211        1.558   3.521   0.000   5.079
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.081
  214        1.558   3.520   0.000   5.078
  215        1.570   3.476   0.000   5.046
  216        1.557   3.519   0.000   5.077
  217        1.570   3.476   0.000   5.046
  218        1.557   3.521   0.000   5.078
  219        1.557   3.522   0.000   5.079
  220        1.557   3.522   0.000   5.079
  221        1.557   3.523   0.000   5.080
  222        1.557   3.521   0.000   5.078
  223        1.556   3.516   0.000   5.072
  224        1.556   3.515   0.000   5.071
  225        1.556   3.516   0.000   5.072
  226        1.556   3.515   0.000   5.071
  227        1.556   3.514   0.000   5.070
  228        1.556   3.514   0.000   5.070
  229        1.556   3.513   0.000   5.070
  230        1.556   3.515   0.000   5.072
  231        1.556   3.517   0.000   5.073
  232        1.557   3.518   0.000   5.074
  233        1.557   3.518   0.000   5.075
  234        1.556   3.517   0.000   5.073
  235        1.569   3.475   0.000   5.044
  236        1.556   3.515   0.000   5.072
  237        1.569   3.475   0.000   5.044
  238        1.557   3.517   0.000   5.074
  239        1.570   3.446   0.000   5.016
  240        1.563   3.453   0.000   5.016
  241        1.563   3.454   0.000   5.017
  242        1.571   3.447   0.000   5.017
  243        1.563   3.454   0.000   5.017
  244        1.571   3.448   0.000   5.018
  245        1.570   3.447   0.000   5.018
  246        1.563   3.455   0.000   5.019
  247        1.557   3.524   0.000   5.081
  248        1.557   3.523   0.000   5.080
  249        1.557   3.525   0.000   5.082
  250        1.557   3.523   0.000   5.080
  251        1.558   3.524   0.000   5.082
  252        1.557   3.523   0.000   5.080
  253        1.557   3.523   0.000   5.081
  254        1.557   3.523   0.000   5.080
  255        1.567   3.445   0.000   5.012
  256        1.561   3.452   0.000   5.013
  257        1.561   3.452   0.000   5.014
  258        1.567   3.444   0.000   5.011
  259        1.561   3.453   0.000   5.015
  260        1.567   3.445   0.000   5.012
  261        1.567   3.448   0.000   5.015
  262        1.561   3.453   0.000   5.014
  263        1.556   3.518   0.000   5.075
  264        1.556   3.517   0.000   5.073
  265        1.556   3.518   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.073
  268        1.557   3.518   0.000   5.075
  269        1.557   3.519   0.000   5.075
  270        1.557   3.518   0.000   5.074
  271        1.557   3.523   0.000   5.080
  272        1.557   3.523   0.000   5.079
  273        1.557   3.521   0.000   5.078
  274        1.557   3.523   0.000   5.080
  275        1.557   3.522   0.000   5.079
  276        1.557   3.523   0.000   5.080
  277        1.557   3.523   0.000   5.080
  278        1.557   3.522   0.000   5.079
  279        1.562   3.448   0.000   5.010
  280        1.557   3.455   0.000   5.012
  281        1.557   3.454   0.000   5.011
  282        1.562   3.447   0.000   5.010
  283        1.557   3.455   0.000   5.013
  284        1.562   3.449   0.000   5.011
  285        1.563   3.450   0.000   5.013
  286        1.557   3.456   0.000   5.013
  287        1.568   3.439   0.000   5.007
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.440   0.000   5.009
  291        1.567   3.439   0.000   5.006
  292        1.568   3.440   0.000   5.008
  293        1.567   3.438   0.000   5.006
  294        1.568   3.439   0.000   5.008
  295        1.556   3.511   0.000   5.067
  296        1.557   3.512   0.000   5.069
  297        1.556   3.511   0.000   5.068
  298        1.557   3.513   0.000   5.070
  299        1.557   3.512   0.000   5.068
  300        1.557   3.513   0.000   5.070
  301        1.557   3.512   0.000   5.069
  302        1.557   3.513   0.000   5.070
  303        1.557   3.521   0.000   5.078
  304        1.557   3.522   0.000   5.079
  305        1.557   3.521   0.000   5.078
  306        1.557   3.523   0.000   5.080
  307        1.557   3.525   0.000   5.082
  308        1.557   3.524   0.000   5.081
  309        1.557   3.526   0.000   5.083
  310        1.557   3.522   0.000   5.079
  311        1.557   3.453   0.000   5.010
  312        1.557   3.450   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.010
  315        1.557   3.452   0.000   5.009
  316        1.557   3.454   0.000   5.011
  317        1.557   3.455   0.000   5.011
  318        1.557   3.452   0.000   5.009
  319        1.568   3.444   0.000   5.011
  320        1.569   3.441   0.000   5.010
  321        1.568   3.445   0.000   5.014
  322        1.568   3.441   0.000   5.009
  323        1.569   3.442   0.000   5.011
  324        1.568   3.441   0.000   5.010
  325        1.568   3.442   0.000   5.011
  326        1.569   3.442   0.000   5.011
  327        1.557   3.513   0.000   5.070
  328        1.557   3.509   0.000   5.066
  329        1.557   3.513   0.000   5.070
  330        1.557   3.510   0.000   5.067
  331        1.557   3.513   0.000   5.070
  332        1.557   3.513   0.000   5.070
  333        1.557   3.512   0.000   5.069
  334        1.557   3.514   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.523   0.000   5.080
  337        1.570   3.480   0.000   5.050
  338        1.557   3.523   0.000   5.080
  339        1.557   3.522   0.000   5.079
  340        1.557   3.522   0.000   5.080
  341        1.557   3.523   0.000   5.080
  342        1.557   3.523   0.000   5.080
  343        1.552   3.512   0.000   5.063
  344        1.552   3.510   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.063
  347        1.552   3.511   0.000   5.063
  348        1.551   3.510   0.000   5.062
  349        1.552   3.514   0.000   5.065
  350        1.552   3.513   0.000   5.065
  351        1.557   3.510   0.000   5.067
  352        1.556   3.507   0.000   5.064
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.510   0.000   5.067
  357        1.557   3.511   0.000   5.068
  358        1.557   3.510   0.000   5.067
  359        1.557   3.512   0.000   5.068
  360        1.557   3.513   0.000   5.070
  361        1.557   3.513   0.000   5.070
  362        1.557   3.512   0.000   5.069
  363        1.569   3.469   0.000   5.038
  364        1.557   3.512   0.000   5.069
  365        1.569   3.470   0.000   5.040
  366        1.557   3.513   0.000   5.070
  367        2.262   6.288   2.005  10.555
  368        2.262   6.290   2.009  10.561
--------------------------------------------------
tot        475.4941538.333 393.3312407.158
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.002  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.002
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.001  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.002
   19        0.000   0.000   0.001   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.002
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.002   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.006
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.000  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.009  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.009  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.713   3.796
   66        0.014   0.069   3.721   3.805
   67        0.014   0.070   3.716   3.799
   68        0.014   0.070   3.716   3.800
   69        0.014   0.070   3.716   3.799
   70        0.016   0.066   3.648   3.729
   71        0.014   0.070   3.712   3.796
   72        0.016   0.067   3.647   3.730
   73        0.019   0.071   3.726   3.816
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.666   3.751
   76        0.017   0.076   3.815   3.907
   77        0.015   0.071   3.736   3.822
   78        0.017   0.076   3.818   3.911
   79        0.017   0.076   3.814   3.908
   80        0.015   0.071   3.737   3.823
   81        0.016   0.068   3.674   3.758
   82        0.014   0.070   3.730   3.815
   83        0.014   0.071   3.731   3.816
   84        0.014   0.071   3.730   3.815
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.627   3.705
   87        0.012   0.066   3.630   3.708
   88        0.016   0.073   3.721   3.809
   89        0.012   0.067   3.619   3.697
   90        0.016   0.073   3.719   3.808
   91        0.015   0.073   3.709   3.798
   92        0.012   0.066   3.625   3.703
   93        0.015   0.068   3.617   3.700
   94        0.015   0.068   3.614   3.697
   95        0.016   0.066   3.572   3.653
   96        0.015   0.068   3.610   3.693
   97       -0.017  -0.078  -3.821  -3.916
   98       -0.020  -0.073  -3.746  -3.838
   99       -0.017  -0.078  -3.822  -3.917
  100       -0.019  -0.074  -3.738  -3.831
  101       -0.017  -0.078  -3.822  -3.918
  102       -0.017  -0.078  -3.821  -3.916
  103       -0.017  -0.078  -3.821  -3.916
  104       -0.017  -0.078  -3.822  -3.917
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.068  -3.686  -3.771
  107       -0.014  -0.070  -3.725  -3.809
  108       -0.014  -0.070  -3.723  -3.808
  109       -0.015  -0.070  -3.718  -3.803
  110       -0.019  -0.076  -3.811  -3.907
  111       -0.019  -0.077  -3.813  -3.908
  112       -0.015  -0.070  -3.715  -3.800
  113       -0.019  -0.076  -3.807  -3.902
  114       -0.015  -0.070  -3.712  -3.798
  115       -0.015  -0.071  -3.715  -3.801
  116       -0.019  -0.077  -3.811  -3.907
  117       -0.015  -0.067  -3.605  -3.687
  118       -0.015  -0.067  -3.621  -3.703
  119       -0.015  -0.068  -3.627  -3.710
  120       -0.015  -0.067  -3.596  -3.677
  121       -0.015  -0.068  -3.625  -3.708
  122       -0.015  -0.068  -3.596  -3.679
  123       -0.015  -0.067  -3.601  -3.683
  124       -0.015  -0.068  -3.617  -3.701
  125       -0.012  -0.063  -3.550  -3.626
  126       -0.012  -0.063  -3.553  -3.628
  127       -0.012  -0.063  -3.550  -3.626
  128       -0.013  -0.063  -3.534  -3.610
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.001
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.001   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.001
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.001
  151        0.001   0.001   0.000   0.001
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.001
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.014   0.000   0.014
  176       -0.000   0.013   0.000   0.013
  177        0.000   0.020   0.000   0.020
  178       -0.000   0.007   0.000   0.007
  179       -0.000   0.016   0.000   0.016
  180       -0.000   0.009   0.000   0.009
  181       -0.001   0.011   0.000   0.010
  182       -0.000   0.018   0.000   0.018
  183       -0.006  -0.160   0.000  -0.166
  184       -0.007  -0.170   0.000  -0.177
  185       -0.006  -0.161   0.000  -0.167
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.168   0.000  -0.175
  188       -0.007  -0.169   0.000  -0.176
  189       -0.007  -0.168   0.000  -0.175
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.317
  192       -0.012  -0.304   0.000  -0.316
  193       -0.013  -0.308   0.000  -0.321
  194       -0.012  -0.300   0.000  -0.312
  195       -0.013  -0.309   0.000  -0.321
  196       -0.012  -0.307   0.000  -0.319
  197       -0.012  -0.305   0.000  -0.317
  198       -0.013  -0.311   0.000  -0.323
  199        0.007   0.158   0.000   0.165
  200        0.007   0.161   0.000   0.168
  201        0.007   0.161   0.000   0.168
  202        0.007   0.158   0.000   0.165
  203        0.007   0.161   0.000   0.168
  204        0.006   0.155   0.000   0.162
  205        0.007   0.158   0.000   0.165
  206        0.006   0.160   0.000   0.166
  207        0.007   0.168   0.000   0.175
  208        0.007   0.164   0.000   0.171
  209        0.006   0.165   0.000   0.171
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.175   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.164   0.000   0.171
  215        0.006   0.097   0.000   0.103
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.090   0.000  -0.096
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.152   0.000  -0.158
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.154   0.000  -0.161
  224        0.006   0.151   0.000   0.157
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.154   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.153   0.000  -0.159
  229       -0.006  -0.161   0.000  -0.167
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.159
  232        0.006   0.160   0.000   0.166
  233        0.006   0.158   0.000   0.165
  234        0.006   0.153   0.000   0.159
  235        0.006   0.091   0.000   0.097
  236        0.006   0.154   0.000   0.160
  237        0.006   0.090   0.000   0.096
  238        0.006   0.160   0.000   0.166
  239       -0.000  -0.006   0.000  -0.006
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242        0.000  -0.004   0.000  -0.004
  243       -0.013  -0.319   0.000  -0.331
  244       -0.000  -0.005   0.000  -0.005
  245       -0.000  -0.006   0.000  -0.006
  246       -0.013  -0.319   0.000  -0.332
  247        0.007   0.154   0.000   0.161
  248        0.006   0.152   0.000   0.159
  249        0.006   0.148   0.000   0.154
  250        0.007   0.160   0.000   0.166
  251        0.006   0.155   0.000   0.162
  252        0.007   0.160   0.000   0.167
  253        0.007   0.160   0.000   0.166
  254        0.006   0.153   0.000   0.159
  255        0.000   0.008   0.000   0.008
  256        0.013   0.304   0.000   0.316
  257        0.012   0.303   0.000   0.316
  258        0.000   0.004   0.000   0.005
  259        0.012   0.292   0.000   0.304
  260        0.000   0.001   0.000   0.001
  261        0.000   0.003   0.000   0.003
  262        0.012   0.303   0.000   0.315
  263       -0.007  -0.159   0.000  -0.166
  264       -0.006  -0.151   0.000  -0.157
  265       -0.006  -0.148   0.000  -0.154
  266       -0.007  -0.161   0.000  -0.168
  267       -0.006  -0.152   0.000  -0.158
  268       -0.007  -0.163   0.000  -0.170
  269       -0.007  -0.161   0.000  -0.168
  270       -0.006  -0.154   0.000  -0.160
  271        0.007   0.160   0.000   0.166
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.155   0.000  -0.161
  276        0.007   0.159   0.000   0.166
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.154   0.000  -0.161
  279        0.001   0.023   0.000   0.024
  280        0.013   0.305   0.000   0.318
  281        0.013   0.305   0.000   0.318
  282        0.001   0.024   0.000   0.025
  283        0.012   0.295   0.000   0.306
  284        0.001   0.025   0.000   0.025
  285        0.000   0.028   0.000   0.028
  286        0.013   0.301   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.014   0.000   0.014
  289        0.000   0.013   0.000   0.013
  290       -0.001  -0.006   0.000  -0.007
  291       -0.000   0.017   0.000   0.017
  292       -0.001  -0.011   0.000  -0.012
  293       -0.001  -0.040   0.000  -0.041
  294        0.000   0.016   0.000   0.016
  295        0.005   0.142   0.000   0.147
  296        0.006   0.157   0.000   0.164
  297        0.006   0.149   0.000   0.155
  298        0.006   0.160   0.000   0.166
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.159   0.000   0.165
  302        0.006   0.157   0.000   0.163
  303        0.006   0.152   0.000   0.159
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.151   0.000   0.158
  307        0.006   0.144   0.000   0.150
  308        0.006   0.151   0.000   0.157
  309        0.006   0.147   0.000   0.153
  310        0.006   0.146   0.000   0.153
  311       -0.012  -0.296   0.000  -0.309
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.292   0.000  -0.304
  317       -0.012  -0.294   0.000  -0.306
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.004   0.000   0.005
  320        0.001   0.012   0.000   0.013
  321        0.001   0.019   0.000   0.020
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.010   0.000   0.010
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.003   0.000  -0.003
  326        0.001   0.012   0.000   0.013
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.158   0.000  -0.164
  329       -0.007  -0.162   0.000  -0.168
  330       -0.006  -0.148   0.000  -0.154
  331       -0.006  -0.161   0.000  -0.168
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.161   0.000  -0.167
  335       -0.006  -0.081   0.000  -0.087
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.163
  339       -0.007  -0.162   0.000  -0.169
  340       -0.006  -0.157   0.000  -0.163
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.162   0.000  -0.169
  343        0.005   0.138   0.000   0.144
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.156
  346        0.005   0.138   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.138   0.000   0.143
  349        0.005   0.135   0.000   0.140
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.162   0.000  -0.168
  353       -0.007  -0.165   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.168   0.000  -0.175
  356       -0.007  -0.168   0.000  -0.174
  357       -0.007  -0.166   0.000  -0.173
  358       -0.007  -0.170   0.000  -0.176
  359        0.007   0.158   0.000   0.165
  360        0.007   0.160   0.000   0.166
  361        0.007   0.158   0.000   0.165
  362        0.007   0.159   0.000   0.166
  363        0.006   0.092   0.000   0.098
  364        0.007   0.159   0.000   0.166
  365        0.006   0.088   0.000   0.093
  366        0.007   0.159   0.000   0.166
  367        0.003   0.005   0.047   0.054
  368       -0.000  -0.000  -0.003  -0.003
--------------------------------------------------
tot         -0.001   0.008  -0.144  -0.137
 
    FORLOC:  cpu time    0.4709: real time    0.4709
    FORNL :  cpu time  764.5198: real time  764.5944
    STRESS:  cpu time  910.7775: real time  910.9440
    FORCOR:  cpu time    1.3148: real time    1.3213
    OFIELD:  cpu time    0.0020: real time    0.0024

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9109.49561  9109.49561  9109.49561
  Ewald  -56405.09152-56536.31073-57131.96988  -738.10478  -498.88050  -726.84605
  Hartree 41579.51538 41515.45020 40984.03928  -423.82413  -406.91495  -499.32876
  E(xc)  -15303.89900-15304.92459-15304.35723    -1.13152    -0.60181    -0.98732
  Local  -27314.18200-27118.88315-26006.35244  1151.66111   910.27708  1223.33207
  n-local -8773.41813 -8777.63080 -8773.82151     0.38408     2.99149     1.87762
  augment 12414.74508 12412.46016 12420.00145     1.04433    -1.63384    -1.59207
  Kinetic 44692.85293 44700.05868 44702.29680    10.05229    -6.15930     3.38299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.01834    -0.28462    -0.66791     0.08139    -0.92183    -0.16153
  in kB       0.00506    -0.07857    -0.18438     0.02247    -0.25447    -0.04459
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5804.01
      direct lattice vectors                 reciprocal lattice vectors
    17.984232635 -0.076823134 -0.100497630     0.055607047  0.000241416  0.000313594
    -0.077104033 17.932960358 -0.133195036     0.000240540  0.055767357  0.000414899
    -0.100920885 -0.133468300 17.998230822     0.000312276  0.000414052  0.055565838

  length of vectors
    17.984677508 17.933620749 17.999008626     0.055608455  0.055769419  0.055568258


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.622E+02 0.106E+03   -.157E+03 -.615E+02 -.105E+03   -.213E+01 -.676E+00 -.426E+00
   0.155E+03 0.544E+02 0.987E+02   -.153E+03 -.540E+02 -.967E+02   -.192E+01 -.383E+00 -.205E+01
   0.155E+03 0.595E+02 0.110E+03   -.153E+03 -.591E+02 -.108E+03   -.173E+01 -.457E+00 -.210E+01
   0.159E+03 0.664E+02 0.932E+02   -.157E+03 -.656E+02 -.928E+02   -.222E+01 -.801E+00 -.442E+00
   0.148E+03 0.556E+02 0.128E+03   -.146E+03 -.555E+02 -.125E+03   -.177E+01 -.122E+00 -.241E+01
   0.155E+03 0.679E+02 0.729E+02   -.152E+03 -.670E+02 -.722E+02   -.248E+01 -.890E+00 -.752E+00
   0.153E+03 0.643E+02 0.124E+03   -.151E+03 -.638E+02 -.124E+03   -.225E+01 -.520E+00 -.491E+00
   0.149E+03 0.694E+02 0.735E+02   -.147E+03 -.687E+02 -.712E+02   -.204E+01 -.668E+00 -.231E+01
   -.755E+02 -.634E+02 0.159E+03   0.741E+02 0.618E+02 -.157E+03   0.141E+01 0.164E+01 -.237E+01
   -.712E+02 -.669E+02 0.961E+02   0.696E+02 0.651E+02 -.937E+02   0.156E+01 0.177E+01 -.242E+01
   -.779E+02 -.678E+02 0.156E+03   0.764E+02 0.662E+02 -.153E+03   0.146E+01 0.159E+01 -.223E+01
   -.741E+02 -.848E+02 0.985E+02   0.726E+02 0.830E+02 -.960E+02   0.151E+01 0.183E+01 -.253E+01
   -.965E+02 -.635E+02 0.137E+03   0.951E+02 0.619E+02 -.135E+03   0.148E+01 0.165E+01 -.227E+01
   -.100E+03 -.638E+02 0.125E+03   0.989E+02 0.621E+02 -.122E+03   0.149E+01 0.166E+01 -.240E+01
   -.952E+02 -.700E+02 0.141E+03   0.938E+02 0.683E+02 -.139E+03   0.145E+01 0.171E+01 -.242E+01
   -.970E+02 -.667E+02 0.123E+03   0.955E+02 0.651E+02 -.120E+03   0.149E+01 0.161E+01 -.227E+01
   -.977E+02 0.163E+03 -.109E+03   0.964E+02 -.161E+03 0.108E+03   0.126E+01 -.182E+01 0.133E+01
   -.121E+03 0.125E+03 -.683E+02   0.120E+03 -.123E+03 0.671E+02   0.108E+01 -.227E+01 0.123E+01
   -.935E+02 0.173E+03 -.106E+03   0.922E+02 -.171E+03 0.104E+03   0.124E+01 -.180E+01 0.108E+01
   -.123E+03 0.132E+03 -.698E+02   0.122E+03 -.130E+03 0.685E+02   0.116E+01 -.236E+01 0.135E+01
   -.141E+03 0.127E+03 -.823E+02   0.140E+03 -.125E+03 0.811E+02   0.112E+01 -.228E+01 0.119E+01
   -.135E+03 0.131E+03 -.769E+02   0.133E+03 -.128E+03 0.756E+02   0.116E+01 -.233E+01 0.131E+01
   -.145E+03 0.134E+03 -.849E+02   0.144E+03 -.132E+03 0.836E+02   0.112E+01 -.235E+01 0.129E+01
   -.134E+03 0.129E+03 -.737E+02   0.133E+03 -.126E+03 0.725E+02   0.115E+01 -.231E+01 0.121E+01
   0.169E+03 -.411E+02 -.138E+03   -.167E+03 0.395E+02 0.137E+03   -.200E+01 0.162E+01 0.113E+01
   0.163E+03 -.361E+02 -.129E+03   -.161E+03 0.346E+02 0.128E+03   -.199E+01 0.151E+01 0.121E+01
   0.170E+03 -.441E+02 -.139E+03   -.168E+03 0.425E+02 0.138E+03   -.194E+01 0.158E+01 0.117E+01
   0.167E+03 -.443E+02 -.129E+03   -.165E+03 0.427E+02 0.128E+03   -.203E+01 0.161E+01 0.116E+01
   0.141E+03 -.600E+02 -.162E+03   -.138E+03 0.590E+02 0.161E+03   -.212E+01 0.102E+01 0.101E+01
   0.165E+03 -.394E+02 -.122E+03   -.162E+03 0.378E+02 0.121E+03   -.209E+01 0.160E+01 0.119E+01
   0.139E+03 -.771E+02 -.158E+03   -.137E+03 0.761E+02 0.157E+03   -.214E+01 0.103E+01 0.961E+00
   0.161E+03 -.401E+02 -.125E+03   -.159E+03 0.386E+02 0.124E+03   -.202E+01 0.150E+01 0.121E+01
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   -.294E+03 0.421E+01 0.280E+02   0.305E+03 -.312E+01 -.282E+02   -.109E+02 -.104E+01 0.253E+00
   -.283E+03 0.480E+01 0.355E+02   0.294E+03 -.389E+01 -.356E+02   -.108E+02 -.872E+00 0.104E+00
   -.135E+03 0.158E+03 0.102E+03   0.147E+03 -.157E+03 -.989E+02   -.112E+02 -.136E+01 -.325E+01
   -.128E+03 0.155E+03 0.776E+02   0.139E+03 -.154E+03 -.742E+02   -.109E+02 -.167E+01 -.340E+01
   -.134E+03 0.156E+03 0.995E+02   0.145E+03 -.154E+03 -.960E+02   -.110E+02 -.146E+01 -.342E+01
   -.131E+03 0.146E+03 0.805E+02   0.142E+03 -.145E+03 -.771E+02   -.111E+02 -.152E+01 -.337E+01
   -.149E+03 0.158E+03 0.973E+02   0.160E+03 -.157E+03 -.938E+02   -.111E+02 -.141E+01 -.342E+01
   -.157E+03 0.156E+03 0.867E+02   0.168E+03 -.154E+03 -.835E+02   -.112E+02 -.166E+01 -.327E+01
   -.152E+03 0.154E+03 0.101E+03   0.163E+03 -.153E+03 -.977E+02   -.113E+02 -.139E+01 -.324E+01
   -.154E+03 0.154E+03 0.840E+02   0.165E+03 -.153E+03 -.805E+02   -.110E+02 -.165E+01 -.349E+01
   0.505E+02 0.169E+03 0.666E+01   -.546E+02 -.178E+03 -.530E+01   0.411E+01 0.855E+01 -.133E+01
   -.943E+02 0.674E+02 0.148E+03   0.904E+02 -.768E+02 -.148E+03   0.390E+01 0.947E+01 -.348E+00
   0.513E+02 0.168E+03 0.882E+01   -.557E+02 -.176E+03 -.742E+01   0.434E+01 0.859E+01 -.139E+01
   -.958E+02 0.679E+02 0.147E+03   0.919E+02 -.773E+02 -.147E+03   0.386E+01 0.943E+01 -.262E+00
   -.106E+03 0.670E+02 0.140E+03   0.102E+03 -.764E+02 -.140E+03   0.397E+01 0.944E+01 -.315E+00
   -.102E+03 0.689E+02 0.145E+03   0.978E+02 -.784E+02 -.144E+03   0.390E+01 0.947E+01 -.237E+00
   -.107E+03 0.676E+02 0.140E+03   0.103E+03 -.770E+02 -.140E+03   0.393E+01 0.941E+01 -.162E+00
   -.101E+03 0.659E+02 0.145E+03   0.973E+02 -.754E+02 -.144E+03   0.395E+01 0.946E+01 -.328E+00
   0.128E+03 0.571E+02 -.106E+03   -.125E+03 -.660E+02 0.105E+03   -.302E+01 0.886E+01 0.988E+00
   0.126E+03 0.573E+02 -.116E+03   -.123E+03 -.663E+02 0.115E+03   -.287E+01 0.901E+01 0.106E+01
   0.128E+03 0.576E+02 -.108E+03   -.125E+03 -.666E+02 0.107E+03   -.289E+01 0.899E+01 0.968E+00
   0.129E+03 0.575E+02 -.114E+03   -.126E+03 -.663E+02 0.113E+03   -.299E+01 0.880E+01 0.108E+01
   0.124E+03 0.593E+02 -.947E+02   -.121E+03 -.684E+02 0.936E+02   -.304E+01 0.909E+01 0.105E+01
   0.127E+03 0.648E+02 -.144E+03   -.125E+03 -.737E+02 0.143E+03   -.230E+01 0.892E+01 0.953E+00
   0.124E+03 0.546E+02 -.908E+02   -.121E+03 -.635E+02 0.897E+02   -.329E+01 0.891E+01 0.109E+01
   0.126E+03 0.647E+02 -.148E+03   -.124E+03 -.738E+02 0.147E+03   -.201E+01 0.906E+01 0.106E+01
   -.971E+02 -.117E+03 -.915E+02   0.951E+02 0.128E+03 0.903E+02   0.203E+01 -.113E+02 0.121E+01
   -.943E+02 -.123E+03 -.142E+03   0.931E+02 0.134E+03 0.141E+03   0.118E+01 -.113E+02 0.164E+01
   -.959E+02 -.119E+03 -.914E+02   0.938E+02 0.131E+03 0.902E+02   0.218E+01 -.114E+02 0.120E+01
   -.988E+02 -.128E+03 -.144E+03   0.977E+02 0.139E+03 0.142E+03   0.108E+01 -.112E+02 0.160E+01
   -.106E+03 -.117E+03 -.106E+03   0.104E+03 0.128E+03 0.105E+03   0.204E+01 -.114E+02 0.106E+01
   -.109E+03 -.118E+03 -.116E+03   0.107E+03 0.130E+03 0.115E+03   0.191E+01 -.112E+02 0.107E+01
   -.107E+03 -.120E+03 -.105E+03   0.105E+03 0.131E+03 0.104E+03   0.198E+01 -.112E+02 0.111E+01
   -.107E+03 -.119E+03 -.116E+03   0.105E+03 0.131E+03 0.115E+03   0.197E+01 -.113E+02 0.108E+01
   0.116E+03 -.118E+03 0.115E+03   -.113E+03 0.129E+03 -.114E+03   -.299E+01 -.110E+02 -.119E+01
   0.115E+03 -.118E+03 0.123E+03   -.112E+03 0.129E+03 -.121E+03   -.302E+01 -.111E+02 -.114E+01
   0.119E+03 -.118E+03 0.116E+03   -.116E+03 0.129E+03 -.115E+03   -.305E+01 -.110E+02 -.119E+01
   0.117E+03 -.120E+03 0.121E+03   -.114E+03 0.131E+03 -.120E+03   -.297E+01 -.110E+02 -.111E+01
   -.247E+02 -.218E+03 -.156E+02   0.282E+02 0.228E+03 0.175E+02   -.349E+01 -.100E+02 -.186E+01
   0.116E+03 -.117E+03 0.125E+03   -.113E+03 0.128E+03 -.124E+03   -.297E+01 -.111E+02 -.115E+01
   -.252E+02 -.225E+03 -.160E+02   0.285E+02 0.235E+03 0.180E+02   -.335E+01 -.101E+02 -.200E+01
   0.115E+03 -.120E+03 0.125E+03   -.112E+03 0.131E+03 -.123E+03   -.305E+01 -.110E+02 -.121E+01
   0.360E+02 -.280E+02 -.534E+01   -.361E+02 0.280E+02 0.541E+01   0.103E+00 -.641E-01 -.645E-01
   0.327E+02 -.368E+02 0.716E+00   -.328E+02 0.369E+02 -.592E+00   0.169E+00 -.726E-01 -.121E+00
 -----------------------------------------------------------------------------------------------
   0.665E+02 0.326E+02 0.296E+02   0.504E-11 -.272E-11 0.124E-12   -.664E+02 -.326E+02 -.296E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34507      1.40385      1.35884        -0.002656     -0.001186      0.000275
      1.28288      1.33445     10.37277         0.004130      0.000438     -0.032588
      1.30128     10.37196      1.29543        -0.007182     -0.004024      0.005961
      1.25351     10.30474     10.29849        -0.002265     -0.001624     -0.005718
     10.34324      1.36055      1.29616        -0.004528     -0.007249      0.009310
     10.30001      1.29333     10.32729        -0.032014      0.014121     -0.011031
     10.30480     10.32761      1.22596         0.032902     -0.010764      0.007146
     10.25200     10.26666     10.26119        -0.006785     -0.003712     -0.025441
      7.64114      7.65167      1.27381        -0.014656      0.002447     -0.001924
      7.60113      7.59456     10.31762        -0.013022     -0.038742     -0.008242
      7.60761     16.61907      1.20900         0.000473      0.008252      0.002605
      7.55698     16.53958     10.24635        -0.008876      0.002022     -0.005531
     16.64191      7.61379      1.24120         0.018082     -0.002236      0.010909
     16.58962      7.54299     10.24982         0.011973     -0.000019      0.001751
     16.60143     16.56884      1.17433        -0.002249      0.007972      0.003154
     16.55730     16.50832     10.18372         0.014474      0.010537     -0.001565
      7.66493      1.22541      7.60831        -0.042304      0.018053      0.023474
      7.64904      1.22895     16.60763        -0.008202      0.009593     -0.004581
      7.63582     10.19785      7.54598        -0.035763     -0.009977      0.006863
      7.60839     10.19539     16.54112        -0.021903      0.007054      0.008860
     16.69513      1.25725      7.55573         0.002376      0.003140     -0.003786
     16.63819      1.19086     16.55792        -0.009533      0.000751      0.012465
     16.64960     10.22342      7.49115         0.009031      0.011631      0.000233
     16.60358     10.15557     16.48945         0.006734      0.008318      0.000641
      1.33578      7.60470      7.68809         0.022033     -0.011447      0.005682
      1.28913      7.53395     16.68988         0.010480     -0.006248      0.007694
      1.29503     16.56332      7.62021         0.009345     -0.006970      0.008809
      1.25598     16.49999     16.62344         0.008481     -0.003713      0.018450
     10.36952      7.64009      7.64424         0.015201     -0.008100      0.020928
     10.29283      7.49804     16.64221         0.009087     -0.013430      0.015685
     10.33408     16.59593      7.58330         0.020636      0.037548      0.001440
     10.24843     16.45686     16.57159         0.007259     -0.002376      0.007268
      5.71695      5.79747      5.77528        -0.010081      0.008215      0.031693
      5.72972      5.71454     14.79116         0.009216      0.005919     -0.021221
      5.66634     14.76168      5.71392        -0.011291      0.024849     -0.001283
      5.69587     14.67068     14.72600         0.009455      0.000162     -0.008153
     14.77878      5.74669      5.73323         0.013657      0.002874     -0.011433
     14.72777      5.67008     14.74334         0.010490     -0.001555     -0.011524
     14.74622     14.70045      5.67169         0.011631      0.012909     -0.005635
     14.68442     14.63844     14.67119         0.013238      0.010424     -0.013548
      3.04963      3.11931      5.77596        -0.000615      0.009509      0.020189
      3.00582      3.05611     14.78219         0.003251      0.026015     -0.000235
      3.01059     12.09189      5.70897        -0.008858      0.000833      0.008896
      2.97047     12.02790     14.71630        -0.003507     -0.000114      0.000621
     12.13551      3.06501      5.71907         0.007154     -0.008568      0.021738
     12.01196      3.01948     14.73346        -0.006348      0.005134     -0.003871
     12.09424     12.03390      5.65563         0.015361     -0.008124      0.001390
     11.97060     11.98832     14.66503        -0.002233      0.019794     -0.000210
      3.11360      5.72516      3.02844         0.008999      0.011162     -0.000880
      3.06643      5.66427     12.05096         0.018361     -0.005255     -0.023573
      3.07595     14.69234      2.96910        -0.001371     -0.009853     -0.012409
      3.03152     14.61858     11.97580         0.015416     -0.002623     -0.008951
     12.13726      5.69039      2.98738         0.005924     -0.030141     -0.009494
     12.08150      5.63079     12.00515         0.002423      0.001034      0.000965
     12.09771     14.64756      2.91468         0.011869      0.008744     -0.001152
     12.03724     14.59445     11.94159         0.007417      0.004259      0.009387
      5.80821      3.06163      3.13268         0.013929      0.016460      0.011943
      5.76376      2.97721     12.17161         0.018771     -0.000914     -0.009608
      5.77021     12.02710      3.07623         0.005133      0.006742      0.013424
      5.72711     11.95854     12.09555        -0.000622     -0.009439      0.016925
     14.81625      3.01653      3.09186         0.023163     -0.008217      0.004312
     14.75922      2.95523     12.09565         0.000227      0.014264      0.013951
     14.77618     11.98967      3.02143         0.025774      0.008760     -0.002499
     14.71899     11.91839     12.03647         0.018616     -0.005823      0.023824
      2.07398      4.30583     17.94920         0.003887      0.000386     -0.003270
      2.11563      4.37599      8.94937         0.029027     -0.004176     -0.004916
      2.03533     13.27200     17.88102        -0.000798     -0.004305     -0.013007
      2.08391     13.33952      8.88475         0.002519      0.001526     -0.006233
     11.07365      4.27078     17.89784        -0.010274     -0.022876     -0.006779
     11.16465      4.31535      8.94596        -0.025938      0.018316     -0.007421
     11.03578     13.22870     17.83245        -0.009416      0.014498      0.009230
     11.12240     13.27671      8.87815        -0.018062      0.039420     -0.000840
      8.93471      2.12699      4.31258         0.040630     -0.020211      0.006326
      8.90934      2.08671     13.37260        -0.009478      0.011524     -0.027138
      8.90957     11.08224      4.24396         0.015384     -0.009387      0.018626
      8.85693     11.06872     13.30833        -0.012563     -0.001814     -0.005654
     17.94067      2.11698      4.30766         0.013861     -0.014263      0.017264
     17.87882      2.06249     13.32415        -0.010336     -0.001242     -0.005257
     17.88704     11.09749      4.25102         0.027598     -0.031957     -0.003425
     17.85159     11.02068     13.24901         0.016999     -0.017712     -0.003822
      8.97350      6.67139      4.35009        -0.013249     -0.013107      0.017346
      8.85950     15.51705     13.34764         0.019223      0.006380      0.014391
     17.87857      6.51911     13.36171         0.025269      0.011800      0.006655
     -0.09129     15.62448      4.38823         0.023877      0.011698      0.002710
      4.44527      8.91191      6.65283        -0.016201      0.014401     -0.012703
      4.38854      8.84639     15.64589        -0.007703      0.012659     -0.004025
      4.46603     -0.06174      6.69923        -0.004093      0.041203      0.013220
      4.44067     -0.13527     15.72554         0.009702      0.007487      0.004650
     13.44244      8.87248      6.58708         0.014429     -0.001617      0.000480
     13.39926      8.79797     15.61082         0.013977      0.010360      0.004193
     13.42062     17.82132      6.53963         0.010573      0.011381     -0.009748
     13.42352     -0.16378     15.66054        -0.002918      0.014140      0.010898
      2.04444     17.80172     13.31801         0.005185     -0.004797     -0.010758
      2.13243      8.90399      4.37073        -0.007391      0.003851      0.003625
     11.10255     17.82406      4.25494        -0.031590     -0.003317      0.003689
     11.08776      8.80422     13.33346        -0.010468     -0.002286      0.001784
      6.74323      4.47268     -0.05674         0.009964      0.014782     -0.003889
      6.65287      4.42253      8.99357         0.017470     -0.033834      0.002078
      6.70551     13.43576     -0.12040         0.015327      0.004431      0.027717
      6.61282     13.38610      8.92328         0.000317     -0.018367      0.005932
     15.73424      4.43441     -0.10394         0.003387      0.001059      0.014631
     15.68252      4.36702      8.89157         0.008880      0.000777      0.000199
     15.69209     13.39452     -0.17321         0.008555      0.017658     -0.013584
     15.64438     13.32698      8.82979         0.016375     -0.006448      0.017212
      8.89840      6.55690     13.41527         0.009928     -0.019509     -0.007068
      8.92466     15.62133      4.28844         0.010919      0.019127      0.017203
     17.92551      6.58303      4.34825         0.041336      0.019263      0.015810
     17.84013     15.47931     13.28956         0.008895     -0.006136     -0.006096
      4.38881      8.91068      2.13792        -0.021375      0.004734      0.017222
      4.34766      8.85868     11.13570         0.005448     -0.035780     -0.024992
      4.36055     17.88331      2.05879         0.001854     -0.003403      0.015752
      4.29488     17.79595     11.08409         0.009686      0.001263     -0.034661
     13.39841      8.88454      2.07671        -0.002617     -0.006919      0.004657
     13.33458      8.80842     11.09135         0.001686     -0.000091     -0.024398
     13.34744     17.83274      2.02090        -0.011985     -0.007092      0.003476
     13.31094     17.77948     11.01503        -0.002355     -0.005885     -0.012958
      4.43069      2.18154     -0.03634        -0.006394      0.000048      0.018082
      4.36164      2.09960      8.96719        -0.012391      0.034662      0.052603
      4.39181     11.14847     -0.10190        -0.009809     -0.001459      0.021546
      4.33594     11.08324      8.89719        -0.027986      0.010135      0.035710
     13.42703      2.14355     -0.08513        -0.008513     -0.003446      0.011808
     13.38418      2.07347      8.91613        -0.026166      0.006908      0.001581
     13.38833     11.10721     -0.14826         0.002520      0.000618      0.006973
     13.33889     11.03888      8.84621        -0.016687      0.002640      0.015599
      2.15678     -0.02630      4.44735         0.001436      0.007865      0.012526
      2.06917      8.88308     13.39502         0.003830     -0.006829     -0.005000
     11.11308     -0.12962     13.41120        -0.022963      0.019260      0.009358
     11.12972      8.90749      4.33000        -0.019153     -0.028350      0.000591
      6.67288      8.90272      4.38141         0.020245      0.003839     -0.004078
      6.62551      8.82841     13.39548         0.006456     -0.006213      0.000371
      6.63202     17.86102      4.31440         0.035218      0.031520      0.010137
      6.58901     17.78355     13.32775         0.004215      0.000320     -0.004355
     15.66501      8.85630      4.33280         0.020829      0.013487      0.005992
     15.61522      8.78713     13.33896         0.018374     -0.005555     -0.003563
     15.63113     17.81605      4.26481         0.011817      0.004578      0.005240
     15.57692     17.75240     13.27232         0.008084     -0.005790     -0.001848
     -0.01330      4.43244      2.18944         0.023471     -0.005753      0.003412
     -0.06844      4.36738     11.19451         0.027120      0.000449     -0.004780
     -0.05404     13.39793      2.12114         0.019395      0.013855     -0.003791
     -0.10351     13.32920     11.12686         0.023992      0.008318      0.000917
      8.98310      4.39687      2.13076         0.014298     -0.008107      0.012528
      8.93893      4.32892     11.15817         0.018948     -0.018099     -0.008196
      8.94715     13.35451      2.06616         0.009864      0.020608      0.015795
      8.89566     13.29206     11.08416         0.014213      0.011185     -0.000535
      8.86614      4.33427     15.65665         0.014107     -0.009351     -0.016544
      8.82691     13.29884     15.59117         0.003561      0.004703     -0.008057
     17.89837      4.36247      6.59825         0.017922     -0.011519      0.007479
     17.85080      4.29685     15.60640         0.001324      0.000268     -0.008935
     17.86114     13.32815      6.53743         0.016602      0.001960      0.001159
     17.81295     13.25934     15.53795         0.018953      0.008533     -0.020833
      4.42108      6.63580      8.90769         0.015055     -0.015192     -0.003991
      4.37507      6.56554     17.90601         0.007589     -0.006331     -0.025262
      4.38281     15.59601      8.83882         0.002258     -0.004014     -0.000814
      4.33906     15.52276     17.84220         0.017859     -0.002364     -0.025988
     13.43284      6.59988      8.85763         0.021844     -0.027369      0.015591
     13.37267      6.52461     17.85934         0.027117     -0.012632     -0.021752
     13.39646     15.55239      8.79658         0.022417     -0.008100      0.001175
     13.33228     15.48879     17.78795         0.012948      0.003863     -0.023130
      0.16064      0.17483      0.15151        -0.012886      0.001836     -0.000493
      0.10180      0.10219      9.14206        -0.005761      0.003869     -0.004588
      0.11643      9.13994      0.07650         0.007725     -0.006265     -0.010509
      0.06545      9.07873      9.08393         0.002064     -0.008038      0.003078
      9.15004      0.13111      0.08469        -0.011308     -0.004404     -0.027023
      9.10877      0.06648      9.09924        -0.027545      0.021663      0.006240
      9.11657      9.10405      0.03305        -0.040778     -0.005129     -0.027778
      9.06793      9.04484      9.02017        -0.038497     -0.018610      0.003173
      4.42080      4.42292      4.44198        -0.001726      0.007614      0.024375
      4.39051      4.35107     13.46120         0.011777     -0.006124     -0.027338
      4.39822     13.38515      4.38080        -0.007744      0.005422      0.002947
      4.34033     13.32095     13.38851         0.000766     -0.001353     -0.004594
     13.45100      4.38271      4.39536         0.017938     -0.029644      0.004574
     13.37668      4.31556     13.40344        -0.000660     -0.006146     -0.007634
     13.39454     13.34381      4.32960         0.016080      0.017114      0.002264
     13.34906     13.27762     13.33660         0.006329      0.009984     -0.004136
      3.19227      3.18956      8.03505        -0.012049     -0.005907      0.009171
      3.15946      3.13214     17.04279        -0.011995     -0.012345      0.008669
      3.17094     12.17336      7.96946        -0.006507     -0.005885      0.011151
      3.12067     12.09604     16.96934        -0.017661     -0.015795      0.008448
     12.22227      3.16183      7.98125        -0.046894      0.033257      0.016246
     12.15580      3.09237     16.98631        -0.022851     -0.017015      0.005393
     12.17063     12.11948      7.90375        -0.013481      0.003663      0.030159
     12.11670     12.05530     16.92499        -0.006709     -0.009093      0.019387
      5.60258      5.64578      8.02099        -0.020362     -0.029499     -0.014975
      5.56376      5.58251     17.03533         0.000864      0.002966     -0.004602
      5.56621     14.60995      7.95579        -0.009041     -0.019907     -0.011663
      5.52645     14.54123     16.96715        -0.004791     -0.006952     -0.003428
     14.60712      5.60997      7.97783        -0.008365      0.000243     -0.002124
     14.55636      5.54119     16.98276        -0.013981     -0.018098     -0.007220
     14.56486     14.56161      7.91100         0.004498     -0.006977     -0.004989
     14.51326     14.50218     16.91359        -0.001159     -0.003617     -0.008979
      5.66787      3.25528      0.92697         0.003363      0.018383      0.016836
      5.59244      3.17385      9.94711        -0.006060      0.020594      0.043218
      5.63201     12.21831      0.86468         0.001257      0.006049      0.014179
      5.55482     12.15313      9.89079        -0.032173      0.037772      0.022438
     14.65917      3.21680      0.88161        -0.000962      0.002928      0.011584
     14.60618      3.15218      9.88356         0.011674      0.022605      0.017891
     14.61851     12.18274      0.81976        -0.015746      0.019856     -0.016212
     14.56674     12.10963      9.81694         0.002630      0.004472      0.001753
      3.26656      5.73839      0.78984        -0.018087      0.020919     -0.007181
      3.20675      5.67802      9.78594         0.002484     -0.003751     -0.021591
      3.22890     14.69851      0.72094        -0.012584      0.005176     -0.005601
      3.17652     14.63741      9.72701        -0.016732      0.027888     -0.016537
     12.26054      5.70009      0.73815        -0.000071      0.005241     -0.013597
     12.23159      5.64420      9.75740        -0.012358     -0.014684     -0.020429
     12.22448     14.66174      0.67496        -0.021531      0.025007     -0.005594
     12.19210     14.59580      9.68623         0.000511     -0.001920     -0.003728
      8.03229      3.31296      3.16551         0.020591     -0.008153      0.015938
      8.00026      3.21748     12.17146        -0.006914     -0.022500     -0.022300
      8.00676     12.26028      3.10148         0.007732     -0.009565     -0.002939
      7.95097     12.18968     12.09677        -0.010135     -0.001837     -0.018582
     17.03801      3.24476      3.10804         0.019961     -0.021982     -0.012134
     16.97801      3.18477     12.11473        -0.005990     -0.010384     -0.018191
     16.98851     12.21936      3.04038         0.032855     -0.014339      0.005280
     16.94573     12.14443     12.04568         0.012341     -0.022535     -0.002690
      7.98798      5.58320      5.60942        -0.037631     -0.005438      0.015326
      7.97253      5.49297     14.66138         0.001085      0.004420     -0.000891
      7.94088     14.53619      5.55004        -0.028080      0.010094     -0.023033
      7.93020     14.45001     14.59230         0.001642      0.017559      0.001844
     17.00741      5.51849      5.59978         0.009900      0.012248     -0.002921
     16.95549      5.44937     14.60895         0.006648      0.013602     -0.000428
     16.96951     14.48033      5.53646         0.004128      0.014037      0.002226
     16.92041     14.41587     14.53975         0.007643      0.008008      0.002278
      0.89004      5.58996      3.19736         0.009891     -0.014395      0.006318
      0.82954      5.52337     12.20551         0.022237     -0.013655      0.003330
      0.84477     14.55334      3.13239         0.003319     -0.014242      0.010291
      0.80078     14.48753     12.13339         0.016477     -0.014097      0.004254
      9.89462      5.54334      3.14996        -0.005868     -0.012927      0.032065
      9.84935      5.48241     12.16303        -0.001442     -0.020675     -0.009082
      9.86047     14.49896      3.08876         0.006955     -0.002753      0.028844
      9.79855     14.44653     12.08862         0.010052     -0.013224      0.008741
      0.81825      3.25153      5.72669         0.004921     -0.013227      0.023330
      0.76442      3.18207     14.73846         0.002105     -0.007695      0.019841
      0.77423     12.21622      5.66638        -0.009447     -0.015945      0.015309
      0.73559     12.15012     14.66735        -0.004672     -0.008506      0.014426
      9.87337      3.20507      5.63404        -0.016875      0.043158      0.020764
      9.77345      3.14404     14.68870        -0.010557     -0.013023      0.009150
      9.83207     12.15677      5.57635        -0.006641      0.036593     -0.003105
      9.72810     12.11181     14.62086        -0.009038     -0.006097      0.012718
      3.24325      7.97135      3.23466        -0.006951      0.014121      0.018116
      3.18146      7.86700     12.24885         0.004691     -0.015456     -0.006161
      3.19879     16.89060      3.17526         0.001450     -0.005610      0.011626
      3.14590     16.86432     12.18183         0.024734     -0.001904     -0.026253
     12.23467      7.88385      3.19310         0.000105      0.028168      0.028696
     12.18598      7.87570     12.18701         0.003625      0.000129     -0.012555
     12.20566     16.88818      3.11775        -0.000804      0.021245      0.024953
     12.14289     16.79295     12.12664        -0.011115     -0.017287      0.003889
      5.70357      8.01836      5.56712         0.010137      0.000971      0.021971
      5.65364      7.95105     14.58180         0.008501      0.001074      0.024244
      5.66325     16.98083      5.50166         0.009053      0.025875      0.028239
      5.61308     16.90189     14.51081         0.012663     -0.000501      0.011355
     14.69083      7.97575      5.51657         0.035470      0.000428      0.016464
     14.64059      7.90215     14.52149         0.006447     -0.015215      0.000827
     14.65886     16.92761      5.44764         0.007391      0.012657      0.012069
     14.60604     16.87395     14.45902        -0.004537      0.005810      0.023264
      3.23504      0.86873      5.66883        -0.007192      0.010610      0.018290
      3.18237      0.84258     14.68953         0.004088      0.027163      0.020245
      3.19588      9.88432      5.60907        -0.010033      0.004100      0.002008
      3.14882      9.77416     14.61808        -0.008662      0.006446      0.006732
     12.23315      0.86203      5.63991        -0.028013     -0.022790      0.011127
     12.18429      0.76549     14.63342         0.000136      0.012926      0.015628
     12.19641      9.79902      5.56347        -0.029038     -0.036570     -0.001686
     12.14501      9.77837     14.57263        -0.001536      0.023402      0.007359
      5.73209      0.82080      3.26368         0.001942      0.013203      0.015283
      5.68108      0.72769     12.26952         0.007899     -0.000594     -0.023218
      5.69505      9.78399      3.19223        -0.009522      0.009870      0.011606
      5.64742      9.71699     12.20670        -0.005430     -0.008871     -0.008226
     14.72398      0.77019      3.21299        -0.005743     -0.010916      0.000528
     14.67433      0.71301     12.22078         0.012030      0.023291      0.016204
     14.68167      9.75520      3.15748        -0.038586     -0.024125     -0.019869
     14.63641      9.67104     12.14718        -0.001930      0.004438     -0.007762
      7.67014      7.72839      3.50158         0.009482      0.015485      0.013719
      7.61688      7.63237     12.53773        -0.018819     -0.018523      0.008411
      7.61857     16.66776      3.44305        -0.010175      0.011228      0.012293
      7.57848     16.59181     12.46347        -0.006259     -0.001752      0.007228
     16.64488      7.65592      3.47174        -0.008571      0.008677      0.017493
     16.60094      7.59398     12.47418         0.000750     -0.001495      0.013443
     16.61779     16.62444      3.39975        -0.003273      0.005601      0.006428
     16.56030     16.55411     12.41154        -0.009651     -0.007442      0.018389
      1.16928      1.18007      3.40746         0.006616      0.007794     -0.002299
      1.10242      1.09652     12.37597        -0.017423     -0.008815     -0.051588
      1.11225     10.13495      3.29834        -0.013712     -0.031414     -0.003398
      1.07873     10.08291     12.34747         0.012319      0.007007     -0.003120
     10.14730      1.08403      3.28471        -0.071781     -0.073434     -0.024059
     10.11960      1.07119     12.36666        -0.011745      0.032379     -0.006571
     10.13619     10.08803      3.26521        -0.015401     -0.032874      0.019794
     10.06616     10.03014     12.25471        -0.035779     -0.014655     -0.021535
      1.11993      7.73900      5.38789         0.022027      0.013232      0.007274
      1.06354      7.68435     14.39756        -0.007688      0.021922      0.007498
      1.07890     16.71123      5.32407        -0.007653      0.019442      0.018452
      1.03486     16.63327     14.32839        -0.008659     -0.012352      0.024737
     10.11986      7.72248      5.35531        -0.055461      0.008307     -0.000283
     10.07795      7.63691     14.34810        -0.007056     -0.019686      0.008392
     10.07926     16.66043      5.28831        -0.006999      0.005382     -0.002205
     10.02847     16.60667     14.27947        -0.009673      0.003874      0.008320
      7.71092      1.09549      5.34084         0.012148      0.003763      0.008332
      7.65263      1.04318     14.33173        -0.008728      0.018187     -0.006634
      7.67510     10.07349      5.27150        -0.008487      0.010641     -0.000695
      7.61805     10.01448     14.27024        -0.021517      0.003578      0.003953
     16.69126      1.07312      5.27688        -0.014154      0.009543      0.000617
     16.64332      1.00426     14.28455        -0.011360      0.011013      0.013625
     16.64956     10.04237      5.21656         0.012151     -0.003430     -0.001071
     16.59914      9.97774     14.21389        -0.003054      0.011701     -0.008342
      3.56682      7.60004      7.68489         0.033052     -0.036878     -0.043556
      3.51802      7.53443     16.69230         0.004817     -0.007347     -0.020288
      3.52795     16.55186      7.61146         0.017633     -0.016196     -0.039778
      3.48252     16.49041     16.62685         0.011157     -0.020559     -0.024461
     12.57485      7.56495      7.64115         0.003141     -0.015827     -0.010146
     12.51554      7.49339     16.64600         0.007050     -0.027959     -0.023736
     12.53840     16.51359      7.57742         0.020688     -0.001865     -0.019412
     12.47501     16.45795     16.57395         0.002263     -0.006504     -0.015592
      3.34399      1.16192      1.18298        -0.014426     -0.022358     -0.011271
      3.28820      1.06766     10.18254        -0.018478     -0.014276     -0.043790
      3.31048     10.12531      1.11295        -0.019314     -0.028454     -0.016163
      3.25195     10.06182     10.11556        -0.018143     -0.040990     -0.020944
     12.34907      1.11619      1.12543        -0.030817     -0.037136     -0.021637
     12.29231      1.04916     10.12657        -0.079665     -0.016554     -0.034253
     12.29619     10.09046      1.06601         0.035306     -0.053344     -0.020971
     12.25101     10.01614     10.05403        -0.030272     -0.038099     -0.040659
      5.39446      1.10852      7.79384        -0.019075      0.037232     -0.011758
      5.36213      1.04458     16.80924        -0.005807      0.022789     -0.001388
      5.37395     10.08813      7.73856        -0.034041      0.011854      0.005388
      5.32033     10.02034     16.73094        -0.017150      0.026042     -0.013944
     14.40892      1.07660      7.75628         0.015375     -0.003019     -0.030787
     14.34990      1.01322     16.74494        -0.006942      0.030171     -0.018311
     14.36102     10.05427      7.66893        -0.001348      0.047709     -0.013056
     14.32285      9.97256     16.69709        -0.026834      0.029602      0.011423
      5.36986      7.69927      1.06978        -0.016099     -0.005531     -0.002354
      5.32900      7.64038     10.05615         0.014096     -0.015325     -0.019053
      5.33951     16.66383      0.99275        -0.002324      0.005701      0.001255
      5.28232     16.58810     10.00424         0.000524     -0.005623     -0.019198
     14.37443      7.66138      1.01169        -0.018578      0.019698      0.015491
     14.32031      7.60651     10.01483         0.016005     -0.004525     -0.012870
     14.32766     16.62085      0.95202        -0.007745     -0.004873     -0.003826
     14.28814     16.56390      9.94465         0.037600     -0.013263     -0.030363
      7.72480      3.48174      7.66764        -0.008109      0.000291      0.021654
      7.68499      3.45032     16.64463        -0.014301      0.010061     -0.000676
      7.68061     12.44346      7.60215         0.004686      0.000802      0.005340
      7.64479     12.41652     16.58025        -0.016100      0.004284      0.008011
     16.71791      3.47885      7.58884        -0.003730      0.010591     -0.015200
     16.66919      3.41283     16.59464        -0.013281      0.004177      0.002476
     16.67730     12.44506      7.52440        -0.007530      0.002893     -0.005144
     16.63317     12.37577     16.52603        -0.010473      0.004889      0.003181
      1.13486      3.44380      1.22534         0.002532      0.001872     -0.000269
      1.07240      3.37995     10.21918         0.015169      0.008215     -0.018442
      1.09131     12.41393      1.14980        -0.001271     -0.002161     -0.005919
      1.04251     12.34312     10.15786         0.008977     -0.004549     -0.006837
     10.12650      3.40693      1.16522        -0.019666     -0.012620      0.003774
     10.07921      3.33346     10.18162        -0.001345      0.018596     -0.022276
     10.09262     12.36476      1.10887        -0.017128      0.005326     -0.014024
     10.02652     12.30051     10.09849        -0.002311      0.006292     -0.018321
      7.88121      5.38679      1.14344         0.013076      0.003703      0.001982
      7.85163      5.31703     10.14496        -0.001184     -0.005280      0.005402
      7.84372     14.34585      1.08488         0.011809      0.006426      0.010208
      7.81015     14.27769     10.07040        -0.005525      0.005368     -0.011969
     16.86677      5.34258      1.10088         0.011634     -0.006750      0.000517
     16.81225      5.27384     10.09787         0.005486      0.002312      0.000774
     16.82523     14.30462      1.02866         0.019133      0.006903      0.003334
     16.77565     14.23604     10.03344         0.008399      0.007207      0.006130
      1.06606      5.34295      7.70528         0.031422     -0.016290     -0.010792
      1.02194      5.27185     16.71204         0.017388     -0.001379     -0.013571
      1.03076     14.30416      7.64436         0.014078     -0.006297     -0.013071
      0.98432     14.23879     16.64194         0.017518     -0.002519     -0.018949
     10.09909      5.34629      7.68495        -0.021752     -0.009479      0.024903
     10.02056      5.23728     16.66019         0.015515     -0.008586     -0.020875
     10.04984     14.30528      7.62411        -0.025594      0.023837     -0.015529
      9.98182     14.19575     16.59765         0.004413      0.009550     -0.020263
      8.92552      4.40581      6.64214         0.017373     -0.041417      0.001407
      8.88087     13.36339      6.58155         0.014770     -0.007658      0.003007
 -----------------------------------------------------------------------------------
    total drift:                                0.052565     -0.028769      0.003401


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.23790018 eV

  energy  without entropy=    -2620.14808905  energy(sigma->0) =    -2620.19299461
 
 d Force = 0.1202265E-01[ 0.723E-02, 0.168E-01]  d Energy = 0.1025617E-01 0.177E-02
 d Force = 0.4821299E+01[ 0.476E+01, 0.489E+01]  d Ewald  =-0.9106830E+01 0.139E+02


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


    POTLOK:  cpu time    0.9149: real time    0.9627


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.010256  1 .order   -0.012146   -0.017133   -0.007159
  (g-gl).g = 0.199E-01      g.g   = 0.334E-01  gl.gl    = 0.106E+00
 g(Force)  = 0.329E-01   g(Stress)= 0.530E-03 ortho     = 0.118E-01
 gamma     =   0.18862
 trial     =   0.48073
 opt step  =   0.82575  (harmonic =   0.82575) maximal distance =0.00390951
 next E    = -2620.242359   (d E  =  -0.01472)


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


    WAVPRE:  cpu time    0.3839: real time    0.4419
    FEWALD:  cpu time    0.0240: real time    0.0241
    GENKIN:  cpu time    0.0990: real time    0.1004
    ORTHCH:  cpu time  123.1093: real time  126.8313
    CHARGE:  cpu time   12.8640: real time   12.9145
     LOOP+:  cpu time12343.8934: real time12621.1363


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


    POTLOK:  cpu time    0.8809: real time    0.8881
    SETDIJ:  cpu time    0.0700: real time    0.0713
    TRIAL :  cpu time  420.5511: real time  431.1818
    CORREC:  cpu time   85.3690: real time   90.8939
    CHARGE:  cpu time   12.6791: real time   12.6949
    --------------------------------------------
      LOOP:  cpu time  519.9660: real time  536.1493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2030928E+00  (-0.5582052E-01)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0027605 magnetization      -0.0965053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124069.14607128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.12276940
  PAW double counting   =    310270.55161347  -316664.23305934
  entropy T*S    EENTRO =        -0.08835944
  eigenvalues    EBANDS =    -40391.56815441
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.03473407 eV

  energy without entropy =    -2619.94637463  energy(sigma->0) =    -2619.99055435


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




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


    POTLOK:  cpu time    0.8849: real time    0.8894
    SETDIJ:  cpu time    0.0700: real time    0.0714
    TRIAL :  cpu time  419.4812: real time  431.2282
    CORREC:  cpu time   85.3290: real time   90.7401
    CHARGE:  cpu time   12.6361: real time   12.6491
    --------------------------------------------
      LOOP:  cpu time  518.4042: real time  535.6233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5752869E-01  (-0.7504810E-01)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.1005464 magnetization      -0.0977363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124077.43094303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.58653689
  PAW double counting   =    310284.32343358  -316679.36759048
  entropy T*S    EENTRO =        -0.08902210
  eigenvalues    EBANDS =    -40382.44331949
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.09226276 eV

  energy without entropy =    -2620.00324065  energy(sigma->0) =    -2620.04775170


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




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


    POTLOK:  cpu time    0.8849: real time    0.8908
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  427.2980: real time  431.5649
    CORREC:  cpu time   81.1627: real time   90.9097
    CHARGE:  cpu time   12.6731: real time   12.7064
    --------------------------------------------
      LOOP:  cpu time  522.1286: real time  536.2449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7280838E-01  (-0.2290908E-01)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.1078329 magnetization      -0.0982730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124090.76765654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.29081796
  PAW double counting   =    310304.62913435  -316701.69143771
  entropy T*S    EENTRO =        -0.09011068
  eigenvalues    EBANDS =    -40367.86488632
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.16507114 eV

  energy without entropy =    -2620.07496046  energy(sigma->0) =    -2620.12001580


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




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


    POTLOK:  cpu time    0.8819: real time    0.8881
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  425.4063: real time  431.3715
    CORREC:  cpu time   81.3226: real time   91.1004
    CHARGE:  cpu time   12.7021: real time   12.7653
    --------------------------------------------
      LOOP:  cpu time  520.3929: real time  536.2385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2213936E-01  (-0.2534186E-01)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0765953 magnetization      -0.0989124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124091.65140689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.36534772
  PAW double counting   =    310303.74890152  -316700.87430205
  entropy T*S    EENTRO =        -0.08953016
  eigenvalues    EBANDS =    -40367.01361933
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18721050 eV

  energy without entropy =    -2620.09768034  energy(sigma->0) =    -2620.14244542


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




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


    POTLOK:  cpu time    0.8829: real time    0.8893
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  426.1132: real time  431.4762
    CORREC:  cpu time   85.7950: real time   90.8258
    CHARGE:  cpu time   12.6211: real time   12.6400
    --------------------------------------------
      LOOP:  cpu time  525.4971: real time  535.9628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2586157E-01  (-0.9427842E-02)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0563331 magnetization      -0.0992372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124086.13921904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.18819006
  PAW double counting   =    310289.77935706  -316686.03787762
  entropy T*S    EENTRO =        -0.08969249
  eigenvalues    EBANDS =    -40373.24197159
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.21307207 eV

  energy without entropy =    -2620.12337958  energy(sigma->0) =    -2620.16822583


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8889
    SETDIJ:  cpu time    0.0700: real time    0.0711
    TRIAL :  cpu time  422.9217: real time  431.4671
    CORREC:  cpu time   89.7084: real time   90.8830
    CHARGE:  cpu time   12.6931: real time   12.7057
    --------------------------------------------
      LOOP:  cpu time  526.2950: real time  536.0636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8805913E-02  (-0.7060181E-02)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0372558 magnetization      -0.0989478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124083.01137018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.05233120
  PAW double counting   =    310282.26979065  -316678.06756978
  entropy T*S    EENTRO =        -0.09001350
  eigenvalues    EBANDS =    -40376.70334661
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22187798 eV

  energy without entropy =    -2620.13186448  energy(sigma->0) =    -2620.17687123


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.8959: real time    0.9025
    SETDIJ:  cpu time    0.0700: real time    0.0713
    TRIAL :  cpu time  421.1100: real time  431.7274
    CORREC:  cpu time   89.8463: real time   91.0357
    CHARGE:  cpu time   12.7361: real time   12.7515
    --------------------------------------------
      LOOP:  cpu time  524.6722: real time  536.5340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6984603E-02  (-0.4446816E-02)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0268359 magnetization      -0.0981325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124080.26522138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.90356715
  PAW double counting   =    310276.21844274  -316671.67773492
  entropy T*S    EENTRO =        -0.08953421
  eigenvalues    EBANDS =    -40379.64588189
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22886259 eV

  energy without entropy =    -2620.13932837  energy(sigma->0) =    -2620.18409548


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.8969: real time    0.9032
    SETDIJ:  cpu time    0.0760: real time    0.0768
    TRIAL :  cpu time  424.9394: real time  431.2928
    CORREC:  cpu time   81.2926: real time   91.0831
    CHARGE:  cpu time   12.6251: real time   12.6750
    --------------------------------------------
      LOOP:  cpu time  519.8450: real time  536.0749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4519222E-02  (-0.3299939E-02)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0227883 magnetization      -0.0972397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124079.21964572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.79725077
  PAW double counting   =    310274.32458010  -316669.72539654
  entropy T*S    EENTRO =        -0.08965472
  eigenvalues    EBANDS =    -40380.64861544
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23338181 eV

  energy without entropy =    -2620.14372708  energy(sigma->0) =    -2620.18855445


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




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


    POTLOK:  cpu time    0.8829: real time    0.8882
    SETDIJ:  cpu time    0.0700: real time    0.0715
    TRIAL :  cpu time  420.2141: real time  431.2785
    CORREC:  cpu time   81.1967: real time   90.9229
    CHARGE:  cpu time   12.6311: real time   12.6809
    --------------------------------------------
      LOOP:  cpu time  515.0017: real time  535.8810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3293045E-02  (-0.1318148E-02)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0241260 magnetization      -0.0967806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124079.06962357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.74101760
  PAW double counting   =    310274.83495075  -316670.29950115
  entropy T*S    EENTRO =        -0.08979554
  eigenvalues    EBANDS =    -40380.68184298
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23667485 eV

  energy without entropy =    -2620.14687931  energy(sigma->0) =    -2620.19177708


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8879
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  420.4601: real time  432.1420
    CORREC:  cpu time   89.6704: real time   90.8369
    CHARGE:  cpu time   12.6981: real time   12.7463
    --------------------------------------------
      LOOP:  cpu time  523.7844: real time  536.7315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1253829E-02  (-0.6883521E-03)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0268371 magnetization      -0.0966160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124079.45689575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.74865471
  PAW double counting   =    310276.00441234  -316671.52916898
  entropy T*S    EENTRO =        -0.08992553
  eigenvalues    EBANDS =    -40380.24311467
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23792868 eV

  energy without entropy =    -2620.14800316  energy(sigma->0) =    -2620.19296592


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time    0.8839: real time    0.8897
    SETDIJ:  cpu time    0.0710: real time    0.0712
    TRIAL :  cpu time  422.6208: real time  431.7115
    CORREC:  cpu time   85.4620: real time   90.8502
    CHARGE:  cpu time   12.7111: real time   12.7242
    --------------------------------------------
      LOOP:  cpu time  521.7627: real time  536.2914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6826063E-03  (-0.9028055E-03)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0325381 magnetization      -0.0963459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124080.03611535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.77866930
  PAW double counting   =    310277.08100561  -316672.64007498
  entropy T*S    EENTRO =        -0.08989309
  eigenvalues    EBANDS =    -40379.66014956
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23861129 eV

  energy without entropy =    -2620.14871820  energy(sigma->0) =    -2620.19366474


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time    0.8839: real time    0.8894
    SETDIJ:  cpu time    0.0700: real time    0.0713
    TRIAL :  cpu time  423.7706: real time  431.7427
    CORREC:  cpu time   81.2586: real time   91.0566
    CHARGE:  cpu time   12.6101: real time   12.6646
    --------------------------------------------
      LOOP:  cpu time  518.6062: real time  536.4704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9142102E-03  (-0.4807153E-03)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0352568 magnetization      -0.0963306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124081.09456216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.84840985
  PAW double counting   =    310278.80935436  -316674.40034776
  entropy T*S    EENTRO =        -0.08980906
  eigenvalues    EBANDS =    -40378.64046592
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23952550 eV

  energy without entropy =    -2620.14971644  energy(sigma->0) =    -2620.19462097


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8892
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  420.2061: real time  431.3546
    CORREC:  cpu time   85.4500: real time   90.8816
    CHARGE:  cpu time   12.6461: real time   12.6587
    --------------------------------------------
      LOOP:  cpu time  519.2601: real time  535.9006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4745485E-03  (-0.3178129E-03)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0361614 magnetization      -0.0963614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124081.62522209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88475169
  PAW double counting   =    310279.50635509  -316675.09985155
  entropy T*S    EENTRO =        -0.08982625
  eigenvalues    EBANDS =    -40378.14420335
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24000005 eV

  energy without entropy =    -2620.15017379  energy(sigma->0) =    -2620.19508692


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8862
    SETDIJ:  cpu time    0.0700: real time    0.0714
    TRIAL :  cpu time  421.7629: real time  431.3163
    CORREC:  cpu time   85.4500: real time   90.8521
    CHARGE:  cpu time   12.6081: real time   12.6663
    --------------------------------------------
      LOOP:  cpu time  520.7838: real time  535.8372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3196069E-03  (-0.2550647E-03)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0355057 magnetization      -0.0964818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124081.73012028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89883103
  PAW double counting   =    310279.68235110  -316675.26498899
  entropy T*S    EENTRO =        -0.08978711
  eigenvalues    EBANDS =    -40378.06454547
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24031965 eV

  energy without entropy =    -2620.15053254  energy(sigma->0) =    -2620.19542610


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8875
    SETDIJ:  cpu time    0.0700: real time    0.0714
    TRIAL :  cpu time  425.0544: real time  431.5592
    CORREC:  cpu time   89.8633: real time   91.0436
    CHARGE:  cpu time   12.7181: real time   12.7795
    --------------------------------------------
      LOOP:  cpu time  528.5916: real time  536.3787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2591019E-03  (-0.2213138E-03)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0341003 magnetization      -0.0966004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124081.63162512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89399573
  PAW double counting   =    310279.51884818  -316675.08543061
  entropy T*S    EENTRO =        -0.08982533
  eigenvalues    EBANDS =    -40378.17455905
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24057876 eV

  energy without entropy =    -2620.15075342  energy(sigma->0) =    -2620.19566609


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time    0.8769: real time    0.8826
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  421.8379: real time  431.3786
    CORREC:  cpu time   89.5974: real time   90.7875
    CHARGE:  cpu time   12.7541: real time   12.7791
    --------------------------------------------
      LOOP:  cpu time  525.1472: real time  535.9494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2221002E-03  (-0.1079733E-03)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0329657 magnetization      -0.0966986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124081.35315384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.87971280
  PAW double counting   =    310279.28108438  -316674.83307447
  entropy T*S    EENTRO =        -0.08986580
  eigenvalues    EBANDS =    -40378.45352361
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24080086 eV

  energy without entropy =    -2620.15093505  energy(sigma->0) =    -2620.19586796


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time    0.8789: real time    0.8867
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  423.9436: real time  431.2242
    CORREC:  cpu time   81.2846: real time   91.0956
    CHARGE:  cpu time   12.6421: real time   12.7024
    --------------------------------------------
      LOOP:  cpu time  518.8391: real time  536.0254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055931E-03  (-0.8641912E-04)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0318117 magnetization      -0.0967547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124081.19146447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.86809272
  PAW double counting   =    310279.14612785  -316674.69235771
  entropy T*S    EENTRO =        -0.08984908
  eigenvalues    EBANDS =    -40378.60941825
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24090645 eV

  energy without entropy =    -2620.15105737  energy(sigma->0) =    -2620.19598191


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8900
    SETDIJ:  cpu time    0.0780: real time    0.0785
    TRIAL :  cpu time  420.0251: real time  431.0675
    CORREC:  cpu time   81.0847: real time   90.8622
    EDDIAG:  cpu time   62.9694: real time   65.4463
    CHARGE:  cpu time   12.9610: real time   12.9769
    --------------------------------------------
      LOOP:  cpu time  578.0041: real time  601.3680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8569466E-04  (-0.7288287E-04)
 number of electron    2881.9999744 magnetization      -0.0000014
 augmentation part      858.0306516 magnetization      -0.0968263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9107.88053002
  Ewald energy   TEWEN  =   -170063.24280237
  -Hartree energ DENC   =   -124081.03547640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.85658330
  PAW double counting   =    310279.05322475  -316674.59586127
  entropy T*S    EENTRO =        -0.08985218
  eigenvalues    EBANDS =    -40378.75759266
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24099214 eV

  energy without entropy =    -2620.15113996  energy(sigma->0) =    -2620.19606605


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


  average scaling for gradient   0.5512


 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 -43.7230       2 -43.5664       3 -43.5703       4 -43.7211       5 -43.5603
       6 -43.8068       7 -43.7231       8 -43.6287       9 -45.9031      10 -45.9769
      11 -45.9151      12 -45.9544      13 -45.8615      14 -45.8584      15 -45.8561
      16 -45.8511      17 -46.1763      18 -45.9294      19 -46.1430      20 -45.9615
      21 -45.9305      22 -45.9405      23 -45.9619      24 -45.8996      25 -45.9998
      26 -45.9218      27 -45.9506      28 -45.9586      29 -46.1223      30 -45.9680
      31 -46.1562      32 -45.9254      33 -45.8476      34 -45.5932      35 -45.7922
      36 -45.6132      37 -45.5996      38 -45.5877      39 -45.6341      40 -45.5661
      41 -45.8461      42 -45.6205      43 -45.6503      44 -45.7896      45 -45.7922
      46 -45.8069      47 -45.9785      48 -45.6172      49 -45.7258      50 -45.5217
      51 -45.5191      52 -45.7115      53 -45.5539      54 -45.7243      55 -45.7800
      56 -45.5100      57 -45.5858      58 -45.5725      59 -45.5964      60 -45.5261
      61 -45.5370      62 -45.5297      63 -45.5177      64 -45.5275      65 -82.2451
      66 -82.2458      67 -82.2473      68 -82.2368      69 -82.2536      70 -82.2030
      71 -82.2534      72 -82.2133      73 -82.0328      74 -82.2719      75 -82.2349
      76 -82.2613      77 -82.2589      78 -82.2551      79 -82.2515      80 -82.2338
      81 -82.2190      82 -82.1988      83 -82.1644      84 -82.1882      85 -82.2349
      86 -82.1516      87 -82.1989      88 -82.1966      89 -82.2000      90 -82.1854
      91 -82.2029      92 -82.1497      93 -82.1339      94 -82.1337      95 -82.0619
      96 -82.1303      97 -82.2781      98 -82.1614      99 -82.3004     100 -82.1358
     101 -82.2720     102 -82.2638     103 -82.2460     104 -82.2845     105 -82.2295
     106 -82.3285     107 -82.2248     108 -82.2027     109 -82.2174     110 -82.1605
     111 -82.1921     112 -82.1985     113 -82.1594     114 -82.1968     115 -82.1932
     116 -82.1831     117 -82.1266     118 -82.1401     119 -82.1733     120 -82.0881
     121 -82.1659     122 -82.1489     123 -82.1137     124 -82.2030     125 -82.1189
     126 -82.0886     127 -82.1140     128 -82.1585     129 -76.3455     130 -76.2625
     131 -76.3302     132 -76.2661     133 -76.2786     134 -76.2358     135 -76.2611
     136 -76.2377     137 -76.3496     138 -76.3080     139 -76.3166     140 -76.3333
     141 -76.3805     142 -76.4106     143 -76.4323     144 -76.3755     145 -76.2955
     146 -76.2872     147 -76.2934     148 -76.2679     149 -76.2894     150 -76.2735
     151 -76.3227     152 -76.2824     153 -76.3227     154 -76.2742     155 -76.3038
     156 -76.2771     157 -76.2965     158 -76.2741     159 -71.2783     160 -71.2478
     161 -71.2504     162 -71.2905     163 -71.2738     164 -71.4320     165 -71.3271
     166 -71.4186     167 -71.3201     168 -71.1445     169 -71.2468     170 -71.2338
     171 -71.2418     172 -71.2372     173 -71.3407     174 -71.1559     175 -72.8981
     176 -72.9179     177 -72.8975     178 -72.9335     179 -72.9898     180 -72.9337
     181 -73.0192     182 -72.9216     183 -72.3131     184 -72.2456     185 -72.3171
     186 -72.2583     187 -72.2543     188 -72.2419     189 -72.2641     190 -72.2193
     191 -72.2907     192 -72.2996     193 -72.3035     194 -72.3037     195 -72.2871
     196 -72.2845     197 -72.2784     198 -72.3033     199 -72.2672     200 -72.2286
     201 -72.2428     202 -72.2512     203 -72.2592     204 -72.3095     205 -72.2761
     206 -72.3019     207 -72.2364     208 -72.2272     209 -72.3315     210 -72.2078
     211 -72.2196     212 -72.1803     213 -72.1950     214 -72.1914     215 -72.9717
     216 -72.2115     217 -73.0205     218 -72.2038     219 -72.2145     220 -72.1736
     221 -72.2038     222 -72.1934     223 -72.2040     224 -72.1224     225 -72.1507
     226 -72.1796     227 -72.2810     228 -72.2141     229 -72.3609     230 -72.1693
     231 -72.2577     232 -72.2381     233 -72.2471     234 -72.2327     235 -72.9306
     236 -72.2594     237 -73.0108     238 -72.2510     239 -72.9121     240 -72.1905
     241 -72.2292     242 -72.8995     243 -72.2460     244 -72.9096     245 -72.9086
     246 -72.2233     247 -72.3223     248 -72.1919     249 -72.2910     250 -72.2313
     251 -72.2492     252 -72.2122     253 -72.2579     254 -72.1826     255 -72.8463
     256 -72.2758     257 -72.3093     258 -72.7973     259 -72.3416     260 -72.8147
     261 -72.9039     262 -72.2776     263 -72.2583     264 -72.2222     265 -72.2574
     266 -72.2233     267 -72.2229     268 -72.2240     269 -72.2382     270 -72.2151
     271 -72.3032     272 -72.2304     273 -72.3373     274 -72.2139     275 -72.2201
     276 -72.1665     277 -72.1852     278 -72.1847     279 -72.8382     280 -72.2670
     281 -72.2782     282 -72.8094     283 -72.2888     284 -72.8410     285 -72.9418
     286 -72.2946     287 -72.8782     288 -72.7713     289 -72.7942     290 -72.8649
     291 -72.8850     292 -72.8853     293 -72.9541     294 -72.8065     295 -72.2570
     296 -72.2282     297 -72.3208     298 -72.2453     299 -72.2128     300 -72.2258
     301 -72.2427     302 -72.1933     303 -72.2949     304 -72.2066     305 -72.2657
     306 -72.2443     307 -72.2906     308 -72.2474     309 -72.3125     310 -72.2103
     311 -72.2837     312 -72.2629     313 -72.2808     314 -72.2673     315 -72.2702
     316 -72.3048     317 -72.2810     318 -72.3056     319 -72.9216     320 -72.8998
     321 -72.9436     322 -72.8864     323 -72.9346     324 -72.8811     325 -72.9477
     326 -72.8943     327 -72.2259     328 -72.2046     329 -72.2060     330 -72.2349
     331 -72.1880     332 -72.2159     333 -72.2067     334 -72.2030     335 -72.9751
     336 -72.2503     337 -73.0109     338 -72.2810     339 -72.2449     340 -72.2488
     341 -72.2788     342 -72.2272     343 -72.3056     344 -72.2536     345 -72.2764
     346 -72.2931     347 -72.2915     348 -72.4130     349 -72.3460     350 -72.4024
     351 -72.2231     352 -72.2896     353 -72.2430     354 -72.2934     355 -72.2050
     356 -72.1927     357 -72.1817     358 -72.2020     359 -72.2286     360 -72.2254
     361 -72.2298     362 -72.2198     363 -72.9728     364 -72.2332     365 -73.0062
     366 -72.2334     367 -78.8915     368 -78.9342
 
 
 
 E-fermi :   3.2397     XC(G=0):  -8.9955     alpha+bet : -9.3597


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8884      1.00000
      2     -54.8693      1.00000
      3     -54.0057      1.00000
      4     -53.9993      1.00000
      5     -53.9986      1.00000
      6     -53.9718      1.00000
      7     -53.9596      1.00000
      8     -53.9329      1.00000
      9     -53.9306      1.00000
     10     -53.9275      1.00000
     11     -53.9167      1.00000
     12     -53.9163      1.00000
     13     -53.9084      1.00000
     14     -53.9068      1.00000
     15     -53.9061      1.00000
     16     -53.9043      1.00000
     17     -53.9042      1.00000
     18     -53.9020      1.00000
     19     -53.9010      1.00000
     20     -53.9001      1.00000
     21     -53.8989      1.00000
     22     -53.8984      1.00000
     23     -53.8956      1.00000
     24     -53.8954      1.00000
     25     -53.8934      1.00000
     26     -53.8927      1.00000
     27     -53.8918      1.00000
     28     -53.8908      1.00000
     29     -53.8880      1.00000
     30     -53.8871      1.00000
     31     -53.8842      1.00000
     32     -53.8819      1.00000
     33     -53.8795      1.00000
     34     -53.8780      1.00000
     35     -53.8746      1.00000
     36     -53.8719      1.00000
     37     -53.8650      1.00000
     38     -53.8642      1.00000
     39     -53.8637      1.00000
     40     -53.8626      1.00000
     41     -53.8581      1.00000
     42     -53.8558      1.00000
     43     -53.8535      1.00000
     44     -53.8507      1.00000
     45     -53.8503      1.00000
     46     -53.8495      1.00000
     47     -53.8492      1.00000
     48     -53.8467      1.00000
     49     -53.8415      1.00000
     50     -53.8411      1.00000
     51     -53.8399      1.00000
     52     -53.8371      1.00000
     53     -53.8369      1.00000
     54     -53.8357      1.00000
     55     -53.8348      1.00000
     56     -53.8343      1.00000
     57     -53.8316      1.00000
     58     -53.8260      1.00000
     59     -53.8139      1.00000
     60     -53.8070      1.00000
     61     -53.8065      1.00000
     62     -53.8014      1.00000
     63     -53.8006      1.00000
     64     -53.7960      1.00000
     65     -53.7958      1.00000
     66     -53.7946      1.00000
     67     -53.7869      1.00000
     68     -53.7864      1.00000
     69     -53.7861      1.00000
     70     -53.7850      1.00000
     71     -53.7751      1.00000
     72     -53.7616      1.00000
     73     -53.7561      1.00000
     74     -53.7550      1.00000
     75     -53.7546      1.00000
     76     -53.7513      1.00000
     77     -53.7467      1.00000
     78     -53.7435      1.00000
     79     -53.7410      1.00000
     80     -53.7299      1.00000
     81     -53.7239      1.00000
     82     -53.7236      1.00000
     83     -53.7217      1.00000
     84     -53.7203      1.00000
     85     -53.7102      1.00000
     86     -53.7088      1.00000
     87     -53.7080      1.00000
     88     -53.7043      1.00000
     89     -53.7029      1.00000
     90     -53.6946      1.00000
     91     -53.6901      1.00000
     92     -53.6862      1.00000
     93     -53.6841      1.00000
     94     -53.6791      1.00000
     95     -53.6786      1.00000
     96     -53.6151      1.00000
     97     -53.5124      1.00000
     98     -53.4798      1.00000
     99     -49.6817      1.00000
    100     -49.6268      1.00000
    101     -49.5976      1.00000
    102     -49.5942      1.00000
    103     -49.5846      1.00000
    104     -49.5668      1.00000
    105     -49.5606      1.00000
    106     -49.5572      1.00000
    107     -49.5527      1.00000
    108     -49.5465      1.00000
    109     -49.5454      1.00000
    110     -49.5367      1.00000
    111     -49.5346      1.00000
    112     -49.5329      1.00000
    113     -49.5328      1.00000
    114     -49.5310      1.00000
    115     -49.5243      1.00000
    116     -49.5225      1.00000
    117     -49.5223      1.00000
    118     -49.5218      1.00000
    119     -49.5217      1.00000
    120     -49.5201      1.00000
    121     -49.5191      1.00000
    122     -49.5189      1.00000
    123     -49.5179      1.00000
    124     -49.5176      1.00000
    125     -49.5155      1.00000
    126     -49.5140      1.00000
    127     -49.5136      1.00000
    128     -49.5127      1.00000
    129     -49.5120      1.00000
    130     -49.5071      1.00000
    131     -49.5060      1.00000
    132     -49.5006      1.00000
    133     -49.4998      1.00000
    134     -49.4997      1.00000
    135     -49.4965      1.00000
    136     -49.4958      1.00000
    137     -49.4954      1.00000
    138     -49.4943      1.00000
    139     -49.4922      1.00000
    140     -49.4922      1.00000
    141     -49.4908      1.00000
    142     -49.4881      1.00000
    143     -49.4868      1.00000
    144     -49.4846      1.00000
    145     -49.4843      1.00000
    146     -49.4831      1.00000
    147     -49.4818      1.00000
    148     -49.4810      1.00000
    149     -49.4763      1.00000
    150     -49.4761      1.00000
    151     -49.4740      1.00000
    152     -49.4738      1.00000
    153     -49.4731      1.00000
    154     -49.4724      1.00000
    155     -49.4707      1.00000
    156     -49.4693      1.00000
    157     -49.4676      1.00000
    158     -49.4666      1.00000
    159     -49.4640      1.00000
    160     -49.4628      1.00000
    161     -49.4606      1.00000
    162     -49.4603      1.00000
    163     -49.4585      1.00000
    164     -49.4548      1.00000
    165     -49.4543      1.00000
    166     -49.4535      1.00000
    167     -49.4523      1.00000
    168     -49.4463      1.00000
    169     -49.4460      1.00000
    170     -49.4454      1.00000
    171     -49.4444      1.00000
    172     -49.4391      1.00000
    173     -49.4377      1.00000
    174     -49.4377      1.00000
    175     -49.4362      1.00000
    176     -49.4334      1.00000
    177     -49.4322      1.00000
    178     -49.4309      1.00000
    179     -49.4266      1.00000
    180     -49.4233      1.00000
    181     -49.4193      1.00000
    182     -49.4186      1.00000
    183     -49.4142      1.00000
    184     -49.4135      1.00000
    185     -49.4045      1.00000
    186     -49.3997      1.00000
    187     -49.3902      1.00000
    188     -49.3872      1.00000
    189     -49.3825      1.00000
    190     -49.3809      1.00000
    191     -49.3730      1.00000
    192     -49.3651      1.00000
    193     -49.3507      1.00000
    194     -49.3487      1.00000
    195     -38.7488      1.00000
    196     -38.7289      1.00000
    197     -38.6736      1.00000
    198     -38.6696      1.00000
    199     -38.6679      1.00000
    200     -38.6652      1.00000
    201     -38.6467      1.00000
    202     -38.6463      1.00000
    203     -38.6443      1.00000
    204     -38.5852      1.00000
    205     -38.5844      1.00000
    206     -38.5839      1.00000
    207     -38.5649      1.00000
    208     -38.5574      1.00000
    209     -38.5087      1.00000
    210     -38.5048      1.00000
    211     -38.5009      1.00000
    212     -38.5007      1.00000
    213     -38.4978      1.00000
    214     -38.4957      1.00000
    215     -38.4905      1.00000
    216     -38.4382      1.00000
    217     -38.4356      1.00000
    218     -38.4293      1.00000
    219     -37.3277      1.00000
    220     -37.3106      1.00000
    221     -37.2988      1.00000
    222     -37.2795      1.00000
    223     -37.1560      1.00000
    224     -37.1521      1.00000
    225     -37.1234      1.00000
    226     -37.1191      1.00000
    227     -37.1131      1.00000
    228     -37.1126      1.00000
    229     -37.1126      1.00000
    230     -37.1051      1.00000
    231     -37.1038      1.00000
    232     -37.0910      1.00000
    233     -37.0838      1.00000
    234     -37.0816      1.00000
    235     -37.0792      1.00000
    236     -37.0771      1.00000
    237     -37.0587      1.00000
    238     -37.0530      1.00000
    239     -37.0521      1.00000
    240     -37.0202      1.00000
    241     -37.0148      1.00000
    242     -37.0079      1.00000
    243     -37.0057      1.00000
    244     -37.0057      1.00000
    245     -36.9955      1.00000
    246     -36.9799      1.00000
    247     -36.9779      1.00000
    248     -36.9633      1.00000
    249     -36.9607      1.00000
    250     -36.9514      1.00000
    251     -36.8984      1.00000
    252     -36.8958      1.00000
    253     -36.8816      1.00000
    254     -36.8343      1.00000
    255     -36.8079      1.00000
    256     -36.8036      1.00000
    257     -36.8014      1.00000
    258     -36.7851      1.00000
    259     -36.7686      1.00000
    260     -36.7669      1.00000
    261     -36.7607      1.00000
    262     -36.7588      1.00000
    263     -36.7581      1.00000
    264     -36.7397      1.00000
    265     -36.7335      1.00000
    266     -36.7303      1.00000
    267     -36.7095      1.00000
    268     -36.7026      1.00000
    269     -36.7002      1.00000
    270     -36.6983      1.00000
    271     -36.6964      1.00000
    272     -36.6951      1.00000
    273     -36.6939      1.00000
    274     -36.6862      1.00000
    275     -31.2805      1.00000
    276     -31.2784      1.00000
    277     -31.2706      1.00000
    278     -31.2510      1.00000
    279     -31.2502      1.00000
    280     -31.2292      1.00000
    281     -18.6000      1.00000
    282     -18.5831      1.00000
    283     -18.5789      1.00000
    284     -18.5583      1.00000
    285     -18.5561      1.00000
    286     -18.5362      1.00000
    287     -18.5308      1.00000
    288     -18.5083      1.00000
    289     -18.4940      1.00000
    290     -18.4763      1.00000
    291     -18.4568      1.00000
    292     -18.4539      1.00000
    293     -18.4231      1.00000
    294     -18.4191      1.00000
    295     -18.4060      1.00000
    296     -18.3888      1.00000
    297     -18.3819      1.00000
    298     -18.3788      1.00000
    299     -18.3736      1.00000
    300     -18.3720      1.00000
    301     -18.3714      1.00000
    302     -18.3711      1.00000
    303     -18.3671      1.00000
    304     -18.3653      1.00000
    305     -18.3606      1.00000
    306     -18.3548      1.00000
    307     -18.3514      1.00000
    308     -18.3507      1.00000
    309     -18.3488      1.00000
    310     -18.3475      1.00000
    311     -18.3470      1.00000
    312     -18.3454      1.00000
    313     -18.3451      1.00000
    314     -18.3405      1.00000
    315     -18.3395      1.00000
    316     -18.3351      1.00000
    317     -18.3316      1.00000
    318     -18.3258      1.00000
    319     -18.3220      1.00000
    320     -18.3195      1.00000
    321     -18.3188      1.00000
    322     -18.3168      1.00000
    323     -18.3159      1.00000
    324     -18.3152      1.00000
    325     -18.3142      1.00000
    326     -18.3114      1.00000
    327     -18.3112      1.00000
    328     -18.3082      1.00000
    329     -18.3005      1.00000
    330     -18.2996      1.00000
    331     -18.2993      1.00000
    332     -18.2940      1.00000
    333     -18.2924      1.00000
    334     -18.2869      1.00000
    335     -18.2846      1.00000
    336     -18.2827      1.00000
    337     -18.2766      1.00000
    338     -18.2754      1.00000
    339     -18.2730      1.00000
    340     -18.2726      1.00000
    341     -18.2714      1.00000
    342     -18.2693      1.00000
    343     -18.2685      1.00000
    344     -18.2671      1.00000
    345     -18.2652      1.00000
    346     -18.2633      1.00000
    347     -18.2628      1.00000
    348     -18.2592      1.00000
    349     -18.2583      1.00000
    350     -18.2569      1.00000
    351     -18.2493      1.00000
    352     -18.2469      1.00000
    353     -18.2397      1.00000
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   1500       3.6717      0.00000
   1501       3.7220      0.00000
   1502       3.7499      0.00000
   1503       3.7602      0.00000
   1504       3.7684      0.00000
   1505       3.8420      0.00000
   1506       3.8980      0.00000
   1507       3.9098      0.00000
   1508       3.9272      0.00000
   1509       3.9396      0.00000
   1510       3.9443      0.00000
   1511       3.9480      0.00000
   1512       3.9663      0.00000
   1513       3.9767      0.00000
   1514       3.9804      0.00000
   1515       3.9812      0.00000
   1516       3.9911      0.00000
   1517       3.9929      0.00000
   1518       3.9964      0.00000
   1519       4.0001      0.00000
   1520       4.0086      0.00000
   1521       4.0189      0.00000
   1522       4.0259      0.00000
   1523       4.0348      0.00000
   1524       4.0499      0.00000
   1525       4.0508      0.00000
   1526       4.0638      0.00000
   1527       4.0786      0.00000
   1528       4.1208      0.00000
   1529       4.1237      0.00000
   1530       4.1316      0.00000
   1531       4.1473      0.00000
   1532       4.1514      0.00000
   1533       4.1675      0.00000
   1534       4.1754      0.00000
   1535       4.1871      0.00000
   1536       4.1909      0.00000
   1537       4.2038      0.00000
   1538       4.2042      0.00000
   1539       4.2098      0.00000
   1540       4.2161      0.00000
   1541       4.2198      0.00000
   1542       4.2217      0.00000
   1543       4.2269      0.00000
   1544       4.2343      0.00000
   1545       4.2396      0.00000
   1546       4.2434      0.00000
   1547       4.2473      0.00000
   1548       4.2593      0.00000
   1549       4.2635      0.00000
   1550       4.2656      0.00000
   1551       4.2719      0.00000
   1552       4.2821      0.00000
   1553       4.2898      0.00000
   1554       4.3341      0.00000
   1555       4.3382      0.00000
   1556       4.3581      0.00000
   1557       4.3621      0.00000
   1558       4.3742      0.00000
   1559       4.3862      0.00000
   1560       4.4019      0.00000
   1561       4.4103      0.00000
   1562       4.4178      0.00000
   1563       4.4259      0.00000
   1564       4.4317      0.00000
   1565       4.4455      0.00000
   1566       4.4553      0.00000
   1567       4.4606      0.00000
   1568       4.4792      0.00000
   1569       4.4965      0.00000
   1570       4.5082      0.00000
   1571       4.5219      0.00000
   1572       4.5344      0.00000
   1573       4.5505      0.00000
   1574       4.5594      0.00000
   1575       4.5845      0.00000
   1576       4.5888      0.00000
   1577       4.5964      0.00000
   1578       4.6283      0.00000
   1579       4.6316      0.00000
   1580       4.6394      0.00000
   1581       4.6811      0.00000
   1582       4.7175      0.00000
   1583       4.7293      0.00000
   1584       4.7509      0.00000
   1585       4.8022      0.00000
   1586       4.8027      0.00000
   1587       4.8243      0.00000
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   1589       4.9106      0.00000
   1590       4.9449      0.00000
   1591       4.9691      0.00000
   1592       5.0136      0.00000
   1593       5.0692      0.00000
   1594       5.1079      0.00000
   1595       5.1490      0.00000
   1596       5.1894      0.00000
   1597       5.2135      0.00000
   1598       5.2177      0.00000
   1599       5.2675      0.00000
   1600       5.2945      0.00000
   1601       5.3309      0.00000
   1602       5.4210      0.00000
   1603       5.4619      0.00000
   1604       5.5138      0.00000
   1605       5.5211      0.00000
   1606       5.5264      0.00000
   1607       5.6327      0.00000
   1608       5.7059      0.00000
   1609       5.7427      0.00000
   1610       5.7718      0.00000
   1611       5.7825      0.00000
   1612       5.8094      0.00000
   1613       5.9026      0.00000
   1614       5.9132      0.00000
   1615       5.9228      0.00000
   1616       5.9284      0.00000
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   1618       6.0154      0.00000
   1619       6.0289      0.00000
   1620       6.1823      0.00000
   1621       6.1945      0.00000
   1622       6.2288      0.00000
   1623       6.2484      0.00000
   1624       6.3484      0.00000
   1625       6.3775      0.00000
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   1627       6.4465      0.00000
   1628       6.4822      0.00000
   1629       6.4913      0.00000
   1630       6.5078      0.00000
   1631       6.5145      0.00000
   1632       6.5372      0.00000
   1633       6.5604      0.00000
   1634       6.5700      0.00000
   1635       6.5909      0.00000
   1636       6.5974      0.00000
   1637       6.6331      0.00000
   1638       6.6693      0.00000
   1639       6.6862      0.00000
   1640       6.7306      0.00000
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   1642       6.7721      0.00000
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   1663       7.0492      0.00000
   1664       7.0581      0.00000
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   1667       7.0862      0.00000
   1668       7.0967      0.00000
   1669       7.1177      0.00000
   1670       7.1277      0.00000
   1671       7.1436      0.00000
   1672       7.1556      0.00000
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   1674       7.2022      0.00000
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   1730       8.2361      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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     23     -53.8956      1.00000
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   1494       3.6268      0.00000
   1495       3.6338      0.00000
   1496       3.6407      0.00000
   1497       3.6510      0.00000
   1498       3.6552      0.00000
   1499       3.6624      0.00000
   1500       3.6718      0.00000
   1501       3.7220      0.00000
   1502       3.7501      0.00000
   1503       3.7601      0.00000
   1504       3.7685      0.00000
   1505       3.8419      0.00000
   1506       3.8980      0.00000
   1507       3.9097      0.00000
   1508       3.9276      0.00000
   1509       3.9392      0.00000
   1510       3.9443      0.00000
   1511       3.9479      0.00000
   1512       3.9665      0.00000
   1513       3.9769      0.00000
   1514       3.9806      0.00000
   1515       3.9807      0.00000
   1516       3.9906      0.00000
   1517       3.9937      0.00000
   1518       3.9956      0.00000
   1519       4.0027      0.00000
   1520       4.0060      0.00000
   1521       4.0199      0.00000
   1522       4.0258      0.00000
   1523       4.0344      0.00000
   1524       4.0495      0.00000
   1525       4.0513      0.00000
   1526       4.0634      0.00000
   1527       4.0787      0.00000
   1528       4.1221      0.00000
   1529       4.1247      0.00000
   1530       4.1317      0.00000
   1531       4.1460      0.00000
   1532       4.1517      0.00000
   1533       4.1672      0.00000
   1534       4.1730      0.00000
   1535       4.1881      0.00000
   1536       4.1915      0.00000
   1537       4.2023      0.00000
   1538       4.2078      0.00000
   1539       4.2089      0.00000
   1540       4.2136      0.00000
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   1554       4.3348      0.00000
   1555       4.3361      0.00000
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   1633       6.5483      0.00000
   1634       6.5639      0.00000
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   1489       3.6013      0.00000
   1490       3.6056      0.00000
   1491       3.6093      0.00000
   1492       3.6138      0.00000
   1493       3.6211      0.00000
   1494       3.6272      0.00000
   1495       3.6335      0.00000
   1496       3.6402      0.00000
   1497       3.6517      0.00000
   1498       3.6556      0.00000
   1499       3.6623      0.00000
   1500       3.6714      0.00000
   1501       3.7220      0.00000
   1502       3.7499      0.00000
   1503       3.7603      0.00000
   1504       3.7683      0.00000
   1505       3.8418      0.00000
   1506       3.8979      0.00000
   1507       3.9096      0.00000
   1508       3.9279      0.00000
   1509       3.9394      0.00000
   1510       3.9440      0.00000
   1511       3.9475      0.00000
   1512       3.9660      0.00000
   1513       3.9767      0.00000
   1514       3.9808      0.00000
   1515       3.9813      0.00000
   1516       3.9906      0.00000
   1517       3.9936      0.00000
   1518       3.9961      0.00000
   1519       4.0011      0.00000
   1520       4.0090      0.00000
   1521       4.0182      0.00000
   1522       4.0258      0.00000
   1523       4.0350      0.00000
   1524       4.0494      0.00000
   1525       4.0512      0.00000
   1526       4.0635      0.00000
   1527       4.0785      0.00000
   1528       4.1214      0.00000
   1529       4.1247      0.00000
   1530       4.1317      0.00000
   1531       4.1465      0.00000
   1532       4.1515      0.00000
   1533       4.1672      0.00000
   1534       4.1745      0.00000
   1535       4.1873      0.00000
   1536       4.1920      0.00000
   1537       4.2044      0.00000
   1538       4.2064      0.00000
   1539       4.2091      0.00000
   1540       4.2140      0.00000
   1541       4.2197      0.00000
   1542       4.2245      0.00000
   1543       4.2279      0.00000
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   1546       4.2438      0.00000
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   1548       4.2590      0.00000
   1549       4.2632      0.00000
   1550       4.2671      0.00000
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   1554       4.3364      0.00000
   1555       4.3371      0.00000
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   1557       4.3649      0.00000
   1558       4.3771      0.00000
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   1574       4.5783      0.00000
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   1576       4.5885      0.00000
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   1578       4.6025      0.00000
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   1613       5.8953      0.00000
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   1631       6.5289      0.00000
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   1634       6.5646      0.00000
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   1637       6.6379      0.00000
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 k-point     4 :      -0.2500   -0.2500    0.2500
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   1484       3.5223      0.00000
   1485       3.5326      0.00000
   1486       3.5850      0.00000
   1487       3.5918      0.00000
   1488       3.5923      0.00000
   1489       3.6016      0.00000
   1490       3.6055      0.00000
   1491       3.6087      0.00000
   1492       3.6139      0.00000
   1493       3.6215      0.00000
   1494       3.6273      0.00000
   1495       3.6338      0.00000
   1496       3.6401      0.00000
   1497       3.6511      0.00000
   1498       3.6557      0.00000
   1499       3.6624      0.00000
   1500       3.6715      0.00000
   1501       3.7219      0.00000
   1502       3.7501      0.00000
   1503       3.7600      0.00000
   1504       3.7684      0.00000
   1505       3.8419      0.00000
   1506       3.8980      0.00000
   1507       3.9097      0.00000
   1508       3.9278      0.00000
   1509       3.9385      0.00000
   1510       3.9441      0.00000
   1511       3.9483      0.00000
   1512       3.9661      0.00000
   1513       3.9769      0.00000
   1514       3.9803      0.00000
   1515       3.9807      0.00000
   1516       3.9919      0.00000
   1517       3.9935      0.00000
   1518       3.9952      0.00000
   1519       4.0031      0.00000
   1520       4.0054      0.00000
   1521       4.0190      0.00000
   1522       4.0256      0.00000
   1523       4.0350      0.00000
   1524       4.0496      0.00000
   1525       4.0513      0.00000
   1526       4.0632      0.00000
   1527       4.0783      0.00000
   1528       4.1213      0.00000
   1529       4.1246      0.00000
   1530       4.1311      0.00000
   1531       4.1471      0.00000
   1532       4.1515      0.00000
   1533       4.1671      0.00000
   1534       4.1754      0.00000
   1535       4.1860      0.00000
   1536       4.1921      0.00000
   1537       4.2019      0.00000
   1538       4.2063      0.00000
   1539       4.2097      0.00000
   1540       4.2152      0.00000
   1541       4.2166      0.00000
   1542       4.2244      0.00000
   1543       4.2293      0.00000
   1544       4.2331      0.00000
   1545       4.2390      0.00000
   1546       4.2447      0.00000
   1547       4.2466      0.00000
   1548       4.2598      0.00000
   1549       4.2647      0.00000
   1550       4.2663      0.00000
   1551       4.2721      0.00000
   1552       4.2826      0.00000
   1553       4.2912      0.00000
   1554       4.3357      0.00000
   1555       4.3368      0.00000
   1556       4.3613      0.00000
   1557       4.3615      0.00000
   1558       4.3786      0.00000
   1559       4.3852      0.00000
   1560       4.3974      0.00000
   1561       4.4061      0.00000
   1562       4.4128      0.00000
   1563       4.4214      0.00000
   1564       4.4324      0.00000
   1565       4.4493      0.00000
   1566       4.4568      0.00000
   1567       4.4657      0.00000
   1568       4.4767      0.00000
   1569       4.4975      0.00000
   1570       4.5163      0.00000
   1571       4.5250      0.00000
   1572       4.5324      0.00000
   1573       4.5566      0.00000
   1574       4.5708      0.00000
   1575       4.5720      0.00000
   1576       4.5923      0.00000
   1577       4.6099      0.00000
   1578       4.6110      0.00000
   1579       4.6395      0.00000
   1580       4.6486      0.00000
   1581       4.6828      0.00000
   1582       4.6968      0.00000
   1583       4.7011      0.00000
   1584       4.7047      0.00000
   1585       4.7893      0.00000
   1586       4.8123      0.00000
   1587       4.8329      0.00000
   1588       4.8651      0.00000
   1589       4.8798      0.00000
   1590       4.9249      0.00000
   1591       4.9549      0.00000
   1592       4.9992      0.00000
   1593       5.0307      0.00000
   1594       5.1245      0.00000
   1595       5.1536      0.00000
   1596       5.1953      0.00000
   1597       5.2093      0.00000
   1598       5.2504      0.00000
   1599       5.2773      0.00000
   1600       5.3006      0.00000
   1601       5.3810      0.00000
   1602       5.4069      0.00000
   1603       5.4424      0.00000
   1604       5.5007      0.00000
   1605       5.5457      0.00000
   1606       5.5631      0.00000
   1607       5.6434      0.00000
   1608       5.6463      0.00000
   1609       5.7042      0.00000
   1610       5.7248      0.00000
   1611       5.7671      0.00000
   1612       5.8034      0.00000
   1613       5.8764      0.00000
   1614       5.8872      0.00000
   1615       5.9327      0.00000
   1616       5.9846      0.00000
   1617       6.0104      0.00000
   1618       6.0991      0.00000
   1619       6.1057      0.00000
   1620       6.1842      0.00000
   1621       6.2151      0.00000
   1622       6.2356      0.00000
   1623       6.2417      0.00000
   1624       6.3647      0.00000
   1625       6.4008      0.00000
   1626       6.4217      0.00000
   1627       6.4363      0.00000
   1628       6.4616      0.00000
   1629       6.4895      0.00000
   1630       6.4995      0.00000
   1631       6.5234      0.00000
   1632       6.5337      0.00000
   1633       6.5459      0.00000
   1634       6.5554      0.00000
   1635       6.5710      0.00000
   1636       6.5879      0.00000
   1637       6.6100      0.00000
   1638       6.6434      0.00000
   1639       6.6726      0.00000
   1640       6.7139      0.00000
   1641       6.7320      0.00000
   1642       6.7583      0.00000
   1643       6.7666      0.00000
   1644       6.7972      0.00000
   1645       6.8144      0.00000
   1646       6.8163      0.00000
   1647       6.8248      0.00000
   1648       6.8413      0.00000
   1649       6.8844      0.00000
   1650       6.8936      0.00000
   1651       6.9185      0.00000
   1652       6.9283      0.00000
   1653       6.9318      0.00000
   1654       6.9406      0.00000
   1655       6.9629      0.00000
   1656       6.9795      0.00000
   1657       6.9826      0.00000
   1658       7.0002      0.00000
   1659       7.0037      0.00000
   1660       7.0187      0.00000
   1661       7.0315      0.00000
   1662       7.0403      0.00000
   1663       7.0478      0.00000
   1664       7.0577      0.00000
   1665       7.0635      0.00000
   1666       7.0794      0.00000
   1667       7.0889      0.00000
   1668       7.0947      0.00000
   1669       7.1171      0.00000
   1670       7.1299      0.00000
   1671       7.1435      0.00000
   1672       7.1554      0.00000
   1673       7.1655      0.00000
   1674       7.1840      0.00000
   1675       7.2066      0.00000
   1676       7.2232      0.00000
   1677       7.2346      0.00000
   1678       7.2493      0.00000
   1679       7.2611      0.00000
   1680       7.2661      0.00000
   1681       7.2802      0.00000
   1682       7.2906      0.00000
   1683       7.2963      0.00000
   1684       7.3047      0.00000
   1685       7.3149      0.00000
   1686       7.3269      0.00000
   1687       7.3413      0.00000
   1688       7.3461      0.00000
   1689       7.3521      0.00000
   1690       7.3730      0.00000
   1691       7.3787      0.00000
   1692       7.3925      0.00000
   1693       7.4089      0.00000
   1694       7.4115      0.00000
   1695       7.4334      0.00000
   1696       7.4437      0.00000
   1697       7.4670      0.00000
   1698       7.4878      0.00000
   1699       7.5014      0.00000
   1700       7.5205      0.00000
   1701       7.5225      0.00000
   1702       7.5581      0.00000
   1703       7.5760      0.00000
   1704       7.6129      0.00000
   1705       7.6254      0.00000
   1706       7.6440      0.00000
   1707       7.6788      0.00000
   1708       7.6851      0.00000
   1709       7.7012      0.00000
   1710       7.7361      0.00000
   1711       7.7490      0.00000
   1712       7.7654      0.00000
   1713       7.7756      0.00000
   1714       7.7834      0.00000
   1715       7.8111      0.00000
   1716       7.8291      0.00000
   1717       7.8526      0.00000
   1718       7.8671      0.00000
   1719       7.8810      0.00000
   1720       7.8856      0.00000
   1721       7.9128      0.00000
   1722       7.9324      0.00000
   1723       7.9516      0.00000
   1724       7.9803      0.00000
   1725       8.0041      0.00000
   1726       8.0169      0.00000
   1727       8.0610      0.00000
   1728       8.0997      0.00000
   1729       8.1134      0.00000
   1730       8.2018      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8912      1.00000
      2     -54.8225      1.00000
      3     -54.0282      1.00000
      4     -54.0146      1.00000
      5     -54.0081      1.00000
      6     -54.0047      1.00000
      7     -54.0018      1.00000
      8     -54.0008      1.00000
      9     -53.9934      1.00000
     10     -53.9888      1.00000
     11     -53.9868      1.00000
     12     -53.9794      1.00000
     13     -53.9753      1.00000
     14     -53.9676      1.00000
     15     -53.9520      1.00000
     16     -53.9463      1.00000
     17     -53.9416      1.00000
     18     -53.9282      1.00000
     19     -53.9261      1.00000
     20     -53.9208      1.00000
     21     -53.9168      1.00000
     22     -53.9142      1.00000
     23     -53.9089      1.00000
     24     -53.9043      1.00000
     25     -53.9032      1.00000
     26     -53.9022      1.00000
     27     -53.8997      1.00000
     28     -53.8981      1.00000
     29     -53.8861      1.00000
     30     -53.8849      1.00000
     31     -53.8750      1.00000
     32     -53.8716      1.00000
     33     -53.8705      1.00000
     34     -53.8699      1.00000
     35     -53.8674      1.00000
     36     -53.8634      1.00000
     37     -53.8572      1.00000
     38     -53.8502      1.00000
     39     -53.8491      1.00000
     40     -53.8451      1.00000
     41     -53.8423      1.00000
     42     -53.8403      1.00000
     43     -53.8305      1.00000
     44     -53.8305      1.00000
     45     -53.8283      1.00000
     46     -53.8269      1.00000
     47     -53.8268      1.00000
     48     -53.8267      1.00000
     49     -53.8260      1.00000
     50     -53.8246      1.00000
     51     -53.8225      1.00000
     52     -53.8141      1.00000
     53     -53.8114      1.00000
     54     -53.8058      1.00000
     55     -53.8041      1.00000
     56     -53.8040      1.00000
     57     -53.8033      1.00000
     58     -53.8032      1.00000
     59     -53.7843      1.00000
     60     -53.7805      1.00000
     61     -53.7796      1.00000
     62     -53.7759      1.00000
     63     -53.7737      1.00000
     64     -53.7734      1.00000
     65     -53.7618      1.00000
     66     -53.7551      1.00000
     67     -53.7506      1.00000
     68     -53.7469      1.00000
     69     -53.7397      1.00000
     70     -53.7239      1.00000
     71     -53.7221      1.00000
     72     -53.7179      1.00000
     73     -53.7132      1.00000
     74     -53.7120      1.00000
     75     -53.7097      1.00000
     76     -53.7094      1.00000
     77     -53.7040      1.00000
     78     -53.6986      1.00000
     79     -53.6858      1.00000
     80     -53.6848      1.00000
     81     -53.6831      1.00000
     82     -53.6794      1.00000
     83     -53.6756      1.00000
     84     -53.6730      1.00000
     85     -53.6726      1.00000
     86     -53.6712      1.00000
     87     -53.6602      1.00000
     88     -53.6558      1.00000
     89     -53.6550      1.00000
     90     -53.6515      1.00000
     91     -53.6511      1.00000
     92     -53.6479      1.00000
     93     -53.6429      1.00000
     94     -53.6398      1.00000
     95     -53.6368      1.00000
     96     -53.6258      1.00000
     97     -53.6157      1.00000
     98     -53.6092      1.00000
     99     -49.5958      1.00000
    100     -49.5938      1.00000
    101     -49.5825      1.00000
    102     -49.5817      1.00000
    103     -49.5801      1.00000
    104     -49.5798      1.00000
    105     -49.5779      1.00000
    106     -49.5751      1.00000
    107     -49.5704      1.00000
    108     -49.5698      1.00000
    109     -49.5651      1.00000
    110     -49.5623      1.00000
    111     -49.5595      1.00000
    112     -49.5589      1.00000
    113     -49.5551      1.00000
    114     -49.5543      1.00000
    115     -49.5492      1.00000
    116     -49.5487      1.00000
    117     -49.5474      1.00000
    118     -49.5410      1.00000
    119     -49.5285      1.00000
    120     -49.5281      1.00000
    121     -49.5262      1.00000
    122     -49.5245      1.00000
    123     -49.5242      1.00000
    124     -49.5228      1.00000
    125     -49.5218      1.00000
    126     -49.5210      1.00000
    127     -49.5194      1.00000
    128     -49.5183      1.00000
    129     -49.5169      1.00000
    130     -49.5161      1.00000
    131     -49.5159      1.00000
    132     -49.5158      1.00000
    133     -49.5157      1.00000
    134     -49.5142      1.00000
    135     -49.5140      1.00000
    136     -49.5123      1.00000
    137     -49.5120      1.00000
    138     -49.5115      1.00000
    139     -49.5106      1.00000
    140     -49.5087      1.00000
    141     -49.5070      1.00000
    142     -49.5067      1.00000
    143     -49.5064      1.00000
    144     -49.5050      1.00000
    145     -49.5044      1.00000
    146     -49.5041      1.00000
    147     -49.5030      1.00000
    148     -49.5010      1.00000
    149     -49.5007      1.00000
    150     -49.4989      1.00000
    151     -49.4963      1.00000
    152     -49.4937      1.00000
    153     -49.4923      1.00000
    154     -49.4922      1.00000
    155     -49.4916      1.00000
    156     -49.4912      1.00000
    157     -49.4906      1.00000
    158     -49.4905      1.00000
    159     -49.4900      1.00000
    160     -49.4894      1.00000
    161     -49.4887      1.00000
    162     -49.4858      1.00000
    163     -49.4839      1.00000
    164     -49.4823      1.00000
    165     -49.4810      1.00000
    166     -49.4795      1.00000
    167     -49.4703      1.00000
    168     -49.4691      1.00000
    169     -49.4665      1.00000
    170     -49.4662      1.00000
    171     -49.4622      1.00000
    172     -49.4597      1.00000
    173     -49.4590      1.00000
    174     -49.4590      1.00000
    175     -49.4581      1.00000
    176     -49.4566      1.00000
    177     -49.4565      1.00000
    178     -49.4549      1.00000
    179     -49.4514      1.00000
    180     -49.4456      1.00000
    181     -49.4440      1.00000
    182     -49.4418      1.00000
    183     -49.4407      1.00000
    184     -49.4365      1.00000
    185     -49.4323      1.00000
    186     -49.4310      1.00000
    187     -49.4279      1.00000
    188     -49.4276      1.00000
    189     -49.4275      1.00000
    190     -49.4043      1.00000
    191     -49.3740      1.00000
    192     -49.3686      1.00000
    193     -49.3527      1.00000
    194     -49.2453      1.00000
    195     -38.7516      1.00000
    196     -38.7323      1.00000
    197     -38.6758      1.00000
    198     -38.6728      1.00000
    199     -38.6707      1.00000
    200     -38.6681      1.00000
    201     -38.6497      1.00000
    202     -38.6494      1.00000
    203     -38.6474      1.00000
    204     -38.5872      1.00000
    205     -38.5864      1.00000
    206     -38.5861      1.00000
    207     -38.5622      1.00000
    208     -38.5573      1.00000
    209     -38.5060      1.00000
    210     -38.5023      1.00000
    211     -38.5003      1.00000
    212     -38.4994      1.00000
    213     -38.4959      1.00000
    214     -38.4951      1.00000
    215     -38.4897      1.00000
    216     -38.4368      1.00000
    217     -38.4340      1.00000
    218     -38.4282      1.00000
    219     -37.3269      1.00000
    220     -37.3052      1.00000
    221     -37.2979      1.00000
    222     -37.2717      1.00000
    223     -37.1524      1.00000
    224     -37.1436      1.00000
    225     -37.1311      1.00000
    226     -37.1167      1.00000
    227     -37.1148      1.00000
    228     -37.1123      1.00000
    229     -37.1060      1.00000
    230     -37.1042      1.00000
    231     -37.0969      1.00000
    232     -37.0925      1.00000
    233     -37.0840      1.00000
    234     -37.0835      1.00000
    235     -37.0734      1.00000
    236     -37.0696      1.00000
    237     -37.0687      1.00000
    238     -37.0561      1.00000
    239     -37.0538      1.00000
    240     -37.0179      1.00000
    241     -37.0171      1.00000
    242     -37.0117      1.00000
    243     -37.0106      1.00000
    244     -37.0083      1.00000
    245     -37.0077      1.00000
    246     -36.9756      1.00000
    247     -36.9643      1.00000
    248     -36.9642      1.00000
    249     -36.9590      1.00000
    250     -36.9518      1.00000
    251     -36.8995      1.00000
    252     -36.8969      1.00000
    253     -36.8825      1.00000
    254     -36.8201      1.00000
    255     -36.8037      1.00000
    256     -36.7898      1.00000
    257     -36.7872      1.00000
    258     -36.7810      1.00000
    259     -36.7772      1.00000
    260     -36.7729      1.00000
    261     -36.7684      1.00000
    262     -36.7632      1.00000
    263     -36.7567      1.00000
    264     -36.7490      1.00000
    265     -36.7380      1.00000
    266     -36.7335      1.00000
    267     -36.7193      1.00000
    268     -36.7124      1.00000
    269     -36.7100      1.00000
    270     -36.7078      1.00000
    271     -36.7052      1.00000
    272     -36.6991      1.00000
    273     -36.6969      1.00000
    274     -36.6896      1.00000
    275     -31.2920      1.00000
    276     -31.2833      1.00000
    277     -31.2432      1.00000
    278     -31.2224      1.00000
    279     -31.2027      1.00000
    280     -31.1799      1.00000
    281     -18.6031      1.00000
    282     -18.5916      1.00000
    283     -18.5667      1.00000
    284     -18.5463      1.00000
    285     -18.5444      1.00000
    286     -18.5248      1.00000
    287     -18.5198      1.00000
    288     -18.4952      1.00000
    289     -18.4849      1.00000
    290     -18.4674      1.00000
    291     -18.4524      1.00000
    292     -18.4432      1.00000
    293     -18.4122      1.00000
    294     -18.4066      1.00000
    295     -18.4023      1.00000
    296     -18.3930      1.00000
    297     -18.3843      1.00000
    298     -18.3791      1.00000
    299     -18.3777      1.00000
    300     -18.3747      1.00000
    301     -18.3703      1.00000
    302     -18.3672      1.00000
    303     -18.3637      1.00000
    304     -18.3598      1.00000
    305     -18.3541      1.00000
    306     -18.3523      1.00000
    307     -18.3510      1.00000
    308     -18.3499      1.00000
    309     -18.3482      1.00000
    310     -18.3461      1.00000
    311     -18.3460      1.00000
    312     -18.3429      1.00000
    313     -18.3397      1.00000
    314     -18.3352      1.00000
    315     -18.3325      1.00000
    316     -18.3291      1.00000
    317     -18.3268      1.00000
    318     -18.3252      1.00000
    319     -18.3216      1.00000
    320     -18.3202      1.00000
    321     -18.3188      1.00000
    322     -18.3137      1.00000
    323     -18.3120      1.00000
    324     -18.3115      1.00000
    325     -18.3081      1.00000
    326     -18.3075      1.00000
    327     -18.3016      1.00000
    328     -18.2942      1.00000
    329     -18.2931      1.00000
    330     -18.2902      1.00000
    331     -18.2888      1.00000
    332     -18.2884      1.00000
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   1479       3.5513      0.00000
   1480       3.5587      0.00000
   1481       3.5600      0.00000
   1482       3.5633      0.00000
   1483       3.5684      0.00000
   1484       3.5720      0.00000
   1485       3.5751      0.00000
   1486       3.5783      0.00000
   1487       3.5824      0.00000
   1488       3.5855      0.00000
   1489       3.5909      0.00000
   1490       3.5961      0.00000
   1491       3.6003      0.00000
   1492       3.6091      0.00000
   1493       3.6147      0.00000
   1494       3.6166      0.00000
   1495       3.6308      0.00000
   1496       3.6581      0.00000
   1497       3.6582      0.00000
   1498       3.6589      0.00000
   1499       3.6666      0.00000
   1500       3.6801      0.00000
   1501       3.6843      0.00000
   1502       3.6851      0.00000
   1503       3.6870      0.00000
   1504       3.7064      0.00000
   1505       3.7876      0.00000
   1506       3.8514      0.00000
   1507       3.9022      0.00000
   1508       3.9131      0.00000
   1509       3.9500      0.00000
   1510       3.9686      0.00000
   1511       3.9740      0.00000
   1512       4.0027      0.00000
   1513       4.0258      0.00000
   1514       4.0335      0.00000
   1515       4.0456      0.00000
   1516       4.0590      0.00000
   1517       4.0625      0.00000
   1518       4.0678      0.00000
   1519       4.0729      0.00000
   1520       4.0829      0.00000
   1521       4.0896      0.00000
   1522       4.0936      0.00000
   1523       4.0999      0.00000
   1524       4.1060      0.00000
   1525       4.1137      0.00000
   1526       4.1155      0.00000
   1527       4.1261      0.00000
   1528       4.1282      0.00000
   1529       4.1310      0.00000
   1530       4.1455      0.00000
   1531       4.1549      0.00000
   1532       4.1568      0.00000
   1533       4.1641      0.00000
   1534       4.1709      0.00000
   1535       4.1751      0.00000
   1536       4.1861      0.00000
   1537       4.1890      0.00000
   1538       4.2052      0.00000
   1539       4.2144      0.00000
   1540       4.2226      0.00000
   1541       4.2231      0.00000
   1542       4.2266      0.00000
   1543       4.2271      0.00000
   1544       4.2317      0.00000
   1545       4.2349      0.00000
   1546       4.2377      0.00000
   1547       4.2397      0.00000
   1548       4.2421      0.00000
   1549       4.2443      0.00000
   1550       4.2510      0.00000
   1551       4.2521      0.00000
   1552       4.2592      0.00000
   1553       4.2661      0.00000
   1554       4.2684      0.00000
   1555       4.2728      0.00000
   1556       4.2780      0.00000
   1557       4.2783      0.00000
   1558       4.2834      0.00000
   1559       4.2898      0.00000
   1560       4.2908      0.00000
   1561       4.2942      0.00000
   1562       4.2989      0.00000
   1563       4.3045      0.00000
   1564       4.3071      0.00000
   1565       4.3092      0.00000
   1566       4.3185      0.00000
   1567       4.3229      0.00000
   1568       4.3262      0.00000
   1569       4.3286      0.00000
   1570       4.3336      0.00000
   1571       4.3395      0.00000
   1572       4.3444      0.00000
   1573       4.3494      0.00000
   1574       4.3535      0.00000
   1575       4.3632      0.00000
   1576       4.3660      0.00000
   1577       4.3741      0.00000
   1578       4.3843      0.00000
   1579       4.3899      0.00000
   1580       4.3923      0.00000
   1581       4.4162      0.00000
   1582       4.4365      0.00000
   1583       4.4532      0.00000
   1584       4.4547      0.00000
   1585       4.4707      0.00000
   1586       4.4772      0.00000
   1587       4.4845      0.00000
   1588       4.5022      0.00000
   1589       4.5976      0.00000
   1590       4.6392      0.00000
   1591       4.6509      0.00000
   1592       4.6731      0.00000
   1593       4.7395      0.00000
   1594       4.8387      0.00000
   1595       4.8565      0.00000
   1596       4.9159      0.00000
   1597       4.9595      0.00000
   1598       5.0898      0.00000
   1599       5.1042      0.00000
   1600       5.1274      0.00000
   1601       5.2553      0.00000
   1602       5.2907      0.00000
   1603       5.3052      0.00000
   1604       5.4186      0.00000
   1605       5.4335      0.00000
   1606       5.4875      0.00000
   1607       5.4876      0.00000
   1608       5.5307      0.00000
   1609       5.5717      0.00000
   1610       5.5724      0.00000
   1611       5.7585      0.00000
   1612       5.7898      0.00000
   1613       5.8092      0.00000
   1614       5.8422      0.00000
   1615       5.8800      0.00000
   1616       5.9189      0.00000
   1617       5.9337      0.00000
   1618       5.9346      0.00000
   1619       6.0347      0.00000
   1620       6.1748      0.00000
   1621       6.1816      0.00000
   1622       6.1923      0.00000
   1623       6.2135      0.00000
   1624       6.3695      0.00000
   1625       6.4067      0.00000
   1626       6.4404      0.00000
   1627       6.4653      0.00000
   1628       6.4758      0.00000
   1629       6.4953      0.00000
   1630       6.5263      0.00000
   1631       6.5362      0.00000
   1632       6.5492      0.00000
   1633       6.5604      0.00000
   1634       6.5669      0.00000
   1635       6.6028      0.00000
   1636       6.6261      0.00000
   1637       6.6677      0.00000
   1638       6.6863      0.00000
   1639       6.7022      0.00000
   1640       6.7195      0.00000
   1641       6.7376      0.00000
   1642       6.7606      0.00000
   1643       6.7876      0.00000
   1644       6.8015      0.00000
   1645       6.8291      0.00000
   1646       6.8438      0.00000
   1647       6.8553      0.00000
   1648       6.8631      0.00000
   1649       6.8777      0.00000
   1650       6.8842      0.00000
   1651       6.9022      0.00000
   1652       6.9202      0.00000
   1653       6.9219      0.00000
   1654       6.9360      0.00000
   1655       6.9485      0.00000
   1656       6.9716      0.00000
   1657       6.9927      0.00000
   1658       7.0026      0.00000
   1659       7.0156      0.00000
   1660       7.0235      0.00000
   1661       7.0305      0.00000
   1662       7.0433      0.00000
   1663       7.0489      0.00000
   1664       7.0630      0.00000
   1665       7.0682      0.00000
   1666       7.0747      0.00000
   1667       7.0855      0.00000
   1668       7.0948      0.00000
   1669       7.1069      0.00000
   1670       7.1211      0.00000
   1671       7.1465      0.00000
   1672       7.1643      0.00000
   1673       7.1832      0.00000
   1674       7.1953      0.00000
   1675       7.2161      0.00000
   1676       7.2355      0.00000
   1677       7.2520      0.00000
   1678       7.2593      0.00000
   1679       7.2683      0.00000
   1680       7.2749      0.00000
   1681       7.2839      0.00000
   1682       7.3009      0.00000
   1683       7.3089      0.00000
   1684       7.3123      0.00000
   1685       7.3213      0.00000
   1686       7.3322      0.00000
   1687       7.3440      0.00000
   1688       7.3485      0.00000
   1689       7.3592      0.00000
   1690       7.3685      0.00000
   1691       7.3828      0.00000
   1692       7.3960      0.00000
   1693       7.4081      0.00000
   1694       7.4176      0.00000
   1695       7.4318      0.00000
   1696       7.4437      0.00000
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   1700       7.5036      0.00000
   1701       7.5344      0.00000
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   1727       8.0534      0.00000
   1728       8.0902      0.00000
   1729       8.1235      0.00000
   1730       8.1667      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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      2     -54.8225      1.00000
      3     -54.0282      1.00000
      4     -54.0146      1.00000
      5     -54.0081      1.00000
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     11     -53.9868      1.00000
     12     -53.9794      1.00000
     13     -53.9753      1.00000
     14     -53.9676      1.00000
     15     -53.9520      1.00000
     16     -53.9463      1.00000
     17     -53.9416      1.00000
     18     -53.9282      1.00000
     19     -53.9261      1.00000
     20     -53.9208      1.00000
     21     -53.9168      1.00000
     22     -53.9142      1.00000
     23     -53.9089      1.00000
     24     -53.9043      1.00000
     25     -53.9032      1.00000
     26     -53.9022      1.00000
     27     -53.8997      1.00000
     28     -53.8981      1.00000
     29     -53.8861      1.00000
     30     -53.8849      1.00000
     31     -53.8750      1.00000
     32     -53.8716      1.00000
     33     -53.8705      1.00000
     34     -53.8699      1.00000
     35     -53.8674      1.00000
     36     -53.8634      1.00000
     37     -53.8572      1.00000
     38     -53.8502      1.00000
     39     -53.8491      1.00000
     40     -53.8451      1.00000
     41     -53.8423      1.00000
     42     -53.8403      1.00000
     43     -53.8305      1.00000
     44     -53.8304      1.00000
     45     -53.8283      1.00000
     46     -53.8269      1.00000
     47     -53.8268      1.00000
     48     -53.8267      1.00000
     49     -53.8260      1.00000
     50     -53.8246      1.00000
     51     -53.8225      1.00000
     52     -53.8141      1.00000
     53     -53.8114      1.00000
     54     -53.8058      1.00000
     55     -53.8041      1.00000
     56     -53.8039      1.00000
     57     -53.8033      1.00000
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     59     -53.7843      1.00000
     60     -53.7805      1.00000
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     63     -53.7737      1.00000
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     67     -53.7506      1.00000
     68     -53.7469      1.00000
     69     -53.7397      1.00000
     70     -53.7239      1.00000
     71     -53.7221      1.00000
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     73     -53.7132      1.00000
     74     -53.7120      1.00000
     75     -53.7097      1.00000
     76     -53.7094      1.00000
     77     -53.7040      1.00000
     78     -53.6986      1.00000
     79     -53.6858      1.00000
     80     -53.6848      1.00000
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     84     -53.6730      1.00000
     85     -53.6726      1.00000
     86     -53.6712      1.00000
     87     -53.6602      1.00000
     88     -53.6558      1.00000
     89     -53.6550      1.00000
     90     -53.6515      1.00000
     91     -53.6511      1.00000
     92     -53.6479      1.00000
     93     -53.6429      1.00000
     94     -53.6398      1.00000
     95     -53.6368      1.00000
     96     -53.6258      1.00000
     97     -53.6157      1.00000
     98     -53.6092      1.00000
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    100     -49.5938      1.00000
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    110     -49.5623      1.00000
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    185     -49.4323      1.00000
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    187     -49.4279      1.00000
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    189     -49.4275      1.00000
    190     -49.4043      1.00000
    191     -49.3740      1.00000
    192     -49.3686      1.00000
    193     -49.3526      1.00000
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    197     -38.6758      1.00000
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    200     -38.6681      1.00000
    201     -38.6497      1.00000
    202     -38.6494      1.00000
    203     -38.6474      1.00000
    204     -38.5872      1.00000
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    206     -38.5861      1.00000
    207     -38.5622      1.00000
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    211     -38.5003      1.00000
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    215     -38.4897      1.00000
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    219     -37.3269      1.00000
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    223     -37.1524      1.00000
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    240     -37.0179      1.00000
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   1474       3.5107      0.00000
   1475       3.5196      0.00000
   1476       3.5281      0.00000
   1477       3.5402      0.00000
   1478       3.5425      0.00000
   1479       3.5514      0.00000
   1480       3.5587      0.00000
   1481       3.5615      0.00000
   1482       3.5632      0.00000
   1483       3.5678      0.00000
   1484       3.5711      0.00000
   1485       3.5758      0.00000
   1486       3.5767      0.00000
   1487       3.5835      0.00000
   1488       3.5856      0.00000
   1489       3.5909      0.00000
   1490       3.5960      0.00000
   1491       3.6006      0.00000
   1492       3.6093      0.00000
   1493       3.6153      0.00000
   1494       3.6155      0.00000
   1495       3.6312      0.00000
   1496       3.6580      0.00000
   1497       3.6584      0.00000
   1498       3.6591      0.00000
   1499       3.6666      0.00000
   1500       3.6799      0.00000
   1501       3.6842      0.00000
   1502       3.6851      0.00000
   1503       3.6874      0.00000
   1504       3.7065      0.00000
   1505       3.7878      0.00000
   1506       3.8513      0.00000
   1507       3.9024      0.00000
   1508       3.9128      0.00000
   1509       3.9501      0.00000
   1510       3.9688      0.00000
   1511       3.9739      0.00000
   1512       4.0026      0.00000
   1513       4.0254      0.00000
   1514       4.0331      0.00000
   1515       4.0452      0.00000
   1516       4.0587      0.00000
   1517       4.0631      0.00000
   1518       4.0682      0.00000
   1519       4.0712      0.00000
   1520       4.0847      0.00000
   1521       4.0899      0.00000
   1522       4.0918      0.00000
   1523       4.1010      0.00000
   1524       4.1092      0.00000
   1525       4.1116      0.00000
   1526       4.1147      0.00000
   1527       4.1265      0.00000
   1528       4.1295      0.00000
   1529       4.1315      0.00000
   1530       4.1437      0.00000
   1531       4.1549      0.00000
   1532       4.1579      0.00000
   1533       4.1653      0.00000
   1534       4.1716      0.00000
   1535       4.1738      0.00000
   1536       4.1826      0.00000
   1537       4.1934      0.00000
   1538       4.2061      0.00000
   1539       4.2148      0.00000
   1540       4.2219      0.00000
   1541       4.2240      0.00000
   1542       4.2259      0.00000
   1543       4.2304      0.00000
   1544       4.2324      0.00000
   1545       4.2352      0.00000
   1546       4.2365      0.00000
   1547       4.2408      0.00000
   1548       4.2447      0.00000
   1549       4.2484      0.00000
   1550       4.2492      0.00000
   1551       4.2548      0.00000
   1552       4.2594      0.00000
   1553       4.2632      0.00000
   1554       4.2686      0.00000
   1555       4.2715      0.00000
   1556       4.2778      0.00000
   1557       4.2811      0.00000
   1558       4.2826      0.00000
   1559       4.2861      0.00000
   1560       4.2908      0.00000
   1561       4.2960      0.00000
   1562       4.3000      0.00000
   1563       4.3054      0.00000
   1564       4.3101      0.00000
   1565       4.3131      0.00000
   1566       4.3187      0.00000
   1567       4.3263      0.00000
   1568       4.3284      0.00000
   1569       4.3312      0.00000
   1570       4.3352      0.00000
   1571       4.3403      0.00000
   1572       4.3472      0.00000
   1573       4.3535      0.00000
   1574       4.3543      0.00000
   1575       4.3544      0.00000
   1576       4.3681      0.00000
   1577       4.3765      0.00000
   1578       4.3810      0.00000
   1579       4.4024      0.00000
   1580       4.4083      0.00000
   1581       4.4264      0.00000
   1582       4.4347      0.00000
   1583       4.4450      0.00000
   1584       4.4645      0.00000
   1585       4.4742      0.00000
   1586       4.4814      0.00000
   1587       4.5122      0.00000
   1588       4.5171      0.00000
   1589       4.6654      0.00000
   1590       4.6731      0.00000
   1591       4.7004      0.00000
   1592       4.7151      0.00000
   1593       4.7453      0.00000
   1594       4.8037      0.00000
   1595       4.8562      0.00000
   1596       4.8655      0.00000
   1597       4.9387      0.00000
   1598       5.0988      0.00000
   1599       5.1166      0.00000
   1600       5.1405      0.00000
   1601       5.2258      0.00000
   1602       5.2957      0.00000
   1603       5.3406      0.00000
   1604       5.3507      0.00000
   1605       5.4341      0.00000
   1606       5.4467      0.00000
   1607       5.4867      0.00000
   1608       5.5307      0.00000
   1609       5.5730      0.00000
   1610       5.6133      0.00000
   1611       5.6900      0.00000
   1612       5.7546      0.00000
   1613       5.7843      0.00000
   1614       5.7854      0.00000
   1615       5.8331      0.00000
   1616       5.9000      0.00000
   1617       5.9919      0.00000
   1618       5.9928      0.00000
   1619       6.1067      0.00000
   1620       6.1862      0.00000
   1621       6.1943      0.00000
   1622       6.2103      0.00000
   1623       6.2403      0.00000
   1624       6.3436      0.00000
   1625       6.4127      0.00000
   1626       6.4279      0.00000
   1627       6.4570      0.00000
   1628       6.4714      0.00000
   1629       6.4866      0.00000
   1630       6.5044      0.00000
   1631       6.5083      0.00000
   1632       6.5314      0.00000
   1633       6.5438      0.00000
   1634       6.5575      0.00000
   1635       6.5918      0.00000
   1636       6.6110      0.00000
   1637       6.6602      0.00000
   1638       6.6907      0.00000
   1639       6.7069      0.00000
   1640       6.7263      0.00000
   1641       6.7501      0.00000
   1642       6.7844      0.00000
   1643       6.7902      0.00000
   1644       6.8030      0.00000
   1645       6.8174      0.00000
   1646       6.8288      0.00000
   1647       6.8557      0.00000
   1648       6.8662      0.00000
   1649       6.8766      0.00000
   1650       6.8901      0.00000
   1651       6.9061      0.00000
   1652       6.9268      0.00000
   1653       6.9379      0.00000
   1654       6.9582      0.00000
   1655       6.9628      0.00000
   1656       6.9766      0.00000
   1657       6.9858      0.00000
   1658       6.9994      0.00000
   1659       7.0104      0.00000
   1660       7.0159      0.00000
   1661       7.0347      0.00000
   1662       7.0369      0.00000
   1663       7.0448      0.00000
   1664       7.0535      0.00000
   1665       7.0603      0.00000
   1666       7.0771      0.00000
   1667       7.0863      0.00000
   1668       7.1039      0.00000
   1669       7.1094      0.00000
   1670       7.1322      0.00000
   1671       7.1408      0.00000
   1672       7.1544      0.00000
   1673       7.1827      0.00000
   1674       7.1977      0.00000
   1675       7.2272      0.00000
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   1677       7.2466      0.00000
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   1685       7.3250      0.00000
   1686       7.3373      0.00000
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   1689       7.3569      0.00000
   1690       7.3719      0.00000
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   1700       7.5192      0.00000
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   1728       8.0854      0.00000
   1729       8.1310      0.00000
   1730       8.1456      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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      2     -54.8225      1.00000
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     13     -53.9753      1.00000
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     15     -53.9520      1.00000
     16     -53.9463      1.00000
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     18     -53.9282      1.00000
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     20     -53.9208      1.00000
     21     -53.9168      1.00000
     22     -53.9142      1.00000
     23     -53.9089      1.00000
     24     -53.9043      1.00000
     25     -53.9032      1.00000
     26     -53.9022      1.00000
     27     -53.8997      1.00000
     28     -53.8981      1.00000
     29     -53.8861      1.00000
     30     -53.8849      1.00000
     31     -53.8750      1.00000
     32     -53.8716      1.00000
     33     -53.8705      1.00000
     34     -53.8699      1.00000
     35     -53.8674      1.00000
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     40     -53.8451      1.00000
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     44     -53.8304      1.00000
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     48     -53.8267      1.00000
     49     -53.8260      1.00000
     50     -53.8246      1.00000
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     52     -53.8141      1.00000
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     74     -53.7120      1.00000
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     77     -53.7040      1.00000
     78     -53.6986      1.00000
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     80     -53.6848      1.00000
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     86     -53.6712      1.00000
     87     -53.6602      1.00000
     88     -53.6558      1.00000
     89     -53.6550      1.00000
     90     -53.6515      1.00000
     91     -53.6511      1.00000
     92     -53.6479      1.00000
     93     -53.6429      1.00000
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     95     -53.6368      1.00000
     96     -53.6258      1.00000
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    191     -49.3740      1.00000
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    193     -49.3526      1.00000
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    200     -38.6681      1.00000
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   1469       3.4651      0.00000
   1470       3.4721      0.00000
   1471       3.4789      0.00000
   1472       3.4814      0.00000
   1473       3.4859      0.00000
   1474       3.5107      0.00000
   1475       3.5198      0.00000
   1476       3.5273      0.00000
   1477       3.5404      0.00000
   1478       3.5425      0.00000
   1479       3.5513      0.00000
   1480       3.5591      0.00000
   1481       3.5602      0.00000
   1482       3.5635      0.00000
   1483       3.5681      0.00000
   1484       3.5716      0.00000
   1485       3.5752      0.00000
   1486       3.5773      0.00000
   1487       3.5825      0.00000
   1488       3.5865      0.00000
   1489       3.5909      0.00000
   1490       3.5963      0.00000
   1491       3.6004      0.00000
   1492       3.6096      0.00000
   1493       3.6145      0.00000
   1494       3.6160      0.00000
   1495       3.6316      0.00000
   1496       3.6576      0.00000
   1497       3.6580      0.00000
   1498       3.6596      0.00000
   1499       3.6666      0.00000
   1500       3.6802      0.00000
   1501       3.6838      0.00000
   1502       3.6845      0.00000
   1503       3.6875      0.00000
   1504       3.7066      0.00000
   1505       3.7878      0.00000
   1506       3.8513      0.00000
   1507       3.9033      0.00000
   1508       3.9121      0.00000
   1509       3.9501      0.00000
   1510       3.9692      0.00000
   1511       3.9741      0.00000
   1512       4.0026      0.00000
   1513       4.0241      0.00000
   1514       4.0337      0.00000
   1515       4.0479      0.00000
   1516       4.0585      0.00000
   1517       4.0627      0.00000
   1518       4.0697      0.00000
   1519       4.0700      0.00000
   1520       4.0852      0.00000
   1521       4.0895      0.00000
   1522       4.0941      0.00000
   1523       4.0990      0.00000
   1524       4.1053      0.00000
   1525       4.1117      0.00000
   1526       4.1202      0.00000
   1527       4.1235      0.00000
   1528       4.1296      0.00000
   1529       4.1316      0.00000
   1530       4.1484      0.00000
   1531       4.1537      0.00000
   1532       4.1568      0.00000
   1533       4.1645      0.00000
   1534       4.1704      0.00000
   1535       4.1760      0.00000
   1536       4.1860      0.00000
   1537       4.1896      0.00000
   1538       4.2036      0.00000
   1539       4.2147      0.00000
   1540       4.2228      0.00000
   1541       4.2259      0.00000
   1542       4.2274      0.00000
   1543       4.2305      0.00000
   1544       4.2325      0.00000
   1545       4.2368      0.00000
   1546       4.2391      0.00000
   1547       4.2426      0.00000
   1548       4.2463      0.00000
   1549       4.2474      0.00000
   1550       4.2493      0.00000
   1551       4.2549      0.00000
   1552       4.2578      0.00000
   1553       4.2667      0.00000
   1554       4.2690      0.00000
   1555       4.2712      0.00000
   1556       4.2753      0.00000
   1557       4.2817      0.00000
   1558       4.2836      0.00000
   1559       4.2861      0.00000
   1560       4.2925      0.00000
   1561       4.2932      0.00000
   1562       4.2990      0.00000
   1563       4.3064      0.00000
   1564       4.3091      0.00000
   1565       4.3138      0.00000
   1566       4.3159      0.00000
   1567       4.3224      0.00000
   1568       4.3256      0.00000
   1569       4.3294      0.00000
   1570       4.3360      0.00000
   1571       4.3411      0.00000
   1572       4.3485      0.00000
   1573       4.3567      0.00000
   1574       4.3626      0.00000
   1575       4.3646      0.00000
   1576       4.3801      0.00000
   1577       4.3921      0.00000
   1578       4.3932      0.00000
   1579       4.4041      0.00000
   1580       4.4091      0.00000
   1581       4.4371      0.00000
   1582       4.4401      0.00000
   1583       4.4581      0.00000
   1584       4.4740      0.00000
   1585       4.4981      0.00000
   1586       4.5104      0.00000
   1587       4.5177      0.00000
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   1589       4.6628      0.00000
   1590       4.6766      0.00000
   1591       4.6774      0.00000
   1592       4.7024      0.00000
   1593       4.7413      0.00000
   1594       4.8242      0.00000
   1595       4.8408      0.00000
   1596       4.8919      0.00000
   1597       4.9331      0.00000
   1598       5.1248      0.00000
   1599       5.1586      0.00000
   1600       5.1593      0.00000
   1601       5.2466      0.00000
   1602       5.3041      0.00000
   1603       5.3547      0.00000
   1604       5.3608      0.00000
   1605       5.4274      0.00000
   1606       5.4441      0.00000
   1607       5.4771      0.00000
   1608       5.5302      0.00000
   1609       5.5809      0.00000
   1610       5.6057      0.00000
   1611       5.6698      0.00000
   1612       5.7651      0.00000
   1613       5.7723      0.00000
   1614       5.7851      0.00000
   1615       5.8076      0.00000
   1616       5.9227      0.00000
   1617       5.9849      0.00000
   1618       6.0299      0.00000
   1619       6.1174      0.00000
   1620       6.1801      0.00000
   1621       6.1872      0.00000
   1622       6.2095      0.00000
   1623       6.2470      0.00000
   1624       6.3456      0.00000
   1625       6.3876      0.00000
   1626       6.4275      0.00000
   1627       6.4656      0.00000
   1628       6.4889      0.00000
   1629       6.4895      0.00000
   1630       6.4987      0.00000
   1631       6.5045      0.00000
   1632       6.5218      0.00000
   1633       6.5409      0.00000
   1634       6.5739      0.00000
   1635       6.5918      0.00000
   1636       6.6215      0.00000
   1637       6.6659      0.00000
   1638       6.6882      0.00000
   1639       6.7067      0.00000
   1640       6.7333      0.00000
   1641       6.7568      0.00000
   1642       6.7751      0.00000
   1643       6.7931      0.00000
   1644       6.8092      0.00000
   1645       6.8159      0.00000
   1646       6.8310      0.00000
   1647       6.8353      0.00000
   1648       6.8631      0.00000
   1649       6.8792      0.00000
   1650       6.8862      0.00000
   1651       6.9105      0.00000
   1652       6.9385      0.00000
   1653       6.9422      0.00000
   1654       6.9557      0.00000
   1655       6.9665      0.00000
   1656       6.9843      0.00000
   1657       6.9904      0.00000
   1658       7.0112      0.00000
   1659       7.0221      0.00000
   1660       7.0266      0.00000
   1661       7.0382      0.00000
   1662       7.0462      0.00000
   1663       7.0537      0.00000
   1664       7.0645      0.00000
   1665       7.0704      0.00000
   1666       7.0806      0.00000
   1667       7.0890      0.00000
   1668       7.1059      0.00000
   1669       7.1128      0.00000
   1670       7.1384      0.00000
   1671       7.1440      0.00000
   1672       7.1540      0.00000
   1673       7.1915      0.00000
   1674       7.2109      0.00000
   1675       7.2236      0.00000
   1676       7.2371      0.00000
   1677       7.2449      0.00000
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   1728       8.0896      0.00000
   1729       8.1263      0.00000
   1730       8.2225      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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      2     -54.8225      1.00000
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     12     -53.9794      1.00000
     13     -53.9753      1.00000
     14     -53.9676      1.00000
     15     -53.9520      1.00000
     16     -53.9463      1.00000
     17     -53.9416      1.00000
     18     -53.9282      1.00000
     19     -53.9261      1.00000
     20     -53.9208      1.00000
     21     -53.9168      1.00000
     22     -53.9142      1.00000
     23     -53.9089      1.00000
     24     -53.9043      1.00000
     25     -53.9032      1.00000
     26     -53.9022      1.00000
     27     -53.8997      1.00000
     28     -53.8981      1.00000
     29     -53.8861      1.00000
     30     -53.8849      1.00000
     31     -53.8750      1.00000
     32     -53.8716      1.00000
     33     -53.8705      1.00000
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     35     -53.8674      1.00000
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     40     -53.8451      1.00000
     41     -53.8423      1.00000
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     44     -53.8304      1.00000
     45     -53.8283      1.00000
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     47     -53.8268      1.00000
     48     -53.8267      1.00000
     49     -53.8260      1.00000
     50     -53.8246      1.00000
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     52     -53.8141      1.00000
     53     -53.8114      1.00000
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     60     -53.7805      1.00000
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     74     -53.7120      1.00000
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     76     -53.7094      1.00000
     77     -53.7040      1.00000
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     80     -53.6848      1.00000
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     84     -53.6730      1.00000
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     86     -53.6712      1.00000
     87     -53.6602      1.00000
     88     -53.6558      1.00000
     89     -53.6550      1.00000
     90     -53.6515      1.00000
     91     -53.6511      1.00000
     92     -53.6479      1.00000
     93     -53.6429      1.00000
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     95     -53.6368      1.00000
     96     -53.6258      1.00000
     97     -53.6157      1.00000
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    100     -49.5938      1.00000
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    103     -49.5801      1.00000
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    150     -49.4989      1.00000
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    168     -49.4691      1.00000
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    193     -49.3527      1.00000
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    200     -38.6681      1.00000
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   1464       3.4466      0.00000
   1465       3.4506      0.00000
   1466       3.4550      0.00000
   1467       3.4587      0.00000
   1468       3.4627      0.00000
   1469       3.4648      0.00000
   1470       3.4726      0.00000
   1471       3.4778      0.00000
   1472       3.4804      0.00000
   1473       3.4912      0.00000
   1474       3.5106      0.00000
   1475       3.5168      0.00000
   1476       3.5274      0.00000
   1477       3.5408      0.00000
   1478       3.5434      0.00000
   1479       3.5510      0.00000
   1480       3.5590      0.00000
   1481       3.5602      0.00000
   1482       3.5629      0.00000
   1483       3.5691      0.00000
   1484       3.5705      0.00000
   1485       3.5759      0.00000
   1486       3.5779      0.00000
   1487       3.5835      0.00000
   1488       3.5853      0.00000
   1489       3.5908      0.00000
   1490       3.5964      0.00000
   1491       3.6004      0.00000
   1492       3.6093      0.00000
   1493       3.6152      0.00000
   1494       3.6159      0.00000
   1495       3.6311      0.00000
   1496       3.6578      0.00000
   1497       3.6578      0.00000
   1498       3.6593      0.00000
   1499       3.6667      0.00000
   1500       3.6798      0.00000
   1501       3.6843      0.00000
   1502       3.6851      0.00000
   1503       3.6869      0.00000
   1504       3.7066      0.00000
   1505       3.7878      0.00000
   1506       3.8513      0.00000
   1507       3.9031      0.00000
   1508       3.9122      0.00000
   1509       3.9500      0.00000
   1510       3.9690      0.00000
   1511       3.9742      0.00000
   1512       4.0028      0.00000
   1513       4.0234      0.00000
   1514       4.0332      0.00000
   1515       4.0485      0.00000
   1516       4.0585      0.00000
   1517       4.0640      0.00000
   1518       4.0683      0.00000
   1519       4.0700      0.00000
   1520       4.0839      0.00000
   1521       4.0896      0.00000
   1522       4.0934      0.00000
   1523       4.0985      0.00000
   1524       4.1053      0.00000
   1525       4.1114      0.00000
   1526       4.1210      0.00000
   1527       4.1224      0.00000
   1528       4.1292      0.00000
   1529       4.1303      0.00000
   1530       4.1483      0.00000
   1531       4.1528      0.00000
   1532       4.1574      0.00000
   1533       4.1627      0.00000
   1534       4.1706      0.00000
   1535       4.1769      0.00000
   1536       4.1855      0.00000
   1537       4.1886      0.00000
   1538       4.2057      0.00000
   1539       4.2132      0.00000
   1540       4.2216      0.00000
   1541       4.2234      0.00000
   1542       4.2263      0.00000
   1543       4.2306      0.00000
   1544       4.2322      0.00000
   1545       4.2372      0.00000
   1546       4.2389      0.00000
   1547       4.2400      0.00000
   1548       4.2449      0.00000
   1549       4.2463      0.00000
   1550       4.2506      0.00000
   1551       4.2534      0.00000
   1552       4.2605      0.00000
   1553       4.2616      0.00000
   1554       4.2674      0.00000
   1555       4.2716      0.00000
   1556       4.2735      0.00000
   1557       4.2802      0.00000
   1558       4.2811      0.00000
   1559       4.2833      0.00000
   1560       4.2898      0.00000
   1561       4.2931      0.00000
   1562       4.2963      0.00000
   1563       4.2996      0.00000
   1564       4.3040      0.00000
   1565       4.3088      0.00000
   1566       4.3130      0.00000
   1567       4.3156      0.00000
   1568       4.3211      0.00000
   1569       4.3249      0.00000
   1570       4.3315      0.00000
   1571       4.3351      0.00000
   1572       4.3353      0.00000
   1573       4.3431      0.00000
   1574       4.3496      0.00000
   1575       4.3548      0.00000
   1576       4.3623      0.00000
   1577       4.3687      0.00000
   1578       4.3749      0.00000
   1579       4.3935      0.00000
   1580       4.3940      0.00000
   1581       4.4126      0.00000
   1582       4.4261      0.00000
   1583       4.4438      0.00000
   1584       4.4535      0.00000
   1585       4.4584      0.00000
   1586       4.4771      0.00000
   1587       4.4916      0.00000
   1588       4.5046      0.00000
   1589       4.6168      0.00000
   1590       4.6747      0.00000
   1591       4.6828      0.00000
   1592       4.6830      0.00000
   1593       4.7092      0.00000
   1594       4.7840      0.00000
   1595       4.8582      0.00000
   1596       4.9063      0.00000
   1597       5.0330      0.00000
   1598       5.0635      0.00000
   1599       5.1417      0.00000
   1600       5.1465      0.00000
   1601       5.2445      0.00000
   1602       5.2897      0.00000
   1603       5.3676      0.00000
   1604       5.3941      0.00000
   1605       5.4104      0.00000
   1606       5.4662      0.00000
   1607       5.4818      0.00000
   1608       5.5180      0.00000
   1609       5.5284      0.00000
   1610       5.6343      0.00000
   1611       5.7424      0.00000
   1612       5.7507      0.00000
   1613       5.7536      0.00000
   1614       5.7830      0.00000
   1615       5.7919      0.00000
   1616       5.9100      0.00000
   1617       5.9864      0.00000
   1618       6.0259      0.00000
   1619       6.1193      0.00000
   1620       6.1860      0.00000
   1621       6.2004      0.00000
   1622       6.2119      0.00000
   1623       6.2476      0.00000
   1624       6.3485      0.00000
   1625       6.4097      0.00000
   1626       6.4342      0.00000
   1627       6.4377      0.00000
   1628       6.4764      0.00000
   1629       6.4924      0.00000
   1630       6.5008      0.00000
   1631       6.5198      0.00000
   1632       6.5341      0.00000
   1633       6.5481      0.00000
   1634       6.5600      0.00000
   1635       6.5965      0.00000
   1636       6.6126      0.00000
   1637       6.6608      0.00000
   1638       6.6691      0.00000
   1639       6.7087      0.00000
   1640       6.7320      0.00000
   1641       6.7445      0.00000
   1642       6.7718      0.00000
   1643       6.7886      0.00000
   1644       6.8075      0.00000
   1645       6.8138      0.00000
   1646       6.8434      0.00000
   1647       6.8524      0.00000
   1648       6.8620      0.00000
   1649       6.8805      0.00000
   1650       6.9040      0.00000
   1651       6.9202      0.00000
   1652       6.9383      0.00000
   1653       6.9507      0.00000
   1654       6.9544      0.00000
   1655       6.9678      0.00000
   1656       6.9819      0.00000
   1657       7.0008      0.00000
   1658       7.0028      0.00000
   1659       7.0151      0.00000
   1660       7.0191      0.00000
   1661       7.0256      0.00000
   1662       7.0390      0.00000
   1663       7.0520      0.00000
   1664       7.0560      0.00000
   1665       7.0683      0.00000
   1666       7.0760      0.00000
   1667       7.0881      0.00000
   1668       7.1007      0.00000
   1669       7.1182      0.00000
   1670       7.1255      0.00000
   1671       7.1447      0.00000
   1672       7.1559      0.00000
   1673       7.1860      0.00000
   1674       7.1961      0.00000
   1675       7.2089      0.00000
   1676       7.2391      0.00000
   1677       7.2437      0.00000
   1678       7.2513      0.00000
   1679       7.2596      0.00000
   1680       7.2772      0.00000
   1681       7.2848      0.00000
   1682       7.2903      0.00000
   1683       7.2978      0.00000
   1684       7.3096      0.00000
   1685       7.3150      0.00000
   1686       7.3350      0.00000
   1687       7.3360      0.00000
   1688       7.3446      0.00000
   1689       7.3474      0.00000
   1690       7.3707      0.00000
   1691       7.3789      0.00000
   1692       7.3938      0.00000
   1693       7.3999      0.00000
   1694       7.4151      0.00000
   1695       7.4318      0.00000
   1696       7.4453      0.00000
   1697       7.4651      0.00000
   1698       7.4781      0.00000
   1699       7.5078      0.00000
   1700       7.5216      0.00000
   1701       7.5531      0.00000
   1702       7.5831      0.00000
   1703       7.6117      0.00000
   1704       7.6269      0.00000
   1705       7.6481      0.00000
   1706       7.6786      0.00000
   1707       7.7007      0.00000
   1708       7.7153      0.00000
   1709       7.7281      0.00000
   1710       7.7442      0.00000
   1711       7.7599      0.00000
   1712       7.7669      0.00000
   1713       7.7994      0.00000
   1714       7.8154      0.00000
   1715       7.8363      0.00000
   1716       7.8435      0.00000
   1717       7.8572      0.00000
   1718       7.8650      0.00000
   1719       7.8807      0.00000
   1720       7.9045      0.00000
   1721       7.9176      0.00000
   1722       7.9481      0.00000
   1723       7.9549      0.00000
   1724       7.9876      0.00000
   1725       8.0136      0.00000
   1726       8.0292      0.00000
   1727       8.0604      0.00000
   1728       8.0951      0.00000
   1729       8.1207      0.00000
   1730       8.1335      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
-49.794   0.014   0.009   6.340  -0.006  -0.004  -0.003   0.007
  0.014 -49.802   0.012  -0.006   6.343  -0.005  -0.001   0.004
  0.009   0.012 -49.793  -0.004  -0.005   6.340  -0.009   0.024
  6.340  -0.006  -0.004   4.599   0.001   0.001   0.000   0.000
 -0.006   6.343  -0.005   0.001   4.598   0.001  -0.000   0.000
 -0.004  -0.005   6.340   0.001   0.001   4.599   0.000  -0.000
 -0.003  -0.001  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.024   0.000   0.000  -0.000 -10.953  45.566
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.795   0.014   0.009   6.340  -0.006  -0.004  -0.003   0.007
  0.014 -49.804   0.013  -0.006   6.344  -0.005  -0.002   0.004
  0.009   0.013 -49.796  -0.004  -0.005   6.341  -0.009   0.023
  6.340  -0.006  -0.004   4.598   0.001   0.001   0.000   0.000
 -0.006   6.344  -0.005   0.001   4.597   0.001  -0.000   0.000
 -0.004  -0.005   6.341   0.001   0.001   4.598   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.023   0.000   0.000  -0.000 -10.953  45.566
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.000   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.021
 -0.001  -0.005  -0.001   0.006   0.057   0.005  -0.000   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.012  -0.005  -0.013  -0.010   0.023
 -0.001  -0.001  -0.000   0.002  -0.000   0.013   0.800   0.012   0.009   0.015  -0.008   0.013   0.004
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.012   0.009   0.000   0.015   0.005   0.002   0.005  -0.001
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.013  -0.008  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.013   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.021  -0.000   0.023   0.004   0.000  -0.001   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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   6.279
    2        0.138   6.090   0.056   6.283
    3        0.138   6.090   0.056   6.284
    4        0.137   6.087   0.055   6.279
    5        0.138   6.091   0.057   6.286
    6        0.137   6.088   0.055   6.279
    7        0.138   6.090   0.056   6.284
    8        0.139   6.091   0.057   6.287
    9        2.033   5.861   0.264   8.158
   10        2.032   5.860   0.261   8.154
   11        2.033   5.861   0.262   8.156
   12        2.033   5.861   0.264   8.157
   13        2.033   5.861   0.263   8.157
   14        2.033   5.861   0.263   8.157
   15        2.033   5.861   0.264   8.158
   16        2.033   5.861   0.263   8.157
   17        2.032   5.861   0.263   8.157
   18        2.033   5.862   0.265   8.160
   19        2.033   5.863   0.267   8.163
   20        2.033   5.862   0.265   8.159
   21        2.033   5.862   0.265   8.159
   22        2.033   5.861   0.264   8.158
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.266   8.161
   25        2.032   5.860   0.260   8.153
   26        2.032   5.861   0.263   8.157
   27        2.032   5.861   0.262   8.156
   28        2.032   5.861   0.262   8.155
   29        2.032   5.862   0.266   8.161
   30        2.032   5.861   0.263   8.157
   31        2.032   5.862   0.265   8.158
   32        2.033   5.862   0.264   8.158
   33        2.035   5.866   0.280   8.181
   34        2.035   5.866   0.279   8.181
   35        2.035   5.867   0.281   8.184
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.282   8.185
   38        2.036   5.867   0.282   8.186
   39        2.036   5.867   0.283   8.187
   40        2.036   5.867   0.281   8.183
   41        2.035   5.866   0.282   8.184
   42        2.036   5.867   0.289   8.193
   43        2.036   5.868   0.290   8.194
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.292   8.197
   46        2.035   5.867   0.283   8.185
   47        2.035   5.868   0.288   8.192
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.285   8.189
   50        2.036   5.867   0.287   8.190
   51        2.037   5.868   0.292   8.197
   52        2.036   5.867   0.283   8.185
   53        2.037   5.868   0.291   8.196
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.284   8.186
   56        2.037   5.868   0.292   8.197
   57        2.037   5.867   0.291   8.196
   58        2.036   5.867   0.285   8.188
   59        2.037   5.867   0.289   8.193
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.291   8.196
   62        2.037   5.868   0.291   8.196
   63        2.038   5.869   0.296   8.203
   64        2.037   5.867   0.288   8.192
   65        0.330   6.406   5.829  12.566
   66        0.329   6.404   5.824  12.557
   67        0.331   6.407   5.828  12.566
   68        0.330   6.406   5.828  12.564
   69        0.330   6.407   5.828  12.565
   70        0.320   6.391   5.853  12.564
   71        0.330   6.407   5.830  12.568
   72        0.322   6.394   5.854  12.571
   73        0.316   6.381   5.836  12.533
   74        0.329   6.407   5.820  12.556
   75        0.324   6.396   5.848  12.568
   76        0.328   6.403   5.802  12.533
   77        0.330   6.409   5.822  12.561
   78        0.329   6.404   5.800  12.533
   79        0.328   6.403   5.802  12.534
   80        0.330   6.409   5.821  12.561
   81        0.324   6.400   5.846  12.570
   82        0.331   6.410   5.825  12.566
   83        0.331   6.411   5.825  12.567
   84        0.331   6.411   5.825  12.567
   85        0.332   6.412   5.832  12.577
   86        0.335   6.419   5.854  12.608
   87        0.335   6.419   5.855  12.609
   88        0.333   6.414   5.831  12.578
   89        0.336   6.422   5.859  12.617
   90        0.333   6.414   5.832  12.580
   91        0.333   6.414   5.836  12.582
   92        0.336   6.420   5.854  12.610
   93        0.332   6.409   5.854  12.595
   94        0.330   6.407   5.854  12.591
   95        0.327   6.402   5.865  12.594
   96        0.331   6.409   5.856  12.596
   97        0.330   6.407   5.800  12.537
   98        0.319   6.386   5.826  12.531
   99        0.330   6.408   5.800  12.538
  100        0.321   6.391   5.833  12.544
  101        0.331   6.409   5.801  12.540
  102        0.330   6.407   5.801  12.538
  103        0.330   6.408   5.801  12.540
  104        0.330   6.408   5.801  12.540
  105        0.331   6.410   5.826  12.567
  106        0.326   6.403   5.842  12.571
  107        0.331   6.411   5.826  12.568
  108        0.331   6.411   5.826  12.569
  109        0.329   6.404   5.826  12.560
  110        0.323   6.392   5.801  12.516
  111        0.324   6.394   5.801  12.519
  112        0.328   6.403   5.826  12.557
  113        0.323   6.393   5.804  12.520
  114        0.329   6.405   5.829  12.563
  115        0.329   6.405   5.828  12.561
  116        0.325   6.396   5.803  12.523
  117        0.331   6.409   5.857  12.597
  118        0.329   6.404   5.851  12.585
  119        0.332   6.409   5.852  12.592
  120        0.330   6.406   5.860  12.596
  121        0.332   6.410   5.852  12.595
  122        0.332   6.410   5.860  12.601
  123        0.331   6.408   5.858  12.597
  124        0.332   6.410   5.854  12.596
  125        0.333   6.413   5.868  12.614
  126        0.332   6.413   5.867  12.612
  127        0.333   6.415   5.869  12.617
  128        0.332   6.412   5.872  12.616
  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   0.799
  132        0.353   0.446   0.000   0.800
  133        0.353   0.446   0.000   0.799
  134        0.353   0.447   0.000   0.800
  135        0.353   0.446   0.000   0.800
  136        0.353   0.447   0.000   0.800
  137        0.351   0.439   0.000   0.789
  138        0.350   0.438   0.000   0.789
  139        0.351   0.439   0.000   0.790
  140        0.350   0.438   0.000   0.789
  141        0.350   0.438   0.000   0.788
  142        0.350   0.437   0.000   0.787
  143        0.351   0.438   0.000   0.789
  144        0.351   0.439   0.000   0.790
  145        0.353   0.445   0.000   0.797
  146        0.353   0.446   0.000   0.800
  147        0.353   0.445   0.000   0.798
  148        0.353   0.446   0.000   0.799
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.353   0.444   0.000   0.796
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.447   0.000   0.800
  155        0.353   0.447   0.000   0.800
  156        0.353   0.446   0.000   0.800
  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   3.414   0.000   4.962
  161        1.548   3.415   0.000   4.963
  162        1.548   3.414   0.000   4.962
  163        1.548   3.416   0.000   4.964
  164        1.548   3.415   0.000   4.963
  165        1.548   3.417   0.000   4.964
  166        1.548   3.417   0.000   4.965
  167        1.553   3.427   0.000   4.980
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.979
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.570   3.444   0.000   5.014
  176        1.570   3.446   0.000   5.017
  177        1.570   3.446   0.000   5.016
  178        1.570   3.447   0.000   5.017
  179        1.570   3.447   0.000   5.016
  180        1.570   3.447   0.000   5.017
  181        1.569   3.448   0.000   5.018
  182        1.571   3.446   0.000   5.017
  183        1.557   3.517   0.000   5.074
  184        1.558   3.520   0.000   5.078
  185        1.557   3.520   0.000   5.077
  186        1.558   3.521   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   3.452   0.000   5.013
  192        1.561   3.447   0.000   5.008
  193        1.562   3.451   0.000   5.013
  194        1.562   3.450   0.000   5.012
  195        1.562   3.452   0.000   5.013
  196        1.562   3.450   0.000   5.012
  197        1.562   3.453   0.000   5.014
  198        1.562   3.450   0.000   5.011
  199        1.556   3.518   0.000   5.074
  200        1.556   3.513   0.000   5.070
  201        1.557   3.517   0.000   5.074
  202        1.556   3.516   0.000   5.072
  203        1.557   3.518   0.000   5.074
  204        1.556   3.516   0.000   5.072
  205        1.556   3.517   0.000   5.074
  206        1.557   3.517   0.000   5.073
  207        1.558   3.520   0.000   5.077
  208        1.557   3.518   0.000   5.075
  209        1.558   3.518   0.000   5.076
  210        1.558   3.521   0.000   5.079
  211        1.558   3.521   0.000   5.079
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.081
  214        1.558   3.520   0.000   5.078
  215        1.570   3.476   0.000   5.046
  216        1.557   3.520   0.000   5.077
  217        1.570   3.476   0.000   5.046
  218        1.557   3.521   0.000   5.078
  219        1.557   3.522   0.000   5.079
  220        1.557   3.522   0.000   5.079
  221        1.557   3.523   0.000   5.080
  222        1.557   3.521   0.000   5.078
  223        1.556   3.516   0.000   5.072
  224        1.556   3.515   0.000   5.071
  225        1.556   3.516   0.000   5.072
  226        1.556   3.515   0.000   5.071
  227        1.556   3.514   0.000   5.070
  228        1.556   3.514   0.000   5.070
  229        1.556   3.513   0.000   5.070
  230        1.556   3.515   0.000   5.071
  231        1.556   3.517   0.000   5.073
  232        1.557   3.518   0.000   5.074
  233        1.557   3.518   0.000   5.075
  234        1.556   3.516   0.000   5.073
  235        1.569   3.475   0.000   5.044
  236        1.556   3.515   0.000   5.072
  237        1.569   3.476   0.000   5.044
  238        1.557   3.517   0.000   5.074
  239        1.570   3.446   0.000   5.016
  240        1.563   3.453   0.000   5.016
  241        1.563   3.454   0.000   5.017
  242        1.571   3.447   0.000   5.017
  243        1.563   3.454   0.000   5.017
  244        1.571   3.447   0.000   5.018
  245        1.570   3.447   0.000   5.018
  246        1.563   3.455   0.000   5.018
  247        1.557   3.524   0.000   5.081
  248        1.557   3.523   0.000   5.080
  249        1.557   3.525   0.000   5.082
  250        1.557   3.523   0.000   5.080
  251        1.558   3.524   0.000   5.082
  252        1.557   3.522   0.000   5.079
  253        1.557   3.524   0.000   5.081
  254        1.557   3.523   0.000   5.080
  255        1.567   3.445   0.000   5.012
  256        1.561   3.452   0.000   5.013
  257        1.561   3.452   0.000   5.014
  258        1.567   3.444   0.000   5.011
  259        1.561   3.453   0.000   5.014
  260        1.567   3.445   0.000   5.012
  261        1.567   3.449   0.000   5.016
  262        1.561   3.452   0.000   5.014
  263        1.556   3.518   0.000   5.074
  264        1.556   3.517   0.000   5.073
  265        1.556   3.518   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.073
  268        1.557   3.518   0.000   5.075
  269        1.557   3.518   0.000   5.075
  270        1.557   3.518   0.000   5.074
  271        1.557   3.522   0.000   5.079
  272        1.557   3.523   0.000   5.079
  273        1.557   3.521   0.000   5.078
  274        1.557   3.523   0.000   5.080
  275        1.557   3.522   0.000   5.079
  276        1.557   3.523   0.000   5.080
  277        1.557   3.522   0.000   5.079
  278        1.557   3.522   0.000   5.079
  279        1.562   3.448   0.000   5.010
  280        1.557   3.454   0.000   5.011
  281        1.557   3.454   0.000   5.011
  282        1.562   3.447   0.000   5.010
  283        1.557   3.455   0.000   5.012
  284        1.562   3.449   0.000   5.011
  285        1.563   3.451   0.000   5.013
  286        1.557   3.456   0.000   5.013
  287        1.568   3.439   0.000   5.007
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.440   0.000   5.008
  291        1.567   3.438   0.000   5.006
  292        1.568   3.440   0.000   5.008
  293        1.567   3.438   0.000   5.006
  294        1.568   3.439   0.000   5.008
  295        1.556   3.511   0.000   5.067
  296        1.557   3.512   0.000   5.069
  297        1.556   3.511   0.000   5.067
  298        1.557   3.513   0.000   5.070
  299        1.557   3.511   0.000   5.068
  300        1.557   3.513   0.000   5.070
  301        1.557   3.512   0.000   5.069
  302        1.557   3.513   0.000   5.069
  303        1.557   3.521   0.000   5.078
  304        1.557   3.522   0.000   5.079
  305        1.557   3.521   0.000   5.078
  306        1.557   3.523   0.000   5.080
  307        1.557   3.525   0.000   5.082
  308        1.557   3.524   0.000   5.081
  309        1.557   3.526   0.000   5.083
  310        1.557   3.522   0.000   5.079
  311        1.557   3.453   0.000   5.010
  312        1.557   3.450   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.454   0.000   5.010
  317        1.557   3.455   0.000   5.011
  318        1.557   3.452   0.000   5.008
  319        1.568   3.444   0.000   5.011
  320        1.569   3.441   0.000   5.010
  321        1.568   3.445   0.000   5.014
  322        1.568   3.441   0.000   5.009
  323        1.569   3.441   0.000   5.010
  324        1.568   3.441   0.000   5.010
  325        1.568   3.442   0.000   5.010
  326        1.569   3.442   0.000   5.011
  327        1.557   3.512   0.000   5.069
  328        1.557   3.509   0.000   5.066
  329        1.557   3.513   0.000   5.070
  330        1.557   3.510   0.000   5.067
  331        1.557   3.512   0.000   5.070
  332        1.557   3.513   0.000   5.070
  333        1.557   3.512   0.000   5.069
  334        1.557   3.514   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.522   0.000   5.080
  337        1.570   3.480   0.000   5.050
  338        1.557   3.523   0.000   5.080
  339        1.557   3.522   0.000   5.080
  340        1.557   3.522   0.000   5.079
  341        1.557   3.523   0.000   5.080
  342        1.557   3.523   0.000   5.080
  343        1.552   3.512   0.000   5.063
  344        1.552   3.510   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.063
  347        1.552   3.511   0.000   5.062
  348        1.551   3.510   0.000   5.061
  349        1.552   3.514   0.000   5.065
  350        1.552   3.513   0.000   5.065
  351        1.557   3.510   0.000   5.067
  352        1.556   3.507   0.000   5.064
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.510   0.000   5.067
  357        1.557   3.510   0.000   5.068
  358        1.557   3.509   0.000   5.067
  359        1.557   3.512   0.000   5.069
  360        1.557   3.513   0.000   5.070
  361        1.557   3.513   0.000   5.070
  362        1.557   3.512   0.000   5.069
  363        1.569   3.469   0.000   5.039
  364        1.557   3.512   0.000   5.069
  365        1.569   3.470   0.000   5.040
  366        1.557   3.513   0.000   5.070
  367        2.262   6.289   2.006  10.556
  368        2.262   6.290   2.009  10.561
--------------------------------------------------
tot        475.4881538.298 393.3172407.103
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.001  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.003
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.000  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.002
   19        0.000   0.000   0.001   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.002
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.001   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.006
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.000  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.009  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.009  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.713   3.797
   66        0.014   0.069   3.721   3.805
   67        0.014   0.070   3.716   3.799
   68        0.014   0.070   3.716   3.800
   69        0.014   0.070   3.716   3.800
   70        0.016   0.066   3.648   3.729
   71        0.014   0.070   3.712   3.796
   72        0.016   0.067   3.646   3.729
   73        0.019   0.071   3.726   3.817
   74        0.015   0.071   3.740   3.825
   75        0.017   0.068   3.666   3.750
   76        0.017   0.076   3.814   3.907
   77        0.015   0.071   3.736   3.822
   78        0.017   0.076   3.818   3.911
   79        0.017   0.076   3.814   3.908
   80        0.015   0.071   3.737   3.823
   81        0.016   0.068   3.674   3.758
   82        0.014   0.070   3.730   3.815
   83        0.014   0.070   3.731   3.815
   84        0.014   0.071   3.731   3.815
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.627   3.705
   87        0.012   0.066   3.630   3.708
   88        0.016   0.073   3.720   3.809
   89        0.012   0.066   3.619   3.698
   90        0.016   0.073   3.718   3.807
   91        0.015   0.073   3.710   3.798
   92        0.012   0.066   3.625   3.703
   93        0.015   0.068   3.618   3.701
   94        0.015   0.068   3.614   3.697
   95        0.016   0.066   3.571   3.653
   96        0.015   0.068   3.610   3.693
   97       -0.017  -0.078  -3.821  -3.917
   98       -0.020  -0.073  -3.746  -3.839
   99       -0.017  -0.078  -3.822  -3.918
  100       -0.019  -0.074  -3.739  -3.832
  101       -0.017  -0.078  -3.823  -3.918
  102       -0.017  -0.078  -3.821  -3.916
  103       -0.017  -0.078  -3.821  -3.916
  104       -0.017  -0.078  -3.822  -3.917
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.068  -3.686  -3.771
  107       -0.014  -0.070  -3.725  -3.809
  108       -0.014  -0.070  -3.723  -3.808
  109       -0.015  -0.070  -3.718  -3.803
  110       -0.019  -0.076  -3.811  -3.906
  111       -0.019  -0.077  -3.813  -3.908
  112       -0.015  -0.070  -3.715  -3.800
  113       -0.019  -0.076  -3.806  -3.901
  114       -0.015  -0.070  -3.713  -3.798
  115       -0.015  -0.071  -3.715  -3.801
  116       -0.019  -0.077  -3.812  -3.908
  117       -0.015  -0.067  -3.605  -3.687
  118       -0.015  -0.067  -3.621  -3.703
  119       -0.015  -0.068  -3.627  -3.710
  120       -0.015  -0.067  -3.595  -3.677
  121       -0.015  -0.068  -3.626  -3.709
  122       -0.015  -0.067  -3.597  -3.680
  123       -0.015  -0.067  -3.601  -3.683
  124       -0.015  -0.068  -3.617  -3.700
  125       -0.012  -0.063  -3.551  -3.626
  126       -0.012  -0.063  -3.553  -3.629
  127       -0.012  -0.063  -3.551  -3.627
  128       -0.013  -0.063  -3.534  -3.610
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.001
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.001   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.001
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.001
  151        0.001   0.001   0.000   0.001
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.001
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.001
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.014   0.000   0.014
  176       -0.000   0.013   0.000   0.013
  177        0.000   0.020   0.000   0.020
  178       -0.000   0.007   0.000   0.007
  179       -0.000   0.016   0.000   0.016
  180       -0.000   0.009   0.000   0.009
  181       -0.001   0.011   0.000   0.011
  182       -0.000   0.019   0.000   0.019
  183       -0.006  -0.160   0.000  -0.167
  184       -0.007  -0.170   0.000  -0.177
  185       -0.006  -0.161   0.000  -0.167
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.168   0.000  -0.175
  188       -0.007  -0.169   0.000  -0.177
  189       -0.007  -0.168   0.000  -0.175
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.317
  192       -0.012  -0.304   0.000  -0.316
  193       -0.013  -0.308   0.000  -0.321
  194       -0.012  -0.300   0.000  -0.312
  195       -0.013  -0.309   0.000  -0.321
  196       -0.012  -0.307   0.000  -0.319
  197       -0.012  -0.305   0.000  -0.317
  198       -0.012  -0.311   0.000  -0.323
  199        0.007   0.158   0.000   0.165
  200        0.007   0.160   0.000   0.167
  201        0.007   0.161   0.000   0.168
  202        0.007   0.158   0.000   0.165
  203        0.007   0.161   0.000   0.168
  204        0.006   0.156   0.000   0.162
  205        0.007   0.158   0.000   0.165
  206        0.006   0.160   0.000   0.166
  207        0.007   0.168   0.000   0.175
  208        0.007   0.164   0.000   0.170
  209        0.006   0.165   0.000   0.171
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.176   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.164   0.000   0.171
  215        0.006   0.096   0.000   0.102
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.090   0.000  -0.096
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.152   0.000  -0.158
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.154   0.000  -0.161
  224        0.006   0.150   0.000   0.157
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.155   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.153   0.000  -0.159
  229       -0.007  -0.161   0.000  -0.167
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.159
  232        0.006   0.160   0.000   0.166
  233        0.006   0.158   0.000   0.165
  234        0.006   0.153   0.000   0.159
  235        0.006   0.092   0.000   0.097
  236        0.006   0.154   0.000   0.160
  237        0.006   0.090   0.000   0.096
  238        0.006   0.160   0.000   0.166
  239       -0.000  -0.007   0.000  -0.007
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242        0.000  -0.004   0.000  -0.004
  243       -0.013  -0.318   0.000  -0.331
  244       -0.000  -0.005   0.000  -0.005
  245       -0.000  -0.006   0.000  -0.006
  246       -0.013  -0.319   0.000  -0.332
  247        0.007   0.154   0.000   0.161
  248        0.006   0.152   0.000   0.158
  249        0.006   0.148   0.000   0.154
  250        0.007   0.160   0.000   0.166
  251        0.006   0.155   0.000   0.161
  252        0.007   0.160   0.000   0.167
  253        0.007   0.160   0.000   0.166
  254        0.006   0.153   0.000   0.160
  255        0.000   0.008   0.000   0.008
  256        0.013   0.304   0.000   0.316
  257        0.012   0.303   0.000   0.316
  258        0.000   0.004   0.000   0.005
  259        0.012   0.292   0.000   0.304
  260        0.000   0.000   0.000   0.000
  261        0.000   0.004   0.000   0.004
  262        0.012   0.303   0.000   0.315
  263       -0.007  -0.159   0.000  -0.166
  264       -0.006  -0.151   0.000  -0.157
  265       -0.006  -0.148   0.000  -0.154
  266       -0.007  -0.161   0.000  -0.167
  267       -0.006  -0.151   0.000  -0.158
  268       -0.007  -0.163   0.000  -0.170
  269       -0.007  -0.160   0.000  -0.167
  270       -0.006  -0.154   0.000  -0.160
  271        0.007   0.160   0.000   0.167
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.155   0.000  -0.161
  276        0.007   0.159   0.000   0.166
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.155   0.000  -0.161
  279        0.001   0.023   0.000   0.024
  280        0.013   0.306   0.000   0.318
  281        0.013   0.305   0.000   0.318
  282        0.001   0.024   0.000   0.024
  283        0.012   0.295   0.000   0.307
  284        0.001   0.025   0.000   0.025
  285        0.000   0.028   0.000   0.028
  286        0.013   0.301   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.014   0.000   0.014
  289        0.000   0.013   0.000   0.013
  290       -0.001  -0.006   0.000  -0.007
  291       -0.000   0.019   0.000   0.019
  292       -0.001  -0.011   0.000  -0.012
  293       -0.001  -0.040   0.000  -0.041
  294        0.000   0.015   0.000   0.015
  295        0.005   0.142   0.000   0.147
  296        0.006   0.157   0.000   0.164
  297        0.006   0.149   0.000   0.154
  298        0.006   0.160   0.000   0.166
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.159   0.000   0.165
  302        0.006   0.157   0.000   0.164
  303        0.006   0.153   0.000   0.159
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.152   0.000   0.158
  307        0.006   0.144   0.000   0.150
  308        0.006   0.151   0.000   0.157
  309        0.006   0.147   0.000   0.153
  310        0.006   0.147   0.000   0.153
  311       -0.012  -0.297   0.000  -0.309
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.292   0.000  -0.304
  317       -0.012  -0.294   0.000  -0.306
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.004   0.000   0.004
  320        0.001   0.012   0.000   0.013
  321        0.001   0.018   0.000   0.019
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.009   0.000   0.010
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.003   0.000  -0.003
  326        0.001   0.013   0.000   0.014
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.157   0.000  -0.164
  329       -0.007  -0.162   0.000  -0.168
  330       -0.006  -0.148   0.000  -0.154
  331       -0.006  -0.161   0.000  -0.167
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.161   0.000  -0.168
  335       -0.006  -0.082   0.000  -0.088
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.163
  339       -0.007  -0.162   0.000  -0.169
  340       -0.006  -0.156   0.000  -0.163
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.162   0.000  -0.169
  343        0.005   0.138   0.000   0.144
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.156
  346        0.005   0.138   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.138   0.000   0.143
  349        0.005   0.135   0.000   0.140
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.162   0.000  -0.168
  353       -0.007  -0.165   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.168   0.000  -0.175
  356       -0.007  -0.168   0.000  -0.174
  357       -0.007  -0.166   0.000  -0.172
  358       -0.007  -0.169   0.000  -0.176
  359        0.007   0.158   0.000   0.165
  360        0.007   0.160   0.000   0.166
  361        0.007   0.158   0.000   0.165
  362        0.007   0.159   0.000   0.166
  363        0.006   0.092   0.000   0.098
  364        0.007   0.159   0.000   0.166
  365        0.006   0.087   0.000   0.093
  366        0.007   0.159   0.000   0.166
  367        0.003   0.005   0.047   0.054
  368       -0.000  -0.000  -0.003  -0.003
--------------------------------------------------
tot         -0.001   0.010  -0.148  -0.139
 
    FORLOC:  cpu time    0.4719: real time    0.4727
    FORNL :  cpu time  764.6278: real time  764.3611
    STRESS:  cpu time  911.4844: real time  911.1811
    FORCOR:  cpu time    1.3308: real time    1.3348
    OFIELD:  cpu time    0.0010: real time    0.0024

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9107.88053  9107.88053  9107.88053
  Ewald  -56401.51329-56534.66317-57130.58041  -734.83008  -504.29327  -726.75027
  Hartree 41581.25107 41515.57644 40984.09543  -422.03226  -408.92098  -498.67978
  E(xc)  -15303.75796-15304.78361-15304.21782    -1.13438    -0.59361    -0.98542
  Local  -27317.87514-27118.96428-26006.08535  1146.71502   917.63075  1222.56926
  n-local -8773.55463 -8777.74105 -8773.98864     0.48306     2.81970     1.78551
  augment 12414.79205 12412.45149 12420.00599     1.02579    -1.68175    -1.58279
  Kinetic 44692.06752 44699.28481 44701.64770     9.97690    -6.29260     3.43124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.70985    -0.95885    -1.24258     0.20404    -1.33176    -0.21227
  in kB      -0.19592    -0.26464    -0.34295     0.05632    -0.36756    -0.05859
  external pressure =       -0.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5805.04
      direct lattice vectors                 reciprocal lattice vectors
    17.985850156 -0.077079597 -0.100775989     0.055602062  0.000242170  0.000314435
    -0.077358548 17.934117797 -0.132990146     0.000241300  0.055763755  0.000414250
    -0.101203470 -0.133267992 17.998643966     0.000313104  0.000413389  0.055564563

  length of vectors
    17.986297643 17.934777721 17.999421855     0.055603478  0.055765816  0.055566982


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.622E+02 0.106E+03   -.157E+03 -.616E+02 -.105E+03   -.214E+01 -.673E+00 -.422E+00
   0.155E+03 0.544E+02 0.985E+02   -.153E+03 -.540E+02 -.965E+02   -.191E+01 -.371E+00 -.208E+01
   0.155E+03 0.594E+02 0.110E+03   -.153E+03 -.589E+02 -.108E+03   -.174E+01 -.443E+00 -.208E+01
   0.159E+03 0.663E+02 0.932E+02   -.157E+03 -.655E+02 -.927E+02   -.222E+01 -.795E+00 -.447E+00
   0.148E+03 0.554E+02 0.127E+03   -.146E+03 -.553E+02 -.125E+03   -.176E+01 -.122E+00 -.239E+01
   0.154E+03 0.681E+02 0.728E+02   -.152E+03 -.672E+02 -.721E+02   -.250E+01 -.880E+00 -.754E+00
   0.153E+03 0.645E+02 0.124E+03   -.150E+03 -.639E+02 -.123E+03   -.221E+01 -.522E+00 -.477E+00
   0.148E+03 0.693E+02 0.736E+02   -.146E+03 -.686E+02 -.713E+02   -.204E+01 -.657E+00 -.232E+01
   -.755E+02 -.634E+02 0.159E+03   0.740E+02 0.618E+02 -.157E+03   0.141E+01 0.164E+01 -.238E+01
   -.713E+02 -.670E+02 0.959E+02   0.698E+02 0.652E+02 -.935E+02   0.157E+01 0.177E+01 -.242E+01
   -.777E+02 -.677E+02 0.156E+03   0.762E+02 0.662E+02 -.153E+03   0.146E+01 0.159E+01 -.223E+01
   -.743E+02 -.846E+02 0.985E+02   0.728E+02 0.828E+02 -.960E+02   0.150E+01 0.182E+01 -.253E+01
   -.962E+02 -.635E+02 0.137E+03   0.948E+02 0.618E+02 -.135E+03   0.149E+01 0.165E+01 -.226E+01
   -.100E+03 -.638E+02 0.125E+03   0.987E+02 0.621E+02 -.122E+03   0.149E+01 0.165E+01 -.239E+01
   -.952E+02 -.699E+02 0.141E+03   0.937E+02 0.682E+02 -.139E+03   0.145E+01 0.172E+01 -.241E+01
   -.968E+02 -.668E+02 0.122E+03   0.953E+02 0.652E+02 -.120E+03   0.149E+01 0.161E+01 -.227E+01
   -.978E+02 0.163E+03 -.109E+03   0.965E+02 -.161E+03 0.108E+03   0.125E+01 -.183E+01 0.133E+01
   -.121E+03 0.125E+03 -.684E+02   0.120E+03 -.123E+03 0.672E+02   0.107E+01 -.227E+01 0.124E+01
   -.937E+02 0.173E+03 -.105E+03   0.924E+02 -.171E+03 0.104E+03   0.123E+01 -.180E+01 0.109E+01
   -.123E+03 0.132E+03 -.698E+02   0.122E+03 -.130E+03 0.684E+02   0.116E+01 -.235E+01 0.136E+01
   -.141E+03 0.127E+03 -.826E+02   0.139E+03 -.125E+03 0.814E+02   0.113E+01 -.228E+01 0.119E+01
   -.135E+03 0.130E+03 -.768E+02   0.133E+03 -.128E+03 0.755E+02   0.116E+01 -.233E+01 0.132E+01
   -.145E+03 0.134E+03 -.850E+02   0.144E+03 -.132E+03 0.837E+02   0.112E+01 -.234E+01 0.129E+01
   -.134E+03 0.129E+03 -.738E+02   0.133E+03 -.126E+03 0.725E+02   0.115E+01 -.231E+01 0.121E+01
   0.169E+03 -.411E+02 -.138E+03   -.167E+03 0.395E+02 0.137E+03   -.200E+01 0.161E+01 0.114E+01
   0.163E+03 -.359E+02 -.129E+03   -.161E+03 0.344E+02 0.128E+03   -.199E+01 0.151E+01 0.121E+01
   0.170E+03 -.440E+02 -.139E+03   -.168E+03 0.425E+02 0.138E+03   -.194E+01 0.158E+01 0.118E+01
   0.167E+03 -.445E+02 -.130E+03   -.165E+03 0.429E+02 0.128E+03   -.203E+01 0.161E+01 0.117E+01
   0.140E+03 -.603E+02 -.162E+03   -.138E+03 0.593E+02 0.161E+03   -.211E+01 0.101E+01 0.102E+01
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   -.273E+03 0.408E+01 0.377E+02   0.284E+03 -.314E+01 -.379E+02   -.109E+02 -.915E+00 0.220E+00
   -.291E+03 0.521E+01 0.294E+02   0.302E+03 -.433E+01 -.296E+02   -.107E+02 -.885E+00 0.211E+00
   -.282E+03 0.214E+01 0.354E+02   0.293E+03 -.116E+01 -.356E+02   -.108E+02 -.939E+00 0.223E+00
   -.294E+03 0.478E+01 0.286E+02   0.305E+03 -.372E+01 -.289E+02   -.109E+02 -.102E+01 0.273E+00
   -.283E+03 0.391E+01 0.353E+02   0.294E+03 -.295E+01 -.354E+02   -.108E+02 -.921E+00 0.102E+00
   -.135E+03 0.158E+03 0.102E+03   0.146E+03 -.157E+03 -.987E+02   -.112E+02 -.137E+01 -.326E+01
   -.128E+03 0.155E+03 0.776E+02   0.139E+03 -.154E+03 -.742E+02   -.109E+02 -.168E+01 -.341E+01
   -.134E+03 0.155E+03 0.993E+02   0.145E+03 -.154E+03 -.959E+02   -.110E+02 -.146E+01 -.342E+01
   -.131E+03 0.147E+03 0.807E+02   0.143E+03 -.145E+03 -.773E+02   -.111E+02 -.151E+01 -.337E+01
   -.149E+03 0.158E+03 0.970E+02   0.160E+03 -.157E+03 -.935E+02   -.111E+02 -.142E+01 -.343E+01
   -.157E+03 0.155E+03 0.866E+02   0.168E+03 -.154E+03 -.833E+02   -.112E+02 -.168E+01 -.327E+01
   -.152E+03 0.154E+03 0.101E+03   0.163E+03 -.153E+03 -.976E+02   -.113E+02 -.140E+01 -.324E+01
   -.154E+03 0.154E+03 0.840E+02   0.165E+03 -.152E+03 -.805E+02   -.110E+02 -.166E+01 -.347E+01
   0.503E+02 0.169E+03 0.687E+01   -.544E+02 -.178E+03 -.551E+01   0.409E+01 0.854E+01 -.132E+01
   -.940E+02 0.672E+02 0.148E+03   0.901E+02 -.767E+02 -.148E+03   0.391E+01 0.947E+01 -.349E+00
   0.511E+02 0.168E+03 0.899E+01   -.554E+02 -.176E+03 -.761E+01   0.432E+01 0.858E+01 -.137E+01
   -.957E+02 0.678E+02 0.147E+03   0.918E+02 -.773E+02 -.147E+03   0.387E+01 0.942E+01 -.256E+00
   -.105E+03 0.671E+02 0.140E+03   0.101E+03 -.765E+02 -.140E+03   0.399E+01 0.946E+01 -.316E+00
   -.101E+03 0.687E+02 0.144E+03   0.973E+02 -.781E+02 -.144E+03   0.392E+01 0.947E+01 -.238E+00
   -.107E+03 0.676E+02 0.140E+03   0.103E+03 -.770E+02 -.140E+03   0.393E+01 0.941E+01 -.157E+00
   -.101E+03 0.657E+02 0.145E+03   0.971E+02 -.752E+02 -.144E+03   0.395E+01 0.945E+01 -.323E+00
   0.128E+03 0.571E+02 -.106E+03   -.125E+03 -.660E+02 0.105E+03   -.302E+01 0.886E+01 0.993E+00
   0.126E+03 0.573E+02 -.116E+03   -.123E+03 -.663E+02 0.115E+03   -.288E+01 0.902E+01 0.106E+01
   0.128E+03 0.577E+02 -.108E+03   -.126E+03 -.667E+02 0.107E+03   -.288E+01 0.899E+01 0.968E+00
   0.129E+03 0.575E+02 -.115E+03   -.126E+03 -.663E+02 0.113E+03   -.300E+01 0.879E+01 0.106E+01
   0.124E+03 0.592E+02 -.946E+02   -.121E+03 -.683E+02 0.936E+02   -.303E+01 0.910E+01 0.106E+01
   0.127E+03 0.648E+02 -.144E+03   -.124E+03 -.737E+02 0.143E+03   -.232E+01 0.892E+01 0.955E+00
   0.124E+03 0.548E+02 -.912E+02   -.121E+03 -.637E+02 0.901E+02   -.326E+01 0.888E+01 0.109E+01
   0.126E+03 0.647E+02 -.148E+03   -.124E+03 -.737E+02 0.147E+03   -.202E+01 0.905E+01 0.105E+01
   -.972E+02 -.117E+03 -.916E+02   0.952E+02 0.128E+03 0.903E+02   0.202E+01 -.113E+02 0.122E+01
   -.944E+02 -.123E+03 -.143E+03   0.932E+02 0.134E+03 0.141E+03   0.118E+01 -.113E+02 0.163E+01
   -.959E+02 -.119E+03 -.913E+02   0.937E+02 0.131E+03 0.901E+02   0.218E+01 -.114E+02 0.121E+01
   -.988E+02 -.128E+03 -.144E+03   0.977E+02 0.139E+03 0.142E+03   0.109E+01 -.112E+02 0.160E+01
   -.106E+03 -.117E+03 -.106E+03   0.104E+03 0.128E+03 0.105E+03   0.202E+01 -.114E+02 0.107E+01
   -.109E+03 -.118E+03 -.116E+03   0.108E+03 0.130E+03 0.115E+03   0.191E+01 -.112E+02 0.105E+01
   -.107E+03 -.120E+03 -.104E+03   0.105E+03 0.131E+03 0.103E+03   0.198E+01 -.112E+02 0.113E+01
   -.107E+03 -.119E+03 -.115E+03   0.105E+03 0.131E+03 0.114E+03   0.199E+01 -.113E+02 0.109E+01
   0.117E+03 -.118E+03 0.115E+03   -.114E+03 0.129E+03 -.114E+03   -.299E+01 -.110E+02 -.116E+01
   0.115E+03 -.118E+03 0.123E+03   -.112E+03 0.129E+03 -.122E+03   -.303E+01 -.110E+02 -.112E+01
   0.120E+03 -.118E+03 0.116E+03   -.116E+03 0.129E+03 -.115E+03   -.306E+01 -.110E+02 -.118E+01
   0.117E+03 -.120E+03 0.121E+03   -.114E+03 0.131E+03 -.120E+03   -.299E+01 -.110E+02 -.110E+01
   -.246E+02 -.218E+03 -.154E+02   0.281E+02 0.228E+03 0.173E+02   -.346E+01 -.100E+02 -.186E+01
   0.116E+03 -.117E+03 0.125E+03   -.113E+03 0.128E+03 -.124E+03   -.298E+01 -.110E+02 -.112E+01
   -.252E+02 -.225E+03 -.162E+02   0.285E+02 0.236E+03 0.183E+02   -.335E+01 -.101E+02 -.201E+01
   0.115E+03 -.119E+03 0.124E+03   -.112E+03 0.130E+03 -.123E+03   -.307E+01 -.110E+02 -.121E+01
   0.357E+02 -.275E+02 -.479E+01   -.358E+02 0.275E+02 0.487E+01   0.115E+00 -.726E-01 -.666E-01
   0.328E+02 -.365E+02 0.694E+00   -.329E+02 0.365E+02 -.552E+00   0.167E+00 -.779E-01 -.120E+00
 -----------------------------------------------------------------------------------------------
   0.646E+02 0.320E+02 0.293E+02   -.182E-11 -.144E-11 -.122E-11   -.646E+02 -.320E+02 -.294E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34463      1.40417      1.35875        -0.003314     -0.002706     -0.003366
      1.28258      1.33474     10.37238         0.002814     -0.000098     -0.038973
      1.30099     10.37262      1.29493        -0.005364     -0.004295     -0.002703
      1.25319     10.30537     10.29874        -0.000828     -0.002552     -0.001471
     10.34352      1.35986      1.29493        -0.010258     -0.013448     -0.003697
     10.30028      1.29385     10.32740        -0.041750      0.016922     -0.007986
     10.30337     10.32842      1.22438         0.029294     -0.009935     -0.001097
     10.25124     10.26727     10.26117        -0.010811     -0.000549     -0.021895
      7.64147      7.65219      1.27367        -0.018751      0.001147     -0.008202
      7.60122      7.59443     10.31773        -0.010500     -0.035382      0.000892
      7.60807     16.62023      1.20919        -0.003584      0.006550     -0.005091
      7.55689     16.54059     10.24658        -0.005426      0.006594      0.005040
     16.64370      7.61414      1.24126         0.016736     -0.007920      0.003553
     16.59106      7.54345     10.24996         0.009390      0.000955      0.009363
     16.60258     16.56986      1.17440         0.000667      0.011276     -0.002217
     16.55861     16.50932     10.18383         0.019900      0.008561      0.006556
      7.66458      1.22580      7.60877        -0.044400      0.023457      0.035829
      7.64927      1.22928     16.60791        -0.007731      0.010572     -0.015400
      7.63549     10.19834      7.54654        -0.032183     -0.010808      0.013825
      7.60828     10.19622     16.54173        -0.023591      0.011506     -0.006382
     16.69660      1.25723      7.55551         0.009402      0.005153      0.000367
     16.63916      1.19091     16.55845        -0.007680      0.002179      0.002054
     16.65099     10.22414      7.49123         0.004510      0.017493      0.014734
     16.60479     10.15627     16.48987         0.010846      0.009786     -0.015050
      1.33596      7.60518      7.68851         0.027295     -0.017061      0.018698
      1.28902      7.53460     16.69057         0.014147     -0.007931     -0.001439
      1.29493     16.56434      7.62074         0.012429     -0.001850      0.016589
      1.25569     16.50116     16.62441         0.012221     -0.001808      0.010593
     10.37056      7.64048      7.64491         0.014918     -0.005245      0.029332
     10.29354      7.49851     16.64296         0.007108     -0.017487     -0.003584
     10.33493     16.59755      7.58347         0.026086      0.029783      0.019718
     10.24899     16.45801     16.57223         0.006528     -0.005803     -0.001916
      5.71695      5.79816      5.77594        -0.009457      0.003647      0.039638
      5.73002      5.71520     14.79111         0.012383      0.007645     -0.026484
      5.66622     14.76317      5.71417        -0.013756      0.027257     -0.001160
      5.69614     14.67169     14.72624         0.008113      0.001092     -0.008559
     14.78006      5.74707      5.73289         0.020945     -0.002321     -0.002979
     14.72892      5.67046     14.74348         0.012138     -0.003981     -0.020930
     14.74737     14.70144      5.67158         0.015314      0.012994      0.008020
     14.68548     14.63943     14.67133         0.013564      0.016705     -0.021188
      3.04971      3.11973      5.77648        -0.002331      0.006261      0.028931
      3.00587      3.05698     14.78255         0.001976      0.021759      0.000408
      3.01039     12.09273      5.70943        -0.007797      0.009742      0.017986
      2.97027     12.02875     14.71676        -0.003406      0.001104     -0.000845
     12.13659      3.06511      5.71941         0.012522     -0.004694      0.030163
     12.01261      3.01984     14.73374        -0.006064      0.005288     -0.003640
     12.09552     12.03459      5.65578         0.013072     -0.007955      0.024229
     11.97126     11.98937     14.66530        -0.011748      0.020914     -0.005530
      3.11381      5.72581      3.02849         0.009572      0.004098     -0.002367
      3.06674      5.66486     12.05085         0.021627     -0.008058     -0.023185
      3.07586     14.69308      2.96912         0.000479     -0.001536     -0.016313
      3.03171     14.61956     11.97605         0.014071      0.001188     -0.006404
     12.13833      5.68996      2.98713         0.002806     -0.027251     -0.007635
     12.08234      5.63139     12.00535         0.001585      0.005378      0.005994
     12.09879     14.64851      2.91480         0.011802      0.012381     -0.004266
     12.03805     14.59541     11.94213         0.006311     -0.002234      0.003264
      5.80890      3.06205      3.13291         0.010799      0.014910      0.013306
      5.76443      2.97740     12.17160         0.017155      0.000056     -0.005219
      5.77033     12.02800      3.07656         0.014306      0.009493      0.008992
      5.72725     11.95916     12.09613         0.003237     -0.012834      0.025045
     14.81787      3.01645      3.09180         0.034353     -0.012406      0.004653
     14.76041      2.95577     12.09610         0.006784      0.014778      0.021324
     14.77767     11.99044      3.02148         0.027836      0.012483     -0.003631
     14.72024     11.91894     12.03709         0.018118     -0.004779      0.020411
      2.07379      4.30663     17.94992         0.008154     -0.019018     -0.026756
      2.11568      4.37677      8.94942         0.035146     -0.027324      0.007582
      2.03484     13.27264     17.88172         0.012232      0.021232     -0.035148
      2.08379     13.34004      8.88473         0.002143      0.024938      0.017682
     11.07431      4.27138     17.89849        -0.017172     -0.043930     -0.037652
     11.16498      4.31640      8.94555        -0.021139      0.001846      0.019876
     11.03677     13.22888     17.83354        -0.041286      0.058037     -0.036360
     11.12291     13.27726      8.87790        -0.015122      0.059652      0.026704
      8.93598      2.12696      4.31254         0.024661     -0.017591      0.011800
      8.90947      2.08730     13.37270         0.006613     -0.001760     -0.025024
      8.91125     11.08223      4.24434        -0.030816      0.024021      0.017431
      8.85727     11.06946     13.30875        -0.003087     -0.006475     -0.015198
     17.94225      2.11684      4.30743         0.019839     -0.018806      0.031533
     17.88007      2.06302     13.32457        -0.002912     -0.028922     -0.021182
     17.88837     11.09733      4.25064         0.038635     -0.003296      0.019742
     17.85290     11.02095     13.24927         0.023266     -0.007759     -0.009994
      8.97488      6.67233      4.35000        -0.051233     -0.042172      0.028647
      8.85978     15.51770     13.34842         0.026344      0.012932     -0.001742
     17.88010      6.52008     13.36211         0.021960     -0.013053     -0.006461
     -0.09141     15.62525      4.38834         0.025488      0.035332      0.014866
      4.44504      8.91287      6.65280         0.005594      0.005545      0.007252
      4.38841      8.84734     15.64650         0.002426      0.007605     -0.024488
      4.46629     -0.06150      6.69929        -0.010058      0.044913      0.023644
      4.44120     -0.13521     15.72634        -0.008967      0.010510     -0.021382
     13.44300      8.87340      6.58606         0.041020     -0.014189      0.067986
     13.40030      8.79923     15.61243         0.002180     -0.020491     -0.078713
     13.42145     17.82192      6.53861         0.021289      0.030636      0.044699
     13.42447     -0.16387     15.66181         0.002753      0.021145     -0.040019
      2.04439     17.80261     13.31846        -0.001620      0.012899     -0.010781
      2.13209      8.90476      4.37085         0.009429     -0.004100      0.006628
     11.10290     17.82481      4.25488        -0.027535      0.001345      0.012023
     11.08836      8.80488     13.33394        -0.011969      0.001919     -0.009995
      6.74398      4.47323     -0.05658         0.005346      0.002777     -0.023302
      6.65354      4.42281      8.99369         0.005441     -0.043436      0.013665
      6.70622     13.43632     -0.11983         0.008496      0.017977      0.002624
      6.61306     13.38662      8.92361         0.007836     -0.016690      0.015307
     15.73538      4.43502     -0.10349         0.020010     -0.030445     -0.023000
     15.68408      4.36808      8.89123         0.004035     -0.036931      0.023331
     15.69289     13.39451     -0.17304         0.034428      0.059760     -0.037422
     15.64560     13.32705      8.82974         0.007888      0.019522      0.039955
      8.89904      6.55743     13.41566         0.010645     -0.017783     -0.017193
      8.92584     15.62252      4.28854        -0.023253      0.002488      0.023327
     17.92727      6.58404      4.34809         0.038623     -0.021416      0.027479
     17.84135     15.47953     13.28994         0.014124      0.027483     -0.018290
      4.38856      8.91137      2.13845         0.004934     -0.001687     -0.010845
      4.34784      8.85917     11.13565         0.004801     -0.037706     -0.010008
      4.36077     17.88429      2.05922        -0.005778     -0.001456      0.004805
      4.29521     17.79683     11.08410        -0.004244      0.016836     -0.026241
     13.39901      8.88554      2.07679         0.015168     -0.040477     -0.005437
     13.33543      8.80923     11.09115        -0.002910     -0.006325     -0.010538
     13.34803     17.83347      2.02124         0.010329      0.000115     -0.022230
     13.31181     17.77982     11.01537        -0.004991      0.013856     -0.011301
      4.43108      2.18168     -0.03603        -0.010068     -0.006062      0.003908
      4.36150      2.09970      8.96772        -0.006374      0.043557      0.060158
      4.39196     11.14902     -0.10143        -0.003980      0.004310     -0.000074
      4.33586     11.08396      8.89756        -0.026677      0.014811      0.058206
     13.42818      2.14369     -0.08477        -0.007503     -0.015259     -0.016833
     13.38453      2.07418      8.91518         0.002422     -0.013645      0.049674
     13.38970     11.10704     -0.14732        -0.019517      0.033016     -0.053429
     13.33947     11.03940      8.84604        -0.019138      0.019793      0.045695
      2.15685     -0.02634      4.44745         0.005808      0.014154      0.015862
      2.06895      8.88383     13.39548         0.014373     -0.008787     -0.014102
     11.11296     -0.12970     13.41224         0.007475      0.028585     -0.020779
     11.13131      8.90777      4.32924        -0.061950     -0.032443      0.044061
      6.67284      8.90343      4.38189         0.042440      0.000293     -0.015761
      6.62561      8.82903     13.39568         0.013221     -0.007971      0.005814
      6.63210     17.86263      4.31512         0.056354      0.033011      0.000892
      6.58897     17.78492     13.32802         0.010051     -0.003986     -0.000223
     15.66650      8.85671      4.33326         0.022668      0.021536     -0.002978
     15.61627      8.78787     13.33874         0.025315     -0.015579      0.008849
     15.63195     17.81704      4.26515         0.030570      0.008130      0.000363
     15.57747     17.75407     13.27252         0.024689     -0.025739      0.003288
     -0.01337      4.43231      2.18956         0.036423      0.002998      0.003960
     -0.06858      4.36735     11.19484         0.038563      0.011497     -0.004590
     -0.05390     13.39875      2.12129         0.018802      0.026165     -0.006380
     -0.10382     13.33015     11.12724         0.034273      0.013132      0.005024
      8.98358      4.39676      2.13076         0.025827     -0.003913      0.016978
      8.93922      4.32843     11.15816         0.034115     -0.001458     -0.003931
      8.94759     13.35568      2.06660         0.018504      0.019955      0.011323
      8.89594     13.29302     11.08435         0.028830      0.013394      0.005370
      8.86624      4.33438     15.65639         0.033055     -0.005767     -0.010178
      8.82683     13.29966     15.59121         0.017523      0.010899     -0.003182
     17.89977      4.36246      6.59863         0.029353     -0.013378     -0.000776
     17.85206      4.29688     15.60623         0.001165      0.005803     -0.004720
     17.86220     13.32899      6.53773         0.030671      0.002648     -0.002142
     17.81397     13.26061     15.53785         0.032882     -0.000258     -0.021820
      4.42133      6.63580      8.90816         0.021606     -0.011013     -0.013505
      4.37488      6.56581     17.90606         0.014576      0.001024     -0.031541
      4.38302     15.59710      8.83868        -0.005758     -0.006079      0.013339
      4.33900     15.52402     17.84264         0.022661     -0.006594     -0.039846
     13.43392      6.59959      8.85803         0.030969     -0.019063      0.018384
     13.37345      6.52443     17.85917         0.042840     -0.000309     -0.025307
     13.39743     15.55341      8.79705         0.030665     -0.020630     -0.002981
     13.33287     15.49001     17.78791         0.021255      0.000977     -0.027159
      0.16025      0.17487      0.15127        -0.011023      0.002996      0.001768
      0.10141      0.10247      9.14236        -0.000380      0.002388     -0.007408
      0.11659      9.14030      0.07608         0.007148     -0.005357     -0.013163
      0.06521      9.07920      9.08453         0.002630     -0.006576      0.005077
      9.15052      0.13088      0.08348        -0.012349     -0.005547     -0.029217
      9.10871      0.06711      9.09977        -0.029848      0.020116      0.007022
      9.11600      9.10430      0.03185        -0.038840     -0.003172     -0.027992
      9.06732      9.04504      9.02081        -0.034574     -0.018249      0.004819
      4.42056      4.42322      4.44281         0.000838      0.008393      0.023295
      4.39077      4.35105     13.46070         0.015048     -0.001049     -0.025269
      4.39775     13.38617      4.38103        -0.005523      0.008675      0.004080
      4.34016     13.32199     13.38879         0.004295     -0.004124     -0.003381
     13.45277      4.38158      4.39570         0.017378     -0.022077      0.002118
     13.37763      4.31538     13.40335        -0.000982      0.000889     -0.004326
     13.39602     13.34532      4.32987         0.014684      0.010368      0.004729
     13.34993     13.27891     13.33666         0.006059      0.005865     -0.003948
      3.19244      3.18903      8.03576        -0.017182     -0.000650      0.013362
      3.15924      3.13193     17.04290        -0.016828     -0.005864      0.018035
      3.17063     12.17422      7.97042        -0.000075     -0.014484      0.009155
      3.12014     12.09665     16.96974        -0.015985     -0.017844      0.011928
     12.22278      3.16200      7.98223        -0.057669      0.046548      0.006661
     12.15621      3.09184     16.98624        -0.028609     -0.009776      0.014026
     12.17084     12.12067      7.90509        -0.010035     -0.001197      0.025994
     12.11600     12.05707     16.92486         0.021180     -0.039982      0.026095
      5.60252      5.64497      8.02132        -0.022128     -0.026412     -0.007851
      5.56402      5.58291     17.03513         0.000091      0.003951      0.000146
      5.56610     14.61037      7.95625        -0.011361     -0.016415     -0.014057
      5.52637     14.54216     16.96694        -0.000061     -0.012249      0.007801
     14.60859      5.60959      7.97808        -0.021208      0.014126     -0.005652
     14.55767      5.54050     16.98218        -0.030116     -0.005310     -0.000144
     14.56613     14.56226      7.91101        -0.000820     -0.011567      0.003635
     14.51415     14.50326     16.91297        -0.001834     -0.004695      0.003018
      5.66829      3.25578      0.92717         0.005008      0.019396      0.012408
      5.59240      3.17451      9.94832        -0.005138      0.023837      0.028752
      5.63237     12.21939      0.86485        -0.000310      0.001965      0.011839
      5.55420     12.15500      9.89201        -0.039509      0.027870      0.022000
     14.66036      3.21665      0.88141         0.004894      0.005271      0.011795
     14.60754      3.15249      9.88447         0.009322      0.027126      0.001092
     14.61980     12.18458      0.81892        -0.024119      0.007583      0.001644
     14.56809     12.11081      9.81758        -0.015027     -0.008096     -0.005232
      3.26634      5.73925      0.78939        -0.019036      0.021641     -0.006790
      3.20707      5.67865      9.78557        -0.000340     -0.004566     -0.011539
      3.22908     14.70008      0.72064        -0.023280     -0.003384     -0.005895
      3.17593     14.63936      9.72746        -0.018630      0.025430     -0.023232
     12.26124      5.70001      0.73724         0.007700      0.015918     -0.009074
     12.23225      5.64408      9.75730        -0.010692     -0.005878     -0.015239
     12.22479     14.66342      0.67458        -0.022415      0.026000     -0.006839
     12.19318     14.59712      9.68671        -0.016099     -0.027676     -0.012758
      8.03365      3.31272      3.16602         0.008801     -0.001299      0.007095
      8.00089      3.21740     12.17098        -0.013265     -0.024975     -0.018291
      8.00709     12.26149      3.10086         0.014768     -0.028422      0.011583
      7.95113     12.19054     12.09667        -0.001394     -0.010488     -0.009054
     17.04032      3.24417      3.10763         0.011041     -0.022007     -0.015399
     16.97932      3.18473     12.11413        -0.001590     -0.017974     -0.004820
     16.99111     12.21961      3.04070         0.015536     -0.003454     -0.008071
     16.94741     12.14479     12.04562         0.009270     -0.024278     -0.001265
      7.98841      5.58201      5.61097        -0.039538      0.022546     -0.008034
      7.97321      5.49321     14.66184        -0.003400      0.013744     -0.010985
      7.94145     14.53645      5.55060        -0.029661      0.016270     -0.029670
      7.93075     14.45141     14.59280        -0.004675      0.012465      0.000112
     17.00911      5.51852      5.60007         0.012875      0.019813     -0.009095
     16.95684      5.44977     14.60913         0.008357      0.015533     -0.003853
     16.97112     14.48158      5.53677        -0.000022      0.014423      0.005082
     16.92212     14.41723     14.53981        -0.003118      0.001192      0.006679
      0.89066      5.59011      3.19791        -0.001286     -0.019478      0.001102
      0.83030      5.52356     12.20605         0.009265     -0.013390      0.005083
      0.84476     14.55439      3.13319         0.005323     -0.019341      0.001804
      0.80113     14.48868     12.13413         0.011786     -0.022025      0.000984
      9.89546      5.54340      3.15096        -0.005587     -0.022151      0.018648
      9.85037      5.48240     12.16330        -0.013124     -0.020117     -0.009445
      9.86136     14.50013      3.08971         0.010735     -0.016228      0.014696
      9.79967     14.44745     12.08937         0.000995     -0.025400      0.005067
      0.81847      3.25139      5.72762        -0.000605     -0.017360      0.022306
      0.76414      3.18227     14.73942         0.003155     -0.014909      0.010172
      0.77418     12.21670      5.66725        -0.016756     -0.011723      0.019574
      0.73552     12.15068     14.66800        -0.011101     -0.004695      0.016090
      9.87502      3.20508      5.63387        -0.019304      0.051285      0.026924
      9.77398      3.14385     14.68922        -0.013221     -0.011824      0.007684
      9.83320     12.15809      5.57648         0.002935      0.033401      0.001108
      9.72831     12.11254     14.62146        -0.011435     -0.014621      0.002139
      3.24348      7.97215      3.23492        -0.004560      0.005185      0.013743
      3.18155      7.86701     12.24902         0.010099      0.000159     -0.008148
      3.19869     16.89158      3.17580         0.005289     -0.003939      0.007850
      3.14625     16.86559     12.18166         0.016024      0.002783     -0.015542
     12.23533      7.88405      3.19397         0.005261      0.013278      0.022617
     12.18683      7.87610     12.18694        -0.002143      0.012598     -0.008317
     12.20664     16.89000      3.11825         0.008769     -0.001480      0.014940
     12.14365     16.79392     12.12673        -0.016384     -0.016583      0.012482
      5.70432      8.01912      5.56753         0.009658     -0.001834      0.030481
      5.65423      7.95163     14.58242         0.005417      0.007282      0.026513
      5.66378     16.98319      5.50234         0.006547      0.015444      0.033008
      5.61344     16.90297     14.51140         0.010399      0.004098      0.012712
     14.69306      7.97591      5.51722         0.032217      0.008382      0.021935
     14.64234      7.90165     14.52099        -0.016011      0.007350      0.019514
     14.66006     16.92939      5.44826         0.018994     -0.005432      0.006063
     14.60725     16.87531     14.45923        -0.015866      0.004938      0.035528
      3.23500      0.86925      5.66962        -0.012928      0.005436      0.015722
      3.18227      0.84377     14.69015         0.003792      0.008790      0.015733
      3.19575      9.88515      5.60961        -0.007923      0.010435      0.008046
      3.14855      9.77512     14.61858        -0.007710      0.002498      0.004903
     12.23368      0.86152      5.64054        -0.026538     -0.012574      0.015197
     12.18511      0.76595     14.63370         0.002919      0.004725      0.022530
     12.19738      9.79871      5.56464        -0.045956     -0.018583     -0.009294
     12.14529      9.77982     14.57263         0.003099      0.008101      0.010344
      5.73256      0.82114      3.26409        -0.002522      0.011799      0.011048
      5.68160      0.72764     12.26945         0.005355     -0.000844     -0.027981
      5.69500      9.78493      3.19251        -0.003151      0.005717      0.010912
      5.64755      9.71728     12.20706        -0.010650     -0.010062     -0.015006
     14.72527      0.76976      3.21300        -0.004065     -0.008700     -0.005629
     14.67602      0.71321     12.22165        -0.006777      0.025656     -0.002382
     14.68222      9.75572      3.15706        -0.017508     -0.023725      0.003867
     14.63773      9.67144     12.14769        -0.014365      0.008265     -0.022136
      7.67132      7.72840      3.50140        -0.007261      0.035537      0.022441
      7.61688      7.63239     12.53820        -0.018328     -0.015469      0.009985
      7.61903     16.66855      3.44301        -0.021832      0.020418      0.022157
      7.57872     16.59278     12.46399        -0.007006     -0.001834      0.010758
     16.64666      7.65565      3.47209        -0.023522      0.024252      0.015855
     16.60226      7.59400     12.47468        -0.001743      0.007168      0.009823
     16.61909     16.62542      3.39967        -0.003695      0.009035      0.014994
     16.56116     16.55491     12.41188        -0.007079     -0.007386      0.026263
      1.16948      1.18031      3.40755         0.006894      0.005901     -0.001688
      1.10210      1.09630     12.37445        -0.022210     -0.009884     -0.019809
      1.11185     10.13488      3.29869        -0.016135     -0.026188     -0.025403
      1.07895     10.08382     12.34775         0.011774      0.005484      0.000343
     10.14638      1.08212      3.28427        -0.077166     -0.068921     -0.043954
     10.12037      1.07179     12.36647        -0.018044      0.032718      0.005399
     10.13593     10.08838      3.26578        -0.000506     -0.043936     -0.003511
     10.06592     10.03041     12.25435        -0.036588     -0.016737     -0.008099
      1.12044      7.73980      5.38844         0.011044      0.000739      0.015240
      1.06302      7.68542     14.39788        -0.003170      0.028728      0.011907
      1.07866     16.71313      5.32515        -0.015695      0.013236      0.010715
      1.03447     16.63450     14.32951        -0.003727     -0.008231      0.013560
     10.11816      7.72189      5.35613        -0.021247      0.045280      0.002706
     10.07833      7.63700     14.34834         0.002523     -0.006757      0.006283
     10.07964     16.66159      5.28855        -0.009967     -0.003821      0.009918
     10.02901     16.60830     14.27972        -0.022584     -0.010854      0.015712
      7.71230      1.09610      5.34169        -0.002748     -0.005292      0.000879
      7.65295      1.04376     14.33178        -0.012787      0.014643     -0.008146
      7.67519     10.07446      5.27231        -0.006130      0.008773     -0.008285
      7.61807     10.01556     14.27070        -0.018590      0.004033     -0.004600
     16.69239      1.07332      5.27726        -0.010835      0.007959     -0.009910
     16.64396      1.00408     14.28487         0.006153      0.027651      0.010067
     16.65174     10.04349      5.21709        -0.012923     -0.024144     -0.002606
     16.60045      9.97888     14.21379        -0.010903      0.002110     -0.007131
      3.56776      7.59977      7.68421         0.033225     -0.040734     -0.035287
      3.51820      7.53508     16.69188         0.004455     -0.013037     -0.015268
      3.52834     16.55246      7.61121         0.015834     -0.010449     -0.041559
      3.48265     16.49115     16.62654         0.010788     -0.019529     -0.023419
     12.57606      7.56452      7.64159         0.006257     -0.000296     -0.016880
     12.51640      7.49344     16.64492         0.011143     -0.037072     -0.015914
     12.54011     16.51451      7.57755         0.012853     -0.009274     -0.017667
     12.47592     16.45924     16.57348        -0.002721     -0.017456     -0.005560
      3.34380      1.16144      1.18257        -0.009857     -0.027903     -0.011125
      3.28789      1.06753     10.18158        -0.011899     -0.022570     -0.038211
      3.31035     10.12524      1.11248        -0.020839     -0.029337     -0.021048
      3.25163     10.06144     10.11557        -0.011645     -0.042654     -0.019249
     12.34954      1.11524      1.12458        -0.027452     -0.040634     -0.027550
     12.29151      1.04861     10.12604        -0.057243     -0.019427     -0.035171
     12.29826     10.08995      1.06505        -0.011787     -0.048265     -0.023815
     12.25114     10.01566     10.05358        -0.031800     -0.029263     -0.045788
      5.39397      1.10993      7.79435        -0.021079      0.029435     -0.016745
      5.36217      1.04490     16.80897        -0.007088      0.030917      0.007872
      5.37315     10.08933      7.73936        -0.026967      0.004426      0.004148
      5.32000     10.02163     16.73069        -0.015616      0.031226     -0.010674
     14.41069      1.07689      7.75625         0.003853     -0.008440     -0.038568
     14.35090      1.01373     16.74417        -0.010931      0.042297     -0.004441
     14.36242     10.05644      7.66934        -0.015684      0.033622     -0.027799
     14.32336      9.97305     16.69640        -0.017641      0.045940      0.025409
      5.36995      7.69949      1.06961        -0.019500     -0.000108     -0.003518
      5.32950      7.64061     10.05602         0.009523     -0.009093     -0.009014
      5.33965     16.66470      0.99255        -0.002994      0.014710      0.006314
      5.28232     16.58944     10.00458        -0.000282     -0.009516     -0.024645
     14.37639      7.66156      1.01157        -0.033684      0.011259      0.000223
     14.32211      7.60691     10.01481         0.002712     -0.002849     -0.009003
     14.32888     16.62174      0.95188        -0.014459     -0.003549     -0.007168
     14.28992     16.56494      9.94440         0.033092     -0.015577     -0.023279
      7.72548      3.48234      7.66824        -0.009932     -0.001536      0.029208
      7.68553      3.45092     16.64423        -0.027290      0.009832      0.012492
      7.68115     12.44428      7.60272         0.016734     -0.004404      0.005689
      7.64495     12.41786     16.58027        -0.022185     -0.002399      0.012536
     16.71937      3.47918      7.58830        -0.008829      0.007785     -0.003048
     16.67057      3.41281     16.59405        -0.027722      0.012659      0.020356
     16.67852     12.44627      7.52441        -0.010634     -0.005392     -0.000295
     16.63447     12.37690     16.52578        -0.015781      0.003034      0.007623
      1.13509      3.44393      1.22514        -0.000856      0.003842     -0.000192
      1.07263      3.38016     10.21912         0.013015      0.012371     -0.016328
      1.09148     12.41494      1.14940        -0.007275     -0.005701     -0.000562
      1.04263     12.34396     10.15807         0.004028     -0.004407     -0.001674
     10.12698      3.40645      1.16495        -0.021385     -0.005657     -0.000039
     10.08004      3.33377     10.18148        -0.003486      0.025443     -0.024088
     10.09322     12.36583      1.10799        -0.030812      0.001459     -0.002875
     10.02722     12.30139     10.09838         0.003271      0.011705     -0.019561
      7.88221      5.38699      1.14341         0.013271      0.006719     -0.001660
      7.85193      5.31681     10.14538        -0.003806     -0.000991      0.006639
      7.84458     14.34691      1.08519         0.009759      0.007761      0.002818
      7.81057     14.27874     10.07077        -0.001675      0.003352     -0.008274
     16.86844      5.34227      1.10045         0.019040     -0.002516      0.005135
     16.81352      5.27396     10.09800         0.012154      0.005163      0.006511
     16.82714     14.30615      1.02873         0.015881     -0.006240     -0.003627
     16.77734     14.23742     10.03427        -0.003429     -0.004661     -0.006562
      1.06683      5.34267      7.70555         0.024591     -0.008582     -0.017343
      1.02207      5.27225     16.71195         0.018802     -0.002920     -0.013128
      1.03097     14.30522      7.64465         0.009283     -0.008403     -0.014195
      0.98432     14.24019     16.64173         0.022975     -0.009768     -0.014664
     10.09915      5.34568      7.68549        -0.013742      0.011642      0.033008
     10.02166      5.23752     16.65990         0.012786     -0.012118     -0.024710
     10.05014     14.30701      7.62430        -0.011949      0.008485     -0.001868
      9.98199     14.19755     16.59694         0.018027     -0.010382     -0.004883
      8.92652      4.40594      6.64217         0.014173     -0.060274      0.007896
      8.88172     13.36426      6.58174         0.025075     -0.015768      0.022203
 -----------------------------------------------------------------------------------
    total drift:                               -0.003498     -0.033357     -0.109005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.24099214 eV

  energy  without entropy=    -2620.15113996  energy(sigma->0) =    -2620.19606605
 
 d Force = 0.3467951E-02[ 0.175E-02, 0.519E-02]  d Energy = 0.3091966E-02 0.376E-03
 d Force = 0.3379778E+01[ 0.335E+01, 0.341E+01]  d Ewald  =-0.6615109E+01 0.999E+01


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


    POTLOK:  cpu time    0.9159: real time    0.9630


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




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


    WAVPRE:  cpu time    0.3839: real time    0.4315
    FEWALD:  cpu time    0.0230: real time    0.0241
    GENKIN:  cpu time    0.1000: real time    0.1004
    ORTHCH:  cpu time  123.7352: real time  126.9350
    CHARGE:  cpu time   12.8730: real time   12.9262
     LOOP+:  cpu time11263.1797: real time11535.2032


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


    POTLOK:  cpu time    0.8799: real time    0.8859
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  426.3922: real time  431.1127
    CORREC:  cpu time   89.7624: real time   90.9171
    CHARGE:  cpu time   12.6941: real time   12.7455
    --------------------------------------------
      LOOP:  cpu time  530.2134: real time  536.1512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3928105E+00  (-0.8652288E-01)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0441116 magnetization      -0.0976633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124082.72753460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.15460218
  PAW double counting   =    310296.07291166  -316692.25816291
  entropy T*S    EENTRO =        -0.08814554
  eigenvalues    EBANDS =    -40369.82513045
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.84809591 eV

  energy without entropy =    -2619.75995037  energy(sigma->0) =    -2619.80402314


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




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


    POTLOK:  cpu time    0.8809: real time    0.8870
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  425.2763: real time  431.5249
    CORREC:  cpu time   85.5290: real time   90.9541
    CHARGE:  cpu time   12.7121: real time   12.7254
    --------------------------------------------
      LOOP:  cpu time  524.4823: real time  536.2088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8738691E-01  (-0.1577128E+00)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0053648 magnetization      -0.0993721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124078.75419584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12409.03973974
  PAW double counting   =    310290.26233345  -316686.07915457
  entropy T*S    EENTRO =        -0.08853240
  eigenvalues    EBANDS =    -40374.14113046
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2619.93548282 eV

  energy without entropy =    -2619.84695043  energy(sigma->0) =    -2619.89121662


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




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


    POTLOK:  cpu time    0.8809: real time    0.8870
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  423.9675: real time  431.4101
    CORREC:  cpu time   89.8423: real time   91.0234
    CHARGE:  cpu time   12.7741: real time   12.7898
    --------------------------------------------
      LOOP:  cpu time  527.5398: real time  536.2271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1574044E+00  (-0.5004727E-01)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0005962 magnetization      -0.1000879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124071.24957641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.74839127
  PAW double counting   =    310277.20819850  -316672.19975079
  entropy T*S    EENTRO =        -0.09010776
  eigenvalues    EBANDS =    -40382.33668776
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.09288718 eV

  energy without entropy =    -2620.00277942  energy(sigma->0) =    -2620.04783330


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




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


    POTLOK:  cpu time    0.8769: real time    0.8850
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  420.7110: real time  431.3472
    CORREC:  cpu time   89.8003: real time   91.0056
    CHARGE:  cpu time   12.7161: real time   12.7717
    --------------------------------------------
      LOOP:  cpu time  524.2033: real time  536.1547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4883378E-01  (-0.4537369E-01)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0142873 magnetization      -0.1010794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124070.60667684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.70091706
  PAW double counting   =    310276.39285926  -316671.33437799
  entropy T*S    EENTRO =        -0.08947727
  eigenvalues    EBANDS =    -40383.02940510
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.14172096 eV

  energy without entropy =    -2620.05224370  energy(sigma->0) =    -2620.09698233


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




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


    POTLOK:  cpu time    0.8669: real time    0.8913
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  420.7540: real time  431.0268
    CORREC:  cpu time   81.2257: real time   91.0551
    CHARGE:  cpu time   12.6461: real time   12.6634
    --------------------------------------------
      LOOP:  cpu time  515.5766: real time  535.7544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4710837E-01  (-0.2402421E-01)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0253320 magnetization      -0.1017227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124072.62384824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.77550827
  PAW double counting   =    310282.71640679  -316678.03401260
  entropy T*S    EENTRO =        -0.08948507
  eigenvalues    EBANDS =    -40380.75847667
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.18882933 eV

  energy without entropy =    -2620.09934426  energy(sigma->0) =    -2620.14408680


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.8889: real time    0.8946
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  420.3041: real time  431.3606
    CORREC:  cpu time   89.6174: real time   90.7897
    CHARGE:  cpu time   12.7221: real time   12.7411
    --------------------------------------------
      LOOP:  cpu time  523.6174: real time  535.9045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2292367E-01  (-0.1367439E-01)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0314491 magnetization      -0.1014627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124074.73649572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.84662933
  PAW double counting   =    310287.75148836  -316683.34167723
  entropy T*S    EENTRO =        -0.08994039
  eigenvalues    EBANDS =    -40378.46728307
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.21175301 eV

  energy without entropy =    -2620.12181262  energy(sigma->0) =    -2620.16678281


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.8839: real time    0.8899
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  420.1781: real time  431.3342
    CORREC:  cpu time   85.5360: real time   90.9451
    CHARGE:  cpu time   12.6371: real time   12.6599
    --------------------------------------------
      LOOP:  cpu time  519.3201: real time  535.9460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334439E-01  (-0.9137745E-02)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0334751 magnetization      -0.1006422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124075.96412124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89386620
  PAW double counting   =    310290.42336120  -316686.13257178
  entropy T*S    EENTRO =        -0.08999315
  eigenvalues    EBANDS =    -40377.18076179
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.22509740 eV

  energy without entropy =    -2620.13510424  energy(sigma->0) =    -2620.18010082


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.8839: real time    0.8889
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  425.4863: real time  431.3838
    CORREC:  cpu time   81.0907: real time   90.8878
    CHARGE:  cpu time   12.6901: real time   12.7119
    --------------------------------------------
      LOOP:  cpu time  520.2419: real time  535.9965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9246792E-02  (-0.6600945E-02)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0326009 magnetization      -0.0993512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124076.67483071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.92550737
  PAW double counting   =    310291.01067955  -316686.69653198
  entropy T*S    EENTRO =        -0.08939557
  eigenvalues    EBANDS =    -40376.53424566
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23434419 eV

  energy without entropy =    -2620.14494862  energy(sigma->0) =    -2620.18964640


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.9139: real time    0.9216
    SETDIJ:  cpu time    0.0710: real time    0.0717
    TRIAL :  cpu time  427.0811: real time  439.4072
    CORREC:  cpu time   85.4990: real time   90.8331
    CHARGE:  cpu time   12.6721: real time   12.6874
    --------------------------------------------
      LOOP:  cpu time  526.2530: real time  543.9663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6606525E-02  (-0.3544234E-02)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0308099 magnetization      -0.0985372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124076.64867679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.93619931
  PAW double counting   =    310290.07156738  -316685.65732499
  entropy T*S    EENTRO =        -0.08994664
  eigenvalues    EBANDS =    -40376.67839046
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24095071 eV

  energy without entropy =    -2620.15100408  energy(sigma->0) =    -2620.19597740


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




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


    POTLOK:  cpu time    0.8789: real time    0.8858
    SETDIJ:  cpu time    0.0710: real time    0.0717
    TRIAL :  cpu time  421.6599: real time  431.1644
    CORREC:  cpu time   81.2057: real time   90.9378
    CHARGE:  cpu time   12.7241: real time   12.7744
    --------------------------------------------
      LOOP:  cpu time  516.5515: real time  535.8844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3474293E-02  (-0.1288456E-02)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0297320 magnetization      -0.0981615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124076.31228460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.93025512
  PAW double counting   =    310288.90092131  -316684.40977379
  entropy T*S    EENTRO =        -0.08993745
  eigenvalues    EBANDS =    -40377.08866680
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24442501 eV

  energy without entropy =    -2620.15448755  energy(sigma->0) =    -2620.19945628


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8890
    SETDIJ:  cpu time    0.0710: real time    0.0713
    TRIAL :  cpu time  425.5073: real time  431.3366
    CORREC:  cpu time   81.2556: real time   91.0098
    CHARGE:  cpu time   12.7121: real time   12.7847
    --------------------------------------------
      LOOP:  cpu time  520.4389: real time  536.1361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263388E-02  (-0.1736639E-02)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0278284 magnetization      -0.0977831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124076.05639454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.91964623
  PAW double counting   =    310288.18369351  -316683.67008318
  entropy T*S    EENTRO =        -0.08991438
  eigenvalues    EBANDS =    -40377.35768336
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24568839 eV

  energy without entropy =    -2620.15577401  energy(sigma->0) =    -2620.20073120


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8880
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  421.2920: real time  431.2844
    CORREC:  cpu time   85.6370: real time   91.0430
    CHARGE:  cpu time   12.6391: real time   12.6888
    --------------------------------------------
      LOOP:  cpu time  520.5429: real time  536.0299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1774427E-02  (-0.9542345E-03)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0271448 magnetization      -0.0975978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124075.63068289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89444333
  PAW double counting   =    310286.95707166  -316682.42763962
  entropy T*S    EENTRO =        -0.08991323
  eigenvalues    EBANDS =    -40377.77581132
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24746282 eV

  energy without entropy =    -2620.15754959  energy(sigma->0) =    -2620.20250621


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time    0.8949: real time    0.9007
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  421.1840: real time  431.3180
    CORREC:  cpu time   85.6600: real time   91.0868
    CHARGE:  cpu time   12.6301: real time   12.6849
    --------------------------------------------
      LOOP:  cpu time  520.4669: real time  536.1196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9366910E-03  (-0.5829594E-03)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0271203 magnetization      -0.0976573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124075.39900349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88204076
  PAW double counting   =    310286.44959100  -316681.92323219
  entropy T*S    EENTRO =        -0.08984921
  eigenvalues    EBANDS =    -40377.99295275
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24839951 eV

  energy without entropy =    -2620.15855030  energy(sigma->0) =    -2620.20347491


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8869
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  425.0084: real time  431.3823
    CORREC:  cpu time   89.6674: real time   90.8098
    CHARGE:  cpu time   12.6761: real time   12.7284
    --------------------------------------------
      LOOP:  cpu time  528.3147: real time  535.9213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5716893E-03  (-0.5963807E-03)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0279465 magnetization      -0.0978464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124075.39413884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.87747342
  PAW double counting   =    310286.31627654  -316681.80278570
  entropy T*S    EENTRO =        -0.08982160
  eigenvalues    EBANDS =    -40377.98101780
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24897120 eV

  energy without entropy =    -2620.15914961  energy(sigma->0) =    -2620.20406040


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8885
    SETDIJ:  cpu time    0.0710: real time    0.0717
    TRIAL :  cpu time  424.3395: real time  431.2593
    CORREC:  cpu time   81.0597: real time   90.8182
    CHARGE:  cpu time   12.6011: real time   12.6266
    --------------------------------------------
      LOOP:  cpu time  518.9691: real time  535.7089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6361561E-03  (-0.3694991E-03)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0286139 magnetization      -0.0980655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124075.48122501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88079410
  PAW double counting   =    310286.53782112  -316682.04861671
  entropy T*S    EENTRO =        -0.08997288
  eigenvalues    EBANDS =    -40377.87362966
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24960736 eV

  energy without entropy =    -2620.15963447  energy(sigma->0) =    -2620.20462092


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time    0.8799: real time    0.8867
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  420.1681: real time  431.2100
    CORREC:  cpu time   85.5070: real time   91.0454
    CHARGE:  cpu time   12.6911: real time   12.7488
    --------------------------------------------
      LOOP:  cpu time  519.3201: real time  536.0055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3703816E-03  (-0.2645949E-03)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0292326 magnetization      -0.0982636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124075.59322921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88642348
  PAW double counting   =    310286.76177596  -316682.28523368
  entropy T*S    EENTRO =        -0.08982375
  eigenvalues    EBANDS =    -40377.75481180
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24997774 eV

  energy without entropy =    -2620.16015399  energy(sigma->0) =    -2620.20506587


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8880
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  421.8349: real time  431.4415
    CORREC:  cpu time   85.6300: real time   90.9915
    CHARGE:  cpu time   12.6681: real time   12.7189
    --------------------------------------------
      LOOP:  cpu time  521.0878: real time  536.1580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2692062E-03  (-0.2094036E-03)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0296616 magnetization      -0.0984378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124075.72963725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89386614
  PAW double counting   =    310286.94921431  -316682.47479450
  entropy T*S    EENTRO =        -0.08991122
  eigenvalues    EBANDS =    -40377.62414230
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.25024695 eV

  energy without entropy =    -2620.16033572  energy(sigma->0) =    -2620.20529133


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8844
    SETDIJ:  cpu time    0.0700: real time    0.0714
    TRIAL :  cpu time  421.4959: real time  431.5708
    CORREC:  cpu time   81.1447: real time   90.8870
    CHARGE:  cpu time   12.6241: real time   12.6795
    --------------------------------------------
      LOOP:  cpu time  516.2155: real time  536.1387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2094776E-03  (-0.1209158E-03)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0297513 magnetization      -0.0985323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124075.80823206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89996381
  PAW double counting   =    310287.10753029  -316682.63133857
  entropy T*S    EENTRO =        -0.08991850
  eigenvalues    EBANDS =    -40377.55353907
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.25045642 eV

  energy without entropy =    -2620.16053792  energy(sigma->0) =    -2620.20549717


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time    0.9089: real time    0.9159
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  421.7019: real time  431.2592
    CORREC:  cpu time   81.3886: real time   91.1556
    CHARGE:  cpu time   12.6591: real time   12.6757
    --------------------------------------------
      LOOP:  cpu time  516.7324: real time  536.1239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1196762E-03  (-0.7834296E-04)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0296144 magnetization      -0.0985509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124075.83330481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.90223631
  PAW double counting   =    310287.15799130  -316682.67864247
  entropy T*S    EENTRO =        -0.08986227
  eigenvalues    EBANDS =    -40377.53400832
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.25057610 eV

  energy without entropy =    -2620.16071382  energy(sigma->0) =    -2620.20564496


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




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8873
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  420.2381: real time  431.4128
    CORREC:  cpu time   81.1557: real time   90.9516
    EDDIAG:  cpu time   63.0914: real time   65.3072
    CHARGE:  cpu time   12.8760: real time   12.8926
    --------------------------------------------
      LOOP:  cpu time  578.3171: real time  601.5671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7972505E-04  (-0.5962259E-04)
 number of electron    2881.9999763 magnetization      -0.0000016
 augmentation part      858.0290193 magnetization      -0.0989182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.48133428
  Ewald energy   TEWEN  =   -170070.34651545
  -Hartree energ DENC   =   -124075.83000147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.90169250
  PAW double counting   =    310287.15479873  -316682.67188422
  entropy T*S    EENTRO =        -0.08987487
  eigenvalues    EBANDS =    -40377.54046949
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.25065582 eV

  energy without entropy =    -2620.16078095  energy(sigma->0) =    -2620.20571839


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


  average scaling for gradient   0.5592


 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 -43.7231       2 -43.5649       3 -43.5685       4 -43.7230       5 -43.5565
       6 -43.8004       7 -43.7295       8 -43.6310       9 -45.9040      10 -45.9723
      11 -45.9153      12 -45.9544      13 -45.8638      14 -45.8593      15 -45.8566
      16 -45.8523      17 -46.1703      18 -45.9271      19 -46.1440      20 -45.9572
      21 -45.9283      22 -45.9404      23 -45.9617      24 -45.9020      25 -46.0017
      26 -45.9200      27 -45.9516      28 -45.9600      29 -46.1230      30 -45.9661
      31 -46.1577      32 -45.9213      33 -45.8373      34 -45.5939      35 -45.7877
      36 -45.6138      37 -45.5965      38 -45.5874      39 -45.6292      40 -45.5667
      41 -45.8420      42 -45.6224      43 -45.6503      44 -45.7924      45 -45.7908
      46 -45.8076      47 -45.9848      48 -45.6187      49 -45.7256      50 -45.5214
      51 -45.5171      52 -45.7150      53 -45.5587      54 -45.7265      55 -45.7784
      56 -45.5101      57 -45.5835      58 -45.5646      59 -45.5941      60 -45.5269
      61 -45.5319      62 -45.5251      63 -45.5195      64 -45.5298      65 -82.2449
      66 -82.2416      67 -82.2472      68 -82.2387      69 -82.2530      70 -82.1969
      71 -82.2526      72 -82.2246      73 -82.0229      74 -82.2708      75 -82.2264
      76 -82.2574      77 -82.2587      78 -82.2643      79 -82.2485      80 -82.2358
      81 -82.2346      82 -82.2004      83 -82.1676      84 -82.1887      85 -82.2337
      86 -82.1529      87 -82.1949      88 -82.2002      89 -82.1969      90 -82.1833
      91 -82.1968      92 -82.1501      93 -82.1500      94 -82.1299      95 -82.0429
      96 -82.1225      97 -82.2777      98 -82.1363      99 -82.3011     100 -82.1458
     101 -82.2715     102 -82.2609     103 -82.2454     104 -82.2863     105 -82.2296
     106 -82.3257     107 -82.2238     108 -82.2064     109 -82.2166     110 -82.1730
     111 -82.1949     112 -82.2019     113 -82.1501     114 -82.2008     115 -82.1902
     116 -82.1807     117 -82.1282     118 -82.1355     119 -82.1718     120 -82.0975
     121 -82.1648     122 -82.1449     123 -82.1063     124 -82.2098     125 -82.1186
     126 -82.0941     127 -82.1113     128 -82.1544     129 -76.3446     130 -76.2631
     131 -76.3247     132 -76.2668     133 -76.2739     134 -76.2388     135 -76.2569
     136 -76.2403     137 -76.3466     138 -76.3105     139 -76.3139     140 -76.3382
     141 -76.3776     142 -76.4075     143 -76.4301     144 -76.3788     145 -76.2951
     146 -76.2888     147 -76.2919     148 -76.2702     149 -76.2891     150 -76.2752
     151 -76.3194     152 -76.2809     153 -76.3228     154 -76.2755     155 -76.3015
     156 -76.2736     157 -76.2966     158 -76.2731     159 -71.2795     160 -71.2491
     161 -71.2502     162 -71.2918     163 -71.2714     164 -71.4292     165 -71.3264
     166 -71.4182     167 -71.3153     168 -71.1439     169 -71.2439     170 -71.2360
     171 -71.2392     172 -71.2378     173 -71.3386     174 -71.1577     175 -72.8958
     176 -72.9199     177 -72.9008     178 -72.9339     179 -72.9847     180 -72.9339
     181 -73.0250     182 -72.9202     183 -72.3035     184 -72.2457     185 -72.3153
     186 -72.2591     187 -72.2502     188 -72.2411     189 -72.2636     190 -72.2213
     191 -72.2890     192 -72.2929     193 -72.3034     194 -72.3087     195 -72.2858
     196 -72.2827     197 -72.2745     198 -72.3069     199 -72.2653     200 -72.2294
     201 -72.2430     202 -72.2549     203 -72.2547     204 -72.3097     205 -72.2735
     206 -72.3093     207 -72.2316     208 -72.2263     209 -72.3291     210 -72.2071
     211 -72.2173     212 -72.1797     213 -72.1921     214 -72.1940     215 -72.9658
     216 -72.2101     217 -73.0125     218 -72.2041     219 -72.2125     220 -72.1760
     221 -72.2014     222 -72.1951     223 -72.2040     224 -72.1256     225 -72.1512
     226 -72.1847     227 -72.2835     228 -72.2152     229 -72.3595     230 -72.1735
     231 -72.2577     232 -72.2381     233 -72.2473     234 -72.2359     235 -72.9337
     236 -72.2606     237 -73.0139     238 -72.2508     239 -72.9109     240 -72.1937
     241 -72.2292     242 -72.9016     243 -72.2449     244 -72.9092     245 -72.9014
     246 -72.2220     247 -72.3191     248 -72.1930     249 -72.2850     250 -72.2314
     251 -72.2444     252 -72.2135     253 -72.2520     254 -72.1846     255 -72.8442
     256 -72.2788     257 -72.3075     258 -72.7993     259 -72.3341     260 -72.8138
     261 -72.9018     262 -72.2761     263 -72.2549     264 -72.2221     265 -72.2565
     266 -72.2251     267 -72.2194     268 -72.2206     269 -72.2374     270 -72.2167
     271 -72.3068     272 -72.2296     273 -72.3338     274 -72.2137     275 -72.2156
     276 -72.1696     277 -72.1845     278 -72.1902     279 -72.8387     280 -72.2694
     281 -72.2767     282 -72.8133     283 -72.2826     284 -72.8421     285 -72.9409
     286 -72.2937     287 -72.8760     288 -72.7736     289 -72.7938     290 -72.8678
     291 -72.8884     292 -72.8834     293 -72.9492     294 -72.8061     295 -72.2517
     296 -72.2270     297 -72.3204     298 -72.2430     299 -72.2123     300 -72.2267
     301 -72.2409     302 -72.1960     303 -72.2920     304 -72.2055     305 -72.2632
     306 -72.2450     307 -72.2872     308 -72.2420     309 -72.3082     310 -72.2076
     311 -72.2842     312 -72.2626     313 -72.2789     314 -72.2711     315 -72.2665
     316 -72.2992     317 -72.2786     318 -72.3089     319 -72.9169     320 -72.8999
     321 -72.9461     322 -72.8875     323 -72.9308     324 -72.8819     325 -72.9489
     326 -72.8930     327 -72.2259     328 -72.2069     329 -72.2067     330 -72.2367
     331 -72.1885     332 -72.2177     333 -72.2064     334 -72.2009     335 -72.9686
     336 -72.2494     337 -73.0131     338 -72.2806     339 -72.2426     340 -72.2509
     341 -72.2773     342 -72.2274     343 -72.3048     344 -72.2562     345 -72.2740
     346 -72.2965     347 -72.2900     348 -72.4117     349 -72.3438     350 -72.4075
     351 -72.2217     352 -72.2815     353 -72.2437     354 -72.2958     355 -72.2037
     356 -72.1914     357 -72.1820     358 -72.2051     359 -72.2278     360 -72.2251
     361 -72.2320     362 -72.2220     363 -72.9697     364 -72.2328     365 -73.0102
     366 -72.2346     367 -78.8856     368 -78.9340
 
 
 
 E-fermi :   3.2398     XC(G=0):  -8.9959     alpha+bet : -9.3603


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8882      1.00000
      2     -54.8638      1.00000
      3     -54.0079      1.00000
      4     -54.0024      1.00000
      5     -53.9965      1.00000
      6     -53.9705      1.00000
      7     -53.9593      1.00000
      8     -53.9391      1.00000
      9     -53.9348      1.00000
     10     -53.9232      1.00000
     11     -53.9143      1.00000
     12     -53.9129      1.00000
     13     -53.9095      1.00000
     14     -53.9087      1.00000
     15     -53.9072      1.00000
     16     -53.9059      1.00000
     17     -53.9056      1.00000
     18     -53.9032      1.00000
     19     -53.9019      1.00000
     20     -53.9014      1.00000
     21     -53.9005      1.00000
     22     -53.8970      1.00000
     23     -53.8951      1.00000
     24     -53.8944      1.00000
     25     -53.8923      1.00000
     26     -53.8918      1.00000
     27     -53.8911      1.00000
     28     -53.8881      1.00000
     29     -53.8878      1.00000
     30     -53.8840      1.00000
     31     -53.8828      1.00000
     32     -53.8817      1.00000
     33     -53.8798      1.00000
     34     -53.8783      1.00000
     35     -53.8762      1.00000
     36     -53.8709      1.00000
     37     -53.8694      1.00000
     38     -53.8664      1.00000
     39     -53.8657      1.00000
     40     -53.8655      1.00000
     41     -53.8579      1.00000
     42     -53.8578      1.00000
     43     -53.8549      1.00000
     44     -53.8510      1.00000
     45     -53.8495      1.00000
     46     -53.8481      1.00000
     47     -53.8460      1.00000
     48     -53.8459      1.00000
     49     -53.8446      1.00000
     50     -53.8410      1.00000
     51     -53.8405      1.00000
     52     -53.8377      1.00000
     53     -53.8362      1.00000
     54     -53.8346      1.00000
     55     -53.8339      1.00000
     56     -53.8335      1.00000
     57     -53.8259      1.00000
     58     -53.8239      1.00000
     59     -53.8173      1.00000
     60     -53.8044      1.00000
     61     -53.8022      1.00000
     62     -53.7984      1.00000
     63     -53.7982      1.00000
     64     -53.7974      1.00000
     65     -53.7960      1.00000
     66     -53.7918      1.00000
     67     -53.7896      1.00000
     68     -53.7863      1.00000
     69     -53.7844      1.00000
     70     -53.7837      1.00000
     71     -53.7701      1.00000
     72     -53.7644      1.00000
     73     -53.7561      1.00000
     74     -53.7533      1.00000
     75     -53.7514      1.00000
     76     -53.7510      1.00000
     77     -53.7477      1.00000
     78     -53.7437      1.00000
     79     -53.7398      1.00000
     80     -53.7377      1.00000
     81     -53.7376      1.00000
     82     -53.7316      1.00000
     83     -53.7261      1.00000
     84     -53.7167      1.00000
     85     -53.7164      1.00000
     86     -53.7103      1.00000
     87     -53.7086      1.00000
     88     -53.7062      1.00000
     89     -53.7022      1.00000
     90     -53.6940      1.00000
     91     -53.6862      1.00000
     92     -53.6773      1.00000
     93     -53.6746      1.00000
     94     -53.6726      1.00000
     95     -53.6708      1.00000
     96     -53.5942      1.00000
     97     -53.4920      1.00000
     98     -53.4684      1.00000
     99     -49.6784      1.00000
    100     -49.6239      1.00000
    101     -49.6047      1.00000
    102     -49.5909      1.00000
    103     -49.5804      1.00000
    104     -49.5642      1.00000
    105     -49.5628      1.00000
    106     -49.5568      1.00000
    107     -49.5516      1.00000
    108     -49.5457      1.00000
    109     -49.5447      1.00000
    110     -49.5369      1.00000
    111     -49.5367      1.00000
    112     -49.5354      1.00000
    113     -49.5343      1.00000
    114     -49.5318      1.00000
    115     -49.5239      1.00000
    116     -49.5236      1.00000
    117     -49.5220      1.00000
    118     -49.5216      1.00000
    119     -49.5206      1.00000
    120     -49.5176      1.00000
    121     -49.5172      1.00000
    122     -49.5162      1.00000
    123     -49.5152      1.00000
    124     -49.5151      1.00000
    125     -49.5141      1.00000
    126     -49.5136      1.00000
    127     -49.5131      1.00000
    128     -49.5117      1.00000
    129     -49.5086      1.00000
    130     -49.5059      1.00000
    131     -49.5058      1.00000
    132     -49.5043      1.00000
    133     -49.5000      1.00000
    134     -49.4981      1.00000
    135     -49.4980      1.00000
    136     -49.4978      1.00000
    137     -49.4965      1.00000
    138     -49.4954      1.00000
    139     -49.4946      1.00000
    140     -49.4942      1.00000
    141     -49.4931      1.00000
    142     -49.4874      1.00000
    143     -49.4873      1.00000
    144     -49.4872      1.00000
    145     -49.4836      1.00000
    146     -49.4824      1.00000
    147     -49.4765      1.00000
    148     -49.4763      1.00000
    149     -49.4759      1.00000
    150     -49.4745      1.00000
    151     -49.4740      1.00000
    152     -49.4732      1.00000
    153     -49.4732      1.00000
    154     -49.4727      1.00000
    155     -49.4712      1.00000
    156     -49.4678      1.00000
    157     -49.4666      1.00000
    158     -49.4642      1.00000
    159     -49.4636      1.00000
    160     -49.4636      1.00000
    161     -49.4615      1.00000
    162     -49.4604      1.00000
    163     -49.4599      1.00000
    164     -49.4597      1.00000
    165     -49.4534      1.00000
    166     -49.4518      1.00000
    167     -49.4513      1.00000
    168     -49.4503      1.00000
    169     -49.4495      1.00000
    170     -49.4478      1.00000
    171     -49.4412      1.00000
    172     -49.4409      1.00000
    173     -49.4405      1.00000
    174     -49.4358      1.00000
    175     -49.4325      1.00000
    176     -49.4325      1.00000
    177     -49.4308      1.00000
    178     -49.4291      1.00000
    179     -49.4280      1.00000
    180     -49.4280      1.00000
    181     -49.4165      1.00000
    182     -49.4116      1.00000
    183     -49.4105      1.00000
    184     -49.4087      1.00000
    185     -49.4062      1.00000
    186     -49.4031      1.00000
    187     -49.3946      1.00000
    188     -49.3835      1.00000
    189     -49.3808      1.00000
    190     -49.3749      1.00000
    191     -49.3702      1.00000
    192     -49.3635      1.00000
    193     -49.3609      1.00000
    194     -49.3417      1.00000
    195     -38.7423      1.00000
    196     -38.7224      1.00000
    197     -38.6761      1.00000
    198     -38.6681      1.00000
    199     -38.6672      1.00000
    200     -38.6671      1.00000
    201     -38.6526      1.00000
    202     -38.6468      1.00000
    203     -38.6462      1.00000
    204     -38.5904      1.00000
    205     -38.5862      1.00000
    206     -38.5853      1.00000
    207     -38.5671      1.00000
    208     -38.5597      1.00000
    209     -38.5069      1.00000
    210     -38.5033      1.00000
    211     -38.5031      1.00000
    212     -38.4989      1.00000
    213     -38.4942      1.00000
    214     -38.4939      1.00000
    215     -38.4866      1.00000
    216     -38.4365      1.00000
    217     -38.4341      1.00000
    218     -38.4256      1.00000
    219     -37.3222      1.00000
    220     -37.3115      1.00000
    221     -37.2998      1.00000
    222     -37.2800      1.00000
    223     -37.1618      1.00000
    224     -37.1538      1.00000
    225     -37.1213      1.00000
    226     -37.1148      1.00000
    227     -37.1140      1.00000
    228     -37.1129      1.00000
    229     -37.1085      1.00000
    230     -37.1060      1.00000
    231     -37.1039      1.00000
    232     -37.0910      1.00000
    233     -37.0808      1.00000
    234     -37.0795      1.00000
    235     -37.0760      1.00000
    236     -37.0754      1.00000
    237     -37.0587      1.00000
    238     -37.0543      1.00000
    239     -37.0539      1.00000
    240     -37.0152      1.00000
    241     -37.0088      1.00000
    242     -37.0077      1.00000
    243     -37.0062      1.00000
    244     -37.0059      1.00000
    245     -36.9967      1.00000
    246     -36.9805      1.00000
    247     -36.9764      1.00000
    248     -36.9661      1.00000
    249     -36.9561      1.00000
    250     -36.9497      1.00000
    251     -36.8981      1.00000
    252     -36.8978      1.00000
    253     -36.8852      1.00000
    254     -36.8344      1.00000
    255     -36.8054      1.00000
    256     -36.8032      1.00000
    257     -36.8027      1.00000
    258     -36.7858      1.00000
    259     -36.7655      1.00000
    260     -36.7646      1.00000
    261     -36.7606      1.00000
    262     -36.7594      1.00000
    263     -36.7557      1.00000
    264     -36.7345      1.00000
    265     -36.7341      1.00000
    266     -36.7325      1.00000
    267     -36.7047      1.00000
    268     -36.7011      1.00000
    269     -36.7006      1.00000
    270     -36.6982      1.00000
    271     -36.6967      1.00000
    272     -36.6944      1.00000
    273     -36.6938      1.00000
    274     -36.6865      1.00000
    275     -31.2800      1.00000
    276     -31.2786      1.00000
    277     -31.2650      1.00000
    278     -31.2508      1.00000
    279     -31.2449      1.00000
    280     -31.2247      1.00000
    281     -18.5973      1.00000
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   1429       1.7759      1.00000
   1430       1.7904      1.00000
   1431       1.8130      1.00000
   1432       1.8194      1.00000
   1433       1.9021      1.00000
   1434       1.9129      1.00000
   1435       1.9216      1.00000
   1436       1.9441      1.00000
   1437       2.0847      1.00000
   1438       2.0868      1.00000
   1439       2.0913      1.00000
   1440       2.1389      1.00000
   1441       3.2084      0.35561
   1442       3.2380      0.21008
   1443       3.2393      0.16446
   1444       3.2412      0.12166
   1445       3.2427      0.10915
   1446       3.2711      0.02072
   1447       3.2783      0.01200
   1448       3.2936      0.00385
   1449       3.3015      0.00165
   1450       3.3158      0.00059
   1451       3.3231      0.00022
   1452       3.3296      0.00010
   1453       3.3340      0.00007
   1454       3.3400      0.00003
   1455       3.3452      0.00002
   1456       3.3567      0.00000
   1457       3.3586      0.00000
   1458       3.3594      0.00000
   1459       3.3612      0.00000
   1460       3.3649      0.00000
   1461       3.3704      0.00000
   1462       3.3781      0.00000
   1463       3.3819      0.00000
   1464       3.3844      0.00000
   1465       3.3874      0.00000
   1466       3.4058      0.00000
   1467       3.4166      0.00000
   1468       3.4357      0.00000
   1469       3.4377      0.00000
   1470       3.4445      0.00000
   1471       3.4485      0.00000
   1472       3.4524      0.00000
   1473       3.4557      0.00000
   1474       3.4600      0.00000
   1475       3.4641      0.00000
   1476       3.4707      0.00000
   1477       3.4729      0.00000
   1478       3.4852      0.00000
   1479       3.4900      0.00000
   1480       3.4952      0.00000
   1481       3.5032      0.00000
   1482       3.5105      0.00000
   1483       3.5143      0.00000
   1484       3.5218      0.00000
   1485       3.5300      0.00000
   1486       3.5872      0.00000
   1487       3.5895      0.00000
   1488       3.5929      0.00000
   1489       3.5992      0.00000
   1490       3.6044      0.00000
   1491       3.6101      0.00000
   1492       3.6150      0.00000
   1493       3.6205      0.00000
   1494       3.6275      0.00000
   1495       3.6308      0.00000
   1496       3.6444      0.00000
   1497       3.6491      0.00000
   1498       3.6558      0.00000
   1499       3.6638      0.00000
   1500       3.6742      0.00000
   1501       3.7276      0.00000
   1502       3.7494      0.00000
   1503       3.7599      0.00000
   1504       3.7629      0.00000
   1505       3.8421      0.00000
   1506       3.9016      0.00000
   1507       3.9146      0.00000
   1508       3.9312      0.00000
   1509       3.9397      0.00000
   1510       3.9423      0.00000
   1511       3.9512      0.00000
   1512       3.9661      0.00000
   1513       3.9765      0.00000
   1514       3.9799      0.00000
   1515       3.9814      0.00000
   1516       3.9902      0.00000
   1517       3.9940      0.00000
   1518       3.9955      0.00000
   1519       3.9988      0.00000
   1520       4.0066      0.00000
   1521       4.0163      0.00000
   1522       4.0279      0.00000
   1523       4.0385      0.00000
   1524       4.0504      0.00000
   1525       4.0520      0.00000
   1526       4.0686      0.00000
   1527       4.0795      0.00000
   1528       4.1180      0.00000
   1529       4.1248      0.00000
   1530       4.1265      0.00000
   1531       4.1485      0.00000
   1532       4.1531      0.00000
   1533       4.1701      0.00000
   1534       4.1750      0.00000
   1535       4.1872      0.00000
   1536       4.1906      0.00000
   1537       4.2013      0.00000
   1538       4.2026      0.00000
   1539       4.2084      0.00000
   1540       4.2125      0.00000
   1541       4.2182      0.00000
   1542       4.2207      0.00000
   1543       4.2258      0.00000
   1544       4.2336      0.00000
   1545       4.2389      0.00000
   1546       4.2430      0.00000
   1547       4.2470      0.00000
   1548       4.2587      0.00000
   1549       4.2622      0.00000
   1550       4.2648      0.00000
   1551       4.2703      0.00000
   1552       4.2789      0.00000
   1553       4.2904      0.00000
   1554       4.3337      0.00000
   1555       4.3380      0.00000
   1556       4.3580      0.00000
   1557       4.3632      0.00000
   1558       4.3747      0.00000
   1559       4.3820      0.00000
   1560       4.3983      0.00000
   1561       4.4072      0.00000
   1562       4.4140      0.00000
   1563       4.4212      0.00000
   1564       4.4318      0.00000
   1565       4.4425      0.00000
   1566       4.4509      0.00000
   1567       4.4606      0.00000
   1568       4.4671      0.00000
   1569       4.4952      0.00000
   1570       4.5034      0.00000
   1571       4.5157      0.00000
   1572       4.5243      0.00000
   1573       4.5433      0.00000
   1574       4.5509      0.00000
   1575       4.5692      0.00000
   1576       4.5763      0.00000
   1577       4.5826      0.00000
   1578       4.5923      0.00000
   1579       4.6138      0.00000
   1580       4.6331      0.00000
   1581       4.6456      0.00000
   1582       4.7008      0.00000
   1583       4.7123      0.00000
   1584       4.7311      0.00000
   1585       4.7513      0.00000
   1586       4.7714      0.00000
   1587       4.7830      0.00000
   1588       4.8352      0.00000
   1589       4.8638      0.00000
   1590       4.8916      0.00000
   1591       4.9201      0.00000
   1592       4.9719      0.00000
   1593       5.0268      0.00000
   1594       5.0851      0.00000
   1595       5.1208      0.00000
   1596       5.1251      0.00000
   1597       5.1863      0.00000
   1598       5.2130      0.00000
   1599       5.2165      0.00000
   1600       5.2511      0.00000
   1601       5.2753      0.00000
   1602       5.3511      0.00000
   1603       5.3994      0.00000
   1604       5.4176      0.00000
   1605       5.5051      0.00000
   1606       5.5055      0.00000
   1607       5.5437      0.00000
   1608       5.5792      0.00000
   1609       5.6614      0.00000
   1610       5.7358      0.00000
   1611       5.7701      0.00000
   1612       5.7993      0.00000
   1613       5.8087      0.00000
   1614       5.8641      0.00000
   1615       5.8905      0.00000
   1616       5.9353      0.00000
   1617       5.9375      0.00000
   1618       5.9404      0.00000
   1619       6.0415      0.00000
   1620       6.1784      0.00000
   1621       6.1875      0.00000
   1622       6.2205      0.00000
   1623       6.2354      0.00000
   1624       6.3282      0.00000
   1625       6.3542      0.00000
   1626       6.3868      0.00000
   1627       6.4282      0.00000
   1628       6.4754      0.00000
   1629       6.4861      0.00000
   1630       6.4999      0.00000
   1631       6.5132      0.00000
   1632       6.5323      0.00000
   1633       6.5507      0.00000
   1634       6.5645      0.00000
   1635       6.5821      0.00000
   1636       6.5919      0.00000
   1637       6.6201      0.00000
   1638       6.6590      0.00000
   1639       6.6720      0.00000
   1640       6.7228      0.00000
   1641       6.7312      0.00000
   1642       6.7638      0.00000
   1643       6.7808      0.00000
   1644       6.7883      0.00000
   1645       6.8056      0.00000
   1646       6.8278      0.00000
   1647       6.8424      0.00000
   1648       6.8598      0.00000
   1649       6.8674      0.00000
   1650       6.8751      0.00000
   1651       6.9030      0.00000
   1652       6.9112      0.00000
   1653       6.9214      0.00000
   1654       6.9292      0.00000
   1655       6.9566      0.00000
   1656       6.9601      0.00000
   1657       6.9753      0.00000
   1658       6.9928      0.00000
   1659       7.0019      0.00000
   1660       7.0133      0.00000
   1661       7.0310      0.00000
   1662       7.0422      0.00000
   1663       7.0455      0.00000
   1664       7.0491      0.00000
   1665       7.0555      0.00000
   1666       7.0745      0.00000
   1667       7.0796      0.00000
   1668       7.0910      0.00000
   1669       7.1119      0.00000
   1670       7.1225      0.00000
   1671       7.1371      0.00000
   1672       7.1481      0.00000
   1673       7.1542      0.00000
   1674       7.1990      0.00000
   1675       7.2063      0.00000
   1676       7.2194      0.00000
   1677       7.2283      0.00000
   1678       7.2452      0.00000
   1679       7.2599      0.00000
   1680       7.2676      0.00000
   1681       7.2785      0.00000
   1682       7.2875      0.00000
   1683       7.2923      0.00000
   1684       7.2988      0.00000
   1685       7.3087      0.00000
   1686       7.3259      0.00000
   1687       7.3351      0.00000
   1688       7.3438      0.00000
   1689       7.3557      0.00000
   1690       7.3779      0.00000
   1691       7.3820      0.00000
   1692       7.3891      0.00000
   1693       7.3996      0.00000
   1694       7.4142      0.00000
   1695       7.4254      0.00000
   1696       7.4383      0.00000
   1697       7.4445      0.00000
   1698       7.4608      0.00000
   1699       7.4822      0.00000
   1700       7.5006      0.00000
   1701       7.5392      0.00000
   1702       7.5520      0.00000
   1703       7.5868      0.00000
   1704       7.5995      0.00000
   1705       7.6268      0.00000
   1706       7.6589      0.00000
   1707       7.6758      0.00000
   1708       7.6875      0.00000
   1709       7.7126      0.00000
   1710       7.7264      0.00000
   1711       7.7399      0.00000
   1712       7.7533      0.00000
   1713       7.7711      0.00000
   1714       7.7919      0.00000
   1715       7.8094      0.00000
   1716       7.8186      0.00000
   1717       7.8434      0.00000
   1718       7.8518      0.00000
   1719       7.8685      0.00000
   1720       7.8879      0.00000
   1721       7.9067      0.00000
   1722       7.9170      0.00000
   1723       7.9444      0.00000
   1724       7.9582      0.00000
   1725       7.9972      0.00000
   1726       8.0244      0.00000
   1727       8.0447      0.00000
   1728       8.0762      0.00000
   1729       8.1284      0.00000
   1730       8.2202      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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      2     -54.8638      1.00000
      3     -54.0079      1.00000
      4     -54.0024      1.00000
      5     -53.9965      1.00000
      6     -53.9705      1.00000
      7     -53.9593      1.00000
      8     -53.9391      1.00000
      9     -53.9348      1.00000
     10     -53.9232      1.00000
     11     -53.9143      1.00000
     12     -53.9129      1.00000
     13     -53.9095      1.00000
     14     -53.9087      1.00000
     15     -53.9072      1.00000
     16     -53.9059      1.00000
     17     -53.9056      1.00000
     18     -53.9032      1.00000
     19     -53.9019      1.00000
     20     -53.9014      1.00000
     21     -53.9005      1.00000
     22     -53.8970      1.00000
     23     -53.8951      1.00000
     24     -53.8944      1.00000
     25     -53.8923      1.00000
     26     -53.8918      1.00000
     27     -53.8911      1.00000
     28     -53.8881      1.00000
     29     -53.8878      1.00000
     30     -53.8840      1.00000
     31     -53.8828      1.00000
     32     -53.8817      1.00000
     33     -53.8798      1.00000
     34     -53.8783      1.00000
     35     -53.8762      1.00000
     36     -53.8709      1.00000
     37     -53.8694      1.00000
     38     -53.8664      1.00000
     39     -53.8657      1.00000
     40     -53.8655      1.00000
     41     -53.8579      1.00000
     42     -53.8578      1.00000
     43     -53.8549      1.00000
     44     -53.8510      1.00000
     45     -53.8495      1.00000
     46     -53.8481      1.00000
     47     -53.8460      1.00000
     48     -53.8459      1.00000
     49     -53.8446      1.00000
     50     -53.8410      1.00000
     51     -53.8405      1.00000
     52     -53.8377      1.00000
     53     -53.8362      1.00000
     54     -53.8346      1.00000
     55     -53.8339      1.00000
     56     -53.8335      1.00000
     57     -53.8259      1.00000
     58     -53.8239      1.00000
     59     -53.8173      1.00000
     60     -53.8044      1.00000
     61     -53.8022      1.00000
     62     -53.7984      1.00000
     63     -53.7982      1.00000
     64     -53.7974      1.00000
     65     -53.7960      1.00000
     66     -53.7918      1.00000
     67     -53.7896      1.00000
     68     -53.7863      1.00000
     69     -53.7844      1.00000
     70     -53.7837      1.00000
     71     -53.7701      1.00000
     72     -53.7644      1.00000
     73     -53.7561      1.00000
     74     -53.7533      1.00000
     75     -53.7514      1.00000
     76     -53.7510      1.00000
     77     -53.7477      1.00000
     78     -53.7437      1.00000
     79     -53.7398      1.00000
     80     -53.7377      1.00000
     81     -53.7376      1.00000
     82     -53.7316      1.00000
     83     -53.7261      1.00000
     84     -53.7167      1.00000
     85     -53.7164      1.00000
     86     -53.7103      1.00000
     87     -53.7086      1.00000
     88     -53.7062      1.00000
     89     -53.7022      1.00000
     90     -53.6940      1.00000
     91     -53.6862      1.00000
     92     -53.6773      1.00000
     93     -53.6746      1.00000
     94     -53.6726      1.00000
     95     -53.6708      1.00000
     96     -53.5942      1.00000
     97     -53.4920      1.00000
     98     -53.4684      1.00000
     99     -49.6784      1.00000
    100     -49.6239      1.00000
    101     -49.6047      1.00000
    102     -49.5909      1.00000
    103     -49.5804      1.00000
    104     -49.5642      1.00000
    105     -49.5627      1.00000
    106     -49.5568      1.00000
    107     -49.5516      1.00000
    108     -49.5457      1.00000
    109     -49.5447      1.00000
    110     -49.5369      1.00000
    111     -49.5367      1.00000
    112     -49.5354      1.00000
    113     -49.5343      1.00000
    114     -49.5318      1.00000
    115     -49.5239      1.00000
    116     -49.5236      1.00000
    117     -49.5220      1.00000
    118     -49.5216      1.00000
    119     -49.5206      1.00000
    120     -49.5176      1.00000
    121     -49.5172      1.00000
    122     -49.5162      1.00000
    123     -49.5152      1.00000
    124     -49.5151      1.00000
    125     -49.5141      1.00000
    126     -49.5136      1.00000
    127     -49.5131      1.00000
    128     -49.5117      1.00000
    129     -49.5086      1.00000
    130     -49.5059      1.00000
    131     -49.5058      1.00000
    132     -49.5043      1.00000
    133     -49.5000      1.00000
    134     -49.4981      1.00000
    135     -49.4980      1.00000
    136     -49.4978      1.00000
    137     -49.4965      1.00000
    138     -49.4954      1.00000
    139     -49.4946      1.00000
    140     -49.4942      1.00000
    141     -49.4931      1.00000
    142     -49.4874      1.00000
    143     -49.4873      1.00000
    144     -49.4872      1.00000
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    146     -49.4824      1.00000
    147     -49.4764      1.00000
    148     -49.4763      1.00000
    149     -49.4759      1.00000
    150     -49.4745      1.00000
    151     -49.4740      1.00000
    152     -49.4732      1.00000
    153     -49.4732      1.00000
    154     -49.4727      1.00000
    155     -49.4712      1.00000
    156     -49.4678      1.00000
    157     -49.4666      1.00000
    158     -49.4642      1.00000
    159     -49.4636      1.00000
    160     -49.4636      1.00000
    161     -49.4615      1.00000
    162     -49.4604      1.00000
    163     -49.4599      1.00000
    164     -49.4597      1.00000
    165     -49.4534      1.00000
    166     -49.4518      1.00000
    167     -49.4513      1.00000
    168     -49.4503      1.00000
    169     -49.4495      1.00000
    170     -49.4478      1.00000
    171     -49.4412      1.00000
    172     -49.4409      1.00000
    173     -49.4405      1.00000
    174     -49.4358      1.00000
    175     -49.4325      1.00000
    176     -49.4325      1.00000
    177     -49.4308      1.00000
    178     -49.4291      1.00000
    179     -49.4280      1.00000
    180     -49.4280      1.00000
    181     -49.4165      1.00000
    182     -49.4116      1.00000
    183     -49.4105      1.00000
    184     -49.4087      1.00000
    185     -49.4062      1.00000
    186     -49.4031      1.00000
    187     -49.3946      1.00000
    188     -49.3835      1.00000
    189     -49.3808      1.00000
    190     -49.3749      1.00000
    191     -49.3702      1.00000
    192     -49.3635      1.00000
    193     -49.3609      1.00000
    194     -49.3417      1.00000
    195     -38.7423      1.00000
    196     -38.7224      1.00000
    197     -38.6761      1.00000
    198     -38.6681      1.00000
    199     -38.6672      1.00000
    200     -38.6671      1.00000
    201     -38.6526      1.00000
    202     -38.6468      1.00000
    203     -38.6462      1.00000
    204     -38.5904      1.00000
    205     -38.5862      1.00000
    206     -38.5853      1.00000
    207     -38.5671      1.00000
    208     -38.5597      1.00000
    209     -38.5069      1.00000
    210     -38.5033      1.00000
    211     -38.5031      1.00000
    212     -38.4989      1.00000
    213     -38.4942      1.00000
    214     -38.4939      1.00000
    215     -38.4866      1.00000
    216     -38.4365      1.00000
    217     -38.4341      1.00000
    218     -38.4256      1.00000
    219     -37.3222      1.00000
    220     -37.3115      1.00000
    221     -37.2998      1.00000
    222     -37.2800      1.00000
    223     -37.1618      1.00000
    224     -37.1538      1.00000
    225     -37.1213      1.00000
    226     -37.1148      1.00000
    227     -37.1140      1.00000
    228     -37.1129      1.00000
    229     -37.1085      1.00000
    230     -37.1060      1.00000
    231     -37.1039      1.00000
    232     -37.0910      1.00000
    233     -37.0808      1.00000
    234     -37.0795      1.00000
    235     -37.0760      1.00000
    236     -37.0754      1.00000
    237     -37.0587      1.00000
    238     -37.0543      1.00000
    239     -37.0539      1.00000
    240     -37.0152      1.00000
    241     -37.0088      1.00000
    242     -37.0077      1.00000
    243     -37.0062      1.00000
    244     -37.0059      1.00000
    245     -36.9967      1.00000
    246     -36.9805      1.00000
    247     -36.9764      1.00000
    248     -36.9661      1.00000
    249     -36.9561      1.00000
    250     -36.9497      1.00000
    251     -36.8981      1.00000
    252     -36.8978      1.00000
    253     -36.8852      1.00000
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    255     -36.8054      1.00000
    256     -36.8032      1.00000
    257     -36.8027      1.00000
    258     -36.7858      1.00000
    259     -36.7655      1.00000
    260     -36.7646      1.00000
    261     -36.7606      1.00000
    262     -36.7594      1.00000
    263     -36.7557      1.00000
    264     -36.7345      1.00000
    265     -36.7341      1.00000
    266     -36.7325      1.00000
    267     -36.7047      1.00000
    268     -36.7011      1.00000
    269     -36.7006      1.00000
    270     -36.6982      1.00000
    271     -36.6967      1.00000
    272     -36.6944      1.00000
    273     -36.6938      1.00000
    274     -36.6865      1.00000
    275     -31.2800      1.00000
    276     -31.2786      1.00000
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   1424       1.7252      1.00000
   1425       1.7338      1.00000
   1426       1.7468      1.00000
   1427       1.7589      1.00000
   1428       1.7635      1.00000
   1429       1.7753      1.00000
   1430       1.7905      1.00000
   1431       1.8141      1.00000
   1432       1.8185      1.00000
   1433       1.9022      1.00000
   1434       1.9131      1.00000
   1435       1.9216      1.00000
   1436       1.9442      1.00000
   1437       2.0843      1.00000
   1438       2.0880      1.00000
   1439       2.0903      1.00000
   1440       2.1388      1.00000
   1441       3.2083      0.35559
   1442       3.2380      0.21050
   1443       3.2392      0.16433
   1444       3.2412      0.12145
   1445       3.2428      0.10901
   1446       3.2711      0.02082
   1447       3.2783      0.01195
   1448       3.2938      0.00382
   1449       3.3012      0.00168
   1450       3.3161      0.00057
   1451       3.3228      0.00023
   1452       3.3298      0.00010
   1453       3.3341      0.00007
   1454       3.3397      0.00004
   1455       3.3454      0.00002
   1456       3.3549      0.00000
   1457       3.3586      0.00000
   1458       3.3593      0.00000
   1459       3.3615      0.00000
   1460       3.3665      0.00000
   1461       3.3702      0.00000
   1462       3.3777      0.00000
   1463       3.3825      0.00000
   1464       3.3842      0.00000
   1465       3.3874      0.00000
   1466       3.4059      0.00000
   1467       3.4166      0.00000
   1468       3.4356      0.00000
   1469       3.4372      0.00000
   1470       3.4461      0.00000
   1471       3.4491      0.00000
   1472       3.4512      0.00000
   1473       3.4558      0.00000
   1474       3.4596      0.00000
   1475       3.4643      0.00000
   1476       3.4708      0.00000
   1477       3.4737      0.00000
   1478       3.4856      0.00000
   1479       3.4898      0.00000
   1480       3.4950      0.00000
   1481       3.5035      0.00000
   1482       3.5097      0.00000
   1483       3.5112      0.00000
   1484       3.5219      0.00000
   1485       3.5329      0.00000
   1486       3.5871      0.00000
   1487       3.5895      0.00000
   1488       3.5927      0.00000
   1489       3.5993      0.00000
   1490       3.6045      0.00000
   1491       3.6090      0.00000
   1492       3.6157      0.00000
   1493       3.6210      0.00000
   1494       3.6265      0.00000
   1495       3.6312      0.00000
   1496       3.6445      0.00000
   1497       3.6494      0.00000
   1498       3.6559      0.00000
   1499       3.6637      0.00000
   1500       3.6742      0.00000
   1501       3.7276      0.00000
   1502       3.7496      0.00000
   1503       3.7598      0.00000
   1504       3.7629      0.00000
   1505       3.8419      0.00000
   1506       3.9015      0.00000
   1507       3.9145      0.00000
   1508       3.9318      0.00000
   1509       3.9386      0.00000
   1510       3.9433      0.00000
   1511       3.9506      0.00000
   1512       3.9663      0.00000
   1513       3.9768      0.00000
   1514       3.9794      0.00000
   1515       3.9816      0.00000
   1516       3.9905      0.00000
   1517       3.9930      0.00000
   1518       3.9965      0.00000
   1519       4.0005      0.00000
   1520       4.0044      0.00000
   1521       4.0172      0.00000
   1522       4.0277      0.00000
   1523       4.0382      0.00000
   1524       4.0502      0.00000
   1525       4.0525      0.00000
   1526       4.0684      0.00000
   1527       4.0796      0.00000
   1528       4.1189      0.00000
   1529       4.1253      0.00000
   1530       4.1267      0.00000
   1531       4.1474      0.00000
   1532       4.1534      0.00000
   1533       4.1699      0.00000
   1534       4.1726      0.00000
   1535       4.1877      0.00000
   1536       4.1911      0.00000
   1537       4.2008      0.00000
   1538       4.2048      0.00000
   1539       4.2079      0.00000
   1540       4.2108      0.00000
   1541       4.2169      0.00000
   1542       4.2211      0.00000
   1543       4.2285      0.00000
   1544       4.2343      0.00000
   1545       4.2385      0.00000
   1546       4.2425      0.00000
   1547       4.2481      0.00000
   1548       4.2571      0.00000
   1549       4.2625      0.00000
   1550       4.2652      0.00000
   1551       4.2703      0.00000
   1552       4.2789      0.00000
   1553       4.2926      0.00000
   1554       4.3342      0.00000
   1555       4.3365      0.00000
   1556       4.3580      0.00000
   1557       4.3643      0.00000
   1558       4.3774      0.00000
   1559       4.3841      0.00000
   1560       4.3975      0.00000
   1561       4.4066      0.00000
   1562       4.4115      0.00000
   1563       4.4194      0.00000
   1564       4.4369      0.00000
   1565       4.4431      0.00000
   1566       4.4461      0.00000
   1567       4.4611      0.00000
   1568       4.4726      0.00000
   1569       4.4975      0.00000
   1570       4.5036      0.00000
   1571       4.5124      0.00000
   1572       4.5235      0.00000
   1573       4.5488      0.00000
   1574       4.5587      0.00000
   1575       4.5595      0.00000
   1576       4.5712      0.00000
   1577       4.5782      0.00000
   1578       4.5853      0.00000
   1579       4.6110      0.00000
   1580       4.6117      0.00000
   1581       4.6857      0.00000
   1582       4.6947      0.00000
   1583       4.7239      0.00000
   1584       4.7417      0.00000
   1585       4.7704      0.00000
   1586       4.7823      0.00000
   1587       4.8014      0.00000
   1588       4.8170      0.00000
   1589       4.8578      0.00000
   1590       4.8812      0.00000
   1591       4.9051      0.00000
   1592       4.9797      0.00000
   1593       5.0038      0.00000
   1594       5.1050      0.00000
   1595       5.1294      0.00000
   1596       5.1364      0.00000
   1597       5.1807      0.00000
   1598       5.2112      0.00000
   1599       5.2713      0.00000
   1600       5.2933      0.00000
   1601       5.3262      0.00000
   1602       5.3640      0.00000
   1603       5.3717      0.00000
   1604       5.4109      0.00000
   1605       5.4503      0.00000
   1606       5.4691      0.00000
   1607       5.5221      0.00000
   1608       5.6228      0.00000
   1609       5.6878      0.00000
   1610       5.7340      0.00000
   1611       5.7626      0.00000
   1612       5.7693      0.00000
   1613       5.7750      0.00000
   1614       5.8521      0.00000
   1615       5.8663      0.00000
   1616       5.8668      0.00000
   1617       6.0100      0.00000
   1618       6.0515      0.00000
   1619       6.1027      0.00000
   1620       6.1664      0.00000
   1621       6.1780      0.00000
   1622       6.1925      0.00000
   1623       6.2566      0.00000
   1624       6.3296      0.00000
   1625       6.3609      0.00000
   1626       6.4036      0.00000
   1627       6.4279      0.00000
   1628       6.4462      0.00000
   1629       6.4601      0.00000
   1630       6.4907      0.00000
   1631       6.4977      0.00000
   1632       6.5121      0.00000
   1633       6.5433      0.00000
   1634       6.5566      0.00000
   1635       6.5657      0.00000
   1636       6.6043      0.00000
   1637       6.6180      0.00000
   1638       6.6567      0.00000
   1639       6.6771      0.00000
   1640       6.6983      0.00000
   1641       6.7227      0.00000
   1642       6.7718      0.00000
   1643       6.7871      0.00000
   1644       6.8004      0.00000
   1645       6.8045      0.00000
   1646       6.8341      0.00000
   1647       6.8387      0.00000
   1648       6.8486      0.00000
   1649       6.8667      0.00000
   1650       6.8805      0.00000
   1651       6.9054      0.00000
   1652       6.9105      0.00000
   1653       6.9341      0.00000
   1654       6.9483      0.00000
   1655       6.9556      0.00000
   1656       6.9762      0.00000
   1657       6.9849      0.00000
   1658       6.9983      0.00000
   1659       7.0088      0.00000
   1660       7.0111      0.00000
   1661       7.0278      0.00000
   1662       7.0355      0.00000
   1663       7.0419      0.00000
   1664       7.0481      0.00000
   1665       7.0534      0.00000
   1666       7.0638      0.00000
   1667       7.0853      0.00000
   1668       7.0959      0.00000
   1669       7.1073      0.00000
   1670       7.1201      0.00000
   1671       7.1323      0.00000
   1672       7.1451      0.00000
   1673       7.1667      0.00000
   1674       7.1760      0.00000
   1675       7.1956      0.00000
   1676       7.2143      0.00000
   1677       7.2303      0.00000
   1678       7.2501      0.00000
   1679       7.2537      0.00000
   1680       7.2603      0.00000
   1681       7.2708      0.00000
   1682       7.2883      0.00000
   1683       7.2924      0.00000
   1684       7.3026      0.00000
   1685       7.3165      0.00000
   1686       7.3261      0.00000
   1687       7.3375      0.00000
   1688       7.3444      0.00000
   1689       7.3480      0.00000
   1690       7.3663      0.00000
   1691       7.3707      0.00000
   1692       7.3809      0.00000
   1693       7.3865      0.00000
   1694       7.3997      0.00000
   1695       7.4107      0.00000
   1696       7.4440      0.00000
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   1700       7.5038      0.00000
   1701       7.5212      0.00000
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   1703       7.5668      0.00000
   1704       7.5881      0.00000
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   1709       7.7104      0.00000
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   1713       7.7713      0.00000
   1714       7.7832      0.00000
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   1721       7.9060      0.00000
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   1727       8.0490      0.00000
   1728       8.0649      0.00000
   1729       8.1448      0.00000
   1730       8.1910      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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      2     -54.8638      1.00000
      3     -54.0079      1.00000
      4     -54.0024      1.00000
      5     -53.9965      1.00000
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      7     -53.9593      1.00000
      8     -53.9391      1.00000
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     10     -53.9232      1.00000
     11     -53.9143      1.00000
     12     -53.9129      1.00000
     13     -53.9095      1.00000
     14     -53.9087      1.00000
     15     -53.9072      1.00000
     16     -53.9059      1.00000
     17     -53.9056      1.00000
     18     -53.9032      1.00000
     19     -53.9019      1.00000
     20     -53.9014      1.00000
     21     -53.9005      1.00000
     22     -53.8970      1.00000
     23     -53.8951      1.00000
     24     -53.8944      1.00000
     25     -53.8923      1.00000
     26     -53.8918      1.00000
     27     -53.8911      1.00000
     28     -53.8881      1.00000
     29     -53.8878      1.00000
     30     -53.8840      1.00000
     31     -53.8828      1.00000
     32     -53.8817      1.00000
     33     -53.8798      1.00000
     34     -53.8783      1.00000
     35     -53.8762      1.00000
     36     -53.8709      1.00000
     37     -53.8694      1.00000
     38     -53.8664      1.00000
     39     -53.8657      1.00000
     40     -53.8655      1.00000
     41     -53.8579      1.00000
     42     -53.8578      1.00000
     43     -53.8549      1.00000
     44     -53.8510      1.00000
     45     -53.8495      1.00000
     46     -53.8481      1.00000
     47     -53.8460      1.00000
     48     -53.8459      1.00000
     49     -53.8446      1.00000
     50     -53.8410      1.00000
     51     -53.8405      1.00000
     52     -53.8377      1.00000
     53     -53.8362      1.00000
     54     -53.8346      1.00000
     55     -53.8339      1.00000
     56     -53.8335      1.00000
     57     -53.8259      1.00000
     58     -53.8239      1.00000
     59     -53.8173      1.00000
     60     -53.8044      1.00000
     61     -53.8022      1.00000
     62     -53.7984      1.00000
     63     -53.7982      1.00000
     64     -53.7974      1.00000
     65     -53.7960      1.00000
     66     -53.7918      1.00000
     67     -53.7896      1.00000
     68     -53.7863      1.00000
     69     -53.7844      1.00000
     70     -53.7837      1.00000
     71     -53.7701      1.00000
     72     -53.7644      1.00000
     73     -53.7561      1.00000
     74     -53.7533      1.00000
     75     -53.7514      1.00000
     76     -53.7510      1.00000
     77     -53.7477      1.00000
     78     -53.7437      1.00000
     79     -53.7398      1.00000
     80     -53.7377      1.00000
     81     -53.7376      1.00000
     82     -53.7316      1.00000
     83     -53.7261      1.00000
     84     -53.7167      1.00000
     85     -53.7164      1.00000
     86     -53.7103      1.00000
     87     -53.7086      1.00000
     88     -53.7062      1.00000
     89     -53.7022      1.00000
     90     -53.6940      1.00000
     91     -53.6862      1.00000
     92     -53.6773      1.00000
     93     -53.6746      1.00000
     94     -53.6726      1.00000
     95     -53.6708      1.00000
     96     -53.5942      1.00000
     97     -53.4920      1.00000
     98     -53.4684      1.00000
     99     -49.6784      1.00000
    100     -49.6239      1.00000
    101     -49.6047      1.00000
    102     -49.5909      1.00000
    103     -49.5804      1.00000
    104     -49.5642      1.00000
    105     -49.5627      1.00000
    106     -49.5568      1.00000
    107     -49.5516      1.00000
    108     -49.5457      1.00000
    109     -49.5447      1.00000
    110     -49.5369      1.00000
    111     -49.5367      1.00000
    112     -49.5354      1.00000
    113     -49.5343      1.00000
    114     -49.5318      1.00000
    115     -49.5239      1.00000
    116     -49.5236      1.00000
    117     -49.5220      1.00000
    118     -49.5216      1.00000
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    120     -49.5176      1.00000
    121     -49.5172      1.00000
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    123     -49.5152      1.00000
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    125     -49.5141      1.00000
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    127     -49.5131      1.00000
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    129     -49.5086      1.00000
    130     -49.5059      1.00000
    131     -49.5058      1.00000
    132     -49.5043      1.00000
    133     -49.5000      1.00000
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    135     -49.4980      1.00000
    136     -49.4978      1.00000
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    138     -49.4954      1.00000
    139     -49.4946      1.00000
    140     -49.4942      1.00000
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    142     -49.4874      1.00000
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    144     -49.4872      1.00000
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    149     -49.4759      1.00000
    150     -49.4745      1.00000
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    159     -49.4636      1.00000
    160     -49.4636      1.00000
    161     -49.4615      1.00000
    162     -49.4604      1.00000
    163     -49.4599      1.00000
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    165     -49.4534      1.00000
    166     -49.4518      1.00000
    167     -49.4513      1.00000
    168     -49.4503      1.00000
    169     -49.4495      1.00000
    170     -49.4478      1.00000
    171     -49.4412      1.00000
    172     -49.4409      1.00000
    173     -49.4405      1.00000
    174     -49.4358      1.00000
    175     -49.4325      1.00000
    176     -49.4325      1.00000
    177     -49.4308      1.00000
    178     -49.4291      1.00000
    179     -49.4280      1.00000
    180     -49.4280      1.00000
    181     -49.4165      1.00000
    182     -49.4116      1.00000
    183     -49.4105      1.00000
    184     -49.4087      1.00000
    185     -49.4062      1.00000
    186     -49.4031      1.00000
    187     -49.3946      1.00000
    188     -49.3835      1.00000
    189     -49.3808      1.00000
    190     -49.3749      1.00000
    191     -49.3702      1.00000
    192     -49.3635      1.00000
    193     -49.3609      1.00000
    194     -49.3417      1.00000
    195     -38.7423      1.00000
    196     -38.7224      1.00000
    197     -38.6761      1.00000
    198     -38.6681      1.00000
    199     -38.6672      1.00000
    200     -38.6671      1.00000
    201     -38.6526      1.00000
    202     -38.6468      1.00000
    203     -38.6462      1.00000
    204     -38.5904      1.00000
    205     -38.5862      1.00000
    206     -38.5853      1.00000
    207     -38.5671      1.00000
    208     -38.5597      1.00000
    209     -38.5069      1.00000
    210     -38.5033      1.00000
    211     -38.5031      1.00000
    212     -38.4989      1.00000
    213     -38.4942      1.00000
    214     -38.4939      1.00000
    215     -38.4866      1.00000
    216     -38.4365      1.00000
    217     -38.4341      1.00000
    218     -38.4256      1.00000
    219     -37.3222      1.00000
    220     -37.3115      1.00000
    221     -37.2998      1.00000
    222     -37.2800      1.00000
    223     -37.1618      1.00000
    224     -37.1538      1.00000
    225     -37.1213      1.00000
    226     -37.1148      1.00000
    227     -37.1140      1.00000
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    229     -37.1085      1.00000
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    232     -37.0910      1.00000
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    240     -37.0152      1.00000
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    243     -37.0062      1.00000
    244     -37.0059      1.00000
    245     -36.9967      1.00000
    246     -36.9805      1.00000
    247     -36.9764      1.00000
    248     -36.9661      1.00000
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    250     -36.9497      1.00000
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    255     -36.8054      1.00000
    256     -36.8032      1.00000
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    258     -36.7858      1.00000
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    261     -36.7606      1.00000
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    264     -36.7345      1.00000
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    266     -36.7325      1.00000
    267     -36.7047      1.00000
    268     -36.7011      1.00000
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    270     -36.6982      1.00000
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   1419       1.6800      1.00000
   1420       1.6877      1.00000
   1421       1.7014      1.00000
   1422       1.7085      1.00000
   1423       1.7160      1.00000
   1424       1.7257      1.00000
   1425       1.7351      1.00000
   1426       1.7455      1.00000
   1427       1.7570      1.00000
   1428       1.7627      1.00000
   1429       1.7790      1.00000
   1430       1.7956      1.00000
   1431       1.8122      1.00000
   1432       1.8149      1.00000
   1433       1.9020      1.00000
   1434       1.9130      1.00000
   1435       1.9215      1.00000
   1436       1.9440      1.00000
   1437       2.0851      1.00000
   1438       2.0880      1.00000
   1439       2.0896      1.00000
   1440       2.1388      1.00000
   1441       3.2084      0.35535
   1442       3.2378      0.20958
   1443       3.2393      0.16529
   1444       3.2413      0.12080
   1445       3.2429      0.10955
   1446       3.2713      0.02037
   1447       3.2783      0.01198
   1448       3.2924      0.00423
   1449       3.3022      0.00157
   1450       3.3161      0.00057
   1451       3.3230      0.00022
   1452       3.3297      0.00010
   1453       3.3341      0.00007
   1454       3.3400      0.00003
   1455       3.3453      0.00002
   1456       3.3549      0.00001
   1457       3.3583      0.00000
   1458       3.3596      0.00000
   1459       3.3608      0.00000
   1460       3.3670      0.00000
   1461       3.3708      0.00000
   1462       3.3774      0.00000
   1463       3.3823      0.00000
   1464       3.3844      0.00000
   1465       3.3874      0.00000
   1466       3.4057      0.00000
   1467       3.4166      0.00000
   1468       3.4353      0.00000
   1469       3.4378      0.00000
   1470       3.4464      0.00000
   1471       3.4482      0.00000
   1472       3.4519      0.00000
   1473       3.4557      0.00000
   1474       3.4597      0.00000
   1475       3.4639      0.00000
   1476       3.4707      0.00000
   1477       3.4730      0.00000
   1478       3.4850      0.00000
   1479       3.4906      0.00000
   1480       3.4956      0.00000
   1481       3.5038      0.00000
   1482       3.5098      0.00000
   1483       3.5109      0.00000
   1484       3.5219      0.00000
   1485       3.5325      0.00000
   1486       3.5872      0.00000
   1487       3.5895      0.00000
   1488       3.5927      0.00000
   1489       3.5994      0.00000
   1490       3.6038      0.00000
   1491       3.6101      0.00000
   1492       3.6156      0.00000
   1493       3.6206      0.00000
   1494       3.6270      0.00000
   1495       3.6305      0.00000
   1496       3.6440      0.00000
   1497       3.6503      0.00000
   1498       3.6562      0.00000
   1499       3.6635      0.00000
   1500       3.6740      0.00000
   1501       3.7276      0.00000
   1502       3.7494      0.00000
   1503       3.7601      0.00000
   1504       3.7627      0.00000
   1505       3.8419      0.00000
   1506       3.9016      0.00000
   1507       3.9144      0.00000
   1508       3.9326      0.00000
   1509       3.9392      0.00000
   1510       3.9417      0.00000
   1511       3.9507      0.00000
   1512       3.9658      0.00000
   1513       3.9766      0.00000
   1514       3.9800      0.00000
   1515       3.9817      0.00000
   1516       3.9906      0.00000
   1517       3.9939      0.00000
   1518       3.9951      0.00000
   1519       4.0001      0.00000
   1520       4.0068      0.00000
   1521       4.0156      0.00000
   1522       4.0279      0.00000
   1523       4.0386      0.00000
   1524       4.0503      0.00000
   1525       4.0520      0.00000
   1526       4.0684      0.00000
   1527       4.0794      0.00000
   1528       4.1186      0.00000
   1529       4.1256      0.00000
   1530       4.1266      0.00000
   1531       4.1476      0.00000
   1532       4.1532      0.00000
   1533       4.1702      0.00000
   1534       4.1740      0.00000
   1535       4.1882      0.00000
   1536       4.1906      0.00000
   1537       4.2025      0.00000
   1538       4.2042      0.00000
   1539       4.2073      0.00000
   1540       4.2108      0.00000
   1541       4.2180      0.00000
   1542       4.2224      0.00000
   1543       4.2273      0.00000
   1544       4.2362      0.00000
   1545       4.2392      0.00000
   1546       4.2433      0.00000
   1547       4.2478      0.00000
   1548       4.2584      0.00000
   1549       4.2610      0.00000
   1550       4.2657      0.00000
   1551       4.2703      0.00000
   1552       4.2794      0.00000
   1553       4.2925      0.00000
   1554       4.3357      0.00000
   1555       4.3372      0.00000
   1556       4.3596      0.00000
   1557       4.3650      0.00000
   1558       4.3773      0.00000
   1559       4.3818      0.00000
   1560       4.3982      0.00000
   1561       4.4050      0.00000
   1562       4.4098      0.00000
   1563       4.4196      0.00000
   1564       4.4338      0.00000
   1565       4.4449      0.00000
   1566       4.4535      0.00000
   1567       4.4556      0.00000
   1568       4.4697      0.00000
   1569       4.4954      0.00000
   1570       4.5121      0.00000
   1571       4.5228      0.00000
   1572       4.5230      0.00000
   1573       4.5541      0.00000
   1574       4.5653      0.00000
   1575       4.5672      0.00000
   1576       4.5772      0.00000
   1577       4.5868      0.00000
   1578       4.5920      0.00000
   1579       4.6000      0.00000
   1580       4.6356      0.00000
   1581       4.6525      0.00000
   1582       4.6932      0.00000
   1583       4.7358      0.00000
   1584       4.7662      0.00000
   1585       4.7704      0.00000
   1586       4.7769      0.00000
   1587       4.7963      0.00000
   1588       4.8655      0.00000
   1589       4.8751      0.00000
   1590       4.9050      0.00000
   1591       4.9117      0.00000
   1592       4.9571      0.00000
   1593       5.0095      0.00000
   1594       5.0921      0.00000
   1595       5.1307      0.00000
   1596       5.1389      0.00000
   1597       5.1978      0.00000
   1598       5.2558      0.00000
   1599       5.2849      0.00000
   1600       5.2994      0.00000
   1601       5.3475      0.00000
   1602       5.4047      0.00000
   1603       5.4399      0.00000
   1604       5.4403      0.00000
   1605       5.4588      0.00000
   1606       5.5337      0.00000
   1607       5.5453      0.00000
   1608       5.6308      0.00000
   1609       5.6690      0.00000
   1610       5.7242      0.00000
   1611       5.7697      0.00000
   1612       5.7928      0.00000
   1613       5.8097      0.00000
   1614       5.8429      0.00000
   1615       5.8964      0.00000
   1616       5.9646      0.00000
   1617       6.0183      0.00000
   1618       6.0190      0.00000
   1619       6.0840      0.00000
   1620       6.1786      0.00000
   1621       6.2141      0.00000
   1622       6.2146      0.00000
   1623       6.2508      0.00000
   1624       6.3149      0.00000
   1625       6.3758      0.00000
   1626       6.4041      0.00000
   1627       6.4194      0.00000
   1628       6.4733      0.00000
   1629       6.4784      0.00000
   1630       6.4902      0.00000
   1631       6.5224      0.00000
   1632       6.5411      0.00000
   1633       6.5480      0.00000
   1634       6.5512      0.00000
   1635       6.5786      0.00000
   1636       6.5918      0.00000
   1637       6.6279      0.00000
   1638       6.6406      0.00000
   1639       6.6624      0.00000
   1640       6.7239      0.00000
   1641       6.7377      0.00000
   1642       6.7669      0.00000
   1643       6.7811      0.00000
   1644       6.7925      0.00000
   1645       6.8078      0.00000
   1646       6.8215      0.00000
   1647       6.8408      0.00000
   1648       6.8592      0.00000
   1649       6.8679      0.00000
   1650       6.8781      0.00000
   1651       6.8996      0.00000
   1652       6.9188      0.00000
   1653       6.9302      0.00000
   1654       6.9418      0.00000
   1655       6.9553      0.00000
   1656       6.9727      0.00000
   1657       6.9790      0.00000
   1658       6.9939      0.00000
   1659       7.0041      0.00000
   1660       7.0091      0.00000
   1661       7.0196      0.00000
   1662       7.0303      0.00000
   1663       7.0444      0.00000
   1664       7.0569      0.00000
   1665       7.0692      0.00000
   1666       7.0798      0.00000
   1667       7.0888      0.00000
   1668       7.0928      0.00000
   1669       7.1139      0.00000
   1670       7.1222      0.00000
   1671       7.1343      0.00000
   1672       7.1427      0.00000
   1673       7.1564      0.00000
   1674       7.1739      0.00000
   1675       7.2019      0.00000
   1676       7.2187      0.00000
   1677       7.2302      0.00000
   1678       7.2492      0.00000
   1679       7.2603      0.00000
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   1681       7.2781      0.00000
   1682       7.2867      0.00000
   1683       7.2915      0.00000
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   1685       7.3152      0.00000
   1686       7.3233      0.00000
   1687       7.3298      0.00000
   1688       7.3371      0.00000
   1689       7.3507      0.00000
   1690       7.3548      0.00000
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   1692       7.3844      0.00000
   1693       7.3967      0.00000
   1694       7.4030      0.00000
   1695       7.4134      0.00000
   1696       7.4252      0.00000
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   1700       7.5101      0.00000
   1701       7.5202      0.00000
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   1703       7.5666      0.00000
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   1709       7.7274      0.00000
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   1727       8.0276      0.00000
   1728       8.0886      0.00000
   1729       8.1209      0.00000
   1730       8.1587      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
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      2     -54.8638      1.00000
      3     -54.0079      1.00000
      4     -54.0024      1.00000
      5     -53.9965      1.00000
      6     -53.9705      1.00000
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     10     -53.9232      1.00000
     11     -53.9143      1.00000
     12     -53.9129      1.00000
     13     -53.9095      1.00000
     14     -53.9087      1.00000
     15     -53.9072      1.00000
     16     -53.9059      1.00000
     17     -53.9056      1.00000
     18     -53.9032      1.00000
     19     -53.9019      1.00000
     20     -53.9014      1.00000
     21     -53.9005      1.00000
     22     -53.8970      1.00000
     23     -53.8951      1.00000
     24     -53.8944      1.00000
     25     -53.8923      1.00000
     26     -53.8918      1.00000
     27     -53.8911      1.00000
     28     -53.8881      1.00000
     29     -53.8878      1.00000
     30     -53.8840      1.00000
     31     -53.8828      1.00000
     32     -53.8817      1.00000
     33     -53.8798      1.00000
     34     -53.8783      1.00000
     35     -53.8762      1.00000
     36     -53.8709      1.00000
     37     -53.8694      1.00000
     38     -53.8664      1.00000
     39     -53.8657      1.00000
     40     -53.8655      1.00000
     41     -53.8579      1.00000
     42     -53.8578      1.00000
     43     -53.8549      1.00000
     44     -53.8510      1.00000
     45     -53.8495      1.00000
     46     -53.8481      1.00000
     47     -53.8460      1.00000
     48     -53.8459      1.00000
     49     -53.8446      1.00000
     50     -53.8410      1.00000
     51     -53.8405      1.00000
     52     -53.8377      1.00000
     53     -53.8362      1.00000
     54     -53.8346      1.00000
     55     -53.8339      1.00000
     56     -53.8335      1.00000
     57     -53.8259      1.00000
     58     -53.8239      1.00000
     59     -53.8173      1.00000
     60     -53.8044      1.00000
     61     -53.8022      1.00000
     62     -53.7984      1.00000
     63     -53.7982      1.00000
     64     -53.7974      1.00000
     65     -53.7960      1.00000
     66     -53.7918      1.00000
     67     -53.7896      1.00000
     68     -53.7863      1.00000
     69     -53.7844      1.00000
     70     -53.7837      1.00000
     71     -53.7701      1.00000
     72     -53.7644      1.00000
     73     -53.7561      1.00000
     74     -53.7533      1.00000
     75     -53.7514      1.00000
     76     -53.7510      1.00000
     77     -53.7477      1.00000
     78     -53.7437      1.00000
     79     -53.7398      1.00000
     80     -53.7377      1.00000
     81     -53.7376      1.00000
     82     -53.7316      1.00000
     83     -53.7261      1.00000
     84     -53.7167      1.00000
     85     -53.7164      1.00000
     86     -53.7103      1.00000
     87     -53.7086      1.00000
     88     -53.7062      1.00000
     89     -53.7022      1.00000
     90     -53.6940      1.00000
     91     -53.6862      1.00000
     92     -53.6773      1.00000
     93     -53.6746      1.00000
     94     -53.6726      1.00000
     95     -53.6708      1.00000
     96     -53.5942      1.00000
     97     -53.4920      1.00000
     98     -53.4684      1.00000
     99     -49.6784      1.00000
    100     -49.6239      1.00000
    101     -49.6047      1.00000
    102     -49.5909      1.00000
    103     -49.5804      1.00000
    104     -49.5642      1.00000
    105     -49.5627      1.00000
    106     -49.5568      1.00000
    107     -49.5516      1.00000
    108     -49.5457      1.00000
    109     -49.5447      1.00000
    110     -49.5369      1.00000
    111     -49.5367      1.00000
    112     -49.5354      1.00000
    113     -49.5343      1.00000
    114     -49.5318      1.00000
    115     -49.5239      1.00000
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    117     -49.5220      1.00000
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    120     -49.5176      1.00000
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    128     -49.5117      1.00000
    129     -49.5086      1.00000
    130     -49.5059      1.00000
    131     -49.5058      1.00000
    132     -49.5043      1.00000
    133     -49.5000      1.00000
    134     -49.4981      1.00000
    135     -49.4980      1.00000
    136     -49.4978      1.00000
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    138     -49.4954      1.00000
    139     -49.4946      1.00000
    140     -49.4942      1.00000
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    150     -49.4745      1.00000
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    159     -49.4636      1.00000
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    161     -49.4615      1.00000
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    165     -49.4534      1.00000
    166     -49.4518      1.00000
    167     -49.4513      1.00000
    168     -49.4503      1.00000
    169     -49.4495      1.00000
    170     -49.4478      1.00000
    171     -49.4412      1.00000
    172     -49.4409      1.00000
    173     -49.4405      1.00000
    174     -49.4358      1.00000
    175     -49.4325      1.00000
    176     -49.4325      1.00000
    177     -49.4308      1.00000
    178     -49.4291      1.00000
    179     -49.4280      1.00000
    180     -49.4280      1.00000
    181     -49.4165      1.00000
    182     -49.4116      1.00000
    183     -49.4105      1.00000
    184     -49.4087      1.00000
    185     -49.4062      1.00000
    186     -49.4031      1.00000
    187     -49.3946      1.00000
    188     -49.3835      1.00000
    189     -49.3808      1.00000
    190     -49.3749      1.00000
    191     -49.3702      1.00000
    192     -49.3635      1.00000
    193     -49.3609      1.00000
    194     -49.3417      1.00000
    195     -38.7423      1.00000
    196     -38.7224      1.00000
    197     -38.6761      1.00000
    198     -38.6681      1.00000
    199     -38.6672      1.00000
    200     -38.6671      1.00000
    201     -38.6526      1.00000
    202     -38.6468      1.00000
    203     -38.6462      1.00000
    204     -38.5904      1.00000
    205     -38.5862      1.00000
    206     -38.5853      1.00000
    207     -38.5671      1.00000
    208     -38.5597      1.00000
    209     -38.5069      1.00000
    210     -38.5033      1.00000
    211     -38.5031      1.00000
    212     -38.4989      1.00000
    213     -38.4942      1.00000
    214     -38.4939      1.00000
    215     -38.4866      1.00000
    216     -38.4365      1.00000
    217     -38.4341      1.00000
    218     -38.4256      1.00000
    219     -37.3222      1.00000
    220     -37.3115      1.00000
    221     -37.2998      1.00000
    222     -37.2800      1.00000
    223     -37.1618      1.00000
    224     -37.1538      1.00000
    225     -37.1213      1.00000
    226     -37.1148      1.00000
    227     -37.1140      1.00000
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    238     -37.0543      1.00000
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    240     -37.0152      1.00000
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    243     -37.0062      1.00000
    244     -37.0059      1.00000
    245     -36.9967      1.00000
    246     -36.9805      1.00000
    247     -36.9764      1.00000
    248     -36.9661      1.00000
    249     -36.9561      1.00000
    250     -36.9497      1.00000
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    255     -36.8054      1.00000
    256     -36.8032      1.00000
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    261     -36.7606      1.00000
    262     -36.7594      1.00000
    263     -36.7557      1.00000
    264     -36.7345      1.00000
    265     -36.7341      1.00000
    266     -36.7325      1.00000
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   1414       1.6422      1.00000
   1415       1.6451      1.00000
   1416       1.6516      1.00000
   1417       1.6550      1.00000
   1418       1.6647      1.00000
   1419       1.6815      1.00000
   1420       1.6881      1.00000
   1421       1.7021      1.00000
   1422       1.7063      1.00000
   1423       1.7164      1.00000
   1424       1.7255      1.00000
   1425       1.7360      1.00000
   1426       1.7448      1.00000
   1427       1.7563      1.00000
   1428       1.7632      1.00000
   1429       1.7796      1.00000
   1430       1.7962      1.00000
   1431       1.8113      1.00000
   1432       1.8151      1.00000
   1433       1.9021      1.00000
   1434       1.9127      1.00000
   1435       1.9218      1.00000
   1436       1.9441      1.00000
   1437       2.0840      1.00000
   1438       2.0874      1.00000
   1439       2.0912      1.00000
   1440       2.1388      1.00000
   1441       3.2085      0.35525
   1442       3.2378      0.20917
   1443       3.2393      0.16535
   1444       3.2410      0.12187
   1445       3.2431      0.10913
   1446       3.2716      0.02002
   1447       3.2780      0.01226
   1448       3.2925      0.00419
   1449       3.3023      0.00156
   1450       3.3159      0.00058
   1451       3.3229      0.00022
   1452       3.3298      0.00010
   1453       3.3341      0.00007
   1454       3.3401      0.00003
   1455       3.3453      0.00002
   1456       3.3569      0.00000
   1457       3.3576      0.00000
   1458       3.3579      0.00000
   1459       3.3619      0.00000
   1460       3.3664      0.00000
   1461       3.3706      0.00000
   1462       3.3781      0.00000
   1463       3.3818      0.00000
   1464       3.3841      0.00000
   1465       3.3871      0.00000
   1466       3.4059      0.00000
   1467       3.4166      0.00000
   1468       3.4360      0.00000
   1469       3.4376      0.00000
   1470       3.4461      0.00000
   1471       3.4481      0.00000
   1472       3.4523      0.00000
   1473       3.4553      0.00000
   1474       3.4589      0.00000
   1475       3.4647      0.00000
   1476       3.4705      0.00000
   1477       3.4732      0.00000
   1478       3.4857      0.00000
   1479       3.4898      0.00000
   1480       3.4949      0.00000
   1481       3.5029      0.00000
   1482       3.5103      0.00000
   1483       3.5143      0.00000
   1484       3.5217      0.00000
   1485       3.5300      0.00000
   1486       3.5876      0.00000
   1487       3.5892      0.00000
   1488       3.5925      0.00000
   1489       3.5996      0.00000
   1490       3.6040      0.00000
   1491       3.6095      0.00000
   1492       3.6156      0.00000
   1493       3.6209      0.00000
   1494       3.6271      0.00000
   1495       3.6308      0.00000
   1496       3.6438      0.00000
   1497       3.6498      0.00000
   1498       3.6562      0.00000
   1499       3.6636      0.00000
   1500       3.6740      0.00000
   1501       3.7276      0.00000
   1502       3.7496      0.00000
   1503       3.7597      0.00000
   1504       3.7629      0.00000
   1505       3.8419      0.00000
   1506       3.9016      0.00000
   1507       3.9145      0.00000
   1508       3.9324      0.00000
   1509       3.9378      0.00000
   1510       3.9432      0.00000
   1511       3.9508      0.00000
   1512       3.9659      0.00000
   1513       3.9767      0.00000
   1514       3.9793      0.00000
   1515       3.9815      0.00000
   1516       3.9918      0.00000
   1517       3.9932      0.00000
   1518       3.9961      0.00000
   1519       4.0011      0.00000
   1520       4.0035      0.00000
   1521       4.0162      0.00000
   1522       4.0277      0.00000
   1523       4.0388      0.00000
   1524       4.0503      0.00000
   1525       4.0523      0.00000
   1526       4.0682      0.00000
   1527       4.0794      0.00000
   1528       4.1184      0.00000
   1529       4.1252      0.00000
   1530       4.1264      0.00000
   1531       4.1485      0.00000
   1532       4.1530      0.00000
   1533       4.1702      0.00000
   1534       4.1748      0.00000
   1535       4.1867      0.00000
   1536       4.1909      0.00000
   1537       4.2001      0.00000
   1538       4.2040      0.00000
   1539       4.2083      0.00000
   1540       4.2115      0.00000
   1541       4.2158      0.00000
   1542       4.2225      0.00000
   1543       4.2280      0.00000
   1544       4.2325      0.00000
   1545       4.2390      0.00000
   1546       4.2437      0.00000
   1547       4.2463      0.00000
   1548       4.2595      0.00000
   1549       4.2625      0.00000
   1550       4.2655      0.00000
   1551       4.2706      0.00000
   1552       4.2798      0.00000
   1553       4.2912      0.00000
   1554       4.3350      0.00000
   1555       4.3366      0.00000
   1556       4.3581      0.00000
   1557       4.3638      0.00000
   1558       4.3786      0.00000
   1559       4.3812      0.00000
   1560       4.3942      0.00000
   1561       4.4036      0.00000
   1562       4.4095      0.00000
   1563       4.4175      0.00000
   1564       4.4326      0.00000
   1565       4.4470      0.00000
   1566       4.4533      0.00000
   1567       4.4606      0.00000
   1568       4.4665      0.00000
   1569       4.4960      0.00000
   1570       4.5081      0.00000
   1571       4.5177      0.00000
   1572       4.5224      0.00000
   1573       4.5492      0.00000
   1574       4.5583      0.00000
   1575       4.5639      0.00000
   1576       4.5784      0.00000
   1577       4.5857      0.00000
   1578       4.5963      0.00000
   1579       4.6143      0.00000
   1580       4.6220      0.00000
   1581       4.6668      0.00000
   1582       4.6785      0.00000
   1583       4.6901      0.00000
   1584       4.6937      0.00000
   1585       4.7542      0.00000
   1586       4.7783      0.00000
   1587       4.7921      0.00000
   1588       4.8226      0.00000
   1589       4.8266      0.00000
   1590       4.8356      0.00000
   1591       4.8741      0.00000
   1592       4.9363      0.00000
   1593       4.9601      0.00000
   1594       5.0677      0.00000
   1595       5.1435      0.00000
   1596       5.1801      0.00000
   1597       5.1979      0.00000
   1598       5.2209      0.00000
   1599       5.2233      0.00000
   1600       5.2739      0.00000
   1601       5.2875      0.00000
   1602       5.3595      0.00000
   1603       5.3970      0.00000
   1604       5.4714      0.00000
   1605       5.4985      0.00000
   1606       5.5073      0.00000
   1607       5.5123      0.00000
   1608       5.5726      0.00000
   1609       5.6202      0.00000
   1610       5.6711      0.00000
   1611       5.7694      0.00000
   1612       5.7728      0.00000
   1613       5.7976      0.00000
   1614       5.8590      0.00000
   1615       5.8768      0.00000
   1616       5.9826      0.00000
   1617       5.9876      0.00000
   1618       6.0073      0.00000
   1619       6.1147      0.00000
   1620       6.1802      0.00000
   1621       6.2008      0.00000
   1622       6.2210      0.00000
   1623       6.2496      0.00000
   1624       6.3372      0.00000
   1625       6.3799      0.00000
   1626       6.4107      0.00000
   1627       6.4225      0.00000
   1628       6.4536      0.00000
   1629       6.4799      0.00000
   1630       6.4891      0.00000
   1631       6.5146      0.00000
   1632       6.5254      0.00000
   1633       6.5369      0.00000
   1634       6.5498      0.00000
   1635       6.5661      0.00000
   1636       6.5776      0.00000
   1637       6.6006      0.00000
   1638       6.6375      0.00000
   1639       6.6588      0.00000
   1640       6.7023      0.00000
   1641       6.7254      0.00000
   1642       6.7552      0.00000
   1643       6.7614      0.00000
   1644       6.7910      0.00000
   1645       6.8042      0.00000
   1646       6.8147      0.00000
   1647       6.8217      0.00000
   1648       6.8353      0.00000
   1649       6.8799      0.00000
   1650       6.8864      0.00000
   1651       6.9139      0.00000
   1652       6.9233      0.00000
   1653       6.9259      0.00000
   1654       6.9372      0.00000
   1655       6.9578      0.00000
   1656       6.9749      0.00000
   1657       6.9781      0.00000
   1658       6.9960      0.00000
   1659       7.0001      0.00000
   1660       7.0129      0.00000
   1661       7.0278      0.00000
   1662       7.0349      0.00000
   1663       7.0429      0.00000
   1664       7.0523      0.00000
   1665       7.0595      0.00000
   1666       7.0752      0.00000
   1667       7.0816      0.00000
   1668       7.0884      0.00000
   1669       7.1095      0.00000
   1670       7.1247      0.00000
   1671       7.1375      0.00000
   1672       7.1481      0.00000
   1673       7.1565      0.00000
   1674       7.1768      0.00000
   1675       7.2020      0.00000
   1676       7.2194      0.00000
   1677       7.2306      0.00000
   1678       7.2456      0.00000
   1679       7.2540      0.00000
   1680       7.2620      0.00000
   1681       7.2761      0.00000
   1682       7.2855      0.00000
   1683       7.2909      0.00000
   1684       7.3009      0.00000
   1685       7.3086      0.00000
   1686       7.3214      0.00000
   1687       7.3347      0.00000
   1688       7.3411      0.00000
   1689       7.3470      0.00000
   1690       7.3652      0.00000
   1691       7.3726      0.00000
   1692       7.3859      0.00000
   1693       7.3996      0.00000
   1694       7.4022      0.00000
   1695       7.4238      0.00000
   1696       7.4329      0.00000
   1697       7.4537      0.00000
   1698       7.4773      0.00000
   1699       7.4901      0.00000
   1700       7.5083      0.00000
   1701       7.5107      0.00000
   1702       7.5444      0.00000
   1703       7.5589      0.00000
   1704       7.5976      0.00000
   1705       7.6135      0.00000
   1706       7.6310      0.00000
   1707       7.6706      0.00000
   1708       7.6781      0.00000
   1709       7.6918      0.00000
   1710       7.7283      0.00000
   1711       7.7393      0.00000
   1712       7.7562      0.00000
   1713       7.7681      0.00000
   1714       7.7761      0.00000
   1715       7.7999      0.00000
   1716       7.8200      0.00000
   1717       7.8433      0.00000
   1718       7.8566      0.00000
   1719       7.8699      0.00000
   1720       7.8769      0.00000
   1721       7.9016      0.00000
   1722       7.9206      0.00000
   1723       7.9410      0.00000
   1724       7.9670      0.00000
   1725       7.9892      0.00000
   1726       8.0053      0.00000
   1727       8.0440      0.00000
   1728       8.0857      0.00000
   1729       8.0979      0.00000
   1730       8.1850      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8910      1.00000
      2     -54.8169      1.00000
      3     -54.0291      1.00000
      4     -54.0165      1.00000
      5     -54.0087      1.00000
      6     -54.0046      1.00000
      7     -54.0007      1.00000
      8     -53.9991      1.00000
      9     -53.9907      1.00000
     10     -53.9905      1.00000
     11     -53.9863      1.00000
     12     -53.9787      1.00000
     13     -53.9748      1.00000
     14     -53.9644      1.00000
     15     -53.9515      1.00000
     16     -53.9436      1.00000
     17     -53.9423      1.00000
     18     -53.9307      1.00000
     19     -53.9280      1.00000
     20     -53.9185      1.00000
     21     -53.9164      1.00000
     22     -53.9155      1.00000
     23     -53.9136      1.00000
     24     -53.9021      1.00000
     25     -53.9012      1.00000
     26     -53.8970      1.00000
     27     -53.8953      1.00000
     28     -53.8901      1.00000
     29     -53.8843      1.00000
     30     -53.8842      1.00000
     31     -53.8787      1.00000
     32     -53.8702      1.00000
     33     -53.8701      1.00000
     34     -53.8695      1.00000
     35     -53.8695      1.00000
     36     -53.8626      1.00000
     37     -53.8552      1.00000
     38     -53.8536      1.00000
     39     -53.8493      1.00000
     40     -53.8483      1.00000
     41     -53.8443      1.00000
     42     -53.8432      1.00000
     43     -53.8393      1.00000
     44     -53.8306      1.00000
     45     -53.8299      1.00000
     46     -53.8284      1.00000
     47     -53.8259      1.00000
     48     -53.8257      1.00000
     49     -53.8247      1.00000
     50     -53.8216      1.00000
     51     -53.8216      1.00000
     52     -53.8177      1.00000
     53     -53.8093      1.00000
     54     -53.8086      1.00000
     55     -53.8079      1.00000
     56     -53.8079      1.00000
     57     -53.8001      1.00000
     58     -53.7970      1.00000
     59     -53.7872      1.00000
     60     -53.7839      1.00000
     61     -53.7782      1.00000
     62     -53.7781      1.00000
     63     -53.7725      1.00000
     64     -53.7675      1.00000
     65     -53.7602      1.00000
     66     -53.7533      1.00000
     67     -53.7524      1.00000
     68     -53.7494      1.00000
     69     -53.7347      1.00000
     70     -53.7236      1.00000
     71     -53.7224      1.00000
     72     -53.7166      1.00000
     73     -53.7073      1.00000
     74     -53.7056      1.00000
     75     -53.7056      1.00000
     76     -53.7054      1.00000
     77     -53.7049      1.00000
     78     -53.6939      1.00000
     79     -53.6938      1.00000
     80     -53.6783      1.00000
     81     -53.6754      1.00000
     82     -53.6752      1.00000
     83     -53.6691      1.00000
     84     -53.6676      1.00000
     85     -53.6671      1.00000
     86     -53.6667      1.00000
     87     -53.6617      1.00000
     88     -53.6587      1.00000
     89     -53.6572      1.00000
     90     -53.6564      1.00000
     91     -53.6549      1.00000
     92     -53.6491      1.00000
     93     -53.6424      1.00000
     94     -53.6341      1.00000
     95     -53.6329      1.00000
     96     -53.6313      1.00000
     97     -53.6255      1.00000
     98     -53.6146      1.00000
     99     -49.6044      1.00000
    100     -49.5944      1.00000
    101     -49.5879      1.00000
    102     -49.5821      1.00000
    103     -49.5809      1.00000
    104     -49.5780      1.00000
    105     -49.5751      1.00000
    106     -49.5734      1.00000
    107     -49.5670      1.00000
    108     -49.5663      1.00000
    109     -49.5653      1.00000
    110     -49.5644      1.00000
    111     -49.5641      1.00000
    112     -49.5560      1.00000
    113     -49.5549      1.00000
    114     -49.5507      1.00000
    115     -49.5477      1.00000
    116     -49.5441      1.00000
    117     -49.5433      1.00000
    118     -49.5372      1.00000
    119     -49.5346      1.00000
    120     -49.5332      1.00000
    121     -49.5306      1.00000
    122     -49.5271      1.00000
    123     -49.5237      1.00000
    124     -49.5211      1.00000
    125     -49.5209      1.00000
    126     -49.5207      1.00000
    127     -49.5203      1.00000
    128     -49.5177      1.00000
    129     -49.5165      1.00000
    130     -49.5164      1.00000
    131     -49.5164      1.00000
    132     -49.5156      1.00000
    133     -49.5150      1.00000
    134     -49.5144      1.00000
    135     -49.5143      1.00000
    136     -49.5143      1.00000
    137     -49.5140      1.00000
    138     -49.5135      1.00000
    139     -49.5119      1.00000
    140     -49.5111      1.00000
    141     -49.5090      1.00000
    142     -49.5088      1.00000
    143     -49.5080      1.00000
    144     -49.5062      1.00000
    145     -49.5043      1.00000
    146     -49.5042      1.00000
    147     -49.5038      1.00000
    148     -49.5024      1.00000
    149     -49.5004      1.00000
    150     -49.4989      1.00000
    151     -49.4983      1.00000
    152     -49.4937      1.00000
    153     -49.4936      1.00000
    154     -49.4936      1.00000
    155     -49.4927      1.00000
    156     -49.4912      1.00000
    157     -49.4908      1.00000
    158     -49.4874      1.00000
    159     -49.4859      1.00000
    160     -49.4838      1.00000
    161     -49.4824      1.00000
    162     -49.4819      1.00000
    163     -49.4819      1.00000
    164     -49.4796      1.00000
    165     -49.4793      1.00000
    166     -49.4764      1.00000
    167     -49.4726      1.00000
    168     -49.4693      1.00000
    169     -49.4682      1.00000
    170     -49.4679      1.00000
    171     -49.4668      1.00000
    172     -49.4581      1.00000
    173     -49.4576      1.00000
    174     -49.4571      1.00000
    175     -49.4561      1.00000
    176     -49.4554      1.00000
    177     -49.4552      1.00000
    178     -49.4537      1.00000
    179     -49.4494      1.00000
    180     -49.4475      1.00000
    181     -49.4424      1.00000
    182     -49.4416      1.00000
    183     -49.4412      1.00000
    184     -49.4385      1.00000
    185     -49.4356      1.00000
    186     -49.4339      1.00000
    187     -49.4280      1.00000
    188     -49.4274      1.00000
    189     -49.4211      1.00000
    190     -49.4074      1.00000
    191     -49.3651      1.00000
    192     -49.3515      1.00000
    193     -49.3426      1.00000
    194     -49.2357      1.00000
    195     -38.7451      1.00000
    196     -38.7258      1.00000
    197     -38.6793      1.00000
    198     -38.6708      1.00000
    199     -38.6700      1.00000
    200     -38.6693      1.00000
    201     -38.6556      1.00000
    202     -38.6498      1.00000
    203     -38.6493      1.00000
    204     -38.5926      1.00000
    205     -38.5882      1.00000
    206     -38.5873      1.00000
    207     -38.5643      1.00000
    208     -38.5596      1.00000
    209     -38.5043      1.00000
    210     -38.5017      1.00000
    211     -38.5007      1.00000
    212     -38.4985      1.00000
    213     -38.4937      1.00000
    214     -38.4919      1.00000
    215     -38.4859      1.00000
    216     -38.4351      1.00000
    217     -38.4325      1.00000
    218     -38.4245      1.00000
    219     -37.3212      1.00000
    220     -37.3062      1.00000
    221     -37.2989      1.00000
    222     -37.2723      1.00000
    223     -37.1582      1.00000
    224     -37.1453      1.00000
    225     -37.1268      1.00000
    226     -37.1146      1.00000
    227     -37.1138      1.00000
    228     -37.1091      1.00000
    229     -37.1061      1.00000
    230     -37.1056      1.00000
    231     -37.0978      1.00000
    232     -37.0925      1.00000
    233     -37.0817      1.00000
    234     -37.0814      1.00000
    235     -37.0715      1.00000
    236     -37.0676      1.00000
    237     -37.0671      1.00000
    238     -37.0570      1.00000
    239     -37.0559      1.00000
    240     -37.0198      1.00000
    241     -37.0115      1.00000
    242     -37.0110      1.00000
    243     -37.0089      1.00000
    244     -37.0089      1.00000
    245     -37.0039      1.00000
    246     -36.9763      1.00000
    247     -36.9627      1.00000
    248     -36.9618      1.00000
    249     -36.9598      1.00000
    250     -36.9500      1.00000
    251     -36.8991      1.00000
    252     -36.8990      1.00000
    253     -36.8860      1.00000
    254     -36.8202      1.00000
    255     -36.7990      1.00000
    256     -36.7916      1.00000
    257     -36.7886      1.00000
    258     -36.7817      1.00000
    259     -36.7749      1.00000
    260     -36.7698      1.00000
    261     -36.7660      1.00000
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   1409       1.7127      1.00000
   1410       1.7214      1.00000
   1411       1.7249      1.00000
   1412       1.7318      1.00000
   1413       1.7411      1.00000
   1414       1.7531      1.00000
   1415       1.7572      1.00000
   1416       1.7684      1.00000
   1417       1.7744      1.00000
   1418       1.7791      1.00000
   1419       1.7896      1.00000
   1420       1.7923      1.00000
   1421       1.8556      1.00000
   1422       1.8614      1.00000
   1423       1.8670      1.00000
   1424       1.8750      1.00000
   1425       1.8799      1.00000
   1426       1.8987      1.00000
   1427       1.9142      1.00000
   1428       1.9179      1.00000
   1429       1.9833      1.00000
   1430       1.9896      1.00000
   1431       1.9982      1.00000
   1432       2.0028      1.00000
   1433       2.0636      1.00000
   1434       2.0682      1.00000
   1435       2.0844      1.00000
   1436       2.0904      1.00000
   1437       2.1622      1.00000
   1438       2.1662      1.00000
   1439       2.1724      1.00000
   1440       2.1865      1.00000
   1441       3.2382      0.55103
   1442       3.2652      0.25041
   1443       3.2944      0.06102
   1444       3.3009      0.04824
   1445       3.3034      0.03975
   1446       3.3044      0.02431
   1447       3.3152      0.01851
   1448       3.3314      0.00477
   1449       3.3508      0.00077
   1450       3.3599      0.00031
   1451       3.3635      0.00023
   1452       3.3675      0.00021
   1453       3.3751      0.00009
   1454       3.3907      0.00001
   1455       3.3918      0.00001
   1456       3.3986      0.00000
   1457       3.4068      0.00000
   1458       3.4116      0.00000
   1459       3.4218      0.00000
   1460       3.4330      0.00000
   1461       3.4346      0.00000
   1462       3.4389      0.00000
   1463       3.4401      0.00000
   1464       3.4485      0.00000
   1465       3.4520      0.00000
   1466       3.4543      0.00000
   1467       3.4597      0.00000
   1468       3.4642      0.00000
   1469       3.4674      0.00000
   1470       3.4722      0.00000
   1471       3.4767      0.00000
   1472       3.4802      0.00000
   1473       3.4915      0.00000
   1474       3.5129      0.00000
   1475       3.5165      0.00000
   1476       3.5276      0.00000
   1477       3.5400      0.00000
   1478       3.5456      0.00000
   1479       3.5519      0.00000
   1480       3.5598      0.00000
   1481       3.5621      0.00000
   1482       3.5658      0.00000
   1483       3.5694      0.00000
   1484       3.5722      0.00000
   1485       3.5763      0.00000
   1486       3.5792      0.00000
   1487       3.5820      0.00000
   1488       3.5856      0.00000
   1489       3.5903      0.00000
   1490       3.5944      0.00000
   1491       3.6016      0.00000
   1492       3.6124      0.00000
   1493       3.6166      0.00000
   1494       3.6186      0.00000
   1495       3.6250      0.00000
   1496       3.6572      0.00000
   1497       3.6579      0.00000
   1498       3.6603      0.00000
   1499       3.6661      0.00000
   1500       3.6798      0.00000
   1501       3.6842      0.00000
   1502       3.6856      0.00000
   1503       3.6918      0.00000
   1504       3.7030      0.00000
   1505       3.7890      0.00000
   1506       3.8525      0.00000
   1507       3.9028      0.00000
   1508       3.9161      0.00000
   1509       3.9518      0.00000
   1510       3.9607      0.00000
   1511       3.9748      0.00000
   1512       4.0044      0.00000
   1513       4.0317      0.00000
   1514       4.0348      0.00000
   1515       4.0478      0.00000
   1516       4.0552      0.00000
   1517       4.0634      0.00000
   1518       4.0688      0.00000
   1519       4.0719      0.00000
   1520       4.0826      0.00000
   1521       4.0895      0.00000
   1522       4.0932      0.00000
   1523       4.1021      0.00000
   1524       4.1051      0.00000
   1525       4.1130      0.00000
   1526       4.1165      0.00000
   1527       4.1264      0.00000
   1528       4.1279      0.00000
   1529       4.1316      0.00000
   1530       4.1451      0.00000
   1531       4.1546      0.00000
   1532       4.1560      0.00000
   1533       4.1618      0.00000
   1534       4.1688      0.00000
   1535       4.1760      0.00000
   1536       4.1861      0.00000
   1537       4.1911      0.00000
   1538       4.2023      0.00000
   1539       4.2131      0.00000
   1540       4.2237      0.00000
   1541       4.2245      0.00000
   1542       4.2264      0.00000
   1543       4.2287      0.00000
   1544       4.2320      0.00000
   1545       4.2355      0.00000
   1546       4.2381      0.00000
   1547       4.2396      0.00000
   1548       4.2416      0.00000
   1549       4.2442      0.00000
   1550       4.2515      0.00000
   1551       4.2520      0.00000
   1552       4.2595      0.00000
   1553       4.2649      0.00000
   1554       4.2670      0.00000
   1555       4.2726      0.00000
   1556       4.2759      0.00000
   1557       4.2787      0.00000
   1558       4.2839      0.00000
   1559       4.2888      0.00000
   1560       4.2908      0.00000
   1561       4.2918      0.00000
   1562       4.2959      0.00000
   1563       4.3029      0.00000
   1564       4.3063      0.00000
   1565       4.3072      0.00000
   1566       4.3156      0.00000
   1567       4.3204      0.00000
   1568       4.3230      0.00000
   1569       4.3258      0.00000
   1570       4.3316      0.00000
   1571       4.3335      0.00000
   1572       4.3396      0.00000
   1573       4.3454      0.00000
   1574       4.3509      0.00000
   1575       4.3579      0.00000
   1576       4.3607      0.00000
   1577       4.3705      0.00000
   1578       4.3759      0.00000
   1579       4.3849      0.00000
   1580       4.3874      0.00000
   1581       4.4093      0.00000
   1582       4.4353      0.00000
   1583       4.4481      0.00000
   1584       4.4522      0.00000
   1585       4.4661      0.00000
   1586       4.4727      0.00000
   1587       4.4773      0.00000
   1588       4.4920      0.00000
   1589       4.5904      0.00000
   1590       4.6241      0.00000
   1591       4.6348      0.00000
   1592       4.6742      0.00000
   1593       4.7119      0.00000
   1594       4.8037      0.00000
   1595       4.8273      0.00000
   1596       4.8670      0.00000
   1597       4.9032      0.00000
   1598       5.0805      0.00000
   1599       5.0993      0.00000
   1600       5.1230      0.00000
   1601       5.2287      0.00000
   1602       5.2503      0.00000
   1603       5.2649      0.00000
   1604       5.3671      0.00000
   1605       5.3778      0.00000
   1606       5.4228      0.00000
   1607       5.4821      0.00000
   1608       5.4895      0.00000
   1609       5.5024      0.00000
   1610       5.5467      0.00000
   1611       5.6865      0.00000
   1612       5.7837      0.00000
   1613       5.8042      0.00000
   1614       5.8243      0.00000
   1615       5.8353      0.00000
   1616       5.9243      0.00000
   1617       5.9387      0.00000
   1618       5.9447      0.00000
   1619       6.0346      0.00000
   1620       6.1691      0.00000
   1621       6.1775      0.00000
   1622       6.1906      0.00000
   1623       6.2066      0.00000
   1624       6.3504      0.00000
   1625       6.3946      0.00000
   1626       6.4376      0.00000
   1627       6.4528      0.00000
   1628       6.4696      0.00000
   1629       6.4940      0.00000
   1630       6.5232      0.00000
   1631       6.5327      0.00000
   1632       6.5397      0.00000
   1633       6.5534      0.00000
   1634       6.5629      0.00000
   1635       6.5945      0.00000
   1636       6.6145      0.00000
   1637       6.6565      0.00000
   1638       6.6713      0.00000
   1639       6.6954      0.00000
   1640       6.7167      0.00000
   1641       6.7312      0.00000
   1642       6.7570      0.00000
   1643       6.7828      0.00000
   1644       6.7968      0.00000
   1645       6.8188      0.00000
   1646       6.8343      0.00000
   1647       6.8524      0.00000
   1648       6.8605      0.00000
   1649       6.8708      0.00000
   1650       6.8799      0.00000
   1651       6.8980      0.00000
   1652       6.9148      0.00000
   1653       6.9184      0.00000
   1654       6.9316      0.00000
   1655       6.9435      0.00000
   1656       6.9675      0.00000
   1657       6.9851      0.00000
   1658       6.9984      0.00000
   1659       7.0125      0.00000
   1660       7.0189      0.00000
   1661       7.0248      0.00000
   1662       7.0396      0.00000
   1663       7.0456      0.00000
   1664       7.0577      0.00000
   1665       7.0628      0.00000
   1666       7.0707      0.00000
   1667       7.0786      0.00000
   1668       7.0886      0.00000
   1669       7.1003      0.00000
   1670       7.1156      0.00000
   1671       7.1382      0.00000
   1672       7.1570      0.00000
   1673       7.1796      0.00000
   1674       7.1902      0.00000
   1675       7.2126      0.00000
   1676       7.2298      0.00000
   1677       7.2478      0.00000
   1678       7.2536      0.00000
   1679       7.2638      0.00000
   1680       7.2712      0.00000
   1681       7.2790      0.00000
   1682       7.2966      0.00000
   1683       7.3055      0.00000
   1684       7.3080      0.00000
   1685       7.3159      0.00000
   1686       7.3257      0.00000
   1687       7.3389      0.00000
   1688       7.3439      0.00000
   1689       7.3497      0.00000
   1690       7.3648      0.00000
   1691       7.3749      0.00000
   1692       7.3898      0.00000
   1693       7.4008      0.00000
   1694       7.4089      0.00000
   1695       7.4220      0.00000
   1696       7.4319      0.00000
   1697       7.4432      0.00000
   1698       7.4588      0.00000
   1699       7.4814      0.00000
   1700       7.4914      0.00000
   1701       7.5225      0.00000
   1702       7.5422      0.00000
   1703       7.5633      0.00000
   1704       7.5794      0.00000
   1705       7.6379      0.00000
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   1707       7.6753      0.00000
   1708       7.7137      0.00000
   1709       7.7297      0.00000
   1710       7.7459      0.00000
   1711       7.7607      0.00000
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   1713       7.7785      0.00000
   1714       7.8107      0.00000
   1715       7.8225      0.00000
   1716       7.8397      0.00000
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   1718       7.8607      0.00000
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   1720       7.8994      0.00000
   1721       7.9290      0.00000
   1722       7.9367      0.00000
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   1724       7.9617      0.00000
   1725       7.9960      0.00000
   1726       8.0312      0.00000
   1727       8.0384      0.00000
   1728       8.0767      0.00000
   1729       8.1095      0.00000
   1730       8.1526      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8910      1.00000
      2     -54.8169      1.00000
      3     -54.0291      1.00000
      4     -54.0165      1.00000
      5     -54.0087      1.00000
      6     -54.0046      1.00000
      7     -54.0007      1.00000
      8     -53.9991      1.00000
      9     -53.9907      1.00000
     10     -53.9905      1.00000
     11     -53.9863      1.00000
     12     -53.9787      1.00000
     13     -53.9748      1.00000
     14     -53.9644      1.00000
     15     -53.9515      1.00000
     16     -53.9436      1.00000
     17     -53.9423      1.00000
     18     -53.9307      1.00000
     19     -53.9280      1.00000
     20     -53.9185      1.00000
     21     -53.9164      1.00000
     22     -53.9155      1.00000
     23     -53.9136      1.00000
     24     -53.9021      1.00000
     25     -53.9012      1.00000
     26     -53.8970      1.00000
     27     -53.8953      1.00000
     28     -53.8901      1.00000
     29     -53.8843      1.00000
     30     -53.8842      1.00000
     31     -53.8787      1.00000
     32     -53.8702      1.00000
     33     -53.8701      1.00000
     34     -53.8695      1.00000
     35     -53.8695      1.00000
     36     -53.8626      1.00000
     37     -53.8552      1.00000
     38     -53.8536      1.00000
     39     -53.8493      1.00000
     40     -53.8483      1.00000
     41     -53.8443      1.00000
     42     -53.8432      1.00000
     43     -53.8393      1.00000
     44     -53.8306      1.00000
     45     -53.8299      1.00000
     46     -53.8284      1.00000
     47     -53.8259      1.00000
     48     -53.8257      1.00000
     49     -53.8247      1.00000
     50     -53.8216      1.00000
     51     -53.8216      1.00000
     52     -53.8177      1.00000
     53     -53.8093      1.00000
     54     -53.8086      1.00000
     55     -53.8079      1.00000
     56     -53.8079      1.00000
     57     -53.8001      1.00000
     58     -53.7970      1.00000
     59     -53.7872      1.00000
     60     -53.7839      1.00000
     61     -53.7782      1.00000
     62     -53.7781      1.00000
     63     -53.7725      1.00000
     64     -53.7675      1.00000
     65     -53.7602      1.00000
     66     -53.7533      1.00000
     67     -53.7524      1.00000
     68     -53.7494      1.00000
     69     -53.7347      1.00000
     70     -53.7236      1.00000
     71     -53.7224      1.00000
     72     -53.7166      1.00000
     73     -53.7073      1.00000
     74     -53.7056      1.00000
     75     -53.7056      1.00000
     76     -53.7054      1.00000
     77     -53.7049      1.00000
     78     -53.6939      1.00000
     79     -53.6938      1.00000
     80     -53.6783      1.00000
     81     -53.6754      1.00000
     82     -53.6752      1.00000
     83     -53.6691      1.00000
     84     -53.6676      1.00000
     85     -53.6671      1.00000
     86     -53.6667      1.00000
     87     -53.6617      1.00000
     88     -53.6587      1.00000
     89     -53.6572      1.00000
     90     -53.6564      1.00000
     91     -53.6549      1.00000
     92     -53.6491      1.00000
     93     -53.6424      1.00000
     94     -53.6341      1.00000
     95     -53.6329      1.00000
     96     -53.6313      1.00000
     97     -53.6255      1.00000
     98     -53.6146      1.00000
     99     -49.6044      1.00000
    100     -49.5944      1.00000
    101     -49.5879      1.00000
    102     -49.5821      1.00000
    103     -49.5809      1.00000
    104     -49.5780      1.00000
    105     -49.5751      1.00000
    106     -49.5734      1.00000
    107     -49.5670      1.00000
    108     -49.5663      1.00000
    109     -49.5653      1.00000
    110     -49.5644      1.00000
    111     -49.5641      1.00000
    112     -49.5560      1.00000
    113     -49.5549      1.00000
    114     -49.5507      1.00000
    115     -49.5477      1.00000
    116     -49.5441      1.00000
    117     -49.5433      1.00000
    118     -49.5372      1.00000
    119     -49.5346      1.00000
    120     -49.5332      1.00000
    121     -49.5306      1.00000
    122     -49.5271      1.00000
    123     -49.5237      1.00000
    124     -49.5211      1.00000
    125     -49.5209      1.00000
    126     -49.5206      1.00000
    127     -49.5203      1.00000
    128     -49.5177      1.00000
    129     -49.5165      1.00000
    130     -49.5164      1.00000
    131     -49.5164      1.00000
    132     -49.5156      1.00000
    133     -49.5150      1.00000
    134     -49.5144      1.00000
    135     -49.5143      1.00000
    136     -49.5143      1.00000
    137     -49.5140      1.00000
    138     -49.5135      1.00000
    139     -49.5119      1.00000
    140     -49.5111      1.00000
    141     -49.5090      1.00000
    142     -49.5088      1.00000
    143     -49.5080      1.00000
    144     -49.5062      1.00000
    145     -49.5043      1.00000
    146     -49.5042      1.00000
    147     -49.5038      1.00000
    148     -49.5024      1.00000
    149     -49.5004      1.00000
    150     -49.4989      1.00000
    151     -49.4983      1.00000
    152     -49.4937      1.00000
    153     -49.4936      1.00000
    154     -49.4936      1.00000
    155     -49.4927      1.00000
    156     -49.4912      1.00000
    157     -49.4908      1.00000
    158     -49.4874      1.00000
    159     -49.4859      1.00000
    160     -49.4838      1.00000
    161     -49.4824      1.00000
    162     -49.4819      1.00000
    163     -49.4819      1.00000
    164     -49.4796      1.00000
    165     -49.4793      1.00000
    166     -49.4764      1.00000
    167     -49.4726      1.00000
    168     -49.4692      1.00000
    169     -49.4682      1.00000
    170     -49.4679      1.00000
    171     -49.4668      1.00000
    172     -49.4581      1.00000
    173     -49.4576      1.00000
    174     -49.4571      1.00000
    175     -49.4561      1.00000
    176     -49.4554      1.00000
    177     -49.4552      1.00000
    178     -49.4537      1.00000
    179     -49.4494      1.00000
    180     -49.4475      1.00000
    181     -49.4424      1.00000
    182     -49.4416      1.00000
    183     -49.4412      1.00000
    184     -49.4385      1.00000
    185     -49.4356      1.00000
    186     -49.4339      1.00000
    187     -49.4280      1.00000
    188     -49.4274      1.00000
    189     -49.4211      1.00000
    190     -49.4074      1.00000
    191     -49.3651      1.00000
    192     -49.3515      1.00000
    193     -49.3426      1.00000
    194     -49.2357      1.00000
    195     -38.7451      1.00000
    196     -38.7258      1.00000
    197     -38.6793      1.00000
    198     -38.6708      1.00000
    199     -38.6700      1.00000
    200     -38.6693      1.00000
    201     -38.6556      1.00000
    202     -38.6498      1.00000
    203     -38.6493      1.00000
    204     -38.5926      1.00000
    205     -38.5882      1.00000
    206     -38.5873      1.00000
    207     -38.5643      1.00000
    208     -38.5596      1.00000
    209     -38.5043      1.00000
    210     -38.5017      1.00000
    211     -38.5007      1.00000
    212     -38.4985      1.00000
    213     -38.4937      1.00000
    214     -38.4919      1.00000
    215     -38.4859      1.00000
    216     -38.4351      1.00000
    217     -38.4325      1.00000
    218     -38.4245      1.00000
    219     -37.3212      1.00000
    220     -37.3062      1.00000
    221     -37.2989      1.00000
    222     -37.2723      1.00000
    223     -37.1582      1.00000
    224     -37.1453      1.00000
    225     -37.1268      1.00000
    226     -37.1146      1.00000
    227     -37.1138      1.00000
    228     -37.1091      1.00000
    229     -37.1061      1.00000
    230     -37.1056      1.00000
    231     -37.0978      1.00000
    232     -37.0925      1.00000
    233     -37.0817      1.00000
    234     -37.0814      1.00000
    235     -37.0715      1.00000
    236     -37.0676      1.00000
    237     -37.0671      1.00000
    238     -37.0570      1.00000
    239     -37.0559      1.00000
    240     -37.0198      1.00000
    241     -37.0115      1.00000
    242     -37.0110      1.00000
    243     -37.0089      1.00000
    244     -37.0089      1.00000
    245     -37.0039      1.00000
    246     -36.9763      1.00000
    247     -36.9627      1.00000
    248     -36.9618      1.00000
    249     -36.9598      1.00000
    250     -36.9500      1.00000
    251     -36.8991      1.00000
    252     -36.8990      1.00000
    253     -36.8860      1.00000
    254     -36.8202      1.00000
    255     -36.7990      1.00000
    256     -36.7916      1.00000
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   1404       1.6678      1.00000
   1405       1.6734      1.00000
   1406       1.6831      1.00000
   1407       1.6993      1.00000
   1408       1.7063      1.00000
   1409       1.7143      1.00000
   1410       1.7221      1.00000
   1411       1.7261      1.00000
   1412       1.7323      1.00000
   1413       1.7429      1.00000
   1414       1.7500      1.00000
   1415       1.7579      1.00000
   1416       1.7671      1.00000
   1417       1.7744      1.00000
   1418       1.7789      1.00000
   1419       1.7905      1.00000
   1420       1.7922      1.00000
   1421       1.8570      1.00000
   1422       1.8579      1.00000
   1423       1.8685      1.00000
   1424       1.8749      1.00000
   1425       1.8810      1.00000
   1426       1.8986      1.00000
   1427       1.9151      1.00000
   1428       1.9171      1.00000
   1429       1.9809      1.00000
   1430       1.9856      1.00000
   1431       2.0017      1.00000
   1432       2.0053      1.00000
   1433       2.0634      1.00000
   1434       2.0680      1.00000
   1435       2.0846      1.00000
   1436       2.0905      1.00000
   1437       2.1623      1.00000
   1438       2.1659      1.00000
   1439       2.1725      1.00000
   1440       2.1865      1.00000
   1441       3.2382      0.55082
   1442       3.2652      0.25023
   1443       3.2936      0.06417
   1444       3.3011      0.04781
   1445       3.3040      0.03818
   1446       3.3045      0.02412
   1447       3.3154      0.01830
   1448       3.3315      0.00475
   1449       3.3505      0.00078
   1450       3.3578      0.00028
   1451       3.3636      0.00027
   1452       3.3694      0.00019
   1453       3.3755      0.00008
   1454       3.3907      0.00001
   1455       3.3916      0.00001
   1456       3.3985      0.00000
   1457       3.4075      0.00000
   1458       3.4112      0.00000
   1459       3.4216      0.00000
   1460       3.4324      0.00000
   1461       3.4340      0.00000
   1462       3.4386      0.00000
   1463       3.4414      0.00000
   1464       3.4480      0.00000
   1465       3.4523      0.00000
   1466       3.4543      0.00000
   1467       3.4607      0.00000
   1468       3.4640      0.00000
   1469       3.4676      0.00000
   1470       3.4735      0.00000
   1471       3.4781      0.00000
   1472       3.4800      0.00000
   1473       3.4864      0.00000
   1474       3.5138      0.00000
   1475       3.5188      0.00000
   1476       3.5284      0.00000
   1477       3.5389      0.00000
   1478       3.5448      0.00000
   1479       3.5520      0.00000
   1480       3.5595      0.00000
   1481       3.5638      0.00000
   1482       3.5662      0.00000
   1483       3.5682      0.00000
   1484       3.5715      0.00000
   1485       3.5759      0.00000
   1486       3.5789      0.00000
   1487       3.5825      0.00000
   1488       3.5860      0.00000
   1489       3.5900      0.00000
   1490       3.5946      0.00000
   1491       3.6019      0.00000
   1492       3.6126      0.00000
   1493       3.6163      0.00000
   1494       3.6179      0.00000
   1495       3.6256      0.00000
   1496       3.6573      0.00000
   1497       3.6580      0.00000
   1498       3.6603      0.00000
   1499       3.6661      0.00000
   1500       3.6793      0.00000
   1501       3.6842      0.00000
   1502       3.6857      0.00000
   1503       3.6921      0.00000
   1504       3.7030      0.00000
   1505       3.7891      0.00000
   1506       3.8524      0.00000
   1507       3.9030      0.00000
   1508       3.9159      0.00000
   1509       3.9520      0.00000
   1510       3.9608      0.00000
   1511       3.9750      0.00000
   1512       4.0043      0.00000
   1513       4.0310      0.00000
   1514       4.0349      0.00000
   1515       4.0473      0.00000
   1516       4.0552      0.00000
   1517       4.0635      0.00000
   1518       4.0699      0.00000
   1519       4.0704      0.00000
   1520       4.0842      0.00000
   1521       4.0901      0.00000
   1522       4.0912      0.00000
   1523       4.1030      0.00000
   1524       4.1074      0.00000
   1525       4.1122      0.00000
   1526       4.1148      0.00000
   1527       4.1269      0.00000
   1528       4.1298      0.00000
   1529       4.1317      0.00000
   1530       4.1434      0.00000
   1531       4.1544      0.00000
   1532       4.1569      0.00000
   1533       4.1628      0.00000
   1534       4.1695      0.00000
   1535       4.1752      0.00000
   1536       4.1839      0.00000
   1537       4.1944      0.00000
   1538       4.2032      0.00000
   1539       4.2134      0.00000
   1540       4.2226      0.00000
   1541       4.2245      0.00000
   1542       4.2273      0.00000
   1543       4.2306      0.00000
   1544       4.2328      0.00000
   1545       4.2354      0.00000
   1546       4.2368      0.00000
   1547       4.2406      0.00000
   1548       4.2442      0.00000
   1549       4.2482      0.00000
   1550       4.2483      0.00000
   1551       4.2548      0.00000
   1552       4.2594      0.00000
   1553       4.2625      0.00000
   1554       4.2665      0.00000
   1555       4.2709      0.00000
   1556       4.2776      0.00000
   1557       4.2806      0.00000
   1558       4.2821      0.00000
   1559       4.2851      0.00000
   1560       4.2898      0.00000
   1561       4.2953      0.00000
   1562       4.2985      0.00000
   1563       4.3035      0.00000
   1564       4.3085      0.00000
   1565       4.3115      0.00000
   1566       4.3164      0.00000
   1567       4.3212      0.00000
   1568       4.3248      0.00000
   1569       4.3284      0.00000
   1570       4.3329      0.00000
   1571       4.3373      0.00000
   1572       4.3444      0.00000
   1573       4.3458      0.00000
   1574       4.3521      0.00000
   1575       4.3526      0.00000
   1576       4.3626      0.00000
   1577       4.3726      0.00000
   1578       4.3758      0.00000
   1579       4.3942      0.00000
   1580       4.4039      0.00000
   1581       4.4142      0.00000
   1582       4.4319      0.00000
   1583       4.4468      0.00000
   1584       4.4597      0.00000
   1585       4.4692      0.00000
   1586       4.4726      0.00000
   1587       4.4984      0.00000
   1588       4.5014      0.00000
   1589       4.6351      0.00000
   1590       4.6410      0.00000
   1591       4.6461      0.00000
   1592       4.6773      0.00000
   1593       4.7075      0.00000
   1594       4.7716      0.00000
   1595       4.8237      0.00000
   1596       4.8292      0.00000
   1597       4.8891      0.00000
   1598       5.0787      0.00000
   1599       5.1041      0.00000
   1600       5.1359      0.00000
   1601       5.1966      0.00000
   1602       5.2503      0.00000
   1603       5.2912      0.00000
   1604       5.3109      0.00000
   1605       5.3761      0.00000
   1606       5.4446      0.00000
   1607       5.4722      0.00000
   1608       5.4813      0.00000
   1609       5.5213      0.00000
   1610       5.5287      0.00000
   1611       5.6049      0.00000
   1612       5.7531      0.00000
   1613       5.7835      0.00000
   1614       5.7924      0.00000
   1615       5.8010      0.00000
   1616       5.9101      0.00000
   1617       5.9922      0.00000
   1618       5.9941      0.00000
   1619       6.1038      0.00000
   1620       6.1811      0.00000
   1621       6.1919      0.00000
   1622       6.2058      0.00000
   1623       6.2388      0.00000
   1624       6.3218      0.00000
   1625       6.4051      0.00000
   1626       6.4183      0.00000
   1627       6.4540      0.00000
   1628       6.4651      0.00000
   1629       6.4839      0.00000
   1630       6.5013      0.00000
   1631       6.5042      0.00000
   1632       6.5264      0.00000
   1633       6.5375      0.00000
   1634       6.5521      0.00000
   1635       6.5827      0.00000
   1636       6.6037      0.00000
   1637       6.6514      0.00000
   1638       6.6849      0.00000
   1639       6.6976      0.00000
   1640       6.7196      0.00000
   1641       6.7398      0.00000
   1642       6.7771      0.00000
   1643       6.7876      0.00000
   1644       6.7976      0.00000
   1645       6.8052      0.00000
   1646       6.8256      0.00000
   1647       6.8509      0.00000
   1648       6.8597      0.00000
   1649       6.8696      0.00000
   1650       6.8841      0.00000
   1651       6.8998      0.00000
   1652       6.9218      0.00000
   1653       6.9319      0.00000
   1654       6.9554      0.00000
   1655       6.9564      0.00000
   1656       6.9723      0.00000
   1657       6.9821      0.00000
   1658       6.9949      0.00000
   1659       7.0062      0.00000
   1660       7.0102      0.00000
   1661       7.0300      0.00000
   1662       7.0339      0.00000
   1663       7.0412      0.00000
   1664       7.0481      0.00000
   1665       7.0550      0.00000
   1666       7.0721      0.00000
   1667       7.0818      0.00000
   1668       7.0967      0.00000
   1669       7.1040      0.00000
   1670       7.1257      0.00000
   1671       7.1364      0.00000
   1672       7.1478      0.00000
   1673       7.1780      0.00000
   1674       7.1930      0.00000
   1675       7.2238      0.00000
   1676       7.2364      0.00000
   1677       7.2401      0.00000
   1678       7.2475      0.00000
   1679       7.2617      0.00000
   1680       7.2749      0.00000
   1681       7.2918      0.00000
   1682       7.2958      0.00000
   1683       7.3052      0.00000
   1684       7.3175      0.00000
   1685       7.3199      0.00000
   1686       7.3328      0.00000
   1687       7.3359      0.00000
   1688       7.3431      0.00000
   1689       7.3531      0.00000
   1690       7.3654      0.00000
   1691       7.3754      0.00000
   1692       7.3825      0.00000
   1693       7.3930      0.00000
   1694       7.4002      0.00000
   1695       7.4118      0.00000
   1696       7.4139      0.00000
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   1698       7.4535      0.00000
   1699       7.4721      0.00000
   1700       7.5074      0.00000
   1701       7.5328      0.00000
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   1703       7.5655      0.00000
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   1713       7.7756      0.00000
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   1726       8.0212      0.00000
   1727       8.0433      0.00000
   1728       8.0709      0.00000
   1729       8.1149      0.00000
   1730       8.1296      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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      2     -54.8169      1.00000
      3     -54.0291      1.00000
      4     -54.0165      1.00000
      5     -54.0087      1.00000
      6     -54.0046      1.00000
      7     -54.0007      1.00000
      8     -53.9991      1.00000
      9     -53.9907      1.00000
     10     -53.9905      1.00000
     11     -53.9863      1.00000
     12     -53.9787      1.00000
     13     -53.9748      1.00000
     14     -53.9644      1.00000
     15     -53.9515      1.00000
     16     -53.9436      1.00000
     17     -53.9423      1.00000
     18     -53.9307      1.00000
     19     -53.9280      1.00000
     20     -53.9185      1.00000
     21     -53.9164      1.00000
     22     -53.9155      1.00000
     23     -53.9136      1.00000
     24     -53.9021      1.00000
     25     -53.9012      1.00000
     26     -53.8970      1.00000
     27     -53.8953      1.00000
     28     -53.8901      1.00000
     29     -53.8843      1.00000
     30     -53.8842      1.00000
     31     -53.8787      1.00000
     32     -53.8702      1.00000
     33     -53.8701      1.00000
     34     -53.8695      1.00000
     35     -53.8695      1.00000
     36     -53.8626      1.00000
     37     -53.8552      1.00000
     38     -53.8536      1.00000
     39     -53.8493      1.00000
     40     -53.8483      1.00000
     41     -53.8443      1.00000
     42     -53.8432      1.00000
     43     -53.8393      1.00000
     44     -53.8306      1.00000
     45     -53.8299      1.00000
     46     -53.8284      1.00000
     47     -53.8259      1.00000
     48     -53.8257      1.00000
     49     -53.8247      1.00000
     50     -53.8216      1.00000
     51     -53.8216      1.00000
     52     -53.8177      1.00000
     53     -53.8093      1.00000
     54     -53.8086      1.00000
     55     -53.8079      1.00000
     56     -53.8079      1.00000
     57     -53.8001      1.00000
     58     -53.7970      1.00000
     59     -53.7872      1.00000
     60     -53.7839      1.00000
     61     -53.7782      1.00000
     62     -53.7781      1.00000
     63     -53.7725      1.00000
     64     -53.7675      1.00000
     65     -53.7602      1.00000
     66     -53.7533      1.00000
     67     -53.7524      1.00000
     68     -53.7494      1.00000
     69     -53.7347      1.00000
     70     -53.7236      1.00000
     71     -53.7224      1.00000
     72     -53.7166      1.00000
     73     -53.7073      1.00000
     74     -53.7056      1.00000
     75     -53.7056      1.00000
     76     -53.7054      1.00000
     77     -53.7049      1.00000
     78     -53.6939      1.00000
     79     -53.6938      1.00000
     80     -53.6783      1.00000
     81     -53.6754      1.00000
     82     -53.6752      1.00000
     83     -53.6691      1.00000
     84     -53.6676      1.00000
     85     -53.6671      1.00000
     86     -53.6667      1.00000
     87     -53.6617      1.00000
     88     -53.6587      1.00000
     89     -53.6572      1.00000
     90     -53.6564      1.00000
     91     -53.6549      1.00000
     92     -53.6491      1.00000
     93     -53.6424      1.00000
     94     -53.6341      1.00000
     95     -53.6329      1.00000
     96     -53.6313      1.00000
     97     -53.6255      1.00000
     98     -53.6146      1.00000
     99     -49.6044      1.00000
    100     -49.5944      1.00000
    101     -49.5879      1.00000
    102     -49.5821      1.00000
    103     -49.5809      1.00000
    104     -49.5780      1.00000
    105     -49.5751      1.00000
    106     -49.5734      1.00000
    107     -49.5670      1.00000
    108     -49.5663      1.00000
    109     -49.5653      1.00000
    110     -49.5644      1.00000
    111     -49.5641      1.00000
    112     -49.5560      1.00000
    113     -49.5549      1.00000
    114     -49.5507      1.00000
    115     -49.5477      1.00000
    116     -49.5441      1.00000
    117     -49.5433      1.00000
    118     -49.5372      1.00000
    119     -49.5346      1.00000
    120     -49.5332      1.00000
    121     -49.5306      1.00000
    122     -49.5271      1.00000
    123     -49.5237      1.00000
    124     -49.5211      1.00000
    125     -49.5209      1.00000
    126     -49.5206      1.00000
    127     -49.5203      1.00000
    128     -49.5177      1.00000
    129     -49.5165      1.00000
    130     -49.5164      1.00000
    131     -49.5164      1.00000
    132     -49.5156      1.00000
    133     -49.5150      1.00000
    134     -49.5144      1.00000
    135     -49.5143      1.00000
    136     -49.5143      1.00000
    137     -49.5140      1.00000
    138     -49.5135      1.00000
    139     -49.5119      1.00000
    140     -49.5111      1.00000
    141     -49.5090      1.00000
    142     -49.5088      1.00000
    143     -49.5080      1.00000
    144     -49.5062      1.00000
    145     -49.5043      1.00000
    146     -49.5042      1.00000
    147     -49.5038      1.00000
    148     -49.5024      1.00000
    149     -49.5004      1.00000
    150     -49.4989      1.00000
    151     -49.4983      1.00000
    152     -49.4937      1.00000
    153     -49.4936      1.00000
    154     -49.4936      1.00000
    155     -49.4927      1.00000
    156     -49.4912      1.00000
    157     -49.4908      1.00000
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    159     -49.4859      1.00000
    160     -49.4838      1.00000
    161     -49.4824      1.00000
    162     -49.4819      1.00000
    163     -49.4819      1.00000
    164     -49.4796      1.00000
    165     -49.4793      1.00000
    166     -49.4764      1.00000
    167     -49.4726      1.00000
    168     -49.4692      1.00000
    169     -49.4682      1.00000
    170     -49.4679      1.00000
    171     -49.4668      1.00000
    172     -49.4581      1.00000
    173     -49.4576      1.00000
    174     -49.4571      1.00000
    175     -49.4561      1.00000
    176     -49.4554      1.00000
    177     -49.4552      1.00000
    178     -49.4537      1.00000
    179     -49.4494      1.00000
    180     -49.4475      1.00000
    181     -49.4424      1.00000
    182     -49.4416      1.00000
    183     -49.4412      1.00000
    184     -49.4385      1.00000
    185     -49.4356      1.00000
    186     -49.4339      1.00000
    187     -49.4280      1.00000
    188     -49.4274      1.00000
    189     -49.4211      1.00000
    190     -49.4074      1.00000
    191     -49.3651      1.00000
    192     -49.3515      1.00000
    193     -49.3426      1.00000
    194     -49.2357      1.00000
    195     -38.7451      1.00000
    196     -38.7258      1.00000
    197     -38.6793      1.00000
    198     -38.6708      1.00000
    199     -38.6700      1.00000
    200     -38.6693      1.00000
    201     -38.6556      1.00000
    202     -38.6498      1.00000
    203     -38.6493      1.00000
    204     -38.5926      1.00000
    205     -38.5882      1.00000
    206     -38.5873      1.00000
    207     -38.5643      1.00000
    208     -38.5596      1.00000
    209     -38.5043      1.00000
    210     -38.5017      1.00000
    211     -38.5007      1.00000
    212     -38.4985      1.00000
    213     -38.4937      1.00000
    214     -38.4919      1.00000
    215     -38.4859      1.00000
    216     -38.4351      1.00000
    217     -38.4325      1.00000
    218     -38.4245      1.00000
    219     -37.3212      1.00000
    220     -37.3062      1.00000
    221     -37.2989      1.00000
    222     -37.2723      1.00000
    223     -37.1582      1.00000
    224     -37.1453      1.00000
    225     -37.1268      1.00000
    226     -37.1146      1.00000
    227     -37.1138      1.00000
    228     -37.1091      1.00000
    229     -37.1061      1.00000
    230     -37.1056      1.00000
    231     -37.0978      1.00000
    232     -37.0925      1.00000
    233     -37.0817      1.00000
    234     -37.0814      1.00000
    235     -37.0715      1.00000
    236     -37.0676      1.00000
    237     -37.0671      1.00000
    238     -37.0570      1.00000
    239     -37.0559      1.00000
    240     -37.0198      1.00000
    241     -37.0115      1.00000
    242     -37.0110      1.00000
    243     -37.0089      1.00000
    244     -37.0089      1.00000
    245     -37.0039      1.00000
    246     -36.9763      1.00000
    247     -36.9627      1.00000
    248     -36.9618      1.00000
    249     -36.9598      1.00000
    250     -36.9500      1.00000
    251     -36.8991      1.00000
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   1399       1.6052      1.00000
   1400       1.6129      1.00000
   1401       1.6488      1.00000
   1402       1.6593      1.00000
   1403       1.6680      1.00000
   1404       1.6712      1.00000
   1405       1.6752      1.00000
   1406       1.6808      1.00000
   1407       1.6999      1.00000
   1408       1.7055      1.00000
   1409       1.7123      1.00000
   1410       1.7219      1.00000
   1411       1.7248      1.00000
   1412       1.7337      1.00000
   1413       1.7463      1.00000
   1414       1.7526      1.00000
   1415       1.7555      1.00000
   1416       1.7625      1.00000
   1417       1.7755      1.00000
   1418       1.7807      1.00000
   1419       1.7896      1.00000
   1420       1.7922      1.00000
   1421       1.8542      1.00000
   1422       1.8603      1.00000
   1423       1.8686      1.00000
   1424       1.8750      1.00000
   1425       1.8810      1.00000
   1426       1.8988      1.00000
   1427       1.9146      1.00000
   1428       1.9177      1.00000
   1429       1.9786      1.00000
   1430       1.9866      1.00000
   1431       2.0006      1.00000
   1432       2.0081      1.00000
   1433       2.0631      1.00000
   1434       2.0676      1.00000
   1435       2.0846      1.00000
   1436       2.0905      1.00000
   1437       2.1620      1.00000
   1438       2.1661      1.00000
   1439       2.1725      1.00000
   1440       2.1865      1.00000
   1441       3.2382      0.55114
   1442       3.2653      0.25013
   1443       3.2936      0.06440
   1444       3.3012      0.04750
   1445       3.3039      0.03812
   1446       3.3044      0.02431
   1447       3.3153      0.01843
   1448       3.3314      0.00477
   1449       3.3506      0.00078
   1450       3.3576      0.00029
   1451       3.3634      0.00027
   1452       3.3700      0.00019
   1453       3.3753      0.00008
   1454       3.3916      0.00001
   1455       3.3919      0.00001
   1456       3.3976      0.00000
   1457       3.4073      0.00000
   1458       3.4115      0.00000
   1459       3.4216      0.00000
   1460       3.4326      0.00000
   1461       3.4342      0.00000
   1462       3.4387      0.00000
   1463       3.4409      0.00000
   1464       3.4477      0.00000
   1465       3.4516      0.00000
   1466       3.4564      0.00000
   1467       3.4590      0.00000
   1468       3.4646      0.00000
   1469       3.4667      0.00000
   1470       3.4737      0.00000
   1471       3.4784      0.00000
   1472       3.4802      0.00000
   1473       3.4865      0.00000
   1474       3.5137      0.00000
   1475       3.5190      0.00000
   1476       3.5277      0.00000
   1477       3.5390      0.00000
   1478       3.5448      0.00000
   1479       3.5519      0.00000
   1480       3.5598      0.00000
   1481       3.5630      0.00000
   1482       3.5660      0.00000
   1483       3.5685      0.00000
   1484       3.5721      0.00000
   1485       3.5756      0.00000
   1486       3.5789      0.00000
   1487       3.5824      0.00000
   1488       3.5865      0.00000
   1489       3.5901      0.00000
   1490       3.5948      0.00000
   1491       3.6017      0.00000
   1492       3.6129      0.00000
   1493       3.6158      0.00000
   1494       3.6180      0.00000
   1495       3.6262      0.00000
   1496       3.6566      0.00000
   1497       3.6580      0.00000
   1498       3.6607      0.00000
   1499       3.6662      0.00000
   1500       3.6790      0.00000
   1501       3.6842      0.00000
   1502       3.6859      0.00000
   1503       3.6916      0.00000
   1504       3.7033      0.00000
   1505       3.7892      0.00000
   1506       3.8524      0.00000
   1507       3.9037      0.00000
   1508       3.9154      0.00000
   1509       3.9519      0.00000
   1510       3.9612      0.00000
   1511       3.9751      0.00000
   1512       4.0043      0.00000
   1513       4.0296      0.00000
   1514       4.0351      0.00000
   1515       4.0501      0.00000
   1516       4.0557      0.00000
   1517       4.0626      0.00000
   1518       4.0690      0.00000
   1519       4.0705      0.00000
   1520       4.0855      0.00000
   1521       4.0896      0.00000
   1522       4.0932      0.00000
   1523       4.1006      0.00000
   1524       4.1022      0.00000
   1525       4.1152      0.00000
   1526       4.1205      0.00000
   1527       4.1234      0.00000
   1528       4.1293      0.00000
   1529       4.1312      0.00000
   1530       4.1482      0.00000
   1531       4.1533      0.00000
   1532       4.1554      0.00000
   1533       4.1619      0.00000
   1534       4.1677      0.00000
   1535       4.1783      0.00000
   1536       4.1864      0.00000
   1537       4.1912      0.00000
   1538       4.2009      0.00000
   1539       4.2131      0.00000
   1540       4.2232      0.00000
   1541       4.2264      0.00000
   1542       4.2282      0.00000
   1543       4.2309      0.00000
   1544       4.2339      0.00000
   1545       4.2376      0.00000
   1546       4.2394      0.00000
   1547       4.2427      0.00000
   1548       4.2451      0.00000
   1549       4.2470      0.00000
   1550       4.2490      0.00000
   1551       4.2544      0.00000
   1552       4.2574      0.00000
   1553       4.2658      0.00000
   1554       4.2678      0.00000
   1555       4.2701      0.00000
   1556       4.2750      0.00000
   1557       4.2812      0.00000
   1558       4.2824      0.00000
   1559       4.2843      0.00000
   1560       4.2904      0.00000
   1561       4.2923      0.00000
   1562       4.2968      0.00000
   1563       4.3049      0.00000
   1564       4.3069      0.00000
   1565       4.3114      0.00000
   1566       4.3138      0.00000
   1567       4.3182      0.00000
   1568       4.3243      0.00000
   1569       4.3274      0.00000
   1570       4.3334      0.00000
   1571       4.3386      0.00000
   1572       4.3443      0.00000
   1573       4.3523      0.00000
   1574       4.3568      0.00000
   1575       4.3592      0.00000
   1576       4.3736      0.00000
   1577       4.3815      0.00000
   1578       4.3855      0.00000
   1579       4.3943      0.00000
   1580       4.3959      0.00000
   1581       4.4185      0.00000
   1582       4.4392      0.00000
   1583       4.4530      0.00000
   1584       4.4651      0.00000
   1585       4.4873      0.00000
   1586       4.4900      0.00000
   1587       4.5008      0.00000
   1588       4.5320      0.00000
   1589       4.6421      0.00000
   1590       4.6444      0.00000
   1591       4.6507      0.00000
   1592       4.6733      0.00000
   1593       4.7235      0.00000
   1594       4.7808      0.00000
   1595       4.8129      0.00000
   1596       4.8459      0.00000
   1597       4.8878      0.00000
   1598       5.1139      0.00000
   1599       5.1451      0.00000
   1600       5.1486      0.00000
   1601       5.2189      0.00000
   1602       5.2719      0.00000
   1603       5.2830      0.00000
   1604       5.3094      0.00000
   1605       5.3594      0.00000
   1606       5.3951      0.00000
   1607       5.4740      0.00000
   1608       5.5048      0.00000
   1609       5.5289      0.00000
   1610       5.5294      0.00000
   1611       5.5953      0.00000
   1612       5.7637      0.00000
   1613       5.7699      0.00000
   1614       5.7831      0.00000
   1615       5.7965      0.00000
   1616       5.9212      0.00000
   1617       5.9861      0.00000
   1618       6.0264      0.00000
   1619       6.1147      0.00000
   1620       6.1759      0.00000
   1621       6.1809      0.00000
   1622       6.2030      0.00000
   1623       6.2460      0.00000
   1624       6.3289      0.00000
   1625       6.3777      0.00000
   1626       6.4223      0.00000
   1627       6.4559      0.00000
   1628       6.4833      0.00000
   1629       6.4870      0.00000
   1630       6.4914      0.00000
   1631       6.5016      0.00000
   1632       6.5159      0.00000
   1633       6.5386      0.00000
   1634       6.5675      0.00000
   1635       6.5859      0.00000
   1636       6.6118      0.00000
   1637       6.6556      0.00000
   1638       6.6760      0.00000
   1639       6.6975      0.00000
   1640       6.7282      0.00000
   1641       6.7494      0.00000
   1642       6.7695      0.00000
   1643       6.7891      0.00000
   1644       6.8032      0.00000
   1645       6.8106      0.00000
   1646       6.8249      0.00000
   1647       6.8316      0.00000
   1648       6.8584      0.00000
   1649       6.8712      0.00000
   1650       6.8811      0.00000
   1651       6.9051      0.00000
   1652       6.9329      0.00000
   1653       6.9362      0.00000
   1654       6.9496      0.00000
   1655       6.9620      0.00000
   1656       6.9801      0.00000
   1657       6.9866      0.00000
   1658       7.0064      0.00000
   1659       7.0180      0.00000
   1660       7.0224      0.00000
   1661       7.0336      0.00000
   1662       7.0394      0.00000
   1663       7.0487      0.00000
   1664       7.0585      0.00000
   1665       7.0659      0.00000
   1666       7.0752      0.00000
   1667       7.0833      0.00000
   1668       7.1008      0.00000
   1669       7.1048      0.00000
   1670       7.1326      0.00000
   1671       7.1372      0.00000
   1672       7.1458      0.00000
   1673       7.1867      0.00000
   1674       7.2061      0.00000
   1675       7.2185      0.00000
   1676       7.2322      0.00000
   1677       7.2406      0.00000
   1678       7.2486      0.00000
   1679       7.2677      0.00000
   1680       7.2823      0.00000
   1681       7.2948      0.00000
   1682       7.2982      0.00000
   1683       7.3041      0.00000
   1684       7.3138      0.00000
   1685       7.3167      0.00000
   1686       7.3317      0.00000
   1687       7.3485      0.00000
   1688       7.3546      0.00000
   1689       7.3571      0.00000
   1690       7.3691      0.00000
   1691       7.3741      0.00000
   1692       7.3837      0.00000
   1693       7.3918      0.00000
   1694       7.3957      0.00000
   1695       7.4146      0.00000
   1696       7.4329      0.00000
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   1699       7.4845      0.00000
   1700       7.5076      0.00000
   1701       7.5338      0.00000
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   1703       7.5818      0.00000
   1704       7.5961      0.00000
   1705       7.6423      0.00000
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   1707       7.6787      0.00000
   1708       7.7042      0.00000
   1709       7.7131      0.00000
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   1712       7.7658      0.00000
   1713       7.7792      0.00000
   1714       7.8093      0.00000
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   1721       7.9280      0.00000
   1722       7.9370      0.00000
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   1726       8.0168      0.00000
   1727       8.0486      0.00000
   1728       8.0751      0.00000
   1729       8.1103      0.00000
   1730       8.2058      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8910      1.00000
      2     -54.8169      1.00000
      3     -54.0291      1.00000
      4     -54.0165      1.00000
      5     -54.0087      1.00000
      6     -54.0046      1.00000
      7     -54.0007      1.00000
      8     -53.9991      1.00000
      9     -53.9907      1.00000
     10     -53.9905      1.00000
     11     -53.9863      1.00000
     12     -53.9787      1.00000
     13     -53.9748      1.00000
     14     -53.9644      1.00000
     15     -53.9515      1.00000
     16     -53.9436      1.00000
     17     -53.9423      1.00000
     18     -53.9307      1.00000
     19     -53.9280      1.00000
     20     -53.9185      1.00000
     21     -53.9164      1.00000
     22     -53.9155      1.00000
     23     -53.9136      1.00000
     24     -53.9021      1.00000
     25     -53.9012      1.00000
     26     -53.8970      1.00000
     27     -53.8953      1.00000
     28     -53.8901      1.00000
     29     -53.8843      1.00000
     30     -53.8842      1.00000
     31     -53.8787      1.00000
     32     -53.8702      1.00000
     33     -53.8701      1.00000
     34     -53.8695      1.00000
     35     -53.8695      1.00000
     36     -53.8626      1.00000
     37     -53.8552      1.00000
     38     -53.8536      1.00000
     39     -53.8493      1.00000
     40     -53.8483      1.00000
     41     -53.8443      1.00000
     42     -53.8432      1.00000
     43     -53.8393      1.00000
     44     -53.8306      1.00000
     45     -53.8299      1.00000
     46     -53.8284      1.00000
     47     -53.8259      1.00000
     48     -53.8257      1.00000
     49     -53.8247      1.00000
     50     -53.8216      1.00000
     51     -53.8216      1.00000
     52     -53.8177      1.00000
     53     -53.8093      1.00000
     54     -53.8086      1.00000
     55     -53.8079      1.00000
     56     -53.8079      1.00000
     57     -53.8001      1.00000
     58     -53.7970      1.00000
     59     -53.7872      1.00000
     60     -53.7839      1.00000
     61     -53.7782      1.00000
     62     -53.7781      1.00000
     63     -53.7725      1.00000
     64     -53.7675      1.00000
     65     -53.7602      1.00000
     66     -53.7533      1.00000
     67     -53.7524      1.00000
     68     -53.7494      1.00000
     69     -53.7347      1.00000
     70     -53.7236      1.00000
     71     -53.7224      1.00000
     72     -53.7166      1.00000
     73     -53.7073      1.00000
     74     -53.7056      1.00000
     75     -53.7056      1.00000
     76     -53.7054      1.00000
     77     -53.7049      1.00000
     78     -53.6939      1.00000
     79     -53.6938      1.00000
     80     -53.6783      1.00000
     81     -53.6754      1.00000
     82     -53.6752      1.00000
     83     -53.6691      1.00000
     84     -53.6676      1.00000
     85     -53.6671      1.00000
     86     -53.6667      1.00000
     87     -53.6617      1.00000
     88     -53.6587      1.00000
     89     -53.6572      1.00000
     90     -53.6564      1.00000
     91     -53.6549      1.00000
     92     -53.6491      1.00000
     93     -53.6424      1.00000
     94     -53.6341      1.00000
     95     -53.6329      1.00000
     96     -53.6313      1.00000
     97     -53.6255      1.00000
     98     -53.6146      1.00000
     99     -49.6044      1.00000
    100     -49.5944      1.00000
    101     -49.5879      1.00000
    102     -49.5821      1.00000
    103     -49.5809      1.00000
    104     -49.5780      1.00000
    105     -49.5751      1.00000
    106     -49.5734      1.00000
    107     -49.5670      1.00000
    108     -49.5663      1.00000
    109     -49.5653      1.00000
    110     -49.5644      1.00000
    111     -49.5641      1.00000
    112     -49.5560      1.00000
    113     -49.5549      1.00000
    114     -49.5507      1.00000
    115     -49.5477      1.00000
    116     -49.5441      1.00000
    117     -49.5433      1.00000
    118     -49.5372      1.00000
    119     -49.5346      1.00000
    120     -49.5332      1.00000
    121     -49.5306      1.00000
    122     -49.5271      1.00000
    123     -49.5237      1.00000
    124     -49.5211      1.00000
    125     -49.5209      1.00000
    126     -49.5207      1.00000
    127     -49.5203      1.00000
    128     -49.5177      1.00000
    129     -49.5165      1.00000
    130     -49.5164      1.00000
    131     -49.5164      1.00000
    132     -49.5156      1.00000
    133     -49.5150      1.00000
    134     -49.5144      1.00000
    135     -49.5143      1.00000
    136     -49.5143      1.00000
    137     -49.5140      1.00000
    138     -49.5135      1.00000
    139     -49.5119      1.00000
    140     -49.5111      1.00000
    141     -49.5090      1.00000
    142     -49.5088      1.00000
    143     -49.5080      1.00000
    144     -49.5062      1.00000
    145     -49.5043      1.00000
    146     -49.5042      1.00000
    147     -49.5038      1.00000
    148     -49.5024      1.00000
    149     -49.5004      1.00000
    150     -49.4989      1.00000
    151     -49.4983      1.00000
    152     -49.4937      1.00000
    153     -49.4936      1.00000
    154     -49.4936      1.00000
    155     -49.4927      1.00000
    156     -49.4912      1.00000
    157     -49.4908      1.00000
    158     -49.4874      1.00000
    159     -49.4859      1.00000
    160     -49.4838      1.00000
    161     -49.4824      1.00000
    162     -49.4819      1.00000
    163     -49.4819      1.00000
    164     -49.4796      1.00000
    165     -49.4793      1.00000
    166     -49.4764      1.00000
    167     -49.4726      1.00000
    168     -49.4692      1.00000
    169     -49.4682      1.00000
    170     -49.4679      1.00000
    171     -49.4668      1.00000
    172     -49.4581      1.00000
    173     -49.4576      1.00000
    174     -49.4571      1.00000
    175     -49.4561      1.00000
    176     -49.4554      1.00000
    177     -49.4552      1.00000
    178     -49.4537      1.00000
    179     -49.4494      1.00000
    180     -49.4475      1.00000
    181     -49.4424      1.00000
    182     -49.4416      1.00000
    183     -49.4412      1.00000
    184     -49.4385      1.00000
    185     -49.4356      1.00000
    186     -49.4339      1.00000
    187     -49.4280      1.00000
    188     -49.4274      1.00000
    189     -49.4211      1.00000
    190     -49.4074      1.00000
    191     -49.3651      1.00000
    192     -49.3515      1.00000
    193     -49.3426      1.00000
    194     -49.2357      1.00000
    195     -38.7451      1.00000
    196     -38.7258      1.00000
    197     -38.6793      1.00000
    198     -38.6708      1.00000
    199     -38.6700      1.00000
    200     -38.6693      1.00000
    201     -38.6556      1.00000
    202     -38.6498      1.00000
    203     -38.6493      1.00000
    204     -38.5926      1.00000
    205     -38.5882      1.00000
    206     -38.5873      1.00000
    207     -38.5643      1.00000
    208     -38.5596      1.00000
    209     -38.5043      1.00000
    210     -38.5017      1.00000
    211     -38.5007      1.00000
    212     -38.4985      1.00000
    213     -38.4937      1.00000
    214     -38.4919      1.00000
    215     -38.4859      1.00000
    216     -38.4351      1.00000
    217     -38.4325      1.00000
    218     -38.4245      1.00000
    219     -37.3212      1.00000
    220     -37.3062      1.00000
    221     -37.2989      1.00000
    222     -37.2723      1.00000
    223     -37.1582      1.00000
    224     -37.1453      1.00000
    225     -37.1268      1.00000
    226     -37.1146      1.00000
    227     -37.1138      1.00000
    228     -37.1091      1.00000
    229     -37.1061      1.00000
    230     -37.1056      1.00000
    231     -37.0978      1.00000
    232     -37.0925      1.00000
    233     -37.0817      1.00000
    234     -37.0814      1.00000
    235     -37.0715      1.00000
    236     -37.0676      1.00000
    237     -37.0671      1.00000
    238     -37.0570      1.00000
    239     -37.0559      1.00000
    240     -37.0198      1.00000
    241     -37.0115      1.00000
    242     -37.0110      1.00000
    243     -37.0089      1.00000
    244     -37.0089      1.00000
    245     -37.0039      1.00000
    246     -36.9763      1.00000
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   1394       1.5568      1.00000
   1395       1.5633      1.00000
   1396       1.5648      1.00000
   1397       1.5706      1.00000
   1398       1.5984      1.00000
   1399       1.6058      1.00000
   1400       1.6141      1.00000
   1401       1.6499      1.00000
   1402       1.6593      1.00000
   1403       1.6657      1.00000
   1404       1.6678      1.00000
   1405       1.6743      1.00000
   1406       1.6812      1.00000
   1407       1.7001      1.00000
   1408       1.7058      1.00000
   1409       1.7135      1.00000
   1410       1.7221      1.00000
   1411       1.7259      1.00000
   1412       1.7337      1.00000
   1413       1.7462      1.00000
   1414       1.7496      1.00000
   1415       1.7572      1.00000
   1416       1.7638      1.00000
   1417       1.7754      1.00000
   1418       1.7809      1.00000
   1419       1.7892      1.00000
   1420       1.7921      1.00000
   1421       1.8572      1.00000
   1422       1.8600      1.00000
   1423       1.8662      1.00000
   1424       1.8757      1.00000
   1425       1.8795      1.00000
   1426       1.8987      1.00000
   1427       1.9152      1.00000
   1428       1.9172      1.00000
   1429       1.9819      1.00000
   1430       1.9881      1.00000
   1431       1.9998      1.00000
   1432       2.0047      1.00000
   1433       2.0632      1.00000
   1434       2.0679      1.00000
   1435       2.0844      1.00000
   1436       2.0904      1.00000
   1437       2.1623      1.00000
   1438       2.1661      1.00000
   1439       2.1724      1.00000
   1440       2.1865      1.00000
   1441       3.2382      0.55126
   1442       3.2653      0.25009
   1443       3.2944      0.06121
   1444       3.3010      0.04796
   1445       3.3031      0.04031
   1446       3.3045      0.02425
   1447       3.3153      0.01841
   1448       3.3313      0.00478
   1449       3.3509      0.00076
   1450       3.3611      0.00030
   1451       3.3620      0.00025
   1452       3.3678      0.00020
   1453       3.3751      0.00009
   1454       3.3912      0.00001
   1455       3.3923      0.00001
   1456       3.3976      0.00000
   1457       3.4070      0.00000
   1458       3.4114      0.00000
   1459       3.4217      0.00000
   1460       3.4324      0.00000
   1461       3.4357      0.00000
   1462       3.4380      0.00000
   1463       3.4417      0.00000
   1464       3.4466      0.00000
   1465       3.4516      0.00000
   1466       3.4569      0.00000
   1467       3.4585      0.00000
   1468       3.4644      0.00000
   1469       3.4652      0.00000
   1470       3.4740      0.00000
   1471       3.4775      0.00000
   1472       3.4795      0.00000
   1473       3.4915      0.00000
   1474       3.5134      0.00000
   1475       3.5161      0.00000
   1476       3.5277      0.00000
   1477       3.5397      0.00000
   1478       3.5453      0.00000
   1479       3.5518      0.00000
   1480       3.5598      0.00000
   1481       3.5625      0.00000
   1482       3.5652      0.00000
   1483       3.5702      0.00000
   1484       3.5710      0.00000
   1485       3.5762      0.00000
   1486       3.5798      0.00000
   1487       3.5829      0.00000
   1488       3.5853      0.00000
   1489       3.5902      0.00000
   1490       3.5946      0.00000
   1491       3.6017      0.00000
   1492       3.6128      0.00000
   1493       3.6164      0.00000
   1494       3.6182      0.00000
   1495       3.6254      0.00000
   1496       3.6566      0.00000
   1497       3.6580      0.00000
   1498       3.6605      0.00000
   1499       3.6662      0.00000
   1500       3.6789      0.00000
   1501       3.6849      0.00000
   1502       3.6853      0.00000
   1503       3.6917      0.00000
   1504       3.7033      0.00000
   1505       3.7892      0.00000
   1506       3.8524      0.00000
   1507       3.9037      0.00000
   1508       3.9154      0.00000
   1509       3.9517      0.00000
   1510       3.9612      0.00000
   1511       3.9752      0.00000
   1512       4.0045      0.00000
   1513       4.0290      0.00000
   1514       4.0346      0.00000
   1515       4.0512      0.00000
   1516       4.0553      0.00000
   1517       4.0636      0.00000
   1518       4.0691      0.00000
   1519       4.0700      0.00000
   1520       4.0843      0.00000
   1521       4.0885      0.00000
   1522       4.0931      0.00000
   1523       4.0997      0.00000
   1524       4.1040      0.00000
   1525       4.1131      0.00000
   1526       4.1211      0.00000
   1527       4.1226      0.00000
   1528       4.1283      0.00000
   1529       4.1311      0.00000
   1530       4.1482      0.00000
   1531       4.1520      0.00000
   1532       4.1565      0.00000
   1533       4.1604      0.00000
   1534       4.1683      0.00000
   1535       4.1784      0.00000
   1536       4.1865      0.00000
   1537       4.1901      0.00000
   1538       4.2024      0.00000
   1539       4.2121      0.00000
   1540       4.2218      0.00000
   1541       4.2245      0.00000
   1542       4.2272      0.00000
   1543       4.2307      0.00000
   1544       4.2335      0.00000
   1545       4.2377      0.00000
   1546       4.2390      0.00000
   1547       4.2404      0.00000
   1548       4.2448      0.00000
   1549       4.2460      0.00000
   1550       4.2498      0.00000
   1551       4.2536      0.00000
   1552       4.2597      0.00000
   1553       4.2613      0.00000
   1554       4.2667      0.00000
   1555       4.2707      0.00000
   1556       4.2725      0.00000
   1557       4.2789      0.00000
   1558       4.2813      0.00000
   1559       4.2838      0.00000
   1560       4.2883      0.00000
   1561       4.2918      0.00000
   1562       4.2959      0.00000
   1563       4.2992      0.00000
   1564       4.3030      0.00000
   1565       4.3076      0.00000
   1566       4.3112      0.00000
   1567       4.3139      0.00000
   1568       4.3196      0.00000
   1569       4.3226      0.00000
   1570       4.3295      0.00000
   1571       4.3323      0.00000
   1572       4.3343      0.00000
   1573       4.3408      0.00000
   1574       4.3467      0.00000
   1575       4.3516      0.00000
   1576       4.3605      0.00000
   1577       4.3650      0.00000
   1578       4.3692      0.00000
   1579       4.3867      0.00000
   1580       4.3911      0.00000
   1581       4.4030      0.00000
   1582       4.4275      0.00000
   1583       4.4403      0.00000
   1584       4.4527      0.00000
   1585       4.4589      0.00000
   1586       4.4710      0.00000
   1587       4.4826      0.00000
   1588       4.4949      0.00000
   1589       4.5931      0.00000
   1590       4.6342      0.00000
   1591       4.6516      0.00000
   1592       4.6548      0.00000
   1593       4.7003      0.00000
   1594       4.7687      0.00000
   1595       4.8242      0.00000
   1596       4.8602      0.00000
   1597       4.9531      0.00000
   1598       5.0651      0.00000
   1599       5.1290      0.00000
   1600       5.1433      0.00000
   1601       5.2194      0.00000
   1602       5.2628      0.00000
   1603       5.3069      0.00000
   1604       5.3160      0.00000
   1605       5.3906      0.00000
   1606       5.4418      0.00000
   1607       5.4453      0.00000
   1608       5.4790      0.00000
   1609       5.5077      0.00000
   1610       5.5398      0.00000
   1611       5.6263      0.00000
   1612       5.7404      0.00000
   1613       5.7635      0.00000
   1614       5.7873      0.00000
   1615       5.7955      0.00000
   1616       5.9096      0.00000
   1617       5.9887      0.00000
   1618       6.0252      0.00000
   1619       6.1169      0.00000
   1620       6.1836      0.00000
   1621       6.1900      0.00000
   1622       6.2079      0.00000
   1623       6.2469      0.00000
   1624       6.3299      0.00000
   1625       6.4024      0.00000
   1626       6.4272      0.00000
   1627       6.4318      0.00000
   1628       6.4718      0.00000
   1629       6.4891      0.00000
   1630       6.4971      0.00000
   1631       6.5139      0.00000
   1632       6.5296      0.00000
   1633       6.5394      0.00000
   1634       6.5547      0.00000
   1635       6.5876      0.00000
   1636       6.6056      0.00000
   1637       6.6493      0.00000
   1638       6.6611      0.00000
   1639       6.7014      0.00000
   1640       6.7176      0.00000
   1641       6.7396      0.00000
   1642       6.7681      0.00000
   1643       6.7842      0.00000
   1644       6.8027      0.00000
   1645       6.8083      0.00000
   1646       6.8359      0.00000
   1647       6.8474      0.00000
   1648       6.8563      0.00000
   1649       6.8737      0.00000
   1650       6.8966      0.00000
   1651       6.9153      0.00000
   1652       6.9323      0.00000
   1653       6.9466      0.00000
   1654       6.9507      0.00000
   1655       6.9627      0.00000
   1656       6.9754      0.00000
   1657       6.9976      0.00000
   1658       6.9985      0.00000
   1659       7.0107      0.00000
   1660       7.0152      0.00000
   1661       7.0205      0.00000
   1662       7.0350      0.00000
   1663       7.0472      0.00000
   1664       7.0498      0.00000
   1665       7.0645      0.00000
   1666       7.0723      0.00000
   1667       7.0823      0.00000
   1668       7.0949      0.00000
   1669       7.1116      0.00000
   1670       7.1186      0.00000
   1671       7.1372      0.00000
   1672       7.1459      0.00000
   1673       7.1816      0.00000
   1674       7.1922      0.00000
   1675       7.2059      0.00000
   1676       7.2353      0.00000
   1677       7.2386      0.00000
   1678       7.2482      0.00000
   1679       7.2547      0.00000
   1680       7.2727      0.00000
   1681       7.2808      0.00000
   1682       7.2848      0.00000
   1683       7.2941      0.00000
   1684       7.3060      0.00000
   1685       7.3110      0.00000
   1686       7.3290      0.00000
   1687       7.3311      0.00000
   1688       7.3388      0.00000
   1689       7.3428      0.00000
   1690       7.3653      0.00000
   1691       7.3727      0.00000
   1692       7.3882      0.00000
   1693       7.3922      0.00000
   1694       7.4076      0.00000
   1695       7.4239      0.00000
   1696       7.4369      0.00000
   1697       7.4552      0.00000
   1698       7.4663      0.00000
   1699       7.4940      0.00000
   1700       7.5055      0.00000
   1701       7.5386      0.00000
   1702       7.5706      0.00000
   1703       7.5996      0.00000
   1704       7.6166      0.00000
   1705       7.6372      0.00000
   1706       7.6689      0.00000
   1707       7.6907      0.00000
   1708       7.7064      0.00000
   1709       7.7214      0.00000
   1710       7.7361      0.00000
   1711       7.7508      0.00000
   1712       7.7590      0.00000
   1713       7.7894      0.00000
   1714       7.8063      0.00000
   1715       7.8266      0.00000
   1716       7.8343      0.00000
   1717       7.8471      0.00000
   1718       7.8563      0.00000
   1719       7.8711      0.00000
   1720       7.8923      0.00000
   1721       7.9064      0.00000
   1722       7.9357      0.00000
   1723       7.9426      0.00000
   1724       7.9747      0.00000
   1725       7.9973      0.00000
   1726       8.0151      0.00000
   1727       8.0473      0.00000
   1728       8.0804      0.00000
   1729       8.1048      0.00000
   1730       8.1184      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
-49.794   0.014   0.009   6.340  -0.006  -0.003  -0.003   0.007
  0.014 -49.803   0.012  -0.006   6.343  -0.005  -0.001   0.004
  0.009   0.012 -49.793  -0.003  -0.005   6.340  -0.009   0.024
  6.340  -0.006  -0.003   4.599   0.001   0.001   0.000   0.000
 -0.006   6.343  -0.005   0.001   4.598   0.001  -0.000   0.000
 -0.003  -0.005   6.340   0.001   0.001   4.599   0.000  -0.000
 -0.003  -0.001  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.024   0.000   0.000  -0.000 -10.953  45.566
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.795   0.014   0.009   6.340  -0.005  -0.004  -0.003   0.007
  0.014 -49.804   0.013  -0.005   6.344  -0.005  -0.002   0.004
  0.009   0.013 -49.796  -0.004  -0.005   6.341  -0.009   0.023
  6.340  -0.005  -0.004   4.598   0.001   0.001   0.000   0.000
 -0.005   6.344  -0.005   0.001   4.597   0.001  -0.000   0.000
 -0.004  -0.005   6.341   0.001   0.001   4.598   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.023   0.000   0.000  -0.000 -10.953  45.566
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.000   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.021
 -0.001  -0.005  -0.001   0.006   0.057   0.005  -0.000   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.012  -0.005  -0.012  -0.010   0.023
 -0.001  -0.001  -0.000   0.002  -0.000   0.013   0.800   0.012   0.009   0.015  -0.008   0.013   0.003
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.012   0.009   0.000   0.015   0.005   0.002   0.005  -0.001
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.012  -0.008  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.013   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.021  -0.000   0.023   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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   6.279
    2        0.138   6.090   0.056   6.283
    3        0.138   6.090   0.056   6.284
    4        0.137   6.088   0.055   6.279
    5        0.138   6.091   0.057   6.286
    6        0.137   6.088   0.055   6.280
    7        0.138   6.089   0.056   6.283
    8        0.139   6.091   0.057   6.287
    9        2.033   5.861   0.264   8.158
   10        2.032   5.860   0.262   8.154
   11        2.033   5.861   0.262   8.156
   12        2.033   5.861   0.264   8.157
   13        2.033   5.861   0.263   8.156
   14        2.033   5.861   0.263   8.158
   15        2.033   5.861   0.264   8.158
   16        2.033   5.861   0.263   8.157
   17        2.032   5.861   0.263   8.157
   18        2.033   5.862   0.265   8.160
   19        2.033   5.863   0.267   8.162
   20        2.033   5.862   0.265   8.159
   21        2.033   5.862   0.265   8.159
   22        2.033   5.861   0.264   8.158
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.266   8.161
   25        2.032   5.860   0.260   8.152
   26        2.032   5.861   0.263   8.157
   27        2.032   5.861   0.262   8.156
   28        2.032   5.861   0.262   8.155
   29        2.032   5.862   0.266   8.161
   30        2.032   5.861   0.263   8.157
   31        2.032   5.862   0.264   8.158
   32        2.033   5.862   0.264   8.159
   33        2.035   5.867   0.280   8.182
   34        2.035   5.866   0.279   8.181
   35        2.035   5.867   0.281   8.184
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.282   8.185
   38        2.036   5.867   0.283   8.186
   39        2.036   5.867   0.283   8.187
   40        2.036   5.867   0.281   8.183
   41        2.035   5.866   0.283   8.184
   42        2.036   5.867   0.289   8.193
   43        2.036   5.868   0.290   8.194
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.292   8.197
   46        2.035   5.867   0.283   8.185
   47        2.035   5.868   0.288   8.191
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.285   8.189
   50        2.036   5.867   0.287   8.191
   51        2.037   5.868   0.292   8.197
   52        2.036   5.867   0.283   8.185
   53        2.037   5.868   0.291   8.195
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.283   8.186
   56        2.037   5.868   0.292   8.197
   57        2.037   5.867   0.291   8.196
   58        2.036   5.867   0.286   8.189
   59        2.037   5.867   0.289   8.193
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.291   8.196
   62        2.037   5.868   0.292   8.197
   63        2.038   5.869   0.296   8.203
   64        2.037   5.867   0.288   8.192
   65        0.330   6.407   5.829  12.566
   66        0.329   6.404   5.825  12.559
   67        0.331   6.408   5.828  12.566
   68        0.330   6.406   5.829  12.564
   69        0.330   6.407   5.828  12.565
   70        0.321   6.392   5.854  12.567
   71        0.330   6.407   5.831  12.568
   72        0.322   6.395   5.854  12.571
   73        0.316   6.381   5.837  12.534
   74        0.330   6.407   5.820  12.557
   75        0.323   6.396   5.848  12.567
   76        0.328   6.403   5.802  12.533
   77        0.330   6.409   5.822  12.561
   78        0.329   6.403   5.800  12.532
   79        0.328   6.403   5.802  12.534
   80        0.330   6.409   5.822  12.561
   81        0.324   6.400   5.846  12.570
   82        0.331   6.411   5.825  12.567
   83        0.331   6.411   5.825  12.567
   84        0.331   6.411   5.825  12.567
   85        0.332   6.413   5.832  12.577
   86        0.335   6.419   5.854  12.608
   87        0.335   6.419   5.855  12.609
   88        0.333   6.414   5.831  12.578
   89        0.336   6.421   5.859  12.616
   90        0.333   6.414   5.832  12.579
   91        0.333   6.414   5.836  12.583
   92        0.336   6.420   5.855  12.611
   93        0.331   6.408   5.853  12.592
   94        0.330   6.407   5.855  12.592
   95        0.327   6.402   5.866  12.595
   96        0.331   6.408   5.856  12.596
   97        0.330   6.407   5.800  12.537
   98        0.319   6.386   5.806  12.511
   99        0.330   6.408   5.800  12.539
  100        0.320   6.390   5.831  12.542
  101        0.331   6.409   5.801  12.541
  102        0.330   6.407   5.801  12.538
  103        0.330   6.408   5.803  12.541
  104        0.330   6.408   5.801  12.540
  105        0.331   6.410   5.826  12.567
  106        0.326   6.403   5.841  12.570
  107        0.331   6.411   5.826  12.568
  108        0.331   6.411   5.826  12.569
  109        0.329   6.404   5.827  12.560
  110        0.323   6.392   5.801  12.516
  111        0.324   6.394   5.801  12.518
  112        0.328   6.403   5.826  12.557
  113        0.323   6.393   5.816  12.533
  114        0.329   6.405   5.829  12.563
  115        0.329   6.405   5.828  12.562
  116        0.324   6.395   5.802  12.520
  117        0.331   6.408   5.857  12.597
  118        0.329   6.404   5.848  12.581
  119        0.332   6.409   5.852  12.592
  120        0.330   6.406   5.860  12.596
  121        0.332   6.410   5.852  12.595
  122        0.331   6.408   5.858  12.598
  123        0.331   6.409   5.865  12.605
  124        0.332   6.410   5.855  12.598
  125        0.332   6.413   5.868  12.614
  126        0.332   6.413   5.867  12.612
  127        0.333   6.414   5.869  12.615
  128        0.332   6.413   5.879  12.624
  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   0.799
  132        0.353   0.446   0.000   0.800
  133        0.353   0.446   0.000   0.800
  134        0.353   0.447   0.000   0.800
  135        0.353   0.447   0.000   0.800
  136        0.353   0.447   0.000   0.800
  137        0.351   0.439   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.351   0.439   0.000   0.790
  140        0.350   0.438   0.000   0.789
  141        0.350   0.438   0.000   0.788
  142        0.350   0.437   0.000   0.787
  143        0.351   0.439   0.000   0.789
  144        0.351   0.439   0.000   0.790
  145        0.353   0.445   0.000   0.798
  146        0.353   0.446   0.000   0.799
  147        0.353   0.445   0.000   0.798
  148        0.353   0.446   0.000   0.799
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.353   0.444   0.000   0.797
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.447   0.000   0.800
  155        0.353   0.447   0.000   0.800
  156        0.353   0.446   0.000   0.800
  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   3.414   0.000   4.962
  161        1.548   3.415   0.000   4.963
  162        1.548   3.414   0.000   4.962
  163        1.548   3.416   0.000   4.964
  164        1.548   3.415   0.000   4.963
  165        1.548   3.417   0.000   4.965
  166        1.548   3.417   0.000   4.966
  167        1.553   3.427   0.000   4.979
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.980
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.570   3.444   0.000   5.014
  176        1.571   3.446   0.000   5.017
  177        1.570   3.446   0.000   5.016
  178        1.570   3.447   0.000   5.017
  179        1.570   3.447   0.000   5.016
  180        1.570   3.447   0.000   5.017
  181        1.569   3.448   0.000   5.018
  182        1.571   3.446   0.000   5.017
  183        1.557   3.517   0.000   5.074
  184        1.558   3.521   0.000   5.078
  185        1.557   3.520   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   3.522   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   3.452   0.000   5.013
  192        1.561   3.447   0.000   5.008
  193        1.562   3.451   0.000   5.013
  194        1.562   3.451   0.000   5.013
  195        1.562   3.451   0.000   5.013
  196        1.562   3.450   0.000   5.012
  197        1.562   3.452   0.000   5.014
  198        1.562   3.450   0.000   5.011
  199        1.556   3.517   0.000   5.074
  200        1.556   3.514   0.000   5.070
  201        1.557   3.517   0.000   5.074
  202        1.556   3.516   0.000   5.072
  203        1.557   3.517   0.000   5.074
  204        1.556   3.516   0.000   5.073
  205        1.556   3.517   0.000   5.073
  206        1.557   3.517   0.000   5.073
  207        1.558   3.520   0.000   5.077
  208        1.557   3.518   0.000   5.076
  209        1.557   3.518   0.000   5.076
  210        1.558   3.521   0.000   5.079
  211        1.558   3.521   0.000   5.079
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.080
  214        1.558   3.520   0.000   5.078
  215        1.570   3.475   0.000   5.045
  216        1.557   3.519   0.000   5.077
  217        1.570   3.476   0.000   5.046
  218        1.557   3.521   0.000   5.079
  219        1.557   3.521   0.000   5.079
  220        1.557   3.522   0.000   5.079
  221        1.557   3.523   0.000   5.080
  222        1.557   3.521   0.000   5.078
  223        1.556   3.516   0.000   5.072
  224        1.556   3.515   0.000   5.071
  225        1.556   3.516   0.000   5.073
  226        1.556   3.515   0.000   5.071
  227        1.556   3.514   0.000   5.070
  228        1.556   3.514   0.000   5.070
  229        1.556   3.514   0.000   5.070
  230        1.556   3.515   0.000   5.071
  231        1.556   3.517   0.000   5.073
  232        1.557   3.518   0.000   5.074
  233        1.557   3.518   0.000   5.075
  234        1.556   3.517   0.000   5.073
  235        1.569   3.475   0.000   5.044
  236        1.556   3.516   0.000   5.072
  237        1.569   3.476   0.000   5.045
  238        1.557   3.518   0.000   5.074
  239        1.570   3.446   0.000   5.016
  240        1.563   3.453   0.000   5.016
  241        1.563   3.453   0.000   5.017
  242        1.571   3.446   0.000   5.017
  243        1.564   3.454   0.000   5.017
  244        1.571   3.447   0.000   5.018
  245        1.570   3.447   0.000   5.018
  246        1.563   3.455   0.000   5.018
  247        1.557   3.524   0.000   5.081
  248        1.557   3.523   0.000   5.080
  249        1.557   3.525   0.000   5.082
  250        1.557   3.523   0.000   5.080
  251        1.558   3.524   0.000   5.082
  252        1.557   3.522   0.000   5.079
  253        1.557   3.524   0.000   5.081
  254        1.557   3.523   0.000   5.080
  255        1.567   3.445   0.000   5.013
  256        1.561   3.451   0.000   5.013
  257        1.561   3.452   0.000   5.014
  258        1.567   3.445   0.000   5.012
  259        1.561   3.453   0.000   5.014
  260        1.567   3.445   0.000   5.012
  261        1.567   3.449   0.000   5.016
  262        1.561   3.452   0.000   5.014
  263        1.556   3.518   0.000   5.074
  264        1.556   3.517   0.000   5.073
  265        1.556   3.518   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.073
  268        1.557   3.518   0.000   5.075
  269        1.557   3.518   0.000   5.075
  270        1.557   3.518   0.000   5.074
  271        1.557   3.523   0.000   5.080
  272        1.557   3.523   0.000   5.079
  273        1.557   3.521   0.000   5.078
  274        1.557   3.523   0.000   5.080
  275        1.557   3.522   0.000   5.079
  276        1.557   3.523   0.000   5.080
  277        1.557   3.523   0.000   5.079
  278        1.557   3.522   0.000   5.079
  279        1.562   3.448   0.000   5.010
  280        1.557   3.454   0.000   5.011
  281        1.557   3.454   0.000   5.011
  282        1.562   3.448   0.000   5.010
  283        1.557   3.455   0.000   5.012
  284        1.562   3.449   0.000   5.011
  285        1.563   3.450   0.000   5.013
  286        1.557   3.456   0.000   5.013
  287        1.568   3.439   0.000   5.007
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.440   0.000   5.008
  291        1.567   3.439   0.000   5.006
  292        1.568   3.440   0.000   5.008
  293        1.567   3.439   0.000   5.006
  294        1.568   3.440   0.000   5.008
  295        1.556   3.511   0.000   5.067
  296        1.557   3.512   0.000   5.069
  297        1.556   3.511   0.000   5.067
  298        1.557   3.513   0.000   5.070
  299        1.557   3.512   0.000   5.069
  300        1.557   3.513   0.000   5.070
  301        1.557   3.512   0.000   5.069
  302        1.557   3.513   0.000   5.070
  303        1.557   3.521   0.000   5.078
  304        1.557   3.522   0.000   5.079
  305        1.557   3.521   0.000   5.077
  306        1.557   3.523   0.000   5.080
  307        1.557   3.525   0.000   5.082
  308        1.557   3.523   0.000   5.081
  309        1.557   3.526   0.000   5.083
  310        1.557   3.522   0.000   5.079
  311        1.557   3.453   0.000   5.009
  312        1.557   3.451   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.010
  315        1.557   3.452   0.000   5.009
  316        1.557   3.453   0.000   5.009
  317        1.557   3.455   0.000   5.011
  318        1.557   3.452   0.000   5.008
  319        1.568   3.444   0.000   5.012
  320        1.569   3.441   0.000   5.010
  321        1.568   3.446   0.000   5.014
  322        1.568   3.441   0.000   5.010
  323        1.569   3.441   0.000   5.010
  324        1.568   3.442   0.000   5.010
  325        1.568   3.442   0.000   5.010
  326        1.569   3.442   0.000   5.011
  327        1.557   3.512   0.000   5.069
  328        1.557   3.510   0.000   5.067
  329        1.557   3.513   0.000   5.070
  330        1.557   3.510   0.000   5.067
  331        1.557   3.512   0.000   5.070
  332        1.557   3.513   0.000   5.070
  333        1.557   3.512   0.000   5.069
  334        1.557   3.514   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.522   0.000   5.080
  337        1.570   3.480   0.000   5.050
  338        1.557   3.522   0.000   5.080
  339        1.557   3.523   0.000   5.080
  340        1.557   3.522   0.000   5.079
  341        1.557   3.523   0.000   5.080
  342        1.557   3.523   0.000   5.080
  343        1.552   3.512   0.000   5.063
  344        1.552   3.510   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.063
  347        1.552   3.511   0.000   5.062
  348        1.551   3.511   0.000   5.062
  349        1.552   3.513   0.000   5.065
  350        1.552   3.513   0.000   5.065
  351        1.557   3.510   0.000   5.067
  352        1.556   3.507   0.000   5.064
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.509   0.000   5.067
  357        1.557   3.510   0.000   5.068
  358        1.557   3.509   0.000   5.067
  359        1.557   3.512   0.000   5.069
  360        1.557   3.513   0.000   5.070
  361        1.557   3.513   0.000   5.070
  362        1.557   3.512   0.000   5.069
  363        1.569   3.470   0.000   5.039
  364        1.557   3.512   0.000   5.069
  365        1.569   3.470   0.000   5.040
  366        1.557   3.513   0.000   5.070
  367        2.262   6.289   2.006  10.557
  368        2.262   6.290   2.009  10.561
--------------------------------------------------
tot        475.4911538.309 393.3202407.119
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.001  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.003
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.000  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.002
   19        0.000   0.000   0.001   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.002
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.001   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.005
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.000  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.009  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.009  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.713   3.796
   66        0.014   0.069   3.720   3.804
   67        0.014   0.070   3.715   3.799
   68        0.014   0.070   3.716   3.799
   69        0.014   0.070   3.716   3.799
   70        0.016   0.066   3.648   3.730
   71        0.014   0.070   3.712   3.796
   72        0.016   0.067   3.647   3.729
   73        0.019   0.071   3.725   3.815
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.666   3.750
   76        0.017   0.076   3.814   3.907
   77        0.015   0.071   3.736   3.822
   78        0.017   0.076   3.818   3.911
   79        0.017   0.076   3.814   3.907
   80        0.015   0.071   3.737   3.823
   81        0.016   0.068   3.675   3.759
   82        0.014   0.070   3.730   3.815
   83        0.014   0.070   3.731   3.815
   84        0.014   0.071   3.731   3.815
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.627   3.705
   87        0.012   0.066   3.630   3.708
   88        0.016   0.073   3.720   3.809
   89        0.012   0.066   3.620   3.698
   90        0.016   0.073   3.718   3.807
   91        0.015   0.073   3.710   3.798
   92        0.012   0.066   3.625   3.703
   93        0.015   0.068   3.619   3.702
   94        0.015   0.068   3.613   3.696
   95        0.016   0.066   3.570   3.651
   96        0.015   0.068   3.610   3.693
   97       -0.017  -0.078  -3.822  -3.917
   98       -0.020  -0.073  -3.766  -3.859
   99       -0.017  -0.078  -3.822  -3.918
  100       -0.019  -0.074  -3.741  -3.834
  101       -0.017  -0.078  -3.822  -3.918
  102       -0.017  -0.078  -3.821  -3.916
  103       -0.017  -0.078  -3.819  -3.915
  104       -0.017  -0.078  -3.821  -3.917
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.068  -3.687  -3.772
  107       -0.014  -0.070  -3.725  -3.809
  108       -0.014  -0.070  -3.724  -3.808
  109       -0.015  -0.070  -3.718  -3.803
  110       -0.019  -0.076  -3.812  -3.907
  111       -0.019  -0.077  -3.813  -3.909
  112       -0.015  -0.070  -3.715  -3.801
  113       -0.019  -0.076  -3.794  -3.889
  114       -0.015  -0.070  -3.713  -3.798
  115       -0.015  -0.071  -3.715  -3.801
  116       -0.019  -0.077  -3.812  -3.908
  117       -0.015  -0.067  -3.605  -3.688
  118       -0.015  -0.067  -3.625  -3.707
  119       -0.015  -0.068  -3.627  -3.710
  120       -0.015  -0.067  -3.595  -3.677
  121       -0.015  -0.068  -3.625  -3.709
  122       -0.015  -0.067  -3.598  -3.681
  123       -0.015  -0.067  -3.594  -3.676
  124       -0.015  -0.068  -3.615  -3.699
  125       -0.012  -0.063  -3.551  -3.627
  126       -0.012  -0.063  -3.553  -3.629
  127       -0.012  -0.063  -3.551  -3.627
  128       -0.013  -0.063  -3.527  -3.603
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.001
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.001   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.001
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.001
  151        0.001   0.001   0.000   0.001
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.001
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.013   0.000   0.013
  176       -0.000   0.013   0.000   0.013
  177        0.000   0.020   0.000   0.020
  178       -0.000   0.007   0.000   0.007
  179       -0.000   0.017   0.000   0.016
  180       -0.000   0.010   0.000   0.010
  181       -0.001   0.011   0.000   0.011
  182       -0.000   0.019   0.000   0.019
  183       -0.006  -0.161   0.000  -0.167
  184       -0.007  -0.170   0.000  -0.177
  185       -0.006  -0.161   0.000  -0.167
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.168   0.000  -0.175
  188       -0.007  -0.169   0.000  -0.176
  189       -0.007  -0.168   0.000  -0.175
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.317
  192       -0.012  -0.304   0.000  -0.316
  193       -0.013  -0.308   0.000  -0.321
  194       -0.012  -0.300   0.000  -0.312
  195       -0.013  -0.308   0.000  -0.321
  196       -0.012  -0.307   0.000  -0.319
  197       -0.012  -0.304   0.000  -0.317
  198       -0.012  -0.311   0.000  -0.323
  199        0.007   0.158   0.000   0.165
  200        0.007   0.160   0.000   0.167
  201        0.007   0.161   0.000   0.168
  202        0.007   0.158   0.000   0.165
  203        0.007   0.161   0.000   0.168
  204        0.006   0.156   0.000   0.162
  205        0.007   0.158   0.000   0.165
  206        0.006   0.160   0.000   0.167
  207        0.007   0.168   0.000   0.175
  208        0.007   0.164   0.000   0.170
  209        0.006   0.165   0.000   0.171
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.176   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.165   0.000   0.171
  215        0.006   0.096   0.000   0.102
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.091   0.000  -0.096
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.152   0.000  -0.159
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.154   0.000  -0.161
  224        0.006   0.150   0.000   0.156
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.154   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.152   0.000  -0.159
  229       -0.007  -0.161   0.000  -0.167
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.159
  232        0.006   0.160   0.000   0.166
  233        0.006   0.158   0.000   0.164
  234        0.006   0.153   0.000   0.159
  235        0.006   0.091   0.000   0.097
  236        0.006   0.154   0.000   0.160
  237        0.006   0.090   0.000   0.096
  238        0.006   0.160   0.000   0.166
  239       -0.000  -0.006   0.000  -0.007
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242       -0.000  -0.004   0.000  -0.004
  243       -0.013  -0.318   0.000  -0.331
  244       -0.000  -0.005   0.000  -0.005
  245       -0.000  -0.006   0.000  -0.006
  246       -0.013  -0.319   0.000  -0.332
  247        0.007   0.154   0.000   0.161
  248        0.006   0.152   0.000   0.158
  249        0.006   0.148   0.000   0.154
  250        0.007   0.160   0.000   0.166
  251        0.006   0.155   0.000   0.161
  252        0.007   0.160   0.000   0.167
  253        0.007   0.160   0.000   0.167
  254        0.006   0.153   0.000   0.160
  255        0.000   0.008   0.000   0.008
  256        0.012   0.304   0.000   0.316
  257        0.012   0.303   0.000   0.316
  258        0.000   0.004   0.000   0.004
  259        0.012   0.292   0.000   0.304
  260        0.000   0.000   0.000   0.001
  261        0.000   0.004   0.000   0.005
  262        0.012   0.303   0.000   0.315
  263       -0.007  -0.159   0.000  -0.166
  264       -0.006  -0.151   0.000  -0.157
  265       -0.006  -0.148   0.000  -0.154
  266       -0.007  -0.161   0.000  -0.168
  267       -0.006  -0.151   0.000  -0.158
  268       -0.007  -0.163   0.000  -0.170
  269       -0.007  -0.160   0.000  -0.167
  270       -0.006  -0.154   0.000  -0.160
  271        0.007   0.160   0.000   0.166
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.154   0.000  -0.161
  276        0.007   0.159   0.000   0.166
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.155   0.000  -0.161
  279        0.001   0.023   0.000   0.024
  280        0.013   0.305   0.000   0.318
  281        0.013   0.305   0.000   0.318
  282        0.001   0.024   0.000   0.025
  283        0.012   0.295   0.000   0.306
  284        0.001   0.025   0.000   0.026
  285        0.000   0.028   0.000   0.028
  286        0.013   0.301   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.014   0.000   0.014
  289        0.000   0.013   0.000   0.013
  290       -0.001  -0.006   0.000  -0.007
  291       -0.000   0.020   0.000   0.020
  292       -0.001  -0.012   0.000  -0.012
  293       -0.001  -0.040   0.000  -0.041
  294        0.000   0.016   0.000   0.016
  295        0.005   0.142   0.000   0.147
  296        0.006   0.157   0.000   0.164
  297        0.006   0.149   0.000   0.154
  298        0.006   0.160   0.000   0.166
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.159   0.000   0.165
  302        0.006   0.157   0.000   0.163
  303        0.006   0.153   0.000   0.159
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.152   0.000   0.158
  307        0.006   0.144   0.000   0.150
  308        0.006   0.151   0.000   0.157
  309        0.006   0.147   0.000   0.153
  310        0.006   0.147   0.000   0.153
  311       -0.012  -0.297   0.000  -0.309
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.292   0.000  -0.304
  317       -0.012  -0.294   0.000  -0.306
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.004   0.000   0.004
  320        0.001   0.012   0.000   0.013
  321        0.001   0.018   0.000   0.019
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.009   0.000   0.010
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.003   0.000  -0.003
  326        0.001   0.013   0.000   0.014
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.157   0.000  -0.164
  329       -0.007  -0.162   0.000  -0.168
  330       -0.006  -0.148   0.000  -0.154
  331       -0.006  -0.161   0.000  -0.167
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.161   0.000  -0.167
  335       -0.006  -0.082   0.000  -0.088
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.163
  339       -0.007  -0.162   0.000  -0.169
  340       -0.006  -0.157   0.000  -0.163
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.162   0.000  -0.169
  343        0.005   0.138   0.000   0.144
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.156
  346        0.005   0.138   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.138   0.000   0.143
  349        0.005   0.135   0.000   0.140
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.162   0.000  -0.168
  353       -0.007  -0.165   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.168   0.000  -0.175
  356       -0.007  -0.168   0.000  -0.174
  357       -0.007  -0.166   0.000  -0.172
  358       -0.007  -0.169   0.000  -0.176
  359        0.007   0.158   0.000   0.165
  360        0.007   0.160   0.000   0.166
  361        0.007   0.158   0.000   0.165
  362        0.007   0.159   0.000   0.166
  363        0.006   0.093   0.000   0.098
  364        0.007   0.159   0.000   0.166
  365        0.006   0.087   0.000   0.093
  366        0.007   0.159   0.000   0.166
  367        0.002   0.005   0.046   0.053
  368       -0.000  -0.000  -0.003  -0.003
--------------------------------------------------
tot         -0.001   0.014  -0.154  -0.141
 
    FORLOC:  cpu time    0.4729: real time    0.4729
    FORNL :  cpu time  764.8277: real time  764.6069
    STRESS:  cpu time  911.4844: real time  911.2468
    FORCOR:  cpu time    1.3128: real time    1.3187
    OFIELD:  cpu time    0.0020: real time    0.0024

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9108.48133  9108.48133  9108.48133
  Ewald  -56396.26619-56534.81009-57142.78461  -737.01774  -488.24899  -725.71100
  Hartree 41584.79406 41514.79338 40976.55819  -423.52859  -401.49447  -496.90034
  E(xc)  -15303.80745-15304.83423-15304.27044    -1.13031    -0.60209    -0.99553
  Local  -27327.71036-27118.22382-25986.70144  1150.41707   894.73361  1219.83179
  n-local -8773.52661 -8777.66201 -8774.05050     0.45276     3.13184     1.83641
  augment 12414.94430 12412.23610 12419.89565     1.01563    -1.66164    -1.62366
  Kinetic 44692.56665 44699.46163 44702.01221     9.86083    -6.23071     3.32076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.52426    -0.55772    -0.85961     0.06966    -0.37245    -0.24156
  in kB      -0.14470    -0.15394    -0.23727     0.01923    -0.10280    -0.06668
  external pressure =       -0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5804.66
      direct lattice vectors                 reciprocal lattice vectors
    17.986242878 -0.077008243 -0.101260572     0.055600864  0.000242012  0.000316019
    -0.077295382 17.933829218 -0.134532051     0.000241117  0.055764723  0.000419117
    -0.101704884 -0.134825180 17.997381713     0.000314635  0.000418208  0.055568549

  length of vectors
    17.986692771 17.934500379 17.998174080     0.055602288  0.055766819  0.055571013


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.622E+02 0.106E+03   -.157E+03 -.616E+02 -.105E+03   -.214E+01 -.672E+00 -.420E+00
   0.155E+03 0.543E+02 0.980E+02   -.154E+03 -.540E+02 -.960E+02   -.189E+01 -.346E+00 -.207E+01
   0.155E+03 0.591E+02 0.110E+03   -.153E+03 -.587E+02 -.108E+03   -.174E+01 -.428E+00 -.207E+01
   0.159E+03 0.661E+02 0.932E+02   -.157E+03 -.653E+02 -.927E+02   -.221E+01 -.776E+00 -.438E+00
   0.148E+03 0.551E+02 0.127E+03   -.146E+03 -.550E+02 -.125E+03   -.175E+01 -.959E-01 -.239E+01
   0.154E+03 0.682E+02 0.726E+02   -.151E+03 -.674E+02 -.719E+02   -.252E+01 -.859E+00 -.728E+00
   0.152E+03 0.644E+02 0.123E+03   -.150E+03 -.640E+02 -.123E+03   -.219E+01 -.523E+00 -.471E+00
   0.148E+03 0.690E+02 0.735E+02   -.146E+03 -.684E+02 -.712E+02   -.202E+01 -.629E+00 -.232E+01
   -.757E+02 -.634E+02 0.158E+03   0.743E+02 0.618E+02 -.156E+03   0.141E+01 0.164E+01 -.237E+01
   -.716E+02 -.673E+02 0.959E+02   0.701E+02 0.658E+02 -.934E+02   0.157E+01 0.177E+01 -.241E+01
   -.775E+02 -.677E+02 0.155E+03   0.761E+02 0.661E+02 -.153E+03   0.147E+01 0.160E+01 -.223E+01
   -.746E+02 -.842E+02 0.985E+02   0.731E+02 0.823E+02 -.960E+02   0.150E+01 0.182E+01 -.253E+01
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   0.204E+03 0.315E+01 -.217E+02   -.211E+03 -.316E+01 0.225E+02   0.700E+01 -.117E+00 -.750E+00
   0.203E+03 0.214E+01 -.106E+02   -.211E+03 -.173E+01 0.113E+02   0.706E+01 -.434E+00 -.718E+00
   0.207E+03 0.825E+01 -.237E+02   -.214E+03 -.795E+01 0.243E+02   0.681E+01 -.308E+00 -.654E+00
   0.189E+03 0.176E+01 -.732E+01   -.196E+03 -.146E+01 0.812E+01   0.692E+01 -.334E+00 -.824E+00
   0.187E+03 0.773E+01 -.291E+02   -.193E+03 -.755E+01 0.296E+02   0.661E+01 -.214E+00 -.546E+00
   0.192E+03 0.497E+01 -.671E+01   -.198E+03 -.477E+01 0.757E+01   0.687E+01 -.354E+00 -.783E+00
   0.185E+03 0.930E+01 -.306E+02   -.192E+03 -.909E+01 0.312E+02   0.684E+01 -.216E+00 -.687E+00
   -.253E+03 0.102E+01 0.217E+02   0.263E+03 -.707E-01 -.219E+02   -.104E+02 -.109E+01 0.962E-01
   -.273E+03 0.173E+01 0.377E+02   0.284E+03 -.791E+00 -.379E+02   -.107E+02 -.915E+00 0.186E+00
   -.251E+03 0.874E+01 0.245E+02   0.261E+03 -.763E+01 -.247E+02   -.103E+02 -.107E+01 0.189E+00
   -.273E+03 0.378E+01 0.378E+02   0.284E+03 -.281E+01 -.380E+02   -.109E+02 -.938E+00 0.245E+00
   -.291E+03 0.430E+01 0.287E+02   0.302E+03 -.339E+01 -.290E+02   -.107E+02 -.916E+00 0.195E+00
   -.282E+03 0.183E+01 0.356E+02   0.293E+03 -.823E+00 -.358E+02   -.108E+02 -.969E+00 0.259E+00
   -.294E+03 0.417E+01 0.292E+02   0.305E+03 -.306E+01 -.296E+02   -.109E+02 -.108E+01 0.296E+00
   -.283E+03 0.424E+01 0.356E+02   0.294E+03 -.321E+01 -.355E+02   -.108E+02 -.917E+00 0.118E+00
   -.135E+03 0.158E+03 0.102E+03   0.147E+03 -.157E+03 -.986E+02   -.111E+02 -.137E+01 -.326E+01
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   -.132E+03 0.147E+03 0.807E+02   0.143E+03 -.145E+03 -.774E+02   -.111E+02 -.152E+01 -.337E+01
   -.149E+03 0.158E+03 0.972E+02   0.160E+03 -.157E+03 -.936E+02   -.111E+02 -.143E+01 -.344E+01
   -.157E+03 0.155E+03 0.865E+02   0.168E+03 -.153E+03 -.833E+02   -.112E+02 -.170E+01 -.326E+01
   -.152E+03 0.154E+03 0.101E+03   0.163E+03 -.153E+03 -.975E+02   -.113E+02 -.139E+01 -.326E+01
   -.153E+03 0.153E+03 0.836E+02   0.164E+03 -.151E+03 -.802E+02   -.110E+02 -.169E+01 -.347E+01
   0.501E+02 0.169E+03 0.724E+01   -.539E+02 -.178E+03 -.625E+01   0.407E+01 0.850E+01 -.130E+01
   -.940E+02 0.672E+02 0.148E+03   0.901E+02 -.767E+02 -.148E+03   0.391E+01 0.946E+01 -.325E+00
   0.511E+02 0.168E+03 0.920E+01   -.553E+02 -.176E+03 -.789E+01   0.432E+01 0.857E+01 -.135E+01
   -.958E+02 0.679E+02 0.148E+03   0.919E+02 -.773E+02 -.147E+03   0.386E+01 0.941E+01 -.234E+00
   -.105E+03 0.668E+02 0.140E+03   0.101E+03 -.763E+02 -.140E+03   0.401E+01 0.945E+01 -.293E+00
   -.101E+03 0.686E+02 0.144E+03   0.975E+02 -.780E+02 -.144E+03   0.391E+01 0.947E+01 -.212E+00
   -.107E+03 0.674E+02 0.140E+03   0.103E+03 -.768E+02 -.140E+03   0.395E+01 0.939E+01 -.128E+00
   -.101E+03 0.659E+02 0.145E+03   0.970E+02 -.754E+02 -.144E+03   0.393E+01 0.944E+01 -.302E+00
   0.128E+03 0.570E+02 -.106E+03   -.125E+03 -.659E+02 0.105E+03   -.302E+01 0.886E+01 0.100E+01
   0.126E+03 0.573E+02 -.117E+03   -.123E+03 -.663E+02 0.116E+03   -.288E+01 0.902E+01 0.107E+01
   0.128E+03 0.577E+02 -.108E+03   -.126E+03 -.667E+02 0.107E+03   -.288E+01 0.900E+01 0.980E+00
   0.129E+03 0.575E+02 -.115E+03   -.126E+03 -.664E+02 0.113E+03   -.299E+01 0.880E+01 0.107E+01
   0.124E+03 0.590E+02 -.947E+02   -.121E+03 -.681E+02 0.936E+02   -.302E+01 0.911E+01 0.108E+01
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   0.126E+03 0.650E+02 -.148E+03   -.124E+03 -.741E+02 0.147E+03   -.202E+01 0.906E+01 0.106E+01
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   -.106E+03 -.117E+03 -.106E+03   0.104E+03 0.129E+03 0.105E+03   0.201E+01 -.114E+02 0.107E+01
   -.109E+03 -.118E+03 -.116E+03   0.107E+03 0.130E+03 0.115E+03   0.192E+01 -.112E+02 0.104E+01
   -.107E+03 -.119E+03 -.104E+03   0.105E+03 0.131E+03 0.103E+03   0.198E+01 -.112E+02 0.113E+01
   -.107E+03 -.119E+03 -.115E+03   0.105E+03 0.131E+03 0.114E+03   0.200E+01 -.114E+02 0.108E+01
   0.117E+03 -.119E+03 0.116E+03   -.114E+03 0.130E+03 -.114E+03   -.302E+01 -.110E+02 -.115E+01
   0.115E+03 -.118E+03 0.123E+03   -.112E+03 0.129E+03 -.122E+03   -.305E+01 -.110E+02 -.111E+01
   0.120E+03 -.118E+03 0.116E+03   -.117E+03 0.129E+03 -.115E+03   -.308E+01 -.110E+02 -.117E+01
   0.117E+03 -.120E+03 0.121E+03   -.114E+03 0.131E+03 -.120E+03   -.301E+01 -.110E+02 -.109E+01
   -.241E+02 -.219E+03 -.150E+02   0.276E+02 0.229E+03 0.168E+02   -.341E+01 -.101E+02 -.186E+01
   0.116E+03 -.118E+03 0.125E+03   -.113E+03 0.129E+03 -.123E+03   -.300E+01 -.110E+02 -.111E+01
   -.252E+02 -.226E+03 -.162E+02   0.286E+02 0.236E+03 0.182E+02   -.333E+01 -.101E+02 -.201E+01
   0.115E+03 -.119E+03 0.124E+03   -.112E+03 0.130E+03 -.123E+03   -.308E+01 -.110E+02 -.119E+01
   0.362E+02 -.280E+02 -.427E+01   -.360E+02 0.282E+02 0.404E+01   0.124E+00 -.793E-01 -.787E-01
   0.334E+02 -.367E+02 0.103E+01   -.335E+02 0.367E+02 -.101E+01   0.171E+00 -.864E-01 -.109E+00
 -----------------------------------------------------------------------------------------------
   0.657E+02 0.309E+02 0.281E+02   -.244E-11 -.247E-11 -.237E-11   -.656E+02 -.312E+02 -.284E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34413      1.40415      1.35832        -0.034572     -0.005555     -0.013025
      1.28221      1.33390     10.36995        -0.098852     -0.035789      0.009908
      1.30068     10.37221      1.29333        -0.078356      0.000699      0.001421
      1.25283     10.30413     10.29698        -0.050524      0.019649      0.003476
     10.34295      1.35888      1.29342         0.028145     -0.001429     -0.003094
     10.29872      1.29380     10.32606         0.060452     -0.049664      0.023728
     10.30260     10.32814      1.22182         0.267744     -0.069053      0.070517
     10.24981     10.26620     10.25851         0.065846      0.020419     -0.021640
      7.64094      7.65210      1.27237         0.089725      0.061329      0.005467
      7.60057      7.59197     10.31609         0.103266      0.220045      0.089748
      7.60818     16.62018      1.20740         0.032725     -0.030737     -0.020352
      7.55637     16.53958     10.24428         0.049601     -0.083445      0.033004
     16.64484      7.61382      1.24029        -0.191896      0.102413      0.035547
     16.59159      7.54259     10.24843        -0.044668      0.044621      0.004830
     16.60291     16.56998      1.17245        -0.046684     -0.053455     -0.011220
     16.55944     16.50849     10.18134        -0.014336     -0.032967      0.008445
      7.66263      1.22604      7.60917         0.090538     -0.222764     -0.102857
      7.64862      1.22827     16.60600         0.022874     -0.002146      0.029089
      7.63401     10.19713      7.54559         0.055767      0.029343     -0.072175
      7.60707     10.19502     16.53948         0.056343      0.015483      0.054216
     16.69709      1.25677      7.55429        -0.042984     -0.008176     -0.030606
     16.63866      1.18958     16.55708        -0.038083      0.000079      0.034358
     16.65142     10.22401      7.48978        -0.076465      0.016988     -0.050579
     16.60510     10.15506     16.48711        -0.149647      0.025601      0.098538
      1.33675      7.60387      7.68791        -0.076225      0.052817     -0.034245
      1.28910      7.53281     16.68886        -0.055118      0.028990      0.043634
      1.29525     16.56325      7.61931        -0.055092     -0.065671     -0.016376
      1.25571     16.49934     16.62240        -0.029802     -0.036303      0.038766
     10.37127      7.63954      7.64466         0.160101      0.131988     -0.131346
     10.29362      7.49646     16.64110         0.121711      0.076318      0.121011
     10.33591     16.59794      7.58171         0.086095     -0.031780     -0.025466
     10.24908     16.45622     16.56948         0.047386     -0.053960      0.038439
      5.71640      5.79795      5.77637        -0.035139      0.146125     -0.243020
      5.73016      5.71421     14.78840         0.016151      0.049123      0.081077
      5.66560     14.76361      5.71233        -0.002957     -0.022717     -0.059581
      5.69628     14.67019     14.72339         0.018713     -0.032926      0.034595
     14.78089      5.74659      5.73124        -0.032093      0.108963     -0.100068
     14.72927      5.66907     14.74095        -0.010691      0.060520      0.062214
     14.74808     14.70124      5.66956        -0.006760     -0.058558     -0.047948
     14.68594     14.63847     14.66793        -0.001209     -0.056842      0.056521
      3.04951      3.11951      5.77681        -0.112332      0.007648     -0.138965
      3.00562      3.05667     14.78119        -0.042664      0.030545      0.070116
      3.00996     12.09232      5.70856        -0.044220     -0.000729     -0.037819
      2.96982     12.02726     14.71460        -0.031515     -0.000762      0.040965
     12.13713      3.06449      5.71949         0.079717      0.031686     -0.060590
     12.01219      3.01883     14.73208         0.032526      0.033785      0.057927
     12.09638     12.03374      5.65469         0.051145     -0.162313     -0.109359
     11.97083     11.98871     14.66273         0.050797     -0.032396      0.134937
      3.11411      5.72580      3.02760        -0.034470      0.049532     -0.061664
      3.06730      5.66363     12.04849        -0.090926      0.054977      0.090120
      3.07581     14.69239      2.96698        -0.029818     -0.047198     -0.041897
      3.03212     14.61827     11.97357        -0.020413     -0.043964      0.029061
     12.13869      5.68839      2.98573         0.074244      0.241593     -0.057565
     12.08234      5.63066     12.00387         0.072740      0.059792      0.056840
     12.09954     14.64850      2.91294         0.055523     -0.109702     -0.054222
     12.03829     14.59416     11.94001         0.036451     -0.055275      0.036541
      5.80944      3.06237      3.13278         0.025161      0.025520     -0.074703
      5.76499      2.97626     12.16999        -0.016904     -0.070098      0.291040
      5.77065     12.02794      3.07554         0.046820     -0.014718     -0.017506
      5.72714     11.95741     12.09495         0.013180     -0.009216      0.075343
     14.81933      3.01577      3.09108         0.003602      0.046314     -0.027815
     14.76065      2.95544     12.09543         0.004642      0.027397      0.050280
     14.77899     11.99050      3.01978        -0.098995     -0.179757     -0.144911
     14.72098     11.91749     12.03569        -0.003777     -0.025829      0.046470
      2.07353      4.30478     17.94774        -0.060385      0.034985      0.002753
      2.11647      4.37554      8.94840        -0.287827      0.090326      0.008493
      2.03458     13.27111     17.87844        -0.069711     -0.030017     -0.004101
      2.08371     13.33938      8.88308        -0.072190     -0.015341     -0.005521
     11.07361      4.26885     17.89583         0.063463      0.096598      0.048672
     11.16405      4.31631      8.94435         0.217629      0.081805     -0.022517
     11.03583     13.22811     17.83043         0.150184     -0.173005      0.035816
     11.12241     13.27768      8.87617         0.066426     -0.032038     -0.033437
      8.93718      2.12604      4.31209         0.134969     -0.033024     -0.145311
      8.90913      2.08643     13.37057         0.089901     -0.039806      0.140388
      8.91143     11.08181      4.24352         0.239799     -0.115803     -0.090377
      8.85696     11.06798     13.30630         0.072428      0.004615      0.077250
     17.94310      2.11592      4.30721        -0.072811     -0.000766     -0.046008
     17.87993      2.06153     13.32268        -0.068702     -0.023386      0.051335
     17.88966     11.09620      4.24913        -0.121057     -0.042384     -0.075229
     17.85362     11.01920     13.24670        -0.060195     -0.004904      0.061980
      8.97422      6.67123      4.34951         0.228477      0.203268     -0.136011
      8.86028     15.51635     13.34618         0.068034     -0.058867      0.070396
     17.88090      6.51905     13.36016        -0.061138      0.050463      0.073004
     -0.09067     15.62531      4.38692        -0.060375     -0.050733     -0.042277
      4.44481      8.91261      6.65144        -0.046153      0.128006     -0.113106
      4.38804      8.84626     15.64402        -0.013838      0.048809      0.057922
      4.46590     -0.06069      6.69930        -0.061541     -0.148795     -0.135751
      4.44093     -0.13632     15.72495        -0.019852     -0.032376      0.047511
     13.44388      8.87272      6.58540        -0.056436      0.072184     -0.233990
     13.40042      8.79779     15.60921         0.005800      0.128267      0.245687
     13.42216     17.82156      6.53646         0.037492     -0.038578     -0.047837
     13.42438     -0.16468     15.66020         0.013995     -0.025951      0.042227
      2.04427     17.80119     13.31560        -0.076377     -0.043258      0.078665
      2.13202      8.90426      4.36985        -0.093729      0.053834     -0.066523
     11.10209     17.82397      4.25289         0.042854     -0.042166     -0.065344
     11.08789      8.80373     13.33185         0.081648      0.070312      0.113289
      6.74444      4.47355     -0.05760         0.052535      0.056353      0.016269
      6.65382      4.42082      8.99282         0.082883      0.071228      0.008672
      6.70689     13.43643     -0.12069         0.061373     -0.036207      0.030380
      6.61319     13.38491      8.92209         0.034963     -0.049737     -0.009907
     15.73609      4.43465     -0.10439        -0.059243      0.093743      0.043519
     15.68457      4.36704      8.89012        -0.033169      0.040846     -0.019448
     15.69384     13.39540     -0.17542        -0.139574     -0.155036      0.033950
     15.64607     13.32609      8.82846        -0.045786     -0.054615     -0.008158
      8.89928      6.55578     13.41356         0.120021      0.092360      0.155546
      8.92589     15.62220      4.28723         0.050004     -0.087346     -0.047676
     17.92884      6.58369      4.34739        -0.119632      0.088613     -0.070681
     17.84182     15.47835     13.28681        -0.043915     -0.040311      0.046484
      4.38836      8.91112      2.13748        -0.007019      0.042542     -0.035989
      4.34784      8.85695     11.13343        -0.058254      0.091320      0.061723
      4.36080     17.88368      2.05773        -0.019354     -0.042077     -0.034254
      4.29524     17.79576     11.08064        -0.063721     -0.165626      0.103469
     13.39932      8.88465      2.07548        -0.095571      0.143168     -0.035483
     13.33532      8.80824     11.08866         0.022375      0.064952     -0.010241
     13.34834     17.83284      2.01882         0.008501     -0.043903     -0.035027
     13.31178     17.77837     11.01245         0.031099     -0.037490      0.015958
      4.43093      2.18156     -0.03594        -0.022405      0.004828      0.022360
      4.36088      2.10000      8.96867        -0.324143     -0.252868      0.022344
      4.39193     11.14889     -0.10218        -0.014127      0.002987      0.034009
      4.33489     11.08339      8.89748        -0.073674      0.044970      0.026069
     13.42825      2.14345     -0.08534        -0.002670      0.032422      0.032166
     13.38408      2.07358      8.91452         0.050611     -0.005863     -0.001443
     13.38978     11.10722     -0.14922        -0.000833     -0.180988      0.242032
     13.33877     11.03893      8.84505        -0.005412     -0.013801     -0.045100
      2.15688     -0.02640      4.44752        -0.072266     -0.044175     -0.060956
      2.06898      8.88234     13.39339        -0.062701      0.042442      0.064072
     11.11228     -0.13013     13.41117         0.054610     -0.027331      0.064125
     11.13046      8.90627      4.32838         0.219104      0.027081     -0.244291
      6.67365      8.90307      4.38051         0.045972      0.020424     -0.026545
      6.62562      8.82752     13.39385         0.012710      0.013678      0.032839
      6.63352     17.86326      4.31352         0.037237      0.002984     -0.015672
      6.58892     17.78352     13.32523         0.010357     -0.017835      0.028480
     15.66757      8.85681      4.33207        -0.062584      0.027437     -0.057233
     15.61693      8.78641     13.33652        -0.009457      0.001686      0.032566
     15.63282     17.81665      4.26310         0.004630     -0.001999     -0.010524
     15.57783     17.75247     13.26963         0.005852     -0.019966      0.028262
     -0.01242      4.43177      2.18915         0.001000      0.016357     -0.003067
     -0.06777      4.36626     11.19356        -0.003600      0.014773      0.007670
     -0.05312     13.39898      2.11976        -0.019410     -0.008987     -0.013020
     -0.10314     13.32928     11.12541         0.004527     -0.008927      0.008709
      8.98422      4.39619      2.13046         0.037712      0.018682      0.003951
      8.93980      4.32676     11.15649         0.093709      0.008669      0.064551
      8.94815     13.35617      2.06565         0.041848     -0.021146      0.006456
      8.89651     13.29230     11.08223         0.028581     -0.006830      0.012584
      8.86656      4.33264     15.65395         0.028369      0.013418      0.024773
      8.82674     13.29832     15.58836         0.021827     -0.005789      0.020695
     17.90073      4.36142      6.59763        -0.013389      0.014183     -0.024913
     17.85203      4.29553     15.60388        -0.017988      0.015438      0.018799
     17.86306     13.32846      6.53578        -0.010706     -0.008319     -0.016901
     17.81472     13.25948     15.53425        -0.009033     -0.018062      0.013889
      4.42185      6.63427      8.90669        -0.054038      0.072250     -0.027178
      4.37472      6.56394     17.90297        -0.000308      0.014951     -0.014958
      4.38290     15.59596      8.83656        -0.017244     -0.029356     -0.010922
      4.33929     15.52214     17.83878         0.005228     -0.017858     -0.019277
     13.43490      6.59774      8.85720         0.019068      0.017983     -0.015589
     13.37436      6.52231     17.85592         0.017701      0.075068      0.037329
     13.39844     15.55197      8.79486         0.023478     -0.033553     -0.019026
     13.33319     15.48845     17.78387         0.008552     -0.036373     -0.008386
      0.15964      0.17497      0.15108        -0.034149     -0.012330      0.010308
      0.10095      0.10188      9.14158        -0.044394     -0.027268     -0.014596
      0.11704      9.13981      0.07451        -0.076962      0.017014      0.017658
      0.06508      9.07792      9.08346        -0.043791      0.016915     -0.010853
      9.15011      0.13067      0.08156         0.013005     -0.017423     -0.010338
      9.10727      0.06740      9.09943         0.033472     -0.056609     -0.001356
      9.11417      9.10391      0.02911         0.075775      0.023983      0.038668
      9.06545      9.04337      9.01964         0.043376      0.046202     -0.029998
      4.42016      4.42303      4.44322        -0.025472      0.030396     -0.075301
      4.39100      4.34948     13.45795        -0.021548      0.020181      0.071285
      4.39713     13.38594      4.37959        -0.008007     -0.013014     -0.022504
      4.33990     13.32059     13.38639        -0.003056     -0.016179      0.025274
     13.45397      4.37956      4.39500         0.010458      0.060841     -0.048189
     13.37754      4.31387     13.40134         0.010761      0.031546      0.033603
     13.39705     13.34567      4.32833         0.006169     -0.081978     -0.053278
     13.35011     13.27812     13.33393         0.012188     -0.029761      0.040506
      3.19189      3.18763      8.03561        -0.196216      0.023546     -0.083339
      3.15824      3.12979     17.04160        -0.028926      0.005832      0.034191
      3.17027     12.17297      7.96952        -0.033323     -0.009777     -0.017618
      3.11904     12.09425     16.96764        -0.027216     -0.025838      0.028712
     12.22097      3.16256      7.98199         0.011221      0.048383     -0.037853
     12.15496      3.08949     16.98456        -0.000978      0.016999      0.045384
     12.17018     12.12018      7.90481         0.031980     -0.056968     -0.029539
     12.11530     12.05517     16.92259         0.154184     -0.182230      0.168274
      5.60156      5.64253      8.02003        -0.269606      0.314150     -0.262116
      5.56378      5.58140     17.03282         0.011188      0.023979      0.022401
      5.56552     14.60858      7.95404        -0.018882     -0.034479     -0.039546
      5.52597     14.54005     16.96397         0.016604     -0.039137      0.023626
     14.60844      5.60872      7.97666        -0.019381      0.050171     -0.049521
     14.55701      5.53800     16.97942        -0.040423      0.060667      0.059780
     14.56650     14.56093      7.90878        -0.000151     -0.058164     -0.015543
     14.51403     14.50160     16.90942        -0.001562     -0.098138      0.052606
      5.66851      3.25646      0.92718         0.011509      0.030643     -0.001362
      5.59183      3.17458      9.94879        -0.209286     -0.223431      0.319302
      5.63253     12.21948      0.86396         0.013015     -0.012318      0.010855
      5.55239     12.15555      9.89144        -0.043318      0.014312      0.040658
     14.66073      3.21658      0.88095        -0.009880      0.045869      0.015162
     14.60803      3.15252      9.88382         0.006952      0.035894     -0.002038
     14.61962     12.18557      0.81682        -0.147361     -0.158435     -0.053838
     14.56807     12.11000      9.81569        -0.038568     -0.037601     -0.023205
      3.26557      5.74010      0.78818        -0.033024      0.040715     -0.010343
      3.20709      5.67776      9.78349        -0.137812      0.079412      0.034723
      3.22865     14.70022      0.71872        -0.031500     -0.022823     -0.011114
      3.17485     14.63971      9.72488        -0.045149     -0.010082     -0.016116
     12.26147      5.70009      0.73547         0.048474      0.136360      0.041777
     12.23181      5.64268      9.75521         0.053309      0.049925     -0.012473
     12.22402     14.66458      0.67244         0.019162     -0.063360     -0.007675
     12.19307     14.59570      9.68430         0.020502     -0.043818     -0.015266
      8.03457      3.31208      3.16589         0.050012      0.015972     -0.044163
      8.00049      3.21540     12.16858         0.070805     -0.048529      0.120563
      8.00748     12.26069      3.09908         0.084549     -0.069569      0.001131
      7.95082     12.18907     12.09397         0.036212     -0.009379      0.017603
     17.04162      3.24283      3.10605        -0.024121      0.007563     -0.030542
     16.97933      3.18309     12.11186        -0.019199      0.003537      0.016500
     16.99291     12.21883      3.03903        -0.064669     -0.044534     -0.050847
     16.94815     12.14268     12.04303        -0.014413     -0.021943      0.009618
      7.98729      5.58083      5.61086         0.066190      0.103923     -0.163343
      7.97311      5.49210     14.65997         0.032474      0.040698      0.057862
      7.94086     14.53568      5.54825         0.014058     -0.038036     -0.049540
      7.93066     14.45059     14.59039         0.019389     -0.015218      0.028657
     17.00995      5.51841      5.59876        -0.031382      0.055839     -0.048052
     16.95715      5.44897     14.60708        -0.019341      0.042994      0.031160
     16.97169     14.48169      5.53501        -0.025353     -0.024878     -0.026097
     16.92254     14.41622     14.53708        -0.036220     -0.029353      0.039152
      0.89112      5.58904      3.19755        -0.050994      0.020436     -0.022436
      0.83102      5.52182     12.20499        -0.043978      0.016374      0.040840
      0.84501     14.55343      3.13219        -0.028371     -0.045025     -0.014928
      0.80172     14.48688     12.13226        -0.015350     -0.040378      0.020755
      9.89552      5.54232      3.15130         0.086165      0.068189     -0.022809
      9.85024      5.48045     12.16151         0.075359      0.025252      0.063697
      9.86204     14.49949      3.08906         0.062004     -0.078336     -0.016740
      9.80012     14.44552     12.08750         0.029541     -0.047306      0.029247
      0.81855      3.25005      5.72812        -0.059439     -0.006574     -0.033627
      0.76379      3.18042     14.73883        -0.026570     -0.008882      0.030553
      0.77376     12.21540      5.66678        -0.054507     -0.027617     -0.019104
      0.73508     12.14878     14.66646        -0.043894     -0.015340      0.040123
      9.87531      3.20583      5.63349         0.085776      0.027560     -0.087001
      9.77338      3.14190     14.68807         0.030206     -0.005457      0.048940
      9.83378     12.15882      5.57480         0.079014     -0.051535     -0.075592
      9.72763     12.11065     14.61938         0.038454     -0.034097      0.045090
      3.24345      7.97212      3.23438        -0.029260      0.033422     -0.016946
      3.18166      7.86536     12.24705        -0.035867      0.038006      0.042307
      3.19879     16.89085      3.17449        -0.015505     -0.030743     -0.014391
      3.14687     16.86441     12.17836        -0.019730     -0.040604      0.033169
     12.23544      7.88389      3.19404         0.108311      0.286138     -0.085082
     12.18676      7.87523     12.18464         0.030017      0.055662      0.026375
     12.20725     16.89015      3.11696         0.022399     -0.032473     -0.004490
     12.14327     16.79212     12.12424        -0.001814     -0.036343      0.041807
      5.70492      8.01868      5.56731         0.029762      0.077408     -0.055411
      5.65445      7.95043     14.58147         0.014131      0.039840      0.068521
      5.66426     16.98390      5.50156         0.018499     -0.030077     -0.021816
      5.61375     16.90148     14.50921         0.015184     -0.017449      0.042057
     14.69500      7.97540      5.51684        -0.052457      0.080417     -0.085668
     14.64247      7.89972     14.51882        -0.033677      0.060763      0.082179
     14.66096     16.92920      5.44658         0.012374     -0.035217     -0.026350
     14.60710     16.87421     14.45720        -0.010516     -0.024175      0.054517
      3.23438      0.86926      5.67003        -0.056847     -0.033349     -0.058236
      3.18191      0.84354     14.68963        -0.019397     -0.014570      0.045915
      3.19534      9.88493      5.60877        -0.038745      0.027141     -0.036801
      3.14789      9.77393     14.61682        -0.026971      0.016422      0.033180
     12.23271      0.86036      5.64068        -0.005538     -0.020940     -0.030986
     12.18501      0.76517     14.63295         0.014701     -0.003615      0.046226
     12.19638      9.79693      5.56372        -0.087515     -0.093606     -0.218169
     12.14490      9.77932     14.57048         0.041074      0.016005      0.098108
      5.73254      0.82144      3.26425         0.007341     -0.007290     -0.028624
      5.68169      0.72644     12.26740         0.013248     -0.059673      0.064133
      5.69468      9.78494      3.19172         0.028283      0.012480     -0.012321
      5.64704      9.71549     12.20484         0.002403      0.028551      0.031442
     14.72542      0.76903      3.21228        -0.012275     -0.008706     -0.022489
     14.67628      0.71304     12.22091        -0.013638      0.010024      0.010375
     14.68154      9.75476      3.15538        -0.252701     -0.135213     -0.191852
     14.63762      9.67036     12.14528        -0.029029      0.013891      0.003265
      7.67176      7.72858      3.50068         0.079447      0.084703     -0.028464
      7.61592      7.63039     12.53688         0.028113      0.046352      0.077928
      7.61862     16.66837      3.44155         0.003656     -0.010089     -0.008491
      7.57839     16.59128     12.46188         0.024295     -0.046690      0.044308
     16.64668      7.65545      3.47150        -0.123327      0.072702     -0.039812
     16.60236      7.59273     12.47324        -0.023013      0.025880      0.025365
     16.61939     16.62522      3.39785        -0.022355     -0.029636     -0.008068
     16.56088     16.55326     12.40990        -0.017026     -0.036078      0.036111
      1.16973      1.18027      3.40714        -0.024773     -0.003842     -0.027721
      1.10102      1.09461     12.37146        -0.064892     -0.026390      0.035584
      1.11115     10.13313      3.29702        -0.070356     -0.019119     -0.049512
      1.07935     10.08284     12.34590        -0.023440      0.016029      0.018777
     10.14303      1.07850      3.28219        -0.027081     -0.065867     -0.066063
     10.11983      1.07202     12.36509         0.030494     -0.002400      0.047287
     10.13528     10.08664      3.26472         0.212318     -0.150498      0.026671
     10.06420     10.02846     12.25163         0.014886     -0.001205      0.028535
      1.12112      7.73944      5.38805        -0.046564      0.035589     -0.026517
      1.06235      7.68515     14.39641        -0.039450      0.047088      0.050266
      1.07816     16.71337      5.32420        -0.046989     -0.017254     -0.019232
      1.03402     16.63277     14.32789        -0.024905     -0.022630      0.031031
     10.11572      7.72172      5.35548         0.176525      0.217515     -0.165758
     10.07808      7.63513     14.34653         0.059916      0.043937      0.065252
     10.07933     16.66091      5.28678         0.036910     -0.026843     -0.017096
     10.02837     16.60697     14.27731         0.007149     -0.032706      0.049360
      7.71288      1.09599      5.34171         0.046507     -0.041819     -0.075338
      7.65228      1.04328     14.33011         0.009886     -0.006439      0.041886
      7.67477     10.07440      5.27120         0.083900      0.024574     -0.070153
      7.61713     10.01460     14.26860         0.020040      0.022710      0.036054
     16.69211      1.07336      5.27647        -0.032058      0.007045     -0.037870
     16.64359      1.00348     14.28376        -0.005878      0.018347      0.032457
     16.65239     10.04281      5.21576        -0.088933     -0.022644     -0.067043
     16.60031      9.97804     14.21102        -0.055029      0.010765      0.049761
      3.56922      7.59726      7.68126        -0.043888      0.046197     -0.075758
      3.51815      7.53319     16.68887        -0.011310      0.008075      0.010243
      3.52903     16.55084      7.60758        -0.016367     -0.073091     -0.061925
      3.48285     16.48854     16.62254        -0.005425     -0.034082     -0.006983
     12.57656      7.56309      7.63989         0.040593      0.063165     -0.097044
     12.51661      7.49055     16.64122         0.055574      0.061032      0.103030
     12.54132     16.51332      7.57473         0.025575     -0.046289     -0.036906
     12.47593     16.45727     16.56969         0.012967     -0.054920      0.020242
      3.34321      1.16016      1.18167        -0.024185     -0.027223     -0.018648
      3.28702      1.06581     10.17872        -0.134380     -0.121318      0.052743
      3.30965     10.12366      1.11041        -0.034591     -0.016822     -0.015911
      3.25088     10.05838     10.11314        -0.053542     -0.008251     -0.008930
     12.34856      1.11338      1.12275        -0.003797     -0.028909     -0.022166
     12.28857      1.04678     10.12347         0.000377     -0.038783     -0.024910
     12.29913     10.08764      1.06238         0.219809     -0.153994      0.080038
     12.24977     10.01302     10.04995         0.015759     -0.005992     -0.066109
      5.39264      1.11111      7.79343         0.001060     -0.143315     -0.131778
      5.36150      1.04438     16.80728         0.001629      0.020906      0.029718
      5.37154     10.08905      7.73838        -0.013649      0.038457     -0.034088
      5.31893     10.02128     16.72766        -0.000407      0.037470      0.019333
     14.41138      1.07630      7.75418         0.004875     -0.002025     -0.045236
     14.35045      1.01381     16.74160        -0.010006      0.038851      0.024056
     14.36243     10.05787      7.66707        -0.061431      0.033595     -0.078327
     14.32246      9.97259     16.69385        -0.128935      0.112384      0.217196
      5.36933      7.69910      1.06846         0.000706      0.026211     -0.000743
      5.32985      7.63913     10.05397        -0.026991      0.129407      0.030205
      5.33964     16.66464      0.99078         0.006566     -0.013279     -0.005244
      5.28213     16.58824     10.00164         0.010058     -0.083852     -0.010424
     14.37646      7.66160      1.01043        -0.206872      0.253471      0.169850
     14.32287      7.60589     10.01271        -0.005548      0.037407     -0.014603
     14.32898     16.62133      0.94968        -0.013090     -0.052997     -0.009997
     14.29161     16.56348      9.94088         0.030215     -0.035881     -0.016644
      7.72530      3.48193      7.66836         0.298692     -0.210535     -0.316920
      7.68465      3.44994     16.64229         0.007275      0.024337      0.039063
      7.68171     12.44336      7.60134         0.067343     -0.036542     -0.045939
      7.64403     12.41655     16.57782         0.025716     -0.016267      0.035413
     16.71940      3.47894      7.58651        -0.046825      0.019964     -0.024684
     16.66989      3.41155     16.59205        -0.044212      0.039480      0.040987
     16.67843     12.44577      7.52228        -0.044892     -0.020702     -0.024434
     16.63418     12.37570     16.52286        -0.090638     -0.015320      0.065380
      1.13523      3.44380      1.22452        -0.026728      0.019570     -0.009776
      1.07301      3.37945     10.21737        -0.075716      0.019329      0.013979
      1.09154     12.41466      1.14775        -0.059821     -0.022140     -0.000680
      1.04281     12.34271     10.15608        -0.031956     -0.008329      0.002370
     10.12632      3.40570      1.16414         0.025075      0.032003      0.000812
     10.07999      3.33363     10.17934         0.128279     -0.006066      0.023983
     10.09253     12.36594      1.10576         0.071954     -0.075500      0.011987
     10.02739     12.30075     10.09554         0.032915     -0.007716     -0.008728
      7.88303      5.38695      1.14261         0.059130      0.042615      0.001923
      7.85159      5.31537     10.14435         0.346848      0.243407      0.301052
      7.84533     14.34700      1.08391         0.042754     -0.023124     -0.000173
      7.81052     14.27785     10.06845         0.049181     -0.011421      0.019258
     16.86951      5.34173      1.09937        -0.039141      0.053030      0.012502
     16.81394      5.27311     10.09660        -0.014953      0.033690      0.014639
     16.82845     14.30639      1.02697        -0.056992     -0.075902     -0.030679
     16.77781     14.23672     10.03225        -0.023877     -0.035050     -0.007189
      1.06801      5.34112      7.70410        -0.058662      0.042938     -0.049173
      1.02243      5.27054     16.70951        -0.019957      0.022741      0.012228
      1.03142     14.30414      7.64244        -0.022527     -0.028077     -0.027455
      0.98484     14.23850     16.63831        -0.019894     -0.032911      0.008984
     10.09829      5.34453      7.68544         0.142231      0.101024     -0.052437
     10.02220      5.23558     16.65686         0.053732      0.035532      0.027192
     10.04964     14.30706      7.62219         0.034372     -0.017304     -0.024960
      9.98205     14.19630     16.59323         0.060344     -0.055583      0.032588
      8.92722      4.40363      6.64126         0.313289      0.078565     -0.313998
      8.88271     13.36312      6.58048         0.068783     -0.059833     -0.083793
 -----------------------------------------------------------------------------------
    total drift:                                0.173323     -0.290771     -0.296465


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.25065582 eV

  energy  without entropy=    -2620.16078095  energy(sigma->0) =    -2620.20571839
 
 d Force = 0.1158652E-02[-0.945E-02, 0.118E-01]  d Energy = 0.9663681E-02-0.851E-02
 d Force = 0.3207258E+01[ 0.318E+01, 0.323E+01]  d Ewald  = 0.7103713E+01-0.390E+01


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


    POTLOK:  cpu time    0.9159: real time    0.9630


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.009664  1 .order   -0.001394   -0.012100    0.009312
  (g-gl).g = 0.170E-01      g.g   = 0.197E-01  gl.gl    = 0.334E-01
 g(Force)  = 0.188E-01   g(Stress)= 0.877E-03 ortho     = 0.453E-02
 gamma     =   0.50911
 trial     =   0.54973
 opt step  =   0.46948  (harmonic =   0.31065) maximal distance =0.00189311
 next E    = -2620.251310   (d E  =  -0.01032)


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


    WAVPRE:  cpu time    0.3839: real time    0.4307
    FEWALD:  cpu time    0.0230: real time    0.0244
    GENKIN:  cpu time    0.1000: real time    0.1004
    ORTHCH:  cpu time  124.0781: real time  126.9297
    CHARGE:  cpu time   12.8920: real time   12.9482
     LOOP+:  cpu time12305.1483: real time12613.8620


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


    POTLOK:  cpu time    0.8819: real time    0.8885
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  420.8990: real time  430.9245
    CORREC:  cpu time   89.4904: real time   90.7025
    CHARGE:  cpu time   12.6971: real time   12.7207
    --------------------------------------------
      LOOP:  cpu time  524.4543: real time  535.7257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1767152E-01  (-0.1084139E-01)
 number of electron    2881.9999760 magnetization      -0.0000015
 augmentation part      858.0252652 magnetization      -0.0984219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.39360719
  Ewald energy   TEWEN  =   -170069.31260079
  -Hartree energ DENC   =   -124075.84265457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.85097620
  PAW double counting   =    310285.27391921  -316680.69054867
  entropy T*S    EENTRO =        -0.08974307
  eigenvalues    EBANDS =    -40378.50597984
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.23290458 eV

  energy without entropy =    -2620.14316151  energy(sigma->0) =    -2620.18803305


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




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


    POTLOK:  cpu time    0.9009: real time    0.9054
    SETDIJ:  cpu time    0.0700: real time    0.0714
    TRIAL :  cpu time  421.3209: real time  431.2829
    CORREC:  cpu time   85.4170: real time   90.9669
    CHARGE:  cpu time   12.6931: real time   12.7158
    --------------------------------------------
      LOOP:  cpu time  520.4209: real time  535.9923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8352194E-02  (-0.1639332E-02)
 number of electron    2881.9999760 magnetization      -0.0000015
 augmentation part      858.0266853 magnetization      -0.0984175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.39360719
  Ewald energy   TEWEN  =   -170069.31260079
  -Hartree energ DENC   =   -124075.69148656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.85763825
  PAW double counting   =    310285.53015285  -316680.96139222
  entropy T*S    EENTRO =        -0.08985361
  eigenvalues    EBANDS =    -40378.65768399
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24125678 eV

  energy without entropy =    -2620.15140317  energy(sigma->0) =    -2620.19632997


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




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


    POTLOK:  cpu time    0.8769: real time    0.8851
    SETDIJ:  cpu time    0.0710: real time    0.0715
    TRIAL :  cpu time  423.8556: real time  431.4635
    CORREC:  cpu time   89.7794: real time   90.9261
    CHARGE:  cpu time   12.6471: real time   12.6977
    --------------------------------------------
      LOOP:  cpu time  527.2458: real time  536.0950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1580378E-02  (-0.3094525E-02)
 number of electron    2881.9999760 magnetization      -0.0000016
 augmentation part      858.0310791 magnetization      -0.0981333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.39360719
  Ewald energy   TEWEN  =   -170069.31260079
  -Hartree energ DENC   =   -124075.95768102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.86737859
  PAW double counting   =    310285.93269167  -316681.39493613
  entropy T*S    EENTRO =        -0.09003155
  eigenvalues    EBANDS =    -40378.37169462
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24283715 eV

  energy without entropy =    -2620.15280561  energy(sigma->0) =    -2620.19782138


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




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


    POTLOK:  cpu time    0.8819: real time    0.8876
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  420.8550: real time  431.4767
    CORREC:  cpu time   85.4170: real time   90.9469
    CHARGE:  cpu time   12.6511: real time   12.7004
    --------------------------------------------
      LOOP:  cpu time  519.8890: real time  536.1291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3062296E-02  (-0.1864427E-02)
 number of electron    2881.9999760 magnetization      -0.0000015
 augmentation part      858.0332308 magnetization      -0.0979730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.39360719
  Ewald energy   TEWEN  =   -170069.31260079
  -Hartree energ DENC   =   -124076.81524303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89799476
  PAW double counting   =    310287.09970041  -316682.65703951
  entropy T*S    EENTRO =        -0.08996155
  eigenvalues    EBANDS =    -40377.45253849
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24589945 eV

  energy without entropy =    -2620.15593790  energy(sigma->0) =    -2620.20091868


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




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


    POTLOK:  cpu time    0.8789: real time    0.8863
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  424.2785: real time  431.5942
    CORREC:  cpu time   85.5040: real time   90.8994
    CHARGE:  cpu time   12.6661: real time   12.7001
    --------------------------------------------
      LOOP:  cpu time  523.4204: real time  536.2106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794830E-02  (-0.4711281E-03)
 number of electron    2881.9999760 magnetization      -0.0000015
 augmentation part      858.0323705 magnetization      -0.0978369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.39360719
  Ewald energy   TEWEN  =   -170069.31260079
  -Hartree energ DENC   =   -124077.28163755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.91454857
  PAW double counting   =    310287.51870298  -316683.11625831
  entropy T*S    EENTRO =        -0.08975815
  eigenvalues    EBANDS =    -40376.96434638
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24769428 eV

  energy without entropy =    -2620.15793613  energy(sigma->0) =    -2620.20281520


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8887
    SETDIJ:  cpu time    0.0700: real time    0.0712
    TRIAL :  cpu time  422.6527: real time  431.5987
    CORREC:  cpu time   85.5480: real time   90.9764
    CHARGE:  cpu time   12.6751: real time   12.6917
    --------------------------------------------
      LOOP:  cpu time  521.8477: real time  536.3014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4627910E-03  (-0.6860495E-03)
 number of electron    2881.9999760 magnetization      -0.0000015
 augmentation part      858.0294416 magnetization      -0.0977843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.39360719
  Ewald energy   TEWEN  =   -170069.31260079
  -Hartree energ DENC   =   -124077.10678596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.91010080
  PAW double counting   =    310286.98496757  -316682.55589911
  entropy T*S    EENTRO =        -0.08978297
  eigenvalues    EBANDS =    -40377.16204017
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24815707 eV

  energy without entropy =    -2620.15837410  energy(sigma->0) =    -2620.20326559


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8859
    SETDIJ:  cpu time    0.0720: real time    0.0714
    TRIAL :  cpu time  420.2191: real time  431.3026
    CORREC:  cpu time   89.7524: real time   90.9354
    CHARGE:  cpu time   12.6611: real time   12.7128
    --------------------------------------------
      LOOP:  cpu time  523.5964: real time  535.9595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7043413E-03  (-0.3231943E-03)
 number of electron    2881.9999760 magnetization      -0.0000016
 augmentation part      858.0282734 magnetization      -0.0978576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.39360719
  Ewald energy   TEWEN  =   -170069.31260079
  -Hartree energ DENC   =   -124076.60840979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89265720
  PAW double counting   =    310285.52267725  -316681.02041725
  entropy T*S    EENTRO =        -0.08996395
  eigenvalues    EBANDS =    -40377.71684380
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24886141 eV

  energy without entropy =    -2620.15889747  energy(sigma->0) =    -2620.20387944


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.8889: real time    0.8949
    SETDIJ:  cpu time    0.0720: real time    0.0715
    TRIAL :  cpu time  419.4932: real time  431.6383
    CORREC:  cpu time   85.6050: real time   90.9965
    CHARGE:  cpu time   12.6281: real time   12.6501
    --------------------------------------------
      LOOP:  cpu time  518.6871: real time  536.2950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3204845E-03  (-0.1294367E-03)
 number of electron    2881.9999760 magnetization      -0.0000015
 augmentation part      858.0281797 magnetization      -0.0980010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.39360719
  Ewald energy   TEWEN  =   -170069.31260079
  -Hartree energ DENC   =   -124076.32192367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88406913
  PAW double counting   =    310284.98742202  -316680.46208379
  entropy T*S    EENTRO =        -0.08989587
  eigenvalues    EBANDS =    -40378.01795960
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24918190 eV

  energy without entropy =    -2620.15928602  energy(sigma->0) =    -2620.20423396


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.8839: real time    0.8897
    SETDIJ:  cpu time    0.0770: real time    0.0780
    TRIAL :  cpu time  425.1334: real time  431.5390
    CORREC:  cpu time   81.0677: real time   90.8870
    CHARGE:  cpu time   12.6061: real time   12.6606
    --------------------------------------------
      LOOP:  cpu time  519.7770: real time  536.0958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277415E-03  (-0.1384866E-03)
 number of electron    2881.9999760 magnetization      -0.0000015
 augmentation part      858.0287612 magnetization      -0.0982819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.39360719
  Ewald energy   TEWEN  =   -170069.31260079
  -Hartree energ DENC   =   -124076.29264190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88200382
  PAW double counting   =    310284.98662473  -316680.46568937
  entropy T*S    EENTRO =        -0.08984605
  eigenvalues    EBANDS =    -40378.04096900
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24930964 eV

  energy without entropy =    -2620.15946359  energy(sigma->0) =    -2620.20438662


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time    0.8809: real time    0.8875
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  424.9014: real time  431.1972
    CORREC:  cpu time   85.6620: real time   91.1767
    CHARGE:  cpu time   12.6531: real time   12.6769
    --------------------------------------------
      LOOP:  cpu time  524.1853: real time  536.0593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1414235E-03  (-0.5847166E-04)
 number of electron    2881.9999760 magnetization      -0.0000015
 augmentation part      858.0290875 magnetization      -0.0984407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.39360719
  Ewald energy   TEWEN  =   -170069.31260079
  -Hartree energ DENC   =   -124076.38838915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88320620
  PAW double counting   =    310285.38571521  -316680.89180118
  entropy T*S    EENTRO =        -0.08988784
  eigenvalues    EBANDS =    -40377.91959405
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24945106 eV

  energy without entropy =    -2620.15956322  energy(sigma->0) =    -2620.20450714


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




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


    POTLOK:  cpu time    0.8809: real time    0.8872
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  421.2800: real time  431.3219
    CORREC:  cpu time   85.3060: real time   90.8312
    EDDIAG:  cpu time   62.6655: real time   65.3295
    CHARGE:  cpu time   12.8370: real time   12.8850
    --------------------------------------------
      LOOP:  cpu time  583.0634: real time  601.4527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5286979E-04  (-0.2933304E-04)
 number of electron    2881.9999760 magnetization      -0.0000015
 augmentation part      858.0292771 magnetization      -0.0985017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.39360719
  Ewald energy   TEWEN  =   -170069.31260079
  -Hartree energ DENC   =   -124076.46399557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88454960
  PAW double counting   =    310285.62226717  -316681.14226773
  entropy T*S    EENTRO =        -0.08989846
  eigenvalues    EBANDS =    -40377.83142752
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24950393 eV

  energy without entropy =    -2620.15960547  energy(sigma->0) =    -2620.20455470


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


  average scaling for gradient   0.7683


 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 -43.7217       2 -43.5634       3 -43.5682       4 -43.7202       5 -43.5576
       6 -43.8019       7 -43.7329       8 -43.6319       9 -45.9049      10 -45.9732
      11 -45.9154      12 -45.9540      13 -45.8645      14 -45.8585      15 -45.8560
      16 -45.8510      17 -46.1721      18 -45.9264      19 -46.1449      20 -45.9586
      21 -45.9278      22 -45.9393      23 -45.9614      24 -45.9020      25 -45.9998
      26 -45.9193      27 -45.9496      28 -45.9582      29 -46.1248      30 -45.9681
      31 -46.1591      32 -45.9216      33 -45.8391      34 -45.5926      35 -45.7888
      36 -45.6124      37 -45.5984      38 -45.5875      39 -45.6305      40 -45.5664
      41 -45.8416      42 -45.6206      43 -45.6491      44 -45.7901      45 -45.7928
      46 -45.8073      47 -45.9872      48 -45.6198      49 -45.7248      50 -45.5198
      51 -45.5165      52 -45.7124      53 -45.5606      54 -45.7270      55 -45.7812
      56 -45.5104      57 -45.5832      58 -45.5656      59 -45.5962      60 -45.5247
      61 -45.5337      62 -45.5254      63 -45.5216      64 -45.5296      65 -82.2438
      66 -82.2438      67 -82.2460      68 -82.2370      69 -82.2529      70 -82.2051
      71 -82.2544      72 -82.2239      73 -82.0251      74 -82.2712      75 -82.2455
      76 -82.2602      77 -82.2576      78 -82.2584      79 -82.2456      80 -82.2344
      81 -82.2250      82 -82.1991      83 -82.1656      84 -82.1867      85 -82.2320
      86 -82.1514      87 -82.1959      88 -82.1970      89 -82.1989      90 -82.1855
      91 -82.1988      92 -82.1493      93 -82.1404      94 -82.1255      95 -82.0484
      96 -82.1280      97 -82.2765      98 -82.1575      99 -82.3008     100 -82.1398
     101 -82.2717     102 -82.2611     103 -82.2465     104 -82.2853     105 -82.2305
     106 -82.3324     107 -82.2234     108 -82.2050     109 -82.2156     110 -82.1610
     111 -82.1870     112 -82.1999     113 -82.1604     114 -82.1996     115 -82.1902
     116 -82.1788     117 -82.1232     118 -82.1364     119 -82.1705     120 -82.0892
     121 -82.1645     122 -82.1443     123 -82.1126     124 -82.2079     125 -82.1156
     126 -82.0888     127 -82.1115     128 -82.1603     129 -76.3461     130 -76.2617
     131 -76.3256     132 -76.2653     133 -76.2763     134 -76.2383     135 -76.2573
     136 -76.2386     137 -76.3467     138 -76.3089     139 -76.3141     140 -76.3358
     141 -76.3790     142 -76.4091     143 -76.4339     144 -76.3786     145 -76.2947
     146 -76.2887     147 -76.2912     148 -76.2688     149 -76.2879     150 -76.2739
     151 -76.3185     152 -76.2803     153 -76.3210     154 -76.2739     155 -76.3032
     156 -76.2763     157 -76.2969     158 -76.2735     159 -71.2780     160 -71.2472
     161 -71.2501     162 -71.2901     163 -71.2716     164 -71.4304     165 -71.3289
     166 -71.4194     167 -71.3156     168 -71.1429     169 -71.2445     170 -71.2339
     171 -71.2416     172 -71.2377     173 -71.3415     174 -71.1578     175 -72.8968
     176 -72.9185     177 -72.8971     178 -72.9330     179 -72.9877     180 -72.9347
     181 -73.0243     182 -72.9225     183 -72.3083     184 -72.2453     185 -72.3148
     186 -72.2584     187 -72.2516     188 -72.2421     189 -72.2635     190 -72.2215
     191 -72.2882     192 -72.2989     193 -72.3034     194 -72.3058     195 -72.2862
     196 -72.2837     197 -72.2768     198 -72.3065     199 -72.2648     200 -72.2272
     201 -72.2419     202 -72.2520     203 -72.2577     204 -72.3123     205 -72.2755
     206 -72.3090     207 -72.2329     208 -72.2262     209 -72.3345     210 -72.2075
     211 -72.2170     212 -72.1788     213 -72.1928     214 -72.1925     215 -72.9674
     216 -72.2098     217 -73.0173     218 -72.2032     219 -72.2130     220 -72.1749
     221 -72.2012     222 -72.1937     223 -72.2036     224 -72.1245     225 -72.1503
     226 -72.1824     227 -72.2839     228 -72.2158     229 -72.3630     230 -72.1731
     231 -72.2565     232 -72.2368     233 -72.2461     234 -72.2336     235 -72.9349
     236 -72.2592     237 -73.0191     238 -72.2517     239 -72.9102     240 -72.1911
     241 -72.2270     242 -72.9001     243 -72.2480     244 -72.9114     245 -72.9033
     246 -72.2221     247 -72.3194     248 -72.1917     249 -72.2857     250 -72.2302
     251 -72.2475     252 -72.2146     253 -72.2527     254 -72.1834     255 -72.8435
     256 -72.2769     257 -72.3057     258 -72.7969     259 -72.3367     260 -72.8135
     261 -72.9048     262 -72.2787     263 -72.2547     264 -72.2216     265 -72.2580
     266 -72.2227     267 -72.2205     268 -72.2211     269 -72.2405     270 -72.2171
     271 -72.3067     272 -72.2295     273 -72.3359     274 -72.2133     275 -72.2169
     276 -72.1684     277 -72.1840     278 -72.1882     279 -72.8366     280 -72.2677
     281 -72.2753     282 -72.8108     283 -72.2848     284 -72.8419     285 -72.9459
     286 -72.2958     287 -72.8757     288 -72.7716     289 -72.7932     290 -72.8654
     291 -72.8890     292 -72.8846     293 -72.9529     294 -72.8054     295 -72.2537
     296 -72.2258     297 -72.3249     298 -72.2436     299 -72.2113     300 -72.2249
     301 -72.2410     302 -72.1947     303 -72.2906     304 -72.2042     305 -72.2618
     306 -72.2429     307 -72.2903     308 -72.2451     309 -72.3099     310 -72.2072
     311 -72.2816     312 -72.2626     313 -72.2784     314 -72.2674     315 -72.2676
     316 -72.3011     317 -72.2822     318 -72.3097     319 -72.9181     320 -72.8982
     321 -72.9435     322 -72.8862     323 -72.9319     324 -72.8812     325 -72.9495
     326 -72.8950     327 -72.2260     328 -72.2049     329 -72.2053     330 -72.2352
     331 -72.1913     332 -72.2182     333 -72.2068     334 -72.2013     335 -72.9741
     336 -72.2489     337 -73.0141     338 -72.2810     339 -72.2424     340 -72.2500
     341 -72.2766     342 -72.2276     343 -72.3038     344 -72.2539     345 -72.2736
     346 -72.2939     347 -72.2912     348 -72.4142     349 -72.3475     350 -72.4078
     351 -72.2223     352 -72.2870     353 -72.2447     354 -72.2955     355 -72.2044
     356 -72.1914     357 -72.1822     358 -72.2039     359 -72.2258     360 -72.2242
     361 -72.2295     362 -72.2203     363 -72.9727     364 -72.2334     365 -73.0118
     366 -72.2348     367 -78.8885     368 -78.9372
 
 
 
 E-fermi :   3.2399     XC(G=0):  -8.9958     alpha+bet : -9.3602


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8914      1.00000
      2     -54.8666      1.00000
      3     -54.0050      1.00000
      4     -54.0021      1.00000
      5     -53.9937      1.00000
      6     -53.9709      1.00000
      7     -53.9582      1.00000
      8     -53.9334      1.00000
      9     -53.9331      1.00000
     10     -53.9274      1.00000
     11     -53.9260      1.00000
     12     -53.9138      1.00000
     13     -53.9100      1.00000
     14     -53.9092      1.00000
     15     -53.9059      1.00000
     16     -53.9046      1.00000
     17     -53.9036      1.00000
     18     -53.9035      1.00000
     19     -53.9003      1.00000
     20     -53.8994      1.00000
     21     -53.8965      1.00000
     22     -53.8963      1.00000
     23     -53.8961      1.00000
     24     -53.8953      1.00000
     25     -53.8937      1.00000
     26     -53.8934      1.00000
     27     -53.8911      1.00000
     28     -53.8894      1.00000
     29     -53.8866      1.00000
     30     -53.8848      1.00000
     31     -53.8828      1.00000
     32     -53.8805      1.00000
     33     -53.8781      1.00000
     34     -53.8766      1.00000
     35     -53.8749      1.00000
     36     -53.8712      1.00000
     37     -53.8649      1.00000
     38     -53.8635      1.00000
     39     -53.8625      1.00000
     40     -53.8598      1.00000
     41     -53.8596      1.00000
     42     -53.8567      1.00000
     43     -53.8549      1.00000
     44     -53.8504      1.00000
     45     -53.8497      1.00000
     46     -53.8483      1.00000
     47     -53.8482      1.00000
     48     -53.8477      1.00000
     49     -53.8454      1.00000
     50     -53.8427      1.00000
     51     -53.8398      1.00000
     52     -53.8372      1.00000
     53     -53.8357      1.00000
     54     -53.8356      1.00000
     55     -53.8348      1.00000
     56     -53.8329      1.00000
     57     -53.8318      1.00000
     58     -53.8262      1.00000
     59     -53.8154      1.00000
     60     -53.8032      1.00000
     61     -53.8011      1.00000
     62     -53.8007      1.00000
     63     -53.8003      1.00000
     64     -53.7967      1.00000
     65     -53.7947      1.00000
     66     -53.7928      1.00000
     67     -53.7916      1.00000
     68     -53.7866      1.00000
     69     -53.7859      1.00000
     70     -53.7844      1.00000
     71     -53.7783      1.00000
     72     -53.7625      1.00000
     73     -53.7553      1.00000
     74     -53.7546      1.00000
     75     -53.7518      1.00000
     76     -53.7513      1.00000
     77     -53.7506      1.00000
     78     -53.7463      1.00000
     79     -53.7429      1.00000
     80     -53.7302      1.00000
     81     -53.7280      1.00000
     82     -53.7277      1.00000
     83     -53.7221      1.00000
     84     -53.7217      1.00000
     85     -53.7156      1.00000
     86     -53.7088      1.00000
     87     -53.7077      1.00000
     88     -53.7016      1.00000
     89     -53.6997      1.00000
     90     -53.6942      1.00000
     91     -53.6926      1.00000
     92     -53.6825      1.00000
     93     -53.6764      1.00000
     94     -53.6749      1.00000
     95     -53.6700      1.00000
     96     -53.5999      1.00000
     97     -53.4976      1.00000
     98     -53.4708      1.00000
     99     -49.6849      1.00000
    100     -49.6304      1.00000
    101     -49.6029      1.00000
    102     -49.5974      1.00000
    103     -49.5864      1.00000
    104     -49.5686      1.00000
    105     -49.5623      1.00000
    106     -49.5562      1.00000
    107     -49.5504      1.00000
    108     -49.5454      1.00000
    109     -49.5436      1.00000
    110     -49.5376      1.00000
    111     -49.5356      1.00000
    112     -49.5351      1.00000
    113     -49.5323      1.00000
    114     -49.5314      1.00000
    115     -49.5226      1.00000
    116     -49.5216      1.00000
    117     -49.5210      1.00000
    118     -49.5193      1.00000
    119     -49.5192      1.00000
    120     -49.5191      1.00000
    121     -49.5177      1.00000
    122     -49.5159      1.00000
    123     -49.5148      1.00000
    124     -49.5147      1.00000
    125     -49.5144      1.00000
    126     -49.5139      1.00000
    127     -49.5130      1.00000
    128     -49.5128      1.00000
    129     -49.5105      1.00000
    130     -49.5060      1.00000
    131     -49.5045      1.00000
    132     -49.5009      1.00000
    133     -49.4981      1.00000
    134     -49.4979      1.00000
    135     -49.4968      1.00000
    136     -49.4963      1.00000
    137     -49.4950      1.00000
    138     -49.4941      1.00000
    139     -49.4927      1.00000
    140     -49.4924      1.00000
    141     -49.4889      1.00000
    142     -49.4871      1.00000
    143     -49.4863      1.00000
    144     -49.4839      1.00000
    145     -49.4835      1.00000
    146     -49.4821      1.00000
    147     -49.4808      1.00000
    148     -49.4804      1.00000
    149     -49.4750      1.00000
    150     -49.4748      1.00000
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    152     -49.4734      1.00000
    153     -49.4729      1.00000
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    156     -49.4713      1.00000
    157     -49.4661      1.00000
    158     -49.4637      1.00000
    159     -49.4623      1.00000
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    165     -49.4524      1.00000
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    174     -49.4340      1.00000
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    176     -49.4327      1.00000
    177     -49.4292      1.00000
    178     -49.4277      1.00000
    179     -49.4269      1.00000
    180     -49.4230      1.00000
    181     -49.4200      1.00000
    182     -49.4193      1.00000
    183     -49.4126      1.00000
    184     -49.4093      1.00000
    185     -49.4011      1.00000
    186     -49.4006      1.00000
    187     -49.3906      1.00000
    188     -49.3839      1.00000
    189     -49.3833      1.00000
    190     -49.3759      1.00000
    191     -49.3690      1.00000
    192     -49.3684      1.00000
    193     -49.3516      1.00000
    194     -49.3492      1.00000
    195     -38.7438      1.00000
    196     -38.7239      1.00000
    197     -38.6795      1.00000
    198     -38.6686      1.00000
    199     -38.6666      1.00000
    200     -38.6644      1.00000
    201     -38.6561      1.00000
    202     -38.6453      1.00000
    203     -38.6434      1.00000
    204     -38.5938      1.00000
    205     -38.5838      1.00000
    206     -38.5834      1.00000
    207     -38.5680      1.00000
    208     -38.5606      1.00000
    209     -38.5066      1.00000
    210     -38.5041      1.00000
    211     -38.5018      1.00000
    212     -38.4986      1.00000
    213     -38.4950      1.00000
    214     -38.4927      1.00000
    215     -38.4877      1.00000
    216     -38.4362      1.00000
    217     -38.4326      1.00000
    218     -38.4267      1.00000
    219     -37.3240      1.00000
    220     -37.3129      1.00000
    221     -37.3007      1.00000
    222     -37.2818      1.00000
    223     -37.1643      1.00000
    224     -37.1519      1.00000
    225     -37.1233      1.00000
    226     -37.1157      1.00000
    227     -37.1126      1.00000
    228     -37.1122      1.00000
    229     -37.1099      1.00000
    230     -37.1040      1.00000
    231     -37.1035      1.00000
    232     -37.0899      1.00000
    233     -37.0806      1.00000
    234     -37.0790      1.00000
    235     -37.0759      1.00000
    236     -37.0747      1.00000
    237     -37.0588      1.00000
    238     -37.0548      1.00000
    239     -37.0543      1.00000
    240     -37.0150      1.00000
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    242     -37.0080      1.00000
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    244     -37.0056      1.00000
    245     -36.9955      1.00000
    246     -36.9802      1.00000
    247     -36.9784      1.00000
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    250     -36.9525      1.00000
    251     -36.8984      1.00000
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    255     -36.8045      1.00000
    256     -36.8039      1.00000
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    258     -36.7843      1.00000
    259     -36.7675      1.00000
    260     -36.7667      1.00000
    261     -36.7607      1.00000
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    263     -36.7554      1.00000
    264     -36.7364      1.00000
    265     -36.7338      1.00000
    266     -36.7334      1.00000
    267     -36.7064      1.00000
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    269     -36.6990      1.00000
    270     -36.6988      1.00000
    271     -36.6985      1.00000
    272     -36.6939      1.00000
    273     -36.6922      1.00000
    274     -36.6868      1.00000
    275     -31.2832      1.00000
    276     -31.2817      1.00000
    277     -31.2678      1.00000
    278     -31.2540      1.00000
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    280     -31.2274      1.00000
    281     -18.5990      1.00000
    282     -18.5845      1.00000
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    284     -18.5590      1.00000
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    287     -18.5310      1.00000
    288     -18.5104      1.00000
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    290     -18.4779      1.00000
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    292     -18.4611      1.00000
    293     -18.4240      1.00000
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    300     -18.3715      1.00000
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   1637       6.6206      0.00000
   1638       6.6320      0.00000
   1639       6.6528      0.00000
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   1632       6.5185      0.00000
   1633       6.5310      0.00000
   1634       6.5450      0.00000
   1635       6.5611      0.00000
   1636       6.5708      0.00000
   1637       6.5926      0.00000
   1638       6.6317      0.00000
   1639       6.6486      0.00000
   1640       6.6938      0.00000
   1641       6.7198      0.00000
   1642       6.7518      0.00000
   1643       6.7572      0.00000
   1644       6.7856      0.00000
   1645       6.7993      0.00000
   1646       6.8115      0.00000
   1647       6.8186      0.00000
   1648       6.8307      0.00000
   1649       6.8761      0.00000
   1650       6.8808      0.00000
   1651       6.9098      0.00000
   1652       6.9176      0.00000
   1653       6.9231      0.00000
   1654       6.9340      0.00000
   1655       6.9535      0.00000
   1656       6.9708      0.00000
   1657       6.9745      0.00000
   1658       6.9927      0.00000
   1659       6.9964      0.00000
   1660       7.0086      0.00000
   1661       7.0247      0.00000
   1662       7.0310      0.00000
   1663       7.0393      0.00000
   1664       7.0486      0.00000
   1665       7.0564      0.00000
   1666       7.0715      0.00000
   1667       7.0758      0.00000
   1668       7.0840      0.00000
   1669       7.1037      0.00000
   1670       7.1206      0.00000
   1671       7.1321      0.00000
   1672       7.1421      0.00000
   1673       7.1491      0.00000
   1674       7.1706      0.00000
   1675       7.1971      0.00000
   1676       7.2152      0.00000
   1677       7.2273      0.00000
   1678       7.2426      0.00000
   1679       7.2484      0.00000
   1680       7.2593      0.00000
   1681       7.2733      0.00000
   1682       7.2821      0.00000
   1683       7.2876      0.00000
   1684       7.2975      0.00000
   1685       7.3046      0.00000
   1686       7.3170      0.00000
   1687       7.3299      0.00000
   1688       7.3375      0.00000
   1689       7.3434      0.00000
   1690       7.3595      0.00000
   1691       7.3682      0.00000
   1692       7.3811      0.00000
   1693       7.3929      0.00000
   1694       7.3953      0.00000
   1695       7.4171      0.00000
   1696       7.4252      0.00000
   1697       7.4442      0.00000
   1698       7.4703      0.00000
   1699       7.4823      0.00000
   1700       7.4985      0.00000
   1701       7.5035      0.00000
   1702       7.5345      0.00000
   1703       7.5465      0.00000
   1704       7.5864      0.00000
   1705       7.6047      0.00000
   1706       7.6213      0.00000
   1707       7.6645      0.00000
   1708       7.6724      0.00000
   1709       7.6856      0.00000
   1710       7.7221      0.00000
   1711       7.7322      0.00000
   1712       7.7493      0.00000
   1713       7.7627      0.00000
   1714       7.7702      0.00000
   1715       7.7922      0.00000
   1716       7.8131      0.00000
   1717       7.8368      0.00000
   1718       7.8486      0.00000
   1719       7.8621      0.00000
   1720       7.8704      0.00000
   1721       7.8935      0.00000
   1722       7.9123      0.00000
   1723       7.9332      0.00000
   1724       7.9573      0.00000
   1725       7.9788      0.00000
   1726       7.9972      0.00000
   1727       8.0314      0.00000
   1728       8.0758      0.00000
   1729       8.0870      0.00000
   1730       8.1728      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8941      1.00000
      2     -54.8197      1.00000
      3     -54.0289      1.00000
      4     -54.0154      1.00000
      5     -54.0085      1.00000
      6     -54.0059      1.00000
      7     -54.0034      1.00000
      8     -54.0009      1.00000
      9     -53.9908      1.00000
     10     -53.9895      1.00000
     11     -53.9851      1.00000
     12     -53.9790      1.00000
     13     -53.9758      1.00000
     14     -53.9646      1.00000
     15     -53.9525      1.00000
     16     -53.9502      1.00000
     17     -53.9420      1.00000
     18     -53.9269      1.00000
     19     -53.9230      1.00000
     20     -53.9166      1.00000
     21     -53.9152      1.00000
     22     -53.9139      1.00000
     23     -53.9043      1.00000
     24     -53.9036      1.00000
     25     -53.9031      1.00000
     26     -53.9014      1.00000
     27     -53.9007      1.00000
     28     -53.8965      1.00000
     29     -53.8896      1.00000
     30     -53.8853      1.00000
     31     -53.8772      1.00000
     32     -53.8763      1.00000
     33     -53.8711      1.00000
     34     -53.8687      1.00000
     35     -53.8624      1.00000
     36     -53.8621      1.00000
     37     -53.8533      1.00000
     38     -53.8515      1.00000
     39     -53.8480      1.00000
     40     -53.8474      1.00000
     41     -53.8428      1.00000
     42     -53.8394      1.00000
     43     -53.8319      1.00000
     44     -53.8311      1.00000
     45     -53.8294      1.00000
     46     -53.8293      1.00000
     47     -53.8280      1.00000
     48     -53.8250      1.00000
     49     -53.8242      1.00000
     50     -53.8217      1.00000
     51     -53.8176      1.00000
     52     -53.8159      1.00000
     53     -53.8072      1.00000
     54     -53.8070      1.00000
     55     -53.8065      1.00000
     56     -53.8065      1.00000
     57     -53.8002      1.00000
     58     -53.8000      1.00000
     59     -53.7853      1.00000
     60     -53.7845      1.00000
     61     -53.7778      1.00000
     62     -53.7776      1.00000
     63     -53.7769      1.00000
     64     -53.7722      1.00000
     65     -53.7590      1.00000
     66     -53.7517      1.00000
     67     -53.7514      1.00000
     68     -53.7491      1.00000
     69     -53.7355      1.00000
     70     -53.7211      1.00000
     71     -53.7187      1.00000
     72     -53.7162      1.00000
     73     -53.7119      1.00000
     74     -53.7116      1.00000
     75     -53.7067      1.00000
     76     -53.7060      1.00000
     77     -53.7007      1.00000
     78     -53.6950      1.00000
     79     -53.6858      1.00000
     80     -53.6845      1.00000
     81     -53.6812      1.00000
     82     -53.6804      1.00000
     83     -53.6733      1.00000
     84     -53.6723      1.00000
     85     -53.6693      1.00000
     86     -53.6667      1.00000
     87     -53.6602      1.00000
     88     -53.6568      1.00000
     89     -53.6520      1.00000
     90     -53.6511      1.00000
     91     -53.6492      1.00000
     92     -53.6490      1.00000
     93     -53.6395      1.00000
     94     -53.6391      1.00000
     95     -53.6343      1.00000
     96     -53.6259      1.00000
     97     -53.6171      1.00000
     98     -53.6093      1.00000
     99     -49.6061      1.00000
    100     -49.6038      1.00000
    101     -49.5854      1.00000
    102     -49.5826      1.00000
    103     -49.5821      1.00000
    104     -49.5813      1.00000
    105     -49.5769      1.00000
    106     -49.5739      1.00000
    107     -49.5690      1.00000
    108     -49.5690      1.00000
    109     -49.5685      1.00000
    110     -49.5646      1.00000
    111     -49.5645      1.00000
    112     -49.5628      1.00000
    113     -49.5570      1.00000
    114     -49.5538      1.00000
    115     -49.5512      1.00000
    116     -49.5461      1.00000
    117     -49.5460      1.00000
    118     -49.5381      1.00000
    119     -49.5319      1.00000
    120     -49.5292      1.00000
    121     -49.5275      1.00000
    122     -49.5255      1.00000
    123     -49.5253      1.00000
    124     -49.5242      1.00000
    125     -49.5222      1.00000
    126     -49.5210      1.00000
    127     -49.5206      1.00000
    128     -49.5168      1.00000
    129     -49.5162      1.00000
    130     -49.5157      1.00000
    131     -49.5155      1.00000
    132     -49.5154      1.00000
    133     -49.5151      1.00000
    134     -49.5137      1.00000
    135     -49.5131      1.00000
    136     -49.5129      1.00000
    137     -49.5122      1.00000
    138     -49.5111      1.00000
    139     -49.5107      1.00000
    140     -49.5100      1.00000
    141     -49.5098      1.00000
    142     -49.5095      1.00000
    143     -49.5073      1.00000
    144     -49.5060      1.00000
    145     -49.5033      1.00000
    146     -49.5032      1.00000
    147     -49.5013      1.00000
    148     -49.5011      1.00000
    149     -49.5010      1.00000
    150     -49.4982      1.00000
    151     -49.4946      1.00000
    152     -49.4924      1.00000
    153     -49.4924      1.00000
    154     -49.4921      1.00000
    155     -49.4920      1.00000
    156     -49.4917      1.00000
    157     -49.4900      1.00000
    158     -49.4889      1.00000
    159     -49.4876      1.00000
    160     -49.4846      1.00000
    161     -49.4842      1.00000
    162     -49.4840      1.00000
    163     -49.4833      1.00000
    164     -49.4804      1.00000
    165     -49.4783      1.00000
    166     -49.4778      1.00000
    167     -49.4695      1.00000
    168     -49.4694      1.00000
    169     -49.4673      1.00000
    170     -49.4669      1.00000
    171     -49.4621      1.00000
    172     -49.4598      1.00000
    173     -49.4572      1.00000
    174     -49.4566      1.00000
    175     -49.4551      1.00000
    176     -49.4546      1.00000
    177     -49.4533      1.00000
    178     -49.4502      1.00000
    179     -49.4478      1.00000
    180     -49.4465      1.00000
    181     -49.4455      1.00000
    182     -49.4411      1.00000
    183     -49.4364      1.00000
    184     -49.4357      1.00000
    185     -49.4336      1.00000
    186     -49.4332      1.00000
    187     -49.4260      1.00000
    188     -49.4260      1.00000
    189     -49.4233      1.00000
    190     -49.4054      1.00000
    191     -49.3674      1.00000
    192     -49.3563      1.00000
    193     -49.3454      1.00000
    194     -49.2380      1.00000
    195     -38.7466      1.00000
    196     -38.7273      1.00000
    197     -38.6827      1.00000
    198     -38.6708      1.00000
    199     -38.6694      1.00000
    200     -38.6672      1.00000
    201     -38.6591      1.00000
    202     -38.6484      1.00000
    203     -38.6465      1.00000
    204     -38.5960      1.00000
    205     -38.5858      1.00000
    206     -38.5855      1.00000
    207     -38.5652      1.00000
    208     -38.5605      1.00000
    209     -38.5040      1.00000
    210     -38.5026      1.00000
    211     -38.4993      1.00000
    212     -38.4982      1.00000
    213     -38.4930      1.00000
    214     -38.4922      1.00000
    215     -38.4870      1.00000
    216     -38.4348      1.00000
    217     -38.4311      1.00000
    218     -38.4256      1.00000
    219     -37.3230      1.00000
    220     -37.3076      1.00000
    221     -37.2998      1.00000
    222     -37.2741      1.00000
    223     -37.1607      1.00000
    224     -37.1435      1.00000
    225     -37.1277      1.00000
    226     -37.1156      1.00000
    227     -37.1143      1.00000
    228     -37.1107      1.00000
    229     -37.1057      1.00000
    230     -37.1038      1.00000
    231     -37.0958      1.00000
    232     -37.0914      1.00000
    233     -37.0811      1.00000
    234     -37.0809      1.00000
    235     -37.0716      1.00000
    236     -37.0678      1.00000
    237     -37.0665      1.00000
    238     -37.0579      1.00000
    239     -37.0560      1.00000
    240     -37.0206      1.00000
    241     -37.0111      1.00000
    242     -37.0107      1.00000
    243     -37.0083      1.00000
    244     -37.0077      1.00000
    245     -37.0053      1.00000
    246     -36.9760      1.00000
    247     -36.9647      1.00000
    248     -36.9609      1.00000
    249     -36.9595      1.00000
    250     -36.9528      1.00000
    251     -36.8995      1.00000
    252     -36.8983      1.00000
    253     -36.8835      1.00000
    254     -36.8189      1.00000
    255     -36.8002      1.00000
    256     -36.7898      1.00000
    257     -36.7897      1.00000
    258     -36.7803      1.00000
    259     -36.7770      1.00000
    260     -36.7718      1.00000
    261     -36.7657      1.00000
    262     -36.7626      1.00000
    263     -36.7566      1.00000
    264     -36.7427      1.00000
    265     -36.7395      1.00000
    266     -36.7383      1.00000
    267     -36.7162      1.00000
    268     -36.7098      1.00000
    269     -36.7088      1.00000
    270     -36.7088      1.00000
    271     -36.7082      1.00000
    272     -36.6965      1.00000
    273     -36.6952      1.00000
    274     -36.6902      1.00000
    275     -31.2937      1.00000
    276     -31.2865      1.00000
    277     -31.2471      1.00000
    278     -31.2196      1.00000
    279     -31.2000      1.00000
    280     -31.1784      1.00000
    281     -18.6003      1.00000
    282     -18.5932      1.00000
    283     -18.5661      1.00000
    284     -18.5469      1.00000
    285     -18.5461      1.00000
    286     -18.5251      1.00000
    287     -18.5216      1.00000
    288     -18.4972      1.00000
    289     -18.4837      1.00000
    290     -18.4687      1.00000
    291     -18.4591      1.00000
    292     -18.4503      1.00000
    293     -18.4170      1.00000
    294     -18.4059      1.00000
    295     -18.4005      1.00000
    296     -18.3904      1.00000
    297     -18.3836      1.00000
    298     -18.3781      1.00000
    299     -18.3758      1.00000
    300     -18.3728      1.00000
    301     -18.3693      1.00000
    302     -18.3665      1.00000
    303     -18.3633      1.00000
    304     -18.3593      1.00000
    305     -18.3535      1.00000
    306     -18.3511      1.00000
    307     -18.3509      1.00000
    308     -18.3502      1.00000
    309     -18.3465      1.00000
    310     -18.3455      1.00000
    311     -18.3448      1.00000
    312     -18.3392      1.00000
    313     -18.3381      1.00000
    314     -18.3346      1.00000
    315     -18.3302      1.00000
    316     -18.3279      1.00000
    317     -18.3266      1.00000
    318     -18.3257      1.00000
    319     -18.3216      1.00000
    320     -18.3195      1.00000
    321     -18.3185      1.00000
    322     -18.3117      1.00000
    323     -18.3105      1.00000
    324     -18.3090      1.00000
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    326     -18.3053      1.00000
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    335     -18.2821      1.00000
    336     -18.2810      1.00000
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   1627       6.4415      0.00000
   1628       6.4642      0.00000
   1629       6.4917      0.00000
   1630       6.5202      0.00000
   1631       6.5292      0.00000
   1632       6.5318      0.00000
   1633       6.5474      0.00000
   1634       6.5596      0.00000
   1635       6.5879      0.00000
   1636       6.6057      0.00000
   1637       6.6466      0.00000
   1638       6.6612      0.00000
   1639       6.6891      0.00000
   1640       6.7138      0.00000
   1641       6.7261      0.00000
   1642       6.7538      0.00000
   1643       6.7785      0.00000
   1644       6.7929      0.00000
   1645       6.8112      0.00000
   1646       6.8279      0.00000
   1647       6.8492      0.00000
   1648       6.8575      0.00000
   1649       6.8650      0.00000
   1650       6.8765      0.00000
   1651       6.8946      0.00000
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   1654       6.9278      0.00000
   1655       6.9399      0.00000
   1656       6.9637      0.00000
   1657       6.9796      0.00000
   1658       6.9951      0.00000
   1659       7.0092      0.00000
   1660       7.0145      0.00000
   1661       7.0212      0.00000
   1662       7.0369      0.00000
   1663       7.0431      0.00000
   1664       7.0535      0.00000
   1665       7.0591      0.00000
   1666       7.0674      0.00000
   1667       7.0729      0.00000
   1668       7.0839      0.00000
   1669       7.0946      0.00000
   1670       7.1116      0.00000
   1671       7.1322      0.00000
   1672       7.1515      0.00000
   1673       7.1755      0.00000
   1674       7.1849      0.00000
   1675       7.2087      0.00000
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   1730       8.1424      0.00000

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   1622       6.2022      0.00000
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   1628       6.4596      0.00000
   1629       6.4807      0.00000
   1630       6.4987      0.00000
   1631       6.5005      0.00000
   1632       6.5220      0.00000
   1633       6.5328      0.00000
   1634       6.5476      0.00000
   1635       6.5760      0.00000
   1636       6.5973      0.00000
   1637       6.6436      0.00000
   1638       6.6798      0.00000
   1639       6.6902      0.00000
   1640       6.7139      0.00000
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   1617       5.9840      0.00000
   1618       6.0229      0.00000
   1619       6.1120      0.00000
   1620       6.1722      0.00000
   1621       6.1757      0.00000
   1622       6.1974      0.00000
   1623       6.2430      0.00000
   1624       6.3153      0.00000
   1625       6.3684      0.00000
   1626       6.4173      0.00000
   1627       6.4476      0.00000
   1628       6.4785      0.00000
   1629       6.4838      0.00000
   1630       6.4865      0.00000
   1631       6.4983      0.00000
   1632       6.5114      0.00000
   1633       6.5365      0.00000
   1634       6.5613      0.00000
   1635       6.5812      0.00000
   1636       6.6036      0.00000
   1637       6.6463      0.00000
   1638       6.6665      0.00000
   1639       6.6905      0.00000
   1640       6.7241      0.00000
   1641       6.7439      0.00000
   1642       6.7650      0.00000
   1643       6.7856      0.00000
   1644       6.7984      0.00000
   1645       6.8060      0.00000
   1646       6.8196      0.00000
   1647       6.8284      0.00000
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   1649       6.8661      0.00000
   1650       6.8761      0.00000
   1651       6.8998      0.00000
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   1654       6.9455      0.00000
   1655       6.9584      0.00000
   1656       6.9766      0.00000
   1657       6.9839      0.00000
   1658       7.0023      0.00000
   1659       7.0147      0.00000
   1660       7.0194      0.00000
   1661       7.0297      0.00000
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   1663       7.0449      0.00000
   1664       7.0536      0.00000
   1665       7.0618      0.00000
   1666       7.0712      0.00000
   1667       7.0789      0.00000
   1668       7.0968      0.00000
   1669       7.0995      0.00000
   1670       7.1275      0.00000
   1671       7.1320      0.00000
   1672       7.1393      0.00000
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   1730       8.1937      0.00000

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   1612       5.7413      0.00000
   1613       5.7615      0.00000
   1614       5.7855      0.00000
   1615       5.7922      0.00000
   1616       5.9080      0.00000
   1617       5.9870      0.00000
   1618       6.0215      0.00000
   1619       6.1145      0.00000
   1620       6.1807      0.00000
   1621       6.1823      0.00000
   1622       6.2038      0.00000
   1623       6.2447      0.00000
   1624       6.3154      0.00000
   1625       6.3953      0.00000
   1626       6.4187      0.00000
   1627       6.4270      0.00000
   1628       6.4676      0.00000
   1629       6.4859      0.00000
   1630       6.4938      0.00000
   1631       6.5084      0.00000
   1632       6.5257      0.00000
   1633       6.5332      0.00000
   1634       6.5500      0.00000
   1635       6.5810      0.00000
   1636       6.5994      0.00000
   1637       6.6378      0.00000
   1638       6.6561      0.00000
   1639       6.6943      0.00000
   1640       6.7075      0.00000
   1641       6.7351      0.00000
   1642       6.7644      0.00000
   1643       6.7806      0.00000
   1644       6.7992      0.00000
   1645       6.8036      0.00000
   1646       6.8294      0.00000
   1647       6.8440      0.00000
   1648       6.8513      0.00000
   1649       6.8683      0.00000
   1650       6.8908      0.00000
   1651       6.9112      0.00000
   1652       6.9277      0.00000
   1653       6.9434      0.00000
   1654       6.9477      0.00000
   1655       6.9585      0.00000
   1656       6.9703      0.00000
   1657       6.9947      0.00000
   1658       6.9949      0.00000
   1659       7.0064      0.00000
   1660       7.0125      0.00000
   1661       7.0170      0.00000
   1662       7.0316      0.00000
   1663       7.0431      0.00000
   1664       7.0461      0.00000
   1665       7.0615      0.00000
   1666       7.0691      0.00000
   1667       7.0780      0.00000
   1668       7.0905      0.00000
   1669       7.1062      0.00000
   1670       7.1134      0.00000
   1671       7.1308      0.00000
   1672       7.1388      0.00000
   1673       7.1776      0.00000
   1674       7.1875      0.00000
   1675       7.2019      0.00000
   1676       7.2314      0.00000
   1677       7.2352      0.00000
   1678       7.2445      0.00000
   1679       7.2508      0.00000
   1680       7.2694      0.00000
   1681       7.2770      0.00000
   1682       7.2807      0.00000
   1683       7.2911      0.00000
   1684       7.3028      0.00000
   1685       7.3080      0.00000
   1686       7.3245      0.00000
   1687       7.3278      0.00000
   1688       7.3349      0.00000
   1689       7.3393      0.00000
   1690       7.3613      0.00000
   1691       7.3687      0.00000
   1692       7.3843      0.00000
   1693       7.3864      0.00000
   1694       7.4026      0.00000
   1695       7.4177      0.00000
   1696       7.4311      0.00000
   1697       7.4482      0.00000
   1698       7.4580      0.00000
   1699       7.4841      0.00000
   1700       7.4938      0.00000
   1701       7.5281      0.00000
   1702       7.5610      0.00000
   1703       7.5906      0.00000
   1704       7.6088      0.00000
   1705       7.6292      0.00000
   1706       7.6617      0.00000
   1707       7.6838      0.00000
   1708       7.6997      0.00000
   1709       7.7165      0.00000
   1710       7.7301      0.00000
   1711       7.7445      0.00000
   1712       7.7535      0.00000
   1713       7.7821      0.00000
   1714       7.7993      0.00000
   1715       7.8198      0.00000
   1716       7.8276      0.00000
   1717       7.8395      0.00000
   1718       7.8496      0.00000
   1719       7.8639      0.00000
   1720       7.8834      0.00000
   1721       7.8989      0.00000
   1722       7.9264      0.00000
   1723       7.9336      0.00000
   1724       7.9657      0.00000
   1725       7.9861      0.00000
   1726       8.0047      0.00000
   1727       8.0374      0.00000
   1728       8.0700      0.00000
   1729       8.0932      0.00000
   1730       8.1074      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
-49.793   0.014   0.009   6.340  -0.006  -0.003  -0.003   0.007
  0.014 -49.802   0.012  -0.006   6.343  -0.005  -0.001   0.004
  0.009   0.012 -49.792  -0.003  -0.005   6.339  -0.009   0.025
  6.340  -0.006  -0.003   4.599   0.001   0.001   0.000   0.000
 -0.006   6.343  -0.005   0.001   4.599   0.001  -0.000   0.000
 -0.003  -0.005   6.339   0.001   0.001   4.599   0.000  -0.000
 -0.003  -0.001  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.025   0.000   0.000  -0.000 -10.953  45.566
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.794   0.014   0.009   6.340  -0.005  -0.004  -0.003   0.007
  0.014 -49.803   0.013  -0.005   6.343  -0.005  -0.002   0.004
  0.009   0.013 -49.795  -0.004  -0.005   6.340  -0.009   0.023
  6.340  -0.005  -0.004   4.598   0.001   0.001   0.000   0.000
 -0.005   6.343  -0.005   0.001   4.598   0.001  -0.000   0.000
 -0.004  -0.005   6.340   0.001   0.001   4.598   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.023   0.000   0.000  -0.000 -10.953  45.565
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.000   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.021
 -0.001  -0.005  -0.001   0.006   0.057   0.005  -0.000   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.012  -0.005  -0.012  -0.010   0.023
 -0.001  -0.001  -0.000   0.002  -0.000   0.013   0.800   0.012   0.009   0.015  -0.008   0.013   0.003
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.012   0.009   0.000   0.015   0.005   0.002   0.005  -0.001
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.012  -0.008  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.013   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.021  -0.000   0.023   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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   6.279
    2        0.138   6.090   0.056   6.283
    3        0.138   6.090   0.056   6.284
    4        0.137   6.088   0.055   6.279
    5        0.138   6.091   0.057   6.286
    6        0.137   6.088   0.055   6.280
    7        0.138   6.089   0.056   6.283
    8        0.139   6.091   0.057   6.287
    9        2.033   5.861   0.264   8.158
   10        2.032   5.860   0.262   8.154
   11        2.033   5.861   0.262   8.156
   12        2.033   5.861   0.264   8.157
   13        2.033   5.861   0.263   8.156
   14        2.033   5.861   0.263   8.158
   15        2.033   5.861   0.264   8.158
   16        2.033   5.861   0.263   8.157
   17        2.032   5.861   0.263   8.157
   18        2.033   5.862   0.265   8.160
   19        2.033   5.863   0.267   8.162
   20        2.033   5.862   0.265   8.159
   21        2.033   5.862   0.265   8.159
   22        2.033   5.861   0.264   8.158
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.266   8.161
   25        2.032   5.860   0.260   8.152
   26        2.032   5.861   0.263   8.157
   27        2.032   5.861   0.262   8.156
   28        2.032   5.861   0.262   8.155
   29        2.032   5.862   0.266   8.161
   30        2.032   5.861   0.263   8.157
   31        2.032   5.862   0.264   8.158
   32        2.033   5.862   0.264   8.159
   33        2.035   5.867   0.280   8.182
   34        2.035   5.866   0.279   8.181
   35        2.035   5.867   0.281   8.184
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.282   8.185
   38        2.036   5.867   0.282   8.186
   39        2.036   5.867   0.283   8.187
   40        2.036   5.867   0.281   8.183
   41        2.035   5.866   0.283   8.184
   42        2.036   5.867   0.289   8.193
   43        2.036   5.868   0.290   8.194
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.292   8.197
   46        2.035   5.867   0.283   8.185
   47        2.035   5.868   0.288   8.191
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.285   8.189
   50        2.036   5.867   0.287   8.191
   51        2.037   5.868   0.292   8.197
   52        2.036   5.867   0.283   8.185
   53        2.037   5.868   0.291   8.195
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.283   8.186
   56        2.037   5.868   0.292   8.197
   57        2.037   5.867   0.291   8.196
   58        2.036   5.867   0.286   8.189
   59        2.037   5.867   0.289   8.193
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.291   8.196
   62        2.037   5.868   0.292   8.196
   63        2.038   5.869   0.296   8.203
   64        2.037   5.867   0.288   8.192
   65        0.330   6.407   5.829  12.566
   66        0.329   6.404   5.825  12.558
   67        0.331   6.407   5.828  12.566
   68        0.330   6.406   5.829  12.564
   69        0.330   6.407   5.828  12.565
   70        0.321   6.392   5.853  12.566
   71        0.330   6.407   5.830  12.568
   72        0.322   6.395   5.856  12.573
   73        0.316   6.381   5.837  12.534
   74        0.330   6.407   5.820  12.557
   75        0.323   6.396   5.850  12.569
   76        0.328   6.403   5.802  12.533
   77        0.330   6.409   5.822  12.561
   78        0.329   6.403   5.798  12.530
   79        0.328   6.403   5.803  12.534
   80        0.330   6.409   5.822  12.561
   81        0.324   6.400   5.846  12.571
   82        0.331   6.411   5.825  12.567
   83        0.331   6.411   5.825  12.567
   84        0.331   6.411   5.825  12.567
   85        0.332   6.413   5.832  12.577
   86        0.335   6.419   5.854  12.608
   87        0.335   6.419   5.855  12.609
   88        0.333   6.414   5.830  12.577
   89        0.336   6.421   5.859  12.616
   90        0.333   6.414   5.832  12.579
   91        0.333   6.414   5.836  12.583
   92        0.336   6.420   5.855  12.610
   93        0.331   6.409   5.851  12.590
   94        0.330   6.407   5.855  12.592
   95        0.327   6.402   5.866  12.595
   96        0.331   6.408   5.856  12.596
   97        0.330   6.407   5.800  12.537
   98        0.319   6.386   5.827  12.531
   99        0.330   6.408   5.800  12.539
  100        0.320   6.390   5.832  12.543
  101        0.331   6.409   5.801  12.541
  102        0.330   6.407   5.801  12.538
  103        0.330   6.408   5.801  12.540
  104        0.330   6.408   5.801  12.540
  105        0.331   6.410   5.826  12.567
  106        0.326   6.403   5.841  12.571
  107        0.331   6.411   5.826  12.568
  108        0.331   6.411   5.826  12.569
  109        0.329   6.404   5.827  12.560
  110        0.323   6.392   5.801  12.516
  111        0.324   6.394   5.801  12.519
  112        0.328   6.403   5.827  12.558
  113        0.323   6.393   5.804  12.520
  114        0.329   6.405   5.829  12.563
  115        0.329   6.405   5.828  12.562
  116        0.324   6.395   5.802  12.521
  117        0.331   6.408   5.857  12.597
  118        0.329   6.404   5.852  12.586
  119        0.332   6.409   5.852  12.592
  120        0.330   6.406   5.860  12.596
  121        0.332   6.410   5.852  12.595
  122        0.331   6.409   5.859  12.599
  123        0.331   6.408   5.858  12.598
  124        0.332   6.410   5.854  12.596
  125        0.332   6.413   5.868  12.614
  126        0.332   6.413   5.867  12.612
  127        0.333   6.414   5.869  12.616
  128        0.332   6.413   5.872  12.617
  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   0.799
  132        0.353   0.446   0.000   0.800
  133        0.353   0.446   0.000   0.800
  134        0.353   0.447   0.000   0.800
  135        0.353   0.447   0.000   0.800
  136        0.353   0.447   0.000   0.800
  137        0.351   0.439   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.351   0.439   0.000   0.790
  140        0.350   0.438   0.000   0.789
  141        0.350   0.438   0.000   0.788
  142        0.350   0.437   0.000   0.787
  143        0.351   0.439   0.000   0.789
  144        0.351   0.439   0.000   0.790
  145        0.353   0.445   0.000   0.798
  146        0.353   0.446   0.000   0.799
  147        0.353   0.445   0.000   0.798
  148        0.353   0.446   0.000   0.799
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.353   0.444   0.000   0.797
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.447   0.000   0.800
  155        0.353   0.447   0.000   0.800
  156        0.353   0.446   0.000   0.800
  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   3.414   0.000   4.962
  161        1.548   3.415   0.000   4.963
  162        1.548   3.414   0.000   4.962
  163        1.548   3.416   0.000   4.964
  164        1.548   3.415   0.000   4.963
  165        1.548   3.417   0.000   4.965
  166        1.548   3.417   0.000   4.966
  167        1.553   3.427   0.000   4.979
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.980
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.570   3.445   0.000   5.014
  176        1.571   3.446   0.000   5.017
  177        1.570   3.446   0.000   5.016
  178        1.570   3.447   0.000   5.017
  179        1.570   3.447   0.000   5.016
  180        1.570   3.447   0.000   5.017
  181        1.569   3.448   0.000   5.018
  182        1.571   3.446   0.000   5.017
  183        1.557   3.518   0.000   5.075
  184        1.558   3.521   0.000   5.078
  185        1.557   3.520   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   3.522   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   3.452   0.000   5.013
  192        1.561   3.447   0.000   5.008
  193        1.562   3.451   0.000   5.013
  194        1.562   3.451   0.000   5.012
  195        1.562   3.451   0.000   5.013
  196        1.562   3.450   0.000   5.012
  197        1.562   3.452   0.000   5.014
  198        1.562   3.450   0.000   5.011
  199        1.556   3.517   0.000   5.074
  200        1.556   3.514   0.000   5.070
  201        1.557   3.517   0.000   5.074
  202        1.556   3.516   0.000   5.072
  203        1.557   3.517   0.000   5.074
  204        1.556   3.516   0.000   5.073
  205        1.556   3.517   0.000   5.073
  206        1.557   3.517   0.000   5.073
  207        1.558   3.520   0.000   5.077
  208        1.557   3.518   0.000   5.076
  209        1.558   3.518   0.000   5.076
  210        1.558   3.521   0.000   5.079
  211        1.558   3.521   0.000   5.079
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.081
  214        1.558   3.520   0.000   5.078
  215        1.570   3.475   0.000   5.045
  216        1.557   3.520   0.000   5.077
  217        1.570   3.476   0.000   5.046
  218        1.557   3.521   0.000   5.079
  219        1.557   3.521   0.000   5.079
  220        1.557   3.522   0.000   5.079
  221        1.557   3.523   0.000   5.080
  222        1.557   3.521   0.000   5.078
  223        1.556   3.516   0.000   5.072
  224        1.556   3.515   0.000   5.071
  225        1.556   3.516   0.000   5.073
  226        1.556   3.515   0.000   5.071
  227        1.556   3.514   0.000   5.070
  228        1.556   3.514   0.000   5.070
  229        1.556   3.514   0.000   5.070
  230        1.556   3.515   0.000   5.071
  231        1.556   3.517   0.000   5.073
  232        1.557   3.518   0.000   5.074
  233        1.557   3.518   0.000   5.075
  234        1.556   3.517   0.000   5.073
  235        1.569   3.475   0.000   5.044
  236        1.556   3.516   0.000   5.072
  237        1.569   3.476   0.000   5.045
  238        1.557   3.518   0.000   5.074
  239        1.570   3.446   0.000   5.016
  240        1.563   3.453   0.000   5.016
  241        1.563   3.453   0.000   5.017
  242        1.571   3.446   0.000   5.017
  243        1.563   3.454   0.000   5.017
  244        1.571   3.447   0.000   5.018
  245        1.570   3.447   0.000   5.018
  246        1.563   3.455   0.000   5.018
  247        1.557   3.524   0.000   5.081
  248        1.557   3.523   0.000   5.080
  249        1.557   3.525   0.000   5.082
  250        1.557   3.523   0.000   5.080
  251        1.558   3.524   0.000   5.082
  252        1.557   3.522   0.000   5.079
  253        1.557   3.524   0.000   5.081
  254        1.557   3.523   0.000   5.080
  255        1.567   3.445   0.000   5.013
  256        1.561   3.451   0.000   5.013
  257        1.561   3.452   0.000   5.014
  258        1.567   3.444   0.000   5.012
  259        1.561   3.453   0.000   5.014
  260        1.567   3.445   0.000   5.012
  261        1.567   3.448   0.000   5.015
  262        1.561   3.452   0.000   5.014
  263        1.556   3.518   0.000   5.074
  264        1.556   3.517   0.000   5.073
  265        1.556   3.518   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.073
  268        1.557   3.518   0.000   5.075
  269        1.557   3.518   0.000   5.075
  270        1.557   3.518   0.000   5.074
  271        1.557   3.523   0.000   5.080
  272        1.557   3.523   0.000   5.079
  273        1.557   3.521   0.000   5.078
  274        1.557   3.523   0.000   5.080
  275        1.557   3.522   0.000   5.079
  276        1.557   3.523   0.000   5.080
  277        1.557   3.523   0.000   5.079
  278        1.557   3.522   0.000   5.079
  279        1.562   3.448   0.000   5.010
  280        1.557   3.454   0.000   5.011
  281        1.557   3.454   0.000   5.011
  282        1.562   3.448   0.000   5.010
  283        1.557   3.455   0.000   5.012
  284        1.562   3.449   0.000   5.011
  285        1.563   3.450   0.000   5.013
  286        1.557   3.456   0.000   5.013
  287        1.568   3.439   0.000   5.007
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.440   0.000   5.008
  291        1.567   3.438   0.000   5.006
  292        1.568   3.440   0.000   5.008
  293        1.567   3.439   0.000   5.006
  294        1.568   3.440   0.000   5.008
  295        1.556   3.511   0.000   5.067
  296        1.557   3.512   0.000   5.069
  297        1.556   3.511   0.000   5.067
  298        1.557   3.513   0.000   5.070
  299        1.557   3.512   0.000   5.069
  300        1.557   3.513   0.000   5.070
  301        1.557   3.512   0.000   5.069
  302        1.557   3.513   0.000   5.070
  303        1.557   3.521   0.000   5.078
  304        1.557   3.522   0.000   5.079
  305        1.557   3.521   0.000   5.078
  306        1.557   3.523   0.000   5.080
  307        1.557   3.525   0.000   5.082
  308        1.557   3.523   0.000   5.081
  309        1.557   3.526   0.000   5.083
  310        1.557   3.522   0.000   5.079
  311        1.557   3.453   0.000   5.009
  312        1.557   3.450   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.453   0.000   5.009
  317        1.557   3.454   0.000   5.011
  318        1.557   3.452   0.000   5.008
  319        1.568   3.444   0.000   5.012
  320        1.569   3.441   0.000   5.010
  321        1.568   3.446   0.000   5.014
  322        1.568   3.441   0.000   5.010
  323        1.569   3.441   0.000   5.010
  324        1.568   3.441   0.000   5.010
  325        1.568   3.442   0.000   5.010
  326        1.569   3.442   0.000   5.011
  327        1.557   3.512   0.000   5.069
  328        1.557   3.510   0.000   5.067
  329        1.557   3.513   0.000   5.070
  330        1.557   3.510   0.000   5.067
  331        1.557   3.512   0.000   5.069
  332        1.557   3.513   0.000   5.070
  333        1.557   3.512   0.000   5.069
  334        1.557   3.514   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.522   0.000   5.080
  337        1.570   3.480   0.000   5.050
  338        1.557   3.522   0.000   5.080
  339        1.557   3.523   0.000   5.080
  340        1.557   3.522   0.000   5.079
  341        1.557   3.523   0.000   5.080
  342        1.557   3.523   0.000   5.080
  343        1.552   3.512   0.000   5.063
  344        1.552   3.510   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.063
  347        1.552   3.511   0.000   5.062
  348        1.551   3.511   0.000   5.062
  349        1.552   3.513   0.000   5.065
  350        1.552   3.513   0.000   5.065
  351        1.557   3.510   0.000   5.067
  352        1.556   3.507   0.000   5.064
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.509   0.000   5.067
  357        1.557   3.510   0.000   5.068
  358        1.557   3.509   0.000   5.067
  359        1.557   3.512   0.000   5.069
  360        1.557   3.513   0.000   5.070
  361        1.557   3.513   0.000   5.070
  362        1.557   3.512   0.000   5.069
  363        1.569   3.470   0.000   5.039
  364        1.557   3.512   0.000   5.069
  365        1.569   3.470   0.000   5.040
  366        1.557   3.513   0.000   5.070
  367        2.262   6.289   2.006  10.557
  368        2.262   6.290   2.009  10.561
--------------------------------------------------
tot        475.4901538.306 393.3212407.116
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.001  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.003
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.000  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.002
   19        0.000   0.000   0.001   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.002
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.001   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.005
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.000  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.009  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.009  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.713   3.796
   66        0.014   0.069   3.721   3.804
   67        0.014   0.070   3.715   3.799
   68        0.014   0.070   3.716   3.799
   69        0.014   0.070   3.716   3.799
   70        0.016   0.066   3.648   3.730
   71        0.014   0.070   3.712   3.796
   72        0.016   0.067   3.645   3.727
   73        0.019   0.071   3.725   3.816
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.664   3.748
   76        0.017   0.076   3.814   3.907
   77        0.015   0.071   3.736   3.822
   78        0.017   0.076   3.820   3.913
   79        0.017   0.076   3.814   3.907
   80        0.015   0.071   3.737   3.823
   81        0.016   0.068   3.674   3.758
   82        0.014   0.070   3.730   3.814
   83        0.014   0.070   3.731   3.815
   84        0.014   0.071   3.731   3.815
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.627   3.705
   87        0.012   0.066   3.630   3.708
   88        0.016   0.073   3.721   3.810
   89        0.012   0.066   3.620   3.698
   90        0.016   0.073   3.718   3.807
   91        0.015   0.073   3.710   3.798
   92        0.012   0.066   3.625   3.703
   93        0.015   0.068   3.621   3.704
   94        0.015   0.068   3.613   3.696
   95        0.016   0.066   3.570   3.652
   96        0.015   0.068   3.610   3.693
   97       -0.017  -0.078  -3.821  -3.917
   98       -0.020  -0.073  -3.746  -3.839
   99       -0.017  -0.078  -3.822  -3.918
  100       -0.019  -0.074  -3.740  -3.833
  101       -0.017  -0.078  -3.822  -3.918
  102       -0.017  -0.078  -3.821  -3.916
  103       -0.017  -0.078  -3.821  -3.916
  104       -0.017  -0.078  -3.822  -3.917
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.068  -3.687  -3.771
  107       -0.014  -0.070  -3.725  -3.809
  108       -0.014  -0.070  -3.724  -3.808
  109       -0.015  -0.070  -3.718  -3.803
  110       -0.019  -0.076  -3.811  -3.906
  111       -0.019  -0.077  -3.813  -3.908
  112       -0.015  -0.070  -3.715  -3.800
  113       -0.019  -0.076  -3.807  -3.902
  114       -0.015  -0.070  -3.713  -3.798
  115       -0.015  -0.071  -3.715  -3.801
  116       -0.019  -0.077  -3.812  -3.907
  117       -0.015  -0.067  -3.605  -3.687
  118       -0.015  -0.067  -3.620  -3.703
  119       -0.015  -0.068  -3.627  -3.710
  120       -0.015  -0.067  -3.595  -3.677
  121       -0.015  -0.068  -3.625  -3.709
  122       -0.015  -0.067  -3.598  -3.680
  123       -0.015  -0.067  -3.601  -3.683
  124       -0.015  -0.068  -3.617  -3.700
  125       -0.012  -0.063  -3.551  -3.626
  126       -0.012  -0.063  -3.553  -3.628
  127       -0.012  -0.063  -3.551  -3.627
  128       -0.013  -0.063  -3.534  -3.610
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.001
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.000   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.001
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.001
  151        0.001   0.001   0.000   0.001
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.001
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.014   0.000   0.014
  176       -0.000   0.013   0.000   0.013
  177        0.000   0.020   0.000   0.020
  178       -0.000   0.007   0.000   0.007
  179       -0.000   0.017   0.000   0.017
  180       -0.000   0.010   0.000   0.009
  181       -0.001   0.011   0.000   0.011
  182       -0.000   0.019   0.000   0.019
  183       -0.006  -0.160   0.000  -0.167
  184       -0.007  -0.170   0.000  -0.177
  185       -0.006  -0.161   0.000  -0.167
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.168   0.000  -0.175
  188       -0.007  -0.169   0.000  -0.176
  189       -0.007  -0.168   0.000  -0.175
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.317
  192       -0.012  -0.304   0.000  -0.316
  193       -0.013  -0.308   0.000  -0.321
  194       -0.012  -0.300   0.000  -0.312
  195       -0.013  -0.308   0.000  -0.321
  196       -0.012  -0.307   0.000  -0.319
  197       -0.012  -0.304   0.000  -0.317
  198       -0.012  -0.311   0.000  -0.323
  199        0.007   0.158   0.000   0.165
  200        0.007   0.160   0.000   0.167
  201        0.007   0.161   0.000   0.168
  202        0.007   0.158   0.000   0.165
  203        0.007   0.161   0.000   0.168
  204        0.006   0.156   0.000   0.162
  205        0.007   0.158   0.000   0.165
  206        0.006   0.160   0.000   0.166
  207        0.007   0.168   0.000   0.175
  208        0.007   0.164   0.000   0.170
  209        0.006   0.165   0.000   0.171
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.176   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.165   0.000   0.171
  215        0.006   0.096   0.000   0.102
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.091   0.000  -0.096
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.152   0.000  -0.159
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.154   0.000  -0.161
  224        0.006   0.150   0.000   0.156
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.154   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.153   0.000  -0.159
  229       -0.007  -0.161   0.000  -0.167
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.159
  232        0.006   0.160   0.000   0.166
  233        0.006   0.158   0.000   0.164
  234        0.006   0.153   0.000   0.159
  235        0.006   0.091   0.000   0.097
  236        0.006   0.154   0.000   0.160
  237        0.006   0.090   0.000   0.096
  238        0.006   0.160   0.000   0.166
  239       -0.000  -0.006   0.000  -0.007
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242       -0.000  -0.004   0.000  -0.004
  243       -0.013  -0.318   0.000  -0.331
  244       -0.000  -0.005   0.000  -0.005
  245       -0.000  -0.006   0.000  -0.006
  246       -0.013  -0.319   0.000  -0.332
  247        0.007   0.154   0.000   0.161
  248        0.006   0.152   0.000   0.158
  249        0.006   0.148   0.000   0.154
  250        0.007   0.160   0.000   0.166
  251        0.006   0.155   0.000   0.161
  252        0.007   0.160   0.000   0.167
  253        0.007   0.160   0.000   0.167
  254        0.006   0.153   0.000   0.160
  255        0.000   0.008   0.000   0.008
  256        0.013   0.304   0.000   0.316
  257        0.012   0.303   0.000   0.316
  258        0.000   0.004   0.000   0.004
  259        0.012   0.292   0.000   0.304
  260        0.000   0.000   0.000   0.001
  261        0.000   0.004   0.000   0.004
  262        0.012   0.303   0.000   0.315
  263       -0.007  -0.159   0.000  -0.166
  264       -0.006  -0.151   0.000  -0.157
  265       -0.006  -0.148   0.000  -0.154
  266       -0.007  -0.161   0.000  -0.168
  267       -0.006  -0.151   0.000  -0.158
  268       -0.007  -0.163   0.000  -0.170
  269       -0.007  -0.161   0.000  -0.167
  270       -0.006  -0.154   0.000  -0.160
  271        0.007   0.160   0.000   0.166
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.154   0.000  -0.161
  276        0.007   0.159   0.000   0.166
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.155   0.000  -0.161
  279        0.001   0.023   0.000   0.024
  280        0.013   0.306   0.000   0.318
  281        0.013   0.305   0.000   0.318
  282        0.001   0.024   0.000   0.025
  283        0.012   0.295   0.000   0.306
  284        0.001   0.025   0.000   0.026
  285        0.000   0.028   0.000   0.028
  286        0.013   0.301   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.014   0.000   0.014
  289        0.000   0.013   0.000   0.013
  290       -0.001  -0.006   0.000  -0.007
  291       -0.000   0.020   0.000   0.020
  292       -0.001  -0.012   0.000  -0.012
  293       -0.001  -0.041   0.000  -0.041
  294        0.000   0.016   0.000   0.016
  295        0.005   0.142   0.000   0.147
  296        0.006   0.157   0.000   0.164
  297        0.006   0.149   0.000   0.154
  298        0.006   0.160   0.000   0.166
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.159   0.000   0.165
  302        0.006   0.157   0.000   0.163
  303        0.006   0.153   0.000   0.159
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.152   0.000   0.158
  307        0.006   0.144   0.000   0.150
  308        0.006   0.151   0.000   0.157
  309        0.006   0.147   0.000   0.153
  310        0.006   0.147   0.000   0.153
  311       -0.012  -0.297   0.000  -0.309
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.292   0.000  -0.304
  317       -0.012  -0.294   0.000  -0.306
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.004   0.000   0.004
  320        0.001   0.012   0.000   0.013
  321        0.001   0.018   0.000   0.019
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.009   0.000   0.010
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.003   0.000  -0.003
  326        0.001   0.013   0.000   0.014
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.157   0.000  -0.164
  329       -0.007  -0.162   0.000  -0.168
  330       -0.006  -0.148   0.000  -0.154
  331       -0.006  -0.161   0.000  -0.167
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.161   0.000  -0.167
  335       -0.006  -0.082   0.000  -0.088
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.163
  339       -0.007  -0.162   0.000  -0.169
  340       -0.006  -0.157   0.000  -0.163
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.162   0.000  -0.169
  343        0.005   0.138   0.000   0.144
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.156
  346        0.005   0.138   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.139   0.000   0.144
  349        0.005   0.135   0.000   0.140
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.162   0.000  -0.168
  353       -0.007  -0.165   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.168   0.000  -0.175
  356       -0.007  -0.168   0.000  -0.174
  357       -0.007  -0.166   0.000  -0.172
  358       -0.007  -0.169   0.000  -0.176
  359        0.007   0.158   0.000   0.165
  360        0.007   0.160   0.000   0.166
  361        0.007   0.158   0.000   0.165
  362        0.007   0.159   0.000   0.166
  363        0.006   0.093   0.000   0.098
  364        0.007   0.159   0.000   0.166
  365        0.006   0.087   0.000   0.093
  366        0.007   0.159   0.000   0.166
  367        0.002   0.005   0.047   0.054
  368       -0.000  -0.000  -0.003  -0.003
--------------------------------------------------
tot         -0.001   0.013  -0.152  -0.140
 
    FORLOC:  cpu time    0.4739: real time    0.4733
    FORNL :  cpu time  764.3098: real time  764.4198
    STRESS:  cpu time  910.7066: real time  910.8888
    FORCOR:  cpu time    1.3248: real time    1.3307
    OFIELD:  cpu time    0.0020: real time    0.0023

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9108.39361  9108.39361  9108.39361
  Ewald  -56397.03207-56534.79258-57141.00246  -736.69891  -490.59343  -725.86484
  Hartree 41584.51538 41515.18762 40976.86073  -423.06751  -402.38362  -497.16361
  E(xc)  -15303.78837-15304.82308-15304.25883    -1.13044    -0.60145    -0.99385
  Local  -27326.17645-27118.77487-25988.87351  1149.63779   897.84538  1220.24726
  n-local -8773.53130 -8777.66780 -8774.02552     0.45215     3.09948     1.84015
  augment 12414.80004 12412.32964 12419.95235     1.01249    -1.65444    -1.62315
  Kinetic 44692.32648 44699.47866 44701.98200     9.86833    -6.25338     3.31363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.49269    -0.66879    -0.97163     0.07390    -0.54146    -0.24441
  in kB      -0.13599    -0.18459    -0.26818     0.02040    -0.14945    -0.06746
  external pressure =       -0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5804.71
      direct lattice vectors                 reciprocal lattice vectors
    17.986185544 -0.077018660 -0.101189828     0.055601039  0.000242035  0.000315787
    -0.077304603 17.933871348 -0.134306947     0.000241144  0.055764582  0.000418407
    -0.101631682 -0.134597845 17.997565990     0.000314412  0.000417504  0.055567967

  length of vectors
    17.986635085 17.934540860 17.998356234     0.055602462  0.055766673  0.055570425


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.622E+02 0.106E+03   -.157E+03 -.616E+02 -.105E+03   -.213E+01 -.672E+00 -.418E+00
   0.156E+03 0.543E+02 0.980E+02   -.154E+03 -.540E+02 -.960E+02   -.189E+01 -.349E+00 -.206E+01
   0.155E+03 0.591E+02 0.110E+03   -.153E+03 -.587E+02 -.108E+03   -.174E+01 -.428E+00 -.207E+01
   0.160E+03 0.661E+02 0.932E+02   -.157E+03 -.653E+02 -.927E+02   -.222E+01 -.776E+00 -.438E+00
   0.148E+03 0.551E+02 0.127E+03   -.146E+03 -.550E+02 -.125E+03   -.175E+01 -.934E-01 -.238E+01
   0.154E+03 0.683E+02 0.726E+02   -.152E+03 -.674E+02 -.719E+02   -.250E+01 -.867E+00 -.731E+00
   0.152E+03 0.645E+02 0.123E+03   -.150E+03 -.640E+02 -.123E+03   -.219E+01 -.522E+00 -.457E+00
   0.148E+03 0.691E+02 0.735E+02   -.146E+03 -.684E+02 -.713E+02   -.201E+01 -.634E+00 -.231E+01
   -.757E+02 -.634E+02 0.159E+03   0.743E+02 0.618E+02 -.156E+03   0.141E+01 0.164E+01 -.237E+01
   -.716E+02 -.675E+02 0.958E+02   0.701E+02 0.657E+02 -.934E+02   0.157E+01 0.176E+01 -.242E+01
   -.776E+02 -.677E+02 0.156E+03   0.761E+02 0.661E+02 -.153E+03   0.147E+01 0.160E+01 -.223E+01
   -.746E+02 -.842E+02 0.985E+02   0.731E+02 0.824E+02 -.960E+02   0.150E+01 0.182E+01 -.253E+01
   -.957E+02 -.636E+02 0.137E+03   0.942E+02 0.619E+02 -.135E+03   0.149E+01 0.165E+01 -.226E+01
   -.999E+02 -.638E+02 0.125E+03   0.985E+02 0.621E+02 -.122E+03   0.149E+01 0.166E+01 -.239E+01
   -.950E+02 -.697E+02 0.141E+03   0.936E+02 0.680E+02 -.139E+03   0.144E+01 0.172E+01 -.241E+01
   -.966E+02 -.669E+02 0.122E+03   0.951E+02 0.653E+02 -.120E+03   0.150E+01 0.161E+01 -.226E+01
   -.982E+02 0.164E+03 -.108E+03   0.969E+02 -.162E+03 0.107E+03   0.124E+01 -.182E+01 0.134E+01
   -.121E+03 0.125E+03 -.687E+02   0.120E+03 -.123E+03 0.674E+02   0.107E+01 -.226E+01 0.124E+01
   -.939E+02 0.172E+03 -.105E+03   0.927E+02 -.170E+03 0.104E+03   0.122E+01 -.180E+01 0.109E+01
   -.123E+03 0.132E+03 -.700E+02   0.122E+03 -.130E+03 0.686E+02   0.115E+01 -.234E+01 0.136E+01
   -.140E+03 0.127E+03 -.828E+02   0.139E+03 -.125E+03 0.816E+02   0.113E+01 -.227E+01 0.119E+01
   -.135E+03 0.131E+03 -.769E+02   0.134E+03 -.128E+03 0.756E+02   0.115E+01 -.233E+01 0.132E+01
   -.145E+03 0.134E+03 -.849E+02   0.144E+03 -.132E+03 0.836E+02   0.112E+01 -.235E+01 0.130E+01
   -.133E+03 0.129E+03 -.742E+02   0.132E+03 -.126E+03 0.730E+02   0.114E+01 -.231E+01 0.122E+01
   0.170E+03 -.413E+02 -.138E+03   -.168E+03 0.397E+02 0.137E+03   -.199E+01 0.161E+01 0.115E+01
   0.163E+03 -.358E+02 -.129E+03   -.161E+03 0.343E+02 0.128E+03   -.198E+01 0.150E+01 0.122E+01
   0.170E+03 -.438E+02 -.139E+03   -.168E+03 0.422E+02 0.138E+03   -.193E+01 0.158E+01 0.119E+01
   0.167E+03 -.447E+02 -.130E+03   -.165E+03 0.431E+02 0.128E+03   -.203E+01 0.161E+01 0.119E+01
   0.140E+03 -.605E+02 -.162E+03   -.138E+03 0.595E+02 0.161E+03   -.210E+01 0.101E+01 0.103E+01
   0.164E+03 -.398E+02 -.123E+03   -.162E+03 0.382E+02 0.122E+03   -.208E+01 0.161E+01 0.121E+01
   0.139E+03 -.768E+02 -.158E+03   -.137E+03 0.758E+02 0.157E+03   -.213E+01 0.104E+01 0.969E+00
   0.161E+03 -.399E+02 -.125E+03   -.159E+03 0.384E+02 0.124E+03   -.200E+01 0.151E+01 0.122E+01
   0.118E+03 0.819E+02 0.106E+03   -.117E+03 -.805E+02 -.105E+03   -.808E+00 -.138E+01 -.114E+01
   0.656E+02 0.958E+02 0.931E+02   -.642E+02 -.946E+02 -.920E+02   -.134E+01 -.123E+01 -.119E+01
   0.115E+03 0.751E+02 0.108E+03   -.115E+03 -.738E+02 -.107E+03   -.707E+00 -.128E+01 -.100E+01
   0.660E+02 0.925E+02 0.904E+02   -.645E+02 -.912E+02 -.892E+02   -.145E+01 -.136E+01 -.126E+01
   0.333E+02 0.933E+02 0.920E+02   -.318E+02 -.921E+02 -.908E+02   -.152E+01 -.125E+01 -.115E+01
   0.530E+02 0.957E+02 0.917E+02   -.514E+02 -.944E+02 -.904E+02   -.155E+01 -.134E+01 -.127E+01
   0.342E+02 0.882E+02 0.949E+02   -.326E+02 -.868E+02 -.936E+02   -.163E+01 -.140E+01 -.128E+01
   0.507E+02 0.918E+02 0.891E+02   -.493E+02 -.906E+02 -.880E+02   -.140E+01 -.122E+01 -.120E+01
   -.739E+02 -.187E+03 0.119E+03   0.725E+02 0.186E+03 -.118E+03   0.144E+01 0.111E+01 -.114E+01
   -.838E+02 -.190E+03 0.124E+03   0.827E+02 0.189E+03 -.123E+03   0.111E+01 0.171E+01 -.992E+00
   -.643E+02 -.185E+03 0.125E+03   0.630E+02 0.183E+03 -.123E+03   0.123E+01 0.183E+01 -.104E+01
   -.867E+02 -.187E+03 0.119E+03   0.854E+02 0.186E+03 -.118E+03   0.131E+01 0.106E+01 -.109E+01
   -.149E+03 -.168E+03 0.141E+03   0.148E+03 0.166E+03 -.140E+03   0.685E+00 0.171E+01 -.777E+00
   -.962E+02 -.187E+03 0.118E+03   0.949E+02 0.186E+03 -.117E+03   0.128E+01 0.104E+01 -.110E+01
   -.154E+03 -.172E+03 0.140E+03   0.153E+03 0.171E+03 -.139E+03   0.703E+00 0.109E+01 -.888E+00
   -.934E+02 -.190E+03 0.119E+03   0.923E+02 0.188E+03 -.118E+03   0.111E+01 0.178E+01 -.976E+00
   -.985E+02 0.138E+03 -.726E+02   0.968E+02 -.136E+03 0.715E+02   0.170E+01 -.131E+01 0.114E+01
   -.105E+03 0.147E+03 -.876E+02   0.104E+03 -.145E+03 0.867E+02   0.158E+01 -.212E+01 0.880E+00
   -.955E+02 0.142E+03 -.681E+02   0.938E+02 -.140E+03 0.671E+02   0.161E+01 -.215E+01 0.101E+01
   -.102E+03 0.136E+03 -.925E+02   0.101E+03 -.134E+03 0.914E+02   0.162E+01 -.131E+01 0.103E+01
   -.136E+03 0.145E+03 -.532E+02   0.135E+03 -.143E+03 0.522E+02   0.149E+01 -.215E+01 0.984E+00
   -.122E+03 0.137E+03 -.103E+03   0.121E+03 -.136E+03 0.102E+03   0.157E+01 -.122E+01 0.102E+01
   -.137E+03 0.131E+03 -.541E+02   0.135E+03 -.130E+03 0.530E+02   0.152E+01 -.136E+01 0.114E+01
   -.122E+03 0.140E+03 -.102E+03   0.120E+03 -.138E+03 0.101E+03   0.146E+01 -.206E+01 0.873E+00
   0.754E+02 -.134E+03 -.124E+03   -.737E+02 0.132E+03 0.122E+03   -.166E+01 0.114E+01 0.206E+01
   0.585E+02 -.136E+03 -.161E+03   -.571E+02 0.135E+03 0.159E+03   -.136E+01 0.956E+00 0.189E+01
   0.766E+02 -.132E+03 -.119E+03   -.752E+02 0.131E+03 0.117E+03   -.140E+01 0.108E+01 0.194E+01
   0.591E+02 -.133E+03 -.169E+03   -.575E+02 0.132E+03 0.167E+03   -.151E+01 0.110E+01 0.207E+01
   0.312E+02 -.134E+03 -.134E+03   -.296E+02 0.133E+03 0.132E+03   -.160E+01 0.995E+00 0.192E+01
   0.366E+02 -.137E+03 -.158E+03   -.349E+02 0.136E+03 0.156E+03   -.168E+01 0.109E+01 0.194E+01
   0.284E+02 -.138E+03 -.135E+03   -.266E+02 0.137E+03 0.133E+03   -.174E+01 0.117E+01 0.206E+01
   0.357E+02 -.137E+03 -.156E+03   -.342E+02 0.136E+03 0.155E+03   -.152E+01 0.997E+00 0.180E+01
   0.146E+03 -.116E+03 -.829E+01   -.145E+03 0.117E+03 0.715E+01   -.761E+00 -.652E+00 0.114E+01
   0.150E+03 -.118E+03 -.366E+02   -.149E+03 0.118E+03 0.357E+02   -.666E+00 -.627E+00 0.969E+00
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   0.117E+03 -.119E+03 0.116E+03   -.114E+03 0.130E+03 -.114E+03   -.302E+01 -.110E+02 -.115E+01
   0.115E+03 -.118E+03 0.123E+03   -.112E+03 0.129E+03 -.122E+03   -.305E+01 -.110E+02 -.111E+01
   0.120E+03 -.118E+03 0.116E+03   -.117E+03 0.129E+03 -.115E+03   -.308E+01 -.110E+02 -.118E+01
   0.117E+03 -.120E+03 0.121E+03   -.114E+03 0.131E+03 -.120E+03   -.301E+01 -.110E+02 -.108E+01
   -.243E+02 -.219E+03 -.150E+02   0.277E+02 0.229E+03 0.169E+02   -.341E+01 -.101E+02 -.186E+01
   0.116E+03 -.118E+03 0.125E+03   -.113E+03 0.129E+03 -.123E+03   -.300E+01 -.110E+02 -.111E+01
   -.252E+02 -.226E+03 -.162E+02   0.285E+02 0.236E+03 0.182E+02   -.333E+01 -.101E+02 -.201E+01
   0.115E+03 -.119E+03 0.124E+03   -.112E+03 0.130E+03 -.123E+03   -.308E+01 -.110E+02 -.119E+01
   0.358E+02 -.280E+02 -.406E+01   -.360E+02 0.281E+02 0.416E+01   0.121E+00 -.760E-01 -.746E-01
   0.332E+02 -.366E+02 0.108E+01   -.334E+02 0.367E+02 -.942E+00   0.171E+00 -.861E-01 -.118E+00
 -----------------------------------------------------------------------------------------------
   0.657E+02 0.314E+02 0.288E+02   -.168E-11 -.168E-11 0.111E-11   -.652E+02 -.312E+02 -.284E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34420      1.40415      1.35838         0.004835     -0.004007      0.015110
      1.28226      1.33402     10.37031         0.007993      0.004393     -0.048723
      1.30072     10.37227      1.29356         0.003425     -0.002559      0.016075
      1.25288     10.30431     10.29724         0.001002      0.000798     -0.006778
     10.34304      1.35902      1.29364         0.001693      0.001263      0.018912
     10.29895      1.29381     10.32626        -0.011002     -0.008231     -0.012014
     10.30271     10.32818      1.22220         0.042119     -0.005016      0.050527
     10.25002     10.26636     10.25890         0.019532      0.014080     -0.015042
      7.64102      7.65211      1.27256        -0.020467      0.015498     -0.001516
      7.60067      7.59233     10.31633        -0.006377     -0.040323     -0.007563
      7.60817     16.62019      1.20766         0.007516      0.004669      0.004256
      7.55645     16.53973     10.24461         0.006279      0.002818     -0.009115
     16.64467      7.61386      1.24044         0.018414      0.000131      0.015692
     16.59151      7.54272     10.24865         0.008758      0.009484      0.001344
     16.60286     16.56996      1.17274        -0.011450      0.008972      0.009300
     16.55932     16.50861     10.18170        -0.000227     -0.006712     -0.021400
      7.66292      1.22600      7.60911        -0.050035      0.026186      0.035467
      7.64872      1.22842     16.60628         0.007539      0.014356     -0.010374
      7.63423     10.19730      7.54572        -0.027669     -0.012529     -0.006339
      7.60725     10.19519     16.53981        -0.026904      0.012486     -0.003228
     16.69702      1.25684      7.55447         0.003575      0.003826     -0.016968
     16.63874      1.18977     16.55728        -0.036504      0.002270      0.040302
     16.65135     10.22403      7.48999         0.002060      0.017818      0.004596
     16.60505     10.15524     16.48752         0.003896      0.012049     -0.010519
      1.33663      7.60407      7.68800         0.038839     -0.015353      0.007870
      1.28909      7.53307     16.68911         0.019691      0.001931      0.008922
      1.29520     16.56341      7.61952         0.015947     -0.007267      0.003271
      1.25570     16.49961     16.62269         0.005957     -0.026923      0.055164
     10.37117      7.63968      7.64470         0.006958      0.007499      0.027136
     10.29361      7.49676     16.64138         0.006279     -0.011753      0.000677
     10.33577     16.59788      7.58196         0.036203      0.021251      0.015076
     10.24907     16.45648     16.56989         0.010610     -0.009685      0.005885
      5.71648      5.79798      5.77630        -0.012235      0.014388      0.044840
      5.73014      5.71435     14.78880         0.024969      0.018673     -0.033983
      5.66569     14.76355      5.71260        -0.006823      0.028996     -0.006044
      5.69626     14.67041     14.72380         0.030667     -0.021442     -0.009183
     14.78077      5.74666      5.73148         0.017406      0.003884     -0.004834
     14.72922      5.66927     14.74132        -0.004901      0.004700     -0.017379
     14.74798     14.70127      5.66985         0.004439      0.015065      0.008621
     14.68587     14.63861     14.66842        -0.000913      0.004752     -0.022637
      3.04953      3.11954      5.77676         0.005188      0.015223      0.033392
      3.00565      3.05672     14.78139         0.030193      0.072217      0.016465
      3.01002     12.09238      5.70869        -0.005400      0.004133      0.013771
      2.96989     12.02748     14.71491         0.001658     -0.010677      0.003463
     12.13705      3.06458      5.71947         0.009616     -0.014836      0.034206
     12.01225      3.01898     14.73232        -0.019191      0.008975     -0.001614
     12.09625     12.03386      5.65485        -0.006146     -0.009673      0.035717
     11.97089     11.98881     14.66310        -0.018912      0.024831     -0.005453
      3.11407      5.72580      3.02773         0.013712      0.017232      0.007198
      3.06722      5.66381     12.04883         0.041589      0.004985     -0.041000
      3.07581     14.69249      2.96729         0.003352     -0.013177     -0.009634
      3.03206     14.61846     11.97393         0.030023     -0.037018     -0.028903
     12.13864      5.68862      2.98593         0.002230     -0.018330     -0.008000
     12.08234      5.63076     12.00408        -0.007861      0.012078      0.000721
     12.09943     14.64850      2.91321         0.004018      0.013708      0.004713
     12.03826     14.59434     11.94032        -0.005444     -0.016207     -0.018339
      5.80936      3.06232      3.13280         0.024698      0.020156      0.030552
      5.76491      2.97642     12.17023         0.041577      0.012497     -0.018463
      5.77061     12.02795      3.07569         0.038984     -0.000463      0.026237
      5.72716     11.95767     12.09513         0.017291     -0.023516      0.027660
     14.81911      3.01587      3.09118         0.035653     -0.018286      0.012159
     14.76061      2.95549     12.09553        -0.025229      0.021349      0.008801
     14.77880     11.99049      3.02003         0.027678      0.011030     -0.000124
     14.72087     11.91770     12.03590         0.009109     -0.005932      0.013474
      2.07357      4.30505     17.94806         0.011271      0.003970     -0.011910
      2.11635      4.37572      8.94855         0.078779     -0.019060     -0.020892
      2.03462     13.27133     17.87892         0.011759      0.004032     -0.041057
      2.08372     13.33947      8.88332         0.004643      0.016769     -0.000089
     11.07371      4.26922     17.89622        -0.042378     -0.060967     -0.043885
     11.16419      4.31632      8.94452        -0.077826      0.045970      0.007840
     11.03597     13.22822     17.83088        -0.065830      0.070506     -0.027232
     11.12249     13.27762      8.87642        -0.050250      0.095369      0.008221
      8.93700      2.12618      4.31216         0.070663     -0.043255      0.026701
      8.90918      2.08655     13.37088        -0.004647      0.015549     -0.052094
      8.91140     11.08187      4.24364        -0.007452      0.016598      0.049617
      8.85701     11.06819     13.30666        -0.011756     -0.010495     -0.033057
     17.94298      2.11606      4.30725         0.033694     -0.039049      0.059307
     17.87995      2.06175     13.32296        -0.056650      0.005958     -0.031186
     17.88947     11.09636      4.24935         0.068167     -0.041236      0.024208
     17.85351     11.01945     13.24708         0.039078     -0.035634     -0.015565
      8.97432      6.67139      4.34958        -0.082263     -0.040764      0.058898
      8.86021     15.51655     13.34651         0.054647     -0.004602     -0.001208
     17.88079      6.51920     13.36045         0.046740      0.029484     -0.004782
     -0.09078     15.62530      4.38713         0.041940      0.046073      0.026441
      4.44484      8.91265      6.65164         0.004090      0.023710     -0.011677
      4.38809      8.84642     15.64438         0.003565      0.030504     -0.029601
      4.46596     -0.06081      6.69930        -0.009740      0.090305      0.036785
      4.44097     -0.13616     15.72515         0.050602      0.009020      0.019385
     13.44376      8.87282      6.58550         0.042020      0.004883      0.076358
     13.40040      8.79800     15.60968        -0.004636     -0.002477     -0.085180
     13.42206     17.82161      6.53677         0.015369      0.019915      0.025501
     13.42439     -0.16456     15.66043        -0.026438      0.027610     -0.017661
      2.04428     17.80140     13.31602         0.023799     -0.023254     -0.035490
      2.13203      8.90434      4.37000         0.008404      0.007048      0.016945
     11.10220     17.82409      4.25318        -0.076258     -0.017290      0.019356
     11.08796      8.80390     13.33215        -0.037746      0.016055     -0.013156
      6.74438      4.47351     -0.05745         0.028446      0.032135     -0.017590
      6.65377      4.42111      8.99295         0.020286     -0.068332      0.012261
      6.70679     13.43641     -0.12056         0.037941      0.009435      0.041236
      6.61317     13.38516      8.92231         0.036919     -0.049836      0.009610
     15.73599      4.43471     -0.10426         0.009831     -0.024735      0.002544
     15.68450      4.36719      8.89028         0.007422     -0.021577      0.006654
     15.69370     13.39527     -0.17507         0.032769      0.072631     -0.043329
     15.64600     13.32623      8.82864        -0.006577      0.003643      0.050792
      8.89925      6.55602     13.41387         0.021969     -0.021785     -0.032897
      8.92588     15.62224      4.28742        -0.019188     -0.004131      0.052111
     17.92861      6.58374      4.34749         0.083305      0.007541      0.046833
     17.84175     15.47852     13.28727        -0.017278     -0.042411     -0.031637
      4.38839      8.91116      2.13762        -0.003254      0.011405      0.010173
      4.34784      8.85727     11.13376         0.022379     -0.076240     -0.043332
      4.36080     17.88377      2.05794         0.003398     -0.011906      0.043517
      4.29524     17.79591     11.08114         0.060391      0.020453     -0.132022
     13.39927      8.88478      2.07567        -0.019705     -0.050478      0.008205
     13.33534      8.80838     11.08902        -0.023585      0.012025     -0.050049
     13.34829     17.83293      2.01917        -0.016338     -0.016786     -0.018572
     13.31179     17.77859     11.01288        -0.033681     -0.011819     -0.043236
      4.43096      2.18157     -0.03595        -0.000464      0.010721      0.059384
      4.36097      2.09996      8.96853        -0.001157      0.093552      0.098156
      4.39193     11.14891     -0.10207        -0.003236      0.000299      0.033405
      4.33504     11.08347      8.89750        -0.050122      0.022118      0.099084
     13.42824      2.14349     -0.08526        -0.035391     -0.021740      0.007606
     13.38414      2.07367      8.91461        -0.041021     -0.010352      0.036215
     13.38977     11.10720     -0.14894        -0.038057      0.036850     -0.041073
     13.33888     11.03900      8.84520        -0.090498      0.057998      0.060137
      2.15687     -0.02639      4.44751         0.006082      0.021123      0.038210
      2.06898      8.88256     13.39370         0.028463     -0.008274     -0.024386
     11.11238     -0.13006     13.41133        -0.029931      0.039995     -0.014486
     11.13058      8.90649      4.32851        -0.128897     -0.029317      0.056863
      6.67353      8.90312      4.38071         0.026789      0.007287     -0.004497
      6.62562      8.82774     13.39412         0.005320     -0.004998      0.004731
      6.63331     17.86317      4.31376         0.034096      0.020536      0.006488
      6.58892     17.78372     13.32564         0.012727     -0.002201     -0.002625
     15.66741      8.85679      4.33225         0.003891      0.017541     -0.004901
     15.61683      8.78662     13.33684         0.004391     -0.008949      0.008674
     15.63269     17.81671      4.26340         0.013334      0.004292      0.000270
     15.57778     17.75270     13.27005        -0.003054     -0.022085      0.010644
     -0.01256      4.43184      2.18921         0.023261      0.001530      0.004602
     -0.06789      4.36642     11.19375         0.021067      0.015065     -0.013575
     -0.05324     13.39894      2.11999         0.010239      0.007919     -0.002992
     -0.10324     13.32941     11.12568         0.017995     -0.004825     -0.000373
      8.98412      4.39627      2.13050         0.013401     -0.003184      0.014932
      8.93971      4.32700     11.15673         0.013790      0.002714     -0.007160
      8.94807     13.35610      2.06579         0.013679      0.000115      0.016370
      8.89643     13.29241     11.08254         0.019843      0.000544     -0.004484
      8.86652      4.33289     15.65431         0.014847      0.000877     -0.003272
      8.82676     13.29851     15.58877         0.004699      0.004668     -0.000160
     17.90059      4.36157      6.59777         0.016954     -0.000781     -0.009421
     17.85203      4.29573     15.60422        -0.005557      0.013589      0.008233
     17.86293     13.32854      6.53607         0.009172      0.000823     -0.006821
     17.81461     13.25965     15.53477         0.013890     -0.011264     -0.007077
      4.42177      6.63449      8.90690         0.018755     -0.010259     -0.026107
      4.37474      6.56422     17.90342         0.003753      0.005618     -0.021525
      4.38292     15.59613      8.83687        -0.004595     -0.009015     -0.010382
      4.33925     15.52241     17.83934         0.011609     -0.012593     -0.019778
     13.43476      6.59801      8.85732         0.011051     -0.005695     -0.000338
     13.37423      6.52262     17.85640         0.018900      0.006691     -0.016360
     13.39829     15.55218      8.79518         0.010088     -0.023930     -0.013685
     13.33315     15.48868     17.78446         0.002071     -0.003856     -0.017092
      0.15973      0.17495      0.15111        -0.012585     -0.002370      0.020773
      0.10102      0.10197      9.14170        -0.002167     -0.005248     -0.031708
      0.11698      9.13988      0.07474        -0.000465      0.001090      0.000082
      0.06510      9.07811      9.08362         0.000567     -0.001335     -0.006144
      9.15017      0.13070      0.08184        -0.003611     -0.005337     -0.006084
      9.10748      0.06736      9.09948        -0.018772      0.004270     -0.007877
      9.11444      9.10397      0.02951        -0.011507      0.007499      0.003406
      9.06572      9.04361      9.01981        -0.014134     -0.004883     -0.010495
      4.42021      4.42305      4.44316         0.006991      0.010123      0.011766
      4.39097      4.34971     13.45835         0.022771      0.018630     -0.016956
      4.39722     13.38597      4.37980         0.005106     -0.001169      0.003300
      4.33993     13.32079     13.38674         0.011102     -0.017873     -0.002515
     13.45380      4.37986      4.39511        -0.000599     -0.002768     -0.002298
     13.37756      4.31409     13.40164        -0.014884      0.012201     -0.001444
     13.39690     13.34562      4.32855        -0.004532     -0.006724      0.004284
     13.35008     13.27823     13.33433        -0.003785     -0.005310     -0.005957
      3.19197      3.18783      8.03563         0.001026      0.004090     -0.007881
      3.15838      3.13010     17.04179         0.000197      0.011497      0.028286
      3.17033     12.17315      7.96965        -0.000094     -0.012639     -0.009227
      3.11920     12.09460     16.96795        -0.001145     -0.020224      0.013640
     12.22123      3.16248      7.98203        -0.028331      0.014221     -0.013851
     12.15514      3.08983     16.98480        -0.017566     -0.005886      0.014527
     12.17027     12.12025      7.90485        -0.037083      0.018498      0.011933
     12.11540     12.05545     16.92292         0.025852     -0.040862      0.030068
      5.60170      5.64289      8.02022         0.000202     -0.019628     -0.002579
      5.56381      5.58162     17.03316         0.004866      0.006248      0.003003
      5.56561     14.60884      7.95437         0.003484     -0.015648     -0.014909
      5.52603     14.54036     16.96440         0.016283     -0.027510      0.017941
     14.60846      5.60884      7.97687        -0.014974      0.011042     -0.017244
     14.55710      5.53837     16.97983        -0.024084      0.002748      0.008792
     14.56644     14.56113      7.90910        -0.013598     -0.020663     -0.000724
     14.51405     14.50184     16.90994        -0.009080     -0.011616      0.011292
      5.66848      3.25636      0.92718         0.007667      0.015254      0.008330
      5.59191      3.17457      9.94872         0.006565      0.020095     -0.005077
      5.63250     12.21946      0.86409         0.002191     -0.007939      0.009532
      5.55265     12.15547      9.89153        -0.016587      0.008932      0.005761
     14.66068      3.21659      0.88102        -0.003916      0.002655      0.009365
     14.60796      3.15252      9.88392        -0.016538      0.010319     -0.021813
     14.61965     12.18543      0.81713        -0.024041     -0.007490      0.007054
     14.56808     12.11011      9.81597        -0.029627     -0.009641     -0.007321
      3.26568      5.73998      0.78836        -0.007750      0.018003      0.000345
      3.20709      5.67789      9.78380         0.006129      0.004002     -0.008294
      3.22872     14.70020      0.71900        -0.010402     -0.012345      0.000320
      3.17501     14.63966      9.72525        -0.007911      0.002138     -0.029148
     12.26143      5.70008      0.73573         0.003450      0.017634      0.000274
     12.23188      5.64288      9.75552        -0.004664      0.015434     -0.005076
     12.22413     14.66441      0.67275        -0.012251      0.012656     -0.001862
     12.19308     14.59591      9.68465        -0.031266     -0.040931     -0.034094
      8.03444      3.31218      3.16591         0.002559     -0.000998      0.008337
      8.00055      3.21569     12.16893        -0.001925     -0.005146     -0.021519
      8.00742     12.26081      3.09934         0.039280     -0.059103      0.047187
      7.95086     12.18928     12.09437         0.016435     -0.008543     -0.009801
     17.04143      3.24303      3.10628         0.001985     -0.011396     -0.002653
     16.97933      3.18333     12.11219        -0.020914      0.027687     -0.032067
     16.99265     12.21895      3.03928        -0.000888     -0.005026     -0.010035
     16.94804     12.14299     12.04341         0.002920     -0.012853     -0.011151
      7.98745      5.58100      5.61088        -0.019899      0.023984     -0.016747
      7.97312      5.49227     14.66024         0.000188      0.012078     -0.014435
      7.94094     14.53579      5.54860        -0.006003     -0.007485     -0.016430
      7.93067     14.45071     14.59074         0.001667     -0.003899     -0.005138
     17.00983      5.51842      5.59895         0.015536      0.013915     -0.008912
     16.95711      5.44909     14.60738         0.000849      0.025355     -0.001802
     16.97161     14.48167      5.53527        -0.000401      0.002590     -0.002088
     16.92248     14.41637     14.53748        -0.020632     -0.018842      0.006154
      0.89105      5.58919      3.19761        -0.003984     -0.002535      0.004810
      0.83092      5.52208     12.20515        -0.000716      0.012457     -0.004057
      0.84497     14.55357      3.13234         0.005435     -0.014985      0.005025
      0.80163     14.48714     12.13253        -0.000268     -0.037436     -0.010448
      9.89551      5.54248      3.15125        -0.000405     -0.011549      0.006130
      9.85026      5.48074     12.16177        -0.011879     -0.008837     -0.012348
      9.86194     14.49959      3.08916         0.009524     -0.025286      0.007344
      9.80006     14.44580     12.08777         0.000811     -0.024087     -0.010281
      0.81854      3.25024      5.72805        -0.001076     -0.012131      0.003005
      0.76384      3.18069     14.73892         0.013060      0.023336      0.023263
      0.77382     12.21559      5.66685        -0.012017     -0.014595      0.001194
      0.73514     12.14905     14.66668        -0.010639     -0.013391      0.006203
      9.87527      3.20572      5.63354        -0.009396      0.014038      0.004870
      9.77346      3.14218     14.68824        -0.004551     -0.008816     -0.005719
      9.83370     12.15872      5.57504        -0.006971     -0.016043     -0.027718
      9.72773     12.11092     14.61969        -0.006958     -0.017167     -0.012028
      3.24345      7.97213      3.23446        -0.004854      0.006463      0.014533
      3.18164      7.86560     12.24733         0.008680      0.007499     -0.004312
      3.19877     16.89096      3.17468         0.005971     -0.004466      0.009169
      3.14678     16.86458     12.17885         0.046091     -0.033253     -0.047256
     12.23543      7.88392      3.19403         0.003661      0.013287      0.003282
     12.18677      7.87535     12.18498        -0.008474      0.017207     -0.004339
     12.20716     16.89013      3.11715        -0.004231     -0.011521      0.012365
     12.14332     16.79239     12.12460        -0.020708     -0.007551      0.006585
      5.70483      8.01875      5.56734         0.015473      0.011410      0.010355
      5.65442      7.95061     14.58161         0.007282      0.011751      0.009495
      5.66419     16.98379      5.50168         0.015358      0.006184      0.014229
      5.61371     16.90170     14.50953         0.033603     -0.004406     -0.000561
     14.69472      7.97547      5.51689         0.004694      0.024354      0.012284
     14.64245      7.90000     14.51913        -0.021561      0.027834      0.014657
     14.66083     16.92923      5.44683         0.008291     -0.016761     -0.003380
     14.60712     16.87437     14.45750        -0.024686     -0.009350      0.020990
      3.23447      0.86926      5.66997        -0.011307      0.002595     -0.000198
      3.18197      0.84358     14.68971         0.038533      0.021221      0.034256
      3.19540      9.88496      5.60889        -0.008653      0.000182     -0.006816
      3.14798      9.77410     14.61708        -0.002860     -0.000549     -0.000967
     12.23285      0.86053      5.64066        -0.029192     -0.010374      0.000712
     12.18503      0.76529     14.63306        -0.013188     -0.003304      0.007927
     12.19653      9.79719      5.56385        -0.048007     -0.003262     -0.016433
     12.14496      9.77939     14.57079         0.002208     -0.005454      0.005175
      5.73255      0.82139      3.26423         0.003661      0.004397      0.009172
      5.68168      0.72662     12.26770         0.025095      0.001279     -0.032859
      5.69472      9.78494      3.19183         0.014919     -0.000297      0.013412
      5.64711      9.71575     12.20517         0.000645     -0.006661     -0.009780
     14.72540      0.76913      3.21238        -0.006864     -0.005236     -0.004055
     14.67624      0.71306     12.22102        -0.046082      0.003734     -0.029492
     14.68164      9.75490      3.15563        -0.000761     -0.014611      0.018827
     14.63764      9.67052     12.14563        -0.019393      0.003740     -0.021512
      7.67170      7.72856      3.50079        -0.008386      0.038555      0.015960
      7.61606      7.63068     12.53707        -0.004039     -0.011338     -0.000997
      7.61868     16.66840      3.44176        -0.008597      0.009291      0.022512
      7.57844     16.59150     12.46219         0.013215     -0.010708     -0.002891
     16.64668      7.65548      3.47159        -0.011102      0.019235      0.006729
     16.60235      7.59291     12.47345         0.001540      0.009020     -0.007629
     16.61935     16.62525      3.39811        -0.000191     -0.002747      0.015961
     16.56092     16.55350     12.41019        -0.022828     -0.027959      0.001322
      1.16969      1.18028      3.40720         0.003289     -0.002636      0.004938
      1.10118      1.09485     12.37190        -0.017500      0.004904     -0.044106
      1.11125     10.13339      3.29726        -0.006432     -0.016686     -0.017495
      1.07929     10.08298     12.34617         0.006519     -0.001123     -0.005432
     10.14352      1.07902      3.28249        -0.039386     -0.042817     -0.024274
     10.11991      1.07199     12.36529        -0.009548      0.009252      0.001252
     10.13538     10.08690      3.26488        -0.016547     -0.005627      0.013995
     10.06445     10.02875     12.25202        -0.020832     -0.007354     -0.004688
      1.12102      7.73949      5.38811         0.009006      0.005091      0.005803
      1.06245      7.68519     14.39663         0.000995      0.025771      0.012030
      1.07823     16.71334      5.32434        -0.012311      0.005301     -0.001251
      1.03408     16.63302     14.32812        -0.030348     -0.048437      0.030015
     10.11608      7.72174      5.35557         0.010476      0.066508     -0.002340
     10.07812      7.63540     14.34679         0.008668      0.008721      0.001481
     10.07938     16.66101      5.28704        -0.000013     -0.003665      0.011647
     10.02846     16.60717     14.27766        -0.011123     -0.008901      0.009702
      7.71280      1.09600      5.34170         0.004959      0.001798     -0.001516
      7.65238      1.04335     14.33036         0.002908      0.008864     -0.011983
      7.67483     10.07441      5.27136         0.032465      0.032707     -0.034841
      7.61727     10.01474     14.26891        -0.004538      0.006019     -0.011622
     16.69215      1.07335      5.27659        -0.002735      0.004680     -0.015650
     16.64364      1.00356     14.28393        -0.031717      0.001441      0.024658
     16.65229     10.04291      5.21595        -0.015332     -0.016248     -0.012381
     16.60033      9.97816     14.21143        -0.014848     -0.002142      0.000091
      3.56901      7.59763      7.68169         0.018570     -0.022187     -0.027339
      3.51815      7.53346     16.68931         0.004175     -0.003685     -0.003627
      3.52893     16.55108      7.60811         0.013422     -0.007744     -0.031646
      3.48282     16.48892     16.62313         0.007374     -0.026636      0.009592
     12.57649      7.56330      7.64014         0.005790      0.012134     -0.017446
     12.51658      7.49098     16.64176         0.010992     -0.015147     -0.001220
     12.54115     16.51350      7.57514        -0.008746     -0.022342     -0.011939
     12.47593     16.45756     16.57025        -0.008929     -0.016911      0.004130
      3.34330      1.16035      1.18180         0.002345     -0.017544      0.008168
      3.28715      1.06606     10.17913         0.008571     -0.014339     -0.042445
      3.30976     10.12389      1.11071        -0.008515     -0.015983     -0.006950
      3.25099     10.05883     10.11350        -0.010261     -0.026382     -0.016504
     12.34870      1.11366      1.12302        -0.014564     -0.024667     -0.012872
     12.28900      1.04705     10.12385        -0.010363     -0.021974     -0.029230
     12.29900     10.08798      1.06277        -0.035827     -0.023534     -0.005519
     12.24997     10.01341     10.05048        -0.025528     -0.006979     -0.035914
      5.39284      1.11094      7.79357        -0.004180      0.024100     -0.008243
      5.36159      1.04445     16.80752         0.016059      0.031627      0.029004
      5.37177     10.08909      7.73853        -0.003104     -0.002105     -0.009113
      5.31909     10.02133     16.72810        -0.005544      0.020462      0.003600
     14.41128      1.07639      7.75448        -0.019306      0.005647     -0.017136
     14.35051      1.01379     16.74198        -0.018855      0.027041      0.017348
     14.36243     10.05766      7.66740        -0.028487      0.009497     -0.032152
     14.32259      9.97266     16.69422        -0.011473      0.032840      0.022961
      5.36942      7.69916      1.06863        -0.007859      0.008824      0.005573
      5.32980      7.63935     10.05427         0.012698     -0.009697     -0.015151
      5.33964     16.66465      0.99104         0.005888      0.004742      0.014374
      5.28216     16.58842     10.00207         0.017272     -0.010758     -0.034380
     14.37645      7.66159      1.01059        -0.035371      0.005036     -0.000659
     14.32275      7.60604     10.01302        -0.011846      0.005642     -0.008012
     14.32896     16.62139      0.95000        -0.016627     -0.009255     -0.002995
     14.29136     16.56369      9.94139        -0.003749     -0.008823     -0.014030
      7.72533      3.48199      7.66834        -0.005259     -0.014060      0.011688
      7.68478      3.45008     16.64257        -0.008689      0.009706      0.011132
      7.68163     12.44349      7.60154         0.030651     -0.014277     -0.011221
      7.64416     12.41674     16.57818        -0.007248     -0.004215      0.009855
     16.71940      3.47897      7.58677        -0.010945      0.002643     -0.003915
     16.66999      3.41173     16.59234        -0.025683      0.022008      0.030293
     16.67844     12.44584      7.52259        -0.009140     -0.005239     -0.004434
     16.63422     12.37588     16.52329        -0.009917     -0.001650      0.004941
      1.13521      3.44382      1.22461         0.000818      0.007163      0.004961
      1.07295      3.37956     10.21763         0.007865      0.018709     -0.029597
      1.09153     12.41470      1.14799        -0.006341     -0.009944      0.006520
      1.04279     12.34289     10.15637        -0.003964     -0.008395     -0.006454
     10.12642      3.40581      1.16426        -0.008244      0.000267      0.000801
     10.08000      3.33365     10.17966        -0.014955      0.006830     -0.016547
     10.09263     12.36592      1.10608        -0.023109     -0.012318      0.020625
     10.02737     12.30084     10.09595         0.017654      0.021269     -0.035728
      7.88291      5.38696      1.14273         0.009457      0.006016      0.004903
      7.85164      5.31558     10.14450        -0.000220      0.001833     -0.001166
      7.84522     14.34698      1.08410         0.009756      0.001123      0.005484
      7.81052     14.27798     10.06879         0.020122     -0.004483     -0.010723
     16.86935      5.34180      1.09953         0.010443      0.006770      0.012140
     16.81388      5.27324     10.09681         0.012530      0.014518     -0.001877
     16.82826     14.30636      1.02722        -0.001999     -0.020069     -0.004794
     16.77774     14.23682     10.03254        -0.009089     -0.019628     -0.017576
      1.06784      5.34135      7.70431         0.014278      0.010272     -0.023199
      1.02238      5.27079     16.70987         0.008731      0.010885      0.002711
      1.03136     14.30430      7.64276         0.002936     -0.008397     -0.015373
      0.98477     14.23874     16.63881         0.007831     -0.022030      0.004098
     10.09841      5.34470      7.68544        -0.012890      0.026347      0.010776
     10.02212      5.23587     16.65731         0.004380     -0.005152     -0.012510
     10.04972     14.30705      7.62250         0.021898     -0.015747      0.021826
      9.98204     14.19648     16.59377         0.013645     -0.015914      0.007734
      8.92712      4.40397      6.64139        -0.012653     -0.053944      0.018914
      8.88257     13.36329      6.58067         0.034596     -0.025544      0.014423
 -----------------------------------------------------------------------------------
    total drift:                                0.467903      0.181223      0.450353


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.24950393 eV

  energy  without entropy=    -2620.15960547  energy(sigma->0) =    -2620.20455470
 
 d Force = 0.3240810E-04[-0.131E-02, 0.138E-02]  d Energy =-0.1151892E-02 0.118E-02
 d Force =-0.4651860E+00[-0.466E+00,-0.465E+00]  d Ewald  =-0.1033915E+01 0.569E+00


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


    POTLOK:  cpu time    0.9189: real time    0.9784


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




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


    WAVPRE:  cpu time   66.1619: real time  201.0672
    FEWALD:  cpu time    0.0240: real time    0.0245
    GENKIN:  cpu time    0.1000: real time    0.1004
    ORTHCH:  cpu time  123.9522: real time  126.7835
    CHARGE:  cpu time   12.8350: real time   12.8575
     LOOP+:  cpu time 7687.6493: real time 7982.0771


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


    POTLOK:  cpu time    0.8969: real time    0.9034
    SETDIJ:  cpu time    0.0750: real time    0.0760
    TRIAL :  cpu time  425.0774: real time  431.3520
    CORREC:  cpu time   85.3480: real time   90.8802
    CHARGE:  cpu time   12.6381: real time   12.6883
    --------------------------------------------
      LOOP:  cpu time  524.4493: real time  536.3187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1633171E-02  (-0.5541861E-03)
 number of electron    2881.9999761 magnetization      -0.0000016
 augmentation part      858.0309360 magnetization      -0.0985784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.43716314
  Ewald energy   TEWEN  =   -170069.82607267
  -Hartree energ DENC   =   -124076.71054873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.90988029
  PAW double counting   =    310286.71618254  -316682.28925939
  entropy T*S    EENTRO =        -0.08989957
  eigenvalues    EBANDS =    -40377.08551617
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24781789 eV

  energy without entropy =    -2620.15791832  energy(sigma->0) =    -2620.20286810


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




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


    POTLOK:  cpu time    0.8819: real time    0.8875
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  424.5075: real time  431.3634
    CORREC:  cpu time   85.3680: real time   90.8974
    CHARGE:  cpu time   12.6741: real time   12.6866
    --------------------------------------------
      LOOP:  cpu time  523.5404: real time  535.9803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5104817E-03  (-0.6476159E-03)
 number of electron    2881.9999761 magnetization      -0.0000016
 augmentation part      858.0291717 magnetization      -0.0986794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.43716314
  Ewald energy   TEWEN  =   -170069.82607267
  -Hartree energ DENC   =   -124076.50636455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.90514859
  PAW double counting   =    310286.49883923  -316682.05403892
  entropy T*S    EENTRO =        -0.09016857
  eigenvalues    EBANDS =    -40377.30335518
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24832837 eV

  energy without entropy =    -2620.15815980  energy(sigma->0) =    -2620.20324409


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




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


    POTLOK:  cpu time    0.8789: real time    0.8858
    SETDIJ:  cpu time    0.0700: real time    0.0714
    TRIAL :  cpu time  425.6583: real time  431.4305
    CORREC:  cpu time   81.0517: real time   90.8043
    CHARGE:  cpu time   12.7061: real time   12.7616
    --------------------------------------------
      LOOP:  cpu time  520.3779: real time  535.9964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6479494E-03  (-0.4673752E-03)
 number of electron    2881.9999761 magnetization      -0.0000016
 augmentation part      858.0278907 magnetization      -0.0986915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.43716314
  Ewald energy   TEWEN  =   -170069.82607267
  -Hartree energ DENC   =   -124076.12888712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89358449
  PAW double counting   =    310286.00409401  -316681.51754999
  entropy T*S    EENTRO =        -0.09017071
  eigenvalues    EBANDS =    -40377.71139117
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24897632 eV

  energy without entropy =    -2620.15880561  energy(sigma->0) =    -2620.20389097


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




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


    POTLOK:  cpu time    0.8839: real time    0.8905
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  419.0803: real time  431.2697
    CORREC:  cpu time   85.4410: real time   90.8675
    CHARGE:  cpu time   12.6481: real time   12.7004
    --------------------------------------------
      LOOP:  cpu time  518.1402: real time  535.8431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4638665E-03  (-0.4162717E-03)
 number of electron    2881.9999761 magnetization      -0.0000016
 augmentation part      858.0273510 magnetization      -0.0987377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.43716314
  Ewald energy   TEWEN  =   -170069.82607267
  -Hartree energ DENC   =   -124075.87829248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88495182
  PAW double counting   =    310285.67333691  -316681.15643838
  entropy T*S    EENTRO =        -0.08992047
  eigenvalues    EBANDS =    -40377.98416938
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24944019 eV

  energy without entropy =    -2620.15951972  energy(sigma->0) =    -2620.20447995


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




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


    POTLOK:  cpu time    0.8829: real time    0.8884
    SETDIJ:  cpu time    0.0700: real time    0.0716
    TRIAL :  cpu time  424.7494: real time  431.0108
    CORREC:  cpu time   85.2300: real time   90.7958
    CHARGE:  cpu time   12.7271: real time   12.7396
    --------------------------------------------
      LOOP:  cpu time  523.6824: real time  535.5992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4193048E-03  (-0.1530832E-03)
 number of electron    2881.9999761 magnetization      -0.0000016
 augmentation part      858.0276925 magnetization      -0.0987595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.43716314
  Ewald energy   TEWEN  =   -170069.82607267
  -Hartree energ DENC   =   -124075.81349062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88070227
  PAW double counting   =    310285.63691831  -316681.11011147
  entropy T*S    EENTRO =        -0.08998619
  eigenvalues    EBANDS =    -40378.05529953
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.24985949 eV

  energy without entropy =    -2620.15987331  energy(sigma->0) =    -2620.20486640


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.8819: real time    0.8877
    SETDIJ:  cpu time    0.0720: real time    0.0716
    TRIAL :  cpu time  425.6783: real time  431.4957
    CORREC:  cpu time   81.2376: real time   91.0245
    CHARGE:  cpu time   12.6911: real time   12.7128
    --------------------------------------------
      LOOP:  cpu time  520.5789: real time  536.2459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1511975E-03  (-0.1015806E-03)
 number of electron    2881.9999761 magnetization      -0.0000016
 augmentation part      858.0285657 magnetization      -0.0987786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.43716314
  Ewald energy   TEWEN  =   -170069.82607267
  -Hartree energ DENC   =   -124075.85034069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88223822
  PAW double counting   =    310285.87313469  -316681.35738319
  entropy T*S    EENTRO =        -0.09003947
  eigenvalues    EBANDS =    -40378.00901556
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.25001069 eV

  energy without entropy =    -2620.15997122  energy(sigma->0) =    -2620.20499096


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.8779: real time    0.8848
    SETDIJ:  cpu time    0.0710: real time    0.0716
    TRIAL :  cpu time  420.9970: real time  431.5207
    CORREC:  cpu time   85.4620: real time   90.9855
    CHARGE:  cpu time   12.6641: real time   12.7206
    --------------------------------------------
      LOOP:  cpu time  520.0859: real time  536.2275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1031435E-03  (-0.7064920E-04)
 number of electron    2881.9999761 magnetization      -0.0000016
 augmentation part      858.0293118 magnetization      -0.0987324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.43716314
  Ewald energy   TEWEN  =   -170069.82607267
  -Hartree energ DENC   =   -124076.04024472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.88750282
  PAW double counting   =    310286.31788698  -316681.82631985
  entropy T*S    EENTRO =        -0.08999573
  eigenvalues    EBANDS =    -40377.80024163
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.25011383 eV

  energy without entropy =    -2620.16011810  energy(sigma->0) =    -2620.20511597


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.8829: real time    0.8883
    SETDIJ:  cpu time    0.0710: real time    0.0714
    TRIAL :  cpu time  419.4602: real time  431.1320
    CORREC:  cpu time   89.6774: real time   90.8447
    EDDIAG:  cpu time   62.7375: real time   65.2197
    CHARGE:  cpu time   12.8660: real time   12.9283
    --------------------------------------------
      LOOP:  cpu time  585.7140: real time  601.1348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7108151E-04  (-0.2009728E-04)
 number of electron    2881.9999761 magnetization      -0.0000016
 augmentation part      858.0293600 magnetization      -0.0986920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      9108.43716314
  Ewald energy   TEWEN  =   -170069.82607267
  -Hartree energ DENC   =   -124076.18566736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     12408.89274216
  PAW double counting   =    310286.65764455  -316682.18249782
  entropy T*S    EENTRO =        -0.08996770
  eigenvalues    EBANDS =    -40377.64375274
  atomic energy  EATOM  =    316781.69025156
  ---------------------------------------------------
  free energy    TOTEN  =     -2620.25018492 eV

  energy without entropy =    -2620.16021722  energy(sigma->0) =    -2620.20520107


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


  average scaling for gradient   0.8249


 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 -43.7228       2 -43.5647       3 -43.5688       4 -43.7218       5 -43.5567
       6 -43.8011       7 -43.7297       8 -43.6317       9 -45.9033      10 -45.9743
      11 -45.9152      12 -45.9545      13 -45.8636      14 -45.8587      15 -45.8560
      16 -45.8512      17 -46.1730      18 -45.9269      19 -46.1440      20 -45.9579
      21 -45.9280      22 -45.9394      23 -45.9617      24 -45.9016      25 -46.0019
      26 -45.9198      27 -45.9512      28 -45.9589      29 -46.1226      30 -45.9668
      31 -46.1582      32 -45.9212      33 -45.8397      34 -45.5941      35 -45.7880
      36 -45.6131      37 -45.5966      38 -45.5872      39 -45.6295      40 -45.5662
      41 -45.8438      42 -45.6216      43 -45.6504      44 -45.7914      45 -45.7907
      46 -45.8073      47 -45.9851      48 -45.6192      49 -45.7260      50 -45.5218
      51 -45.5171      52 -45.7136      53 -45.5574      54 -45.7265      55 -45.7789
      56 -45.5101      57 -45.5839      58 -45.5674      59 -45.5949      60 -45.5256
      61 -45.5320      62 -45.5243      63 -45.5196      64 -45.5295      65 -82.2445
      66 -82.2460      67 -82.2464      68 -82.2380      69 -82.2520      70 -82.1936
      71 -82.2521      72 -82.2287      73 -82.0251      74 -82.2717      75 -82.2370
      76 -82.2610      77 -82.2583      78 -82.2577      79 -82.2503      80 -82.2352
      81 -82.2184      82 -82.1995      83 -82.1663      84 -82.1875      85 -82.2349
      86 -82.1521      87 -82.1975      88 -82.1971      89 -82.1966      90 -82.1844
      91 -82.1973      92 -82.1488      93 -82.1370      94 -82.1345      95 -82.0470
      96 -82.1315      97 -82.2773      98 -82.1647      99 -82.3008     100 -82.1367
     101 -82.2709     102 -82.2601     103 -82.2448     104 -82.2855     105 -82.2307
     106 -82.3262     107 -82.2238     108 -82.2071     109 -82.2160     110 -82.1655
     111 -82.1931     112 -82.2034     113 -82.1516     114 -82.1992     115 -82.1888
     116 -82.1770     117 -82.1277     118 -82.1402     119 -82.1718     120 -82.0915
     121 -82.1639     122 -82.1419     123 -82.1070     124 -82.2076     125 -82.1185
     126 -82.0912     127 -82.1110     128 -82.1537     129 -76.3447     130 -76.2633
     131 -76.3260     132 -76.2667     133 -76.2746     134 -76.2386     135 -76.2569
     136 -76.2389     137 -76.3465     138 -76.3096     139 -76.3139     140 -76.3370
     141 -76.3770     142 -76.4101     143 -76.4312     144 -76.3788     145 -76.2951
     146 -76.2888     147 -76.2920     148 -76.2693     149 -76.2887     150 -76.2744
     151 -76.3217     152 -76.2809     153 -76.3222     154 -76.2749     155 -76.3013
     156 -76.2739     157 -76.2967     158 -76.2727     159 -71.2786     160 -71.2482
     161 -71.2500     162 -71.2912     163 -71.2713     164 -71.4302     165 -71.3269
     166 -71.4188     167 -71.3167     168 -71.1445     169 -71.2443     170 -71.2350
     171 -71.2392     172 -71.2374     173 -71.3393     174 -71.1576     175 -72.9007
     176 -72.9200     177 -72.8988     178 -72.9338     179 -72.9839     180 -72.9344
     181 -73.0242     182 -72.9201     183 -72.3113     184 -72.2461     185 -72.3140
     186 -72.2590     187 -72.2498     188 -72.2411     189 -72.2631     190 -72.2211
     191 -72.2891     192 -72.3032     193 -72.3030     194 -72.3062     195 -72.2850
     196 -72.2820     197 -72.2736     198 -72.3064     199 -72.2654     200 -72.2304
     201 -72.2425     202 -72.2536     203 -72.2545     204 -72.3094     205 -72.2737
     206 -72.3097     207 -72.2320     208 -72.2282     209 -72.3307     210 -72.2078
     211 -72.2166     212 -72.1793     213 -72.1923     214 -72.1930     215 -72.9651
     216 -72.2106     217 -73.0141     218 -72.2037     219 -72.2126     220 -72.1751
     221 -72.2011     222 -72.1943     223 -72.2045     224 -72.1256     225 -72.1510
     226 -72.1838     227 -72.2803     228 -72.2164     229 -72.3598     230 -72.1734
     231 -72.2583     232 -72.2375     233 -72.2479     234 -72.2347     235 -72.9339
     236 -72.2599     237 -73.0155     238 -72.2515     239 -72.9123     240 -72.1936
     241 -72.2288     242 -72.9016     243 -72.2422     244 -72.9111     245 -72.9015
     246 -72.2211     247 -72.3198     248 -72.1930     249 -72.2856     250 -72.2311
     251 -72.2448     252 -72.2144     253 -72.2520     254 -72.1834     255 -72.8458
     256 -72.2773     257 -72.3085     258 -72.7985     259 -72.3350     260 -72.8132
     261 -72.9003     262 -72.2781     263 -72.2559     264 -72.2235     265 -72.2570
     266 -72.2244     267 -72.2193     268 -72.2199     269 -72.2369     270 -72.2167
     271 -72.3039     272 -72.2309     273 -72.3345     274 -72.2139     275 -72.2157
     276 -72.1690     277 -72.1839     278 -72.1890     279 -72.8381     280 -72.2685
     281 -72.2778     282 -72.8125     283 -72.2837     284 -72.8422     285 -72.9397
     286 -72.2962     287 -72.8785     288 -72.7728     289 -72.7946     290 -72.8660
     291 -72.8842     292 -72.8848     293 -72.9510     294 -72.8055     295 -72.2539
     296 -72.2267     297 -72.3218     298 -72.2443     299 -72.2118     300 -72.2254
     301 -72.2414     302 -72.1950     303 -72.2933     304 -72.2050     305 -72.2632
     306 -72.2440     307 -72.2875     308 -72.2430     309 -72.3087     310 -72.2067
     311 -72.2838     312 -72.2654     313 -72.2789     314 -72.2697     315 -72.2662
     316 -72.2990     317 -72.2768     318 -72.3091     319 -72.9208     320 -72.8999
     321 -72.9447     322 -72.8868     323 -72.9306     324 -72.8812     325 -72.9482
     326 -72.8926     327 -72.2258     328 -72.2081     329 -72.2065     330 -72.2372
     331 -72.1879     332 -72.2175     333 -72.2061     334 -72.2005     335 -72.9764
     336 -72.2496     337 -73.0124     338 -72.2807     339 -72.2425     340 -72.2503
     341 -72.2768     342 -72.2271     343 -72.3045     344 -72.2556     345 -72.2737
     346 -72.2952     347 -72.2900     348 -72.4132     349 -72.3444     350 -72.4081
     351 -72.2211     352 -72.2890     353 -72.2439     354 -72.2950     355 -72.2037
     356 -72.1915     357 -72.1819     358 -72.2047     359 -72.2275     360 -72.2247
     361 -72.2310     362 -72.2211     363 -72.9699     364 -72.2329     365 -73.0113
     366 -72.2348     367 -78.8873     368 -78.9349
 
 
 
 E-fermi :   3.2401     XC(G=0):  -8.9958     alpha+bet : -9.3603


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8892      1.00000
      2     -54.8654      1.00000
      3     -54.0057      1.00000
      4     -54.0013      1.00000
      5     -53.9983      1.00000
      6     -53.9714      1.00000
      7     -53.9590      1.00000
      8     -53.9342      1.00000
      9     -53.9326      1.00000
     10     -53.9269      1.00000
     11     -53.9192      1.00000
     12     -53.9182      1.00000
     13     -53.9148      1.00000
     14     -53.9068      1.00000
     15     -53.9055      1.00000
     16     -53.9049      1.00000
     17     -53.9041      1.00000
     18     -53.9029      1.00000
     19     -53.9007      1.00000
     20     -53.9001      1.00000
     21     -53.8987      1.00000
     22     -53.8982      1.00000
     23     -53.8944      1.00000
     24     -53.8942      1.00000
     25     -53.8914      1.00000
     26     -53.8902      1.00000
     27     -53.8898      1.00000
     28     -53.8874      1.00000
     29     -53.8870      1.00000
     30     -53.8850      1.00000
     31     -53.8833      1.00000
     32     -53.8812      1.00000
     33     -53.8795      1.00000
     34     -53.8791      1.00000
     35     -53.8753      1.00000
     36     -53.8717      1.00000
     37     -53.8657      1.00000
     38     -53.8644      1.00000
     39     -53.8626      1.00000
     40     -53.8583      1.00000
     41     -53.8575      1.00000
     42     -53.8540      1.00000
     43     -53.8529      1.00000
     44     -53.8504      1.00000
     45     -53.8501      1.00000
     46     -53.8492      1.00000
     47     -53.8487      1.00000
     48     -53.8454      1.00000
     49     -53.8434      1.00000
     50     -53.8405      1.00000
     51     -53.8373      1.00000
     52     -53.8367      1.00000
     53     -53.8365      1.00000
     54     -53.8359      1.00000
     55     -53.8356      1.00000
     56     -53.8343      1.00000
     57     -53.8327      1.00000
     58     -53.8250      1.00000
     59     -53.8161      1.00000
     60     -53.8048      1.00000
     61     -53.8014      1.00000
     62     -53.8012      1.00000
     63     -53.8006      1.00000
     64     -53.7980      1.00000
     65     -53.7951      1.00000
     66     -53.7944      1.00000
     67     -53.7901      1.00000
     68     -53.7855      1.00000
     69     -53.7853      1.00000
     70     -53.7836      1.00000
     71     -53.7667      1.00000
     72     -53.7632      1.00000
     73     -53.7553      1.00000
     74     -53.7535      1.00000
     75     -53.7530      1.00000
     76     -53.7501      1.00000
     77     -53.7470      1.00000
     78     -53.7424      1.00000
     79     -53.7424      1.00000
     80     -53.7306      1.00000
     81     -53.7269      1.00000
     82     -53.7255      1.00000
     83     -53.7247      1.00000
     84     -53.7210      1.00000
     85     -53.7208      1.00000
     86     -53.7109      1.00000
     87     -53.7096      1.00000
     88     -53.7073      1.00000
     89     -53.7032      1.00000
     90     -53.6893      1.00000
     91     -53.6826      1.00000
     92     -53.6812      1.00000
     93     -53.6799      1.00000
     94     -53.6792      1.00000
     95     -53.6749      1.00000
     96     -53.5983      1.00000
     97     -53.4960      1.00000
     98     -53.4707      1.00000
     99     -49.6790      1.00000
    100     -49.6244      1.00000
    101     -49.6026      1.00000
    102     -49.5915      1.00000
    103     -49.5798      1.00000
    104     -49.5620      1.00000
    105     -49.5620      1.00000
    106     -49.5539      1.00000
    107     -49.5515      1.00000
    108     -49.5448      1.00000
    109     -49.5442      1.00000
    110     -49.5379      1.00000
    111     -49.5360      1.00000
    112     -49.5352      1.00000
    113     -49.5351      1.00000
    114     -49.5318      1.00000
    115     -49.5235      1.00000
    116     -49.5228      1.00000
    117     -49.5220      1.00000
    118     -49.5205      1.00000
    119     -49.5203      1.00000
    120     -49.5197      1.00000
    121     -49.5172      1.00000
    122     -49.5172      1.00000
    123     -49.5169      1.00000
    124     -49.5144      1.00000
    125     -49.5138      1.00000
    126     -49.5121      1.00000
    127     -49.5114      1.00000
    128     -49.5106      1.00000
    129     -49.5092      1.00000
    130     -49.5053      1.00000
    131     -49.5040      1.00000
    132     -49.5011      1.00000
    133     -49.5001      1.00000
    134     -49.5000      1.00000
    135     -49.4973      1.00000
    136     -49.4969      1.00000
    137     -49.4951      1.00000
    138     -49.4948      1.00000
    139     -49.4945      1.00000
    140     -49.4938      1.00000
    141     -49.4927      1.00000
    142     -49.4874      1.00000
    143     -49.4872      1.00000
    144     -49.4867      1.00000
    145     -49.4845      1.00000
    146     -49.4831      1.00000
    147     -49.4817      1.00000
    148     -49.4780      1.00000
    149     -49.4769      1.00000
    150     -49.4758      1.00000
    151     -49.4752      1.00000
    152     -49.4750      1.00000
    153     -49.4725      1.00000
    154     -49.4718      1.00000
    155     -49.4716      1.00000
    156     -49.4708      1.00000
    157     -49.4665      1.00000
    158     -49.4632      1.00000
    159     -49.4623      1.00000
    160     -49.4614      1.00000
    161     -49.4593      1.00000
    162     -49.4592      1.00000
    163     -49.4590      1.00000
    164     -49.4582      1.00000
    165     -49.4530      1.00000
    166     -49.4504      1.00000
    167     -49.4502      1.00000
    168     -49.4493      1.00000
    169     -49.4490      1.00000
    170     -49.4460      1.00000
    171     -49.4428      1.00000
    172     -49.4397      1.00000
    173     -49.4390      1.00000
    174     -49.4378      1.00000
    175     -49.4322      1.00000
    176     -49.4318      1.00000
    177     -49.4318      1.00000
    178     -49.4278      1.00000
    179     -49.4274      1.00000
    180     -49.4240      1.00000
    181     -49.4236      1.00000
    182     -49.4149      1.00000
    183     -49.4119      1.00000
    184     -49.4069      1.00000
    185     -49.4028      1.00000
    186     -49.3994      1.00000
    187     -49.3907      1.00000
    188     -49.3875      1.00000
    189     -49.3823      1.00000
    190     -49.3817      1.00000
    191     -49.3665      1.00000
    192     -49.3662      1.00000
    193     -49.3536      1.00000
    194     -49.3432      1.00000
    195     -38.7430      1.00000
    196     -38.7231      1.00000
    197     -38.6762      1.00000
    198     -38.6678      1.00000
    199     -38.6677      1.00000
    200     -38.6660      1.00000
    201     -38.6528      1.00000
    202     -38.6464      1.00000
    203     -38.6450      1.00000
    204     -38.5906      1.00000
    205     -38.5851      1.00000
    206     -38.5849      1.00000
    207     -38.5679      1.00000
    208     -38.5604      1.00000
    209     -38.5072      1.00000
    210     -38.5039      1.00000
    211     -38.5031      1.00000
    212     -38.4992      1.00000
    213     -38.4941      1.00000
    214     -38.4940      1.00000
    215     -38.4868      1.00000
    216     -38.4368      1.00000
    217     -38.4339      1.00000
    218     -38.4258      1.00000
    219     -37.3248      1.00000
    220     -37.3122      1.00000
    221     -37.2998      1.00000
    222     -37.2797      1.00000
    223     -37.1622      1.00000
    224     -37.1540      1.00000
    225     -37.1220      1.00000
    226     -37.1168      1.00000
    227     -37.1129      1.00000
    228     -37.1129      1.00000
    229     -37.1093      1.00000
    230     -37.1056      1.00000
    231     -37.1040      1.00000
    232     -37.0900      1.00000
    233     -37.0807      1.00000
    234     -37.0793      1.00000
    235     -37.0759      1.00000
    236     -37.0752      1.00000
    237     -37.0586      1.00000
    238     -37.0539      1.00000
    239     -37.0532      1.00000
    240     -37.0170      1.00000
    241     -37.0082      1.00000
    242     -37.0082      1.00000
    243     -37.0075      1.00000
    244     -37.0056      1.00000
    245     -36.9957      1.00000
    246     -36.9802      1.00000
    247     -36.9763      1.00000
    248     -36.9652      1.00000
    249     -36.9565      1.00000
    250     -36.9502      1.00000
    251     -36.8985      1.00000
    252     -36.8979      1.00000
    253     -36.8838      1.00000
    254     -36.8344      1.00000
    255     -36.8046      1.00000
    256     -36.8035      1.00000
    257     -36.8033      1.00000
    258     -36.7851      1.00000
    259     -36.7656      1.00000
    260     -36.7654      1.00000
    261     -36.7604      1.00000
    262     -36.7596      1.00000
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   1410       1.6227      1.00000
   1411       1.6267      1.00000
   1412       1.6307      1.00000
   1413       1.6369      1.00000
   1414       1.6415      1.00000
   1415       1.6437      1.00000
   1416       1.6505      1.00000
   1417       1.6572      1.00000
   1418       1.6620      1.00000
   1419       1.6815      1.00000
   1420       1.6877      1.00000
   1421       1.7025      1.00000
   1422       1.7072      1.00000
   1423       1.7164      1.00000
   1424       1.7236      1.00000
   1425       1.7338      1.00000
   1426       1.7468      1.00000
   1427       1.7581      1.00000
   1428       1.7646      1.00000
   1429       1.7749      1.00000
   1430       1.7900      1.00000
   1431       1.8117      1.00000
   1432       1.8214      1.00000
   1433       1.9007      1.00000
   1434       1.9161      1.00000
   1435       1.9196      1.00000
   1436       1.9425      1.00000
   1437       2.0834      1.00000
   1438       2.0857      1.00000
   1439       2.0933      1.00000
   1440       2.1373      1.00000
   1441       3.2118      0.35672
   1442       3.2257      0.20540
   1443       3.2367      0.16735
   1444       3.2427      0.12203
   1445       3.2430      0.10951
   1446       3.2720      0.02078
   1447       3.2794      0.01181
   1448       3.2941      0.00384
   1449       3.3022      0.00171
   1450       3.3156      0.00057
   1451       3.3216      0.00024
   1452       3.3305      0.00010
   1453       3.3343      0.00007
   1454       3.3404      0.00003
   1455       3.3472      0.00002
   1456       3.3581      0.00000
   1457       3.3583      0.00000
   1458       3.3611      0.00000
   1459       3.3622      0.00000
   1460       3.3656      0.00000
   1461       3.3702      0.00000
   1462       3.3705      0.00000
   1463       3.3819      0.00000
   1464       3.3846      0.00000
   1465       3.3870      0.00000
   1466       3.4066      0.00000
   1467       3.4220      0.00000
   1468       3.4331      0.00000
   1469       3.4359      0.00000
   1470       3.4449      0.00000
   1471       3.4494      0.00000
   1472       3.4515      0.00000
   1473       3.4560      0.00000
   1474       3.4607      0.00000
   1475       3.4654      0.00000
   1476       3.4711      0.00000
   1477       3.4758      0.00000
   1478       3.4861      0.00000
   1479       3.4903      0.00000
   1480       3.4952      0.00000
   1481       3.5045      0.00000
   1482       3.5116      0.00000
   1483       3.5140      0.00000
   1484       3.5224      0.00000
   1485       3.5295      0.00000
   1486       3.5831      0.00000
   1487       3.5901      0.00000
   1488       3.5928      0.00000
   1489       3.6000      0.00000
   1490       3.6052      0.00000
   1491       3.6101      0.00000
   1492       3.6156      0.00000
   1493       3.6215      0.00000
   1494       3.6279      0.00000
   1495       3.6310      0.00000
   1496       3.6444      0.00000
   1497       3.6500      0.00000
   1498       3.6556      0.00000
   1499       3.6607      0.00000
   1500       3.6747      0.00000
   1501       3.7276      0.00000
   1502       3.7498      0.00000
   1503       3.7613      0.00000
   1504       3.7659      0.00000
   1505       3.8430      0.00000
   1506       3.8958      0.00000
   1507       3.9089      0.00000
   1508       3.9265      0.00000
   1509       3.9394      0.00000
   1510       3.9424      0.00000
   1511       3.9511      0.00000
   1512       3.9665      0.00000
   1513       3.9778      0.00000
   1514       3.9818      0.00000
   1515       3.9820      0.00000
   1516       3.9909      0.00000
   1517       3.9945      0.00000
   1518       3.9966      0.00000
   1519       4.0000      0.00000
   1520       4.0078      0.00000
   1521       4.0180      0.00000
   1522       4.0283      0.00000
   1523       4.0332      0.00000
   1524       4.0504      0.00000
   1525       4.0522      0.00000
   1526       4.0684      0.00000
   1527       4.0796      0.00000
   1528       4.1192      0.00000
   1529       4.1248      0.00000
   1530       4.1296      0.00000
   1531       4.1488      0.00000
   1532       4.1530      0.00000
   1533       4.1699      0.00000
   1534       4.1746      0.00000
   1535       4.1877      0.00000
   1536       4.1913      0.00000
   1537       4.2017      0.00000
   1538       4.2033      0.00000
   1539       4.2082      0.00000
   1540       4.2135      0.00000
   1541       4.2174      0.00000
   1542       4.2196      0.00000
   1543       4.2257      0.00000
   1544       4.2331      0.00000
   1545       4.2369      0.00000
   1546       4.2424      0.00000
   1547       4.2461      0.00000
   1548       4.2586      0.00000
   1549       4.2619      0.00000
   1550       4.2643      0.00000
   1551       4.2686      0.00000
   1552       4.2783      0.00000
   1553       4.2904      0.00000
   1554       4.3324      0.00000
   1555       4.3367      0.00000
   1556       4.3556      0.00000
   1557       4.3584      0.00000
   1558       4.3736      0.00000
   1559       4.3812      0.00000
   1560       4.3963      0.00000
   1561       4.4060      0.00000
   1562       4.4122      0.00000
   1563       4.4200      0.00000
   1564       4.4316      0.00000
   1565       4.4415      0.00000
   1566       4.4488      0.00000
   1567       4.4597      0.00000
   1568       4.4662      0.00000
   1569       4.4932      0.00000
   1570       4.5021      0.00000
   1571       4.5128      0.00000
   1572       4.5195      0.00000
   1573       4.5406      0.00000
   1574       4.5480      0.00000
   1575       4.5593      0.00000
   1576       4.5691      0.00000
   1577       4.5743      0.00000
   1578       4.5824      0.00000
   1579       4.5984      0.00000
   1580       4.6092      0.00000
   1581       4.6485      0.00000
   1582       4.6839      0.00000
   1583       4.6965      0.00000
   1584       4.7116      0.00000
   1585       4.7287      0.00000
   1586       4.7425      0.00000
   1587       4.7544      0.00000
   1588       4.7909      0.00000
   1589       4.8213      0.00000
   1590       4.8405      0.00000
   1591       4.8736      0.00000
   1592       4.9209      0.00000
   1593       4.9709      0.00000
   1594       5.0534      0.00000
   1595       5.0638      0.00000
   1596       5.1240      0.00000
   1597       5.1325      0.00000
   1598       5.1495      0.00000
   1599       5.1955      0.00000
   1600       5.2112      0.00000
   1601       5.2317      0.00000
   1602       5.2649      0.00000
   1603       5.3096      0.00000
   1604       5.3181      0.00000
   1605       5.4432      0.00000
   1606       5.4752      0.00000
   1607       5.4897      0.00000
   1608       5.5044      0.00000
   1609       5.5486      0.00000
   1610       5.5929      0.00000
   1611       5.7133      0.00000
   1612       5.7707      0.00000
   1613       5.8160      0.00000
   1614       5.8174      0.00000
   1615       5.8254      0.00000
   1616       5.9300      0.00000
   1617       5.9310      0.00000
   1618       5.9495      0.00000
   1619       6.0390      0.00000
   1620       6.1685      0.00000
   1621       6.1777      0.00000
   1622       6.2093      0.00000
   1623       6.2191      0.00000
   1624       6.2987      0.00000
   1625       6.3241      0.00000
   1626       6.3558      0.00000
   1627       6.4018      0.00000
   1628       6.4644      0.00000
   1629       6.4781      0.00000
   1630       6.4901      0.00000
   1631       6.5084      0.00000
   1632       6.5243      0.00000
   1633       6.5398      0.00000
   1634       6.5559      0.00000
   1635       6.5715      0.00000
   1636       6.5841      0.00000
   1637       6.6046      0.00000
   1638       6.6438      0.00000
   1639       6.6540      0.00000
   1640       6.7138      0.00000
   1641       6.7257      0.00000
   1642       6.7527      0.00000
   1643       6.7727      0.00000
   1644       6.7798      0.00000
   1645       6.7964      0.00000
   1646       6.8178      0.00000
   1647       6.8357      0.00000
   1648       6.8517      0.00000
   1649       6.8620      0.00000
   1650       6.8688      0.00000
   1651       6.8971      0.00000
   1652       6.9009      0.00000
   1653       6.9152      0.00000
   1654       6.9209      0.00000
   1655       6.9481      0.00000
   1656       6.9502      0.00000
   1657       6.9689      0.00000
   1658       6.9872      0.00000
   1659       6.9948      0.00000
   1660       7.0070      0.00000
   1661       7.0262      0.00000
   1662       7.0297      0.00000
   1663       7.0391      0.00000
   1664       7.0417      0.00000
   1665       7.0511      0.00000
   1666       7.0652      0.00000
   1667       7.0709      0.00000
   1668       7.0830      0.00000
   1669       7.1031      0.00000
   1670       7.1153      0.00000
   1671       7.1284      0.00000
   1672       7.1374      0.00000
   1673       7.1428      0.00000
   1674       7.1893      0.00000
   1675       7.1986      0.00000
   1676       7.2108      0.00000
   1677       7.2226      0.00000
   1678       7.2392      0.00000
   1679       7.2544      0.00000
   1680       7.2617      0.00000
   1681       7.2720      0.00000
   1682       7.2821      0.00000
   1683       7.2860      0.00000
   1684       7.2939      0.00000
   1685       7.3022      0.00000
   1686       7.3172      0.00000
   1687       7.3269      0.00000
   1688       7.3344      0.00000
   1689       7.3478      0.00000
   1690       7.3643      0.00000
   1691       7.3733      0.00000
   1692       7.3788      0.00000
   1693       7.3901      0.00000
   1694       7.4025      0.00000
   1695       7.4150      0.00000
   1696       7.4234      0.00000
   1697       7.4329      0.00000
   1698       7.4476      0.00000
   1699       7.4685      0.00000
   1700       7.4848      0.00000
   1701       7.5220      0.00000
   1702       7.5349      0.00000
   1703       7.5657      0.00000
   1704       7.5840      0.00000
   1705       7.6133      0.00000
   1706       7.6423      0.00000
   1707       7.6643      0.00000
   1708       7.6739      0.00000
   1709       7.7009      0.00000
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   1711       7.7307      0.00000
   1712       7.7433      0.00000
   1713       7.7566      0.00000
   1714       7.7788      0.00000
   1715       7.7969      0.00000
   1716       7.8065      0.00000
   1717       7.8293      0.00000
   1718       7.8384      0.00000
   1719       7.8539      0.00000
   1720       7.8744      0.00000
   1721       7.8890      0.00000
   1722       7.9012      0.00000
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   1724       7.9418      0.00000
   1725       7.9769      0.00000
   1726       8.0082      0.00000
   1727       8.0261      0.00000
   1728       8.0566      0.00000
   1729       8.1100      0.00000
   1730       8.1995      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
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      1     -54.8892      1.00000
      2     -54.8654      1.00000
      3     -54.0057      1.00000
      4     -54.0013      1.00000
      5     -53.9983      1.00000
      6     -53.9714      1.00000
      7     -53.9590      1.00000
      8     -53.9342      1.00000
      9     -53.9326      1.00000
     10     -53.9269      1.00000
     11     -53.9192      1.00000
     12     -53.9182      1.00000
     13     -53.9148      1.00000
     14     -53.9068      1.00000
     15     -53.9055      1.00000
     16     -53.9049      1.00000
     17     -53.9041      1.00000
     18     -53.9029      1.00000
     19     -53.9007      1.00000
     20     -53.9001      1.00000
     21     -53.8987      1.00000
     22     -53.8982      1.00000
     23     -53.8944      1.00000
     24     -53.8942      1.00000
     25     -53.8914      1.00000
     26     -53.8902      1.00000
     27     -53.8898      1.00000
     28     -53.8874      1.00000
     29     -53.8870      1.00000
     30     -53.8850      1.00000
     31     -53.8833      1.00000
     32     -53.8812      1.00000
     33     -53.8795      1.00000
     34     -53.8791      1.00000
     35     -53.8753      1.00000
     36     -53.8717      1.00000
     37     -53.8657      1.00000
     38     -53.8644      1.00000
     39     -53.8626      1.00000
     40     -53.8583      1.00000
     41     -53.8575      1.00000
     42     -53.8540      1.00000
     43     -53.8529      1.00000
     44     -53.8504      1.00000
     45     -53.8501      1.00000
     46     -53.8492      1.00000
     47     -53.8487      1.00000
     48     -53.8454      1.00000
     49     -53.8434      1.00000
     50     -53.8405      1.00000
     51     -53.8373      1.00000
     52     -53.8367      1.00000
     53     -53.8365      1.00000
     54     -53.8359      1.00000
     55     -53.8356      1.00000
     56     -53.8343      1.00000
     57     -53.8327      1.00000
     58     -53.8250      1.00000
     59     -53.8161      1.00000
     60     -53.8048      1.00000
     61     -53.8014      1.00000
     62     -53.8012      1.00000
     63     -53.8006      1.00000
     64     -53.7980      1.00000
     65     -53.7951      1.00000
     66     -53.7944      1.00000
     67     -53.7901      1.00000
     68     -53.7855      1.00000
     69     -53.7853      1.00000
     70     -53.7836      1.00000
     71     -53.7667      1.00000
     72     -53.7632      1.00000
     73     -53.7553      1.00000
     74     -53.7535      1.00000
     75     -53.7530      1.00000
     76     -53.7501      1.00000
     77     -53.7470      1.00000
     78     -53.7424      1.00000
     79     -53.7424      1.00000
     80     -53.7306      1.00000
     81     -53.7269      1.00000
     82     -53.7255      1.00000
     83     -53.7247      1.00000
     84     -53.7210      1.00000
     85     -53.7208      1.00000
     86     -53.7109      1.00000
     87     -53.7096      1.00000
     88     -53.7073      1.00000
     89     -53.7032      1.00000
     90     -53.6893      1.00000
     91     -53.6826      1.00000
     92     -53.6812      1.00000
     93     -53.6799      1.00000
     94     -53.6792      1.00000
     95     -53.6749      1.00000
     96     -53.5983      1.00000
     97     -53.4960      1.00000
     98     -53.4707      1.00000
     99     -49.6790      1.00000
    100     -49.6244      1.00000
    101     -49.6026      1.00000
    102     -49.5915      1.00000
    103     -49.5798      1.00000
    104     -49.5620      1.00000
    105     -49.5620      1.00000
    106     -49.5539      1.00000
    107     -49.5515      1.00000
    108     -49.5448      1.00000
    109     -49.5442      1.00000
    110     -49.5379      1.00000
    111     -49.5360      1.00000
    112     -49.5352      1.00000
    113     -49.5351      1.00000
    114     -49.5318      1.00000
    115     -49.5235      1.00000
    116     -49.5228      1.00000
    117     -49.5220      1.00000
    118     -49.5205      1.00000
    119     -49.5203      1.00000
    120     -49.5197      1.00000
    121     -49.5172      1.00000
    122     -49.5172      1.00000
    123     -49.5169      1.00000
    124     -49.5144      1.00000
    125     -49.5138      1.00000
    126     -49.5121      1.00000
    127     -49.5114      1.00000
    128     -49.5106      1.00000
    129     -49.5092      1.00000
    130     -49.5053      1.00000
    131     -49.5040      1.00000
    132     -49.5011      1.00000
    133     -49.5001      1.00000
    134     -49.5000      1.00000
    135     -49.4973      1.00000
    136     -49.4969      1.00000
    137     -49.4951      1.00000
    138     -49.4948      1.00000
    139     -49.4945      1.00000
    140     -49.4938      1.00000
    141     -49.4927      1.00000
    142     -49.4874      1.00000
    143     -49.4872      1.00000
    144     -49.4867      1.00000
    145     -49.4845      1.00000
    146     -49.4831      1.00000
    147     -49.4817      1.00000
    148     -49.4780      1.00000
    149     -49.4769      1.00000
    150     -49.4758      1.00000
    151     -49.4752      1.00000
    152     -49.4750      1.00000
    153     -49.4725      1.00000
    154     -49.4718      1.00000
    155     -49.4716      1.00000
    156     -49.4708      1.00000
    157     -49.4665      1.00000
    158     -49.4632      1.00000
    159     -49.4623      1.00000
    160     -49.4614      1.00000
    161     -49.4593      1.00000
    162     -49.4592      1.00000
    163     -49.4590      1.00000
    164     -49.4582      1.00000
    165     -49.4530      1.00000
    166     -49.4504      1.00000
    167     -49.4502      1.00000
    168     -49.4493      1.00000
    169     -49.4490      1.00000
    170     -49.4460      1.00000
    171     -49.4428      1.00000
    172     -49.4397      1.00000
    173     -49.4390      1.00000
    174     -49.4378      1.00000
    175     -49.4322      1.00000
    176     -49.4318      1.00000
    177     -49.4318      1.00000
    178     -49.4278      1.00000
    179     -49.4274      1.00000
    180     -49.4240      1.00000
    181     -49.4236      1.00000
    182     -49.4149      1.00000
    183     -49.4119      1.00000
    184     -49.4069      1.00000
    185     -49.4028      1.00000
    186     -49.3994      1.00000
    187     -49.3907      1.00000
    188     -49.3875      1.00000
    189     -49.3823      1.00000
    190     -49.3817      1.00000
    191     -49.3665      1.00000
    192     -49.3662      1.00000
    193     -49.3536      1.00000
    194     -49.3432      1.00000
    195     -38.7430      1.00000
    196     -38.7231      1.00000
    197     -38.6762      1.00000
    198     -38.6678      1.00000
    199     -38.6677      1.00000
    200     -38.6660      1.00000
    201     -38.6528      1.00000
    202     -38.6464      1.00000
    203     -38.6450      1.00000
    204     -38.5906      1.00000
    205     -38.5851      1.00000
    206     -38.5849      1.00000
    207     -38.5679      1.00000
    208     -38.5604      1.00000
    209     -38.5072      1.00000
    210     -38.5039      1.00000
    211     -38.5031      1.00000
    212     -38.4992      1.00000
    213     -38.4941      1.00000
    214     -38.4940      1.00000
    215     -38.4868      1.00000
    216     -38.4368      1.00000
    217     -38.4339      1.00000
    218     -38.4258      1.00000
    219     -37.3248      1.00000
    220     -37.3122      1.00000
    221     -37.2998      1.00000
    222     -37.2797      1.00000
    223     -37.1622      1.00000
    224     -37.1540      1.00000
    225     -37.1220      1.00000
    226     -37.1168      1.00000
    227     -37.1129      1.00000
    228     -37.1129      1.00000
    229     -37.1093      1.00000
    230     -37.1056      1.00000
    231     -37.1040      1.00000
    232     -37.0900      1.00000
    233     -37.0807      1.00000
    234     -37.0793      1.00000
    235     -37.0759      1.00000
    236     -37.0752      1.00000
    237     -37.0586      1.00000
    238     -37.0539      1.00000
    239     -37.0532      1.00000
    240     -37.0170      1.00000
    241     -37.0082      1.00000
    242     -37.0082      1.00000
    243     -37.0075      1.00000
    244     -37.0056      1.00000
    245     -36.9957      1.00000
    246     -36.9802      1.00000
    247     -36.9763      1.00000
    248     -36.9652      1.00000
    249     -36.9565      1.00000
    250     -36.9502      1.00000
    251     -36.8985      1.00000
    252     -36.8979      1.00000
    253     -36.8838      1.00000
    254     -36.8344      1.00000
    255     -36.8046      1.00000
    256     -36.8035      1.00000
    257     -36.8033      1.00000
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   1405       1.5946      1.00000
   1406       1.5969      1.00000
   1407       1.6048      1.00000
   1408       1.6135      1.00000
   1409       1.6163      1.00000
   1410       1.6240      1.00000
   1411       1.6290      1.00000
   1412       1.6314      1.00000
   1413       1.6329      1.00000
   1414       1.6406      1.00000
   1415       1.6428      1.00000
   1416       1.6516      1.00000
   1417       1.6558      1.00000
   1418       1.6656      1.00000
   1419       1.6806      1.00000
   1420       1.6867      1.00000
   1421       1.7032      1.00000
   1422       1.7060      1.00000
   1423       1.7164      1.00000
   1424       1.7244      1.00000
   1425       1.7337      1.00000
   1426       1.7465      1.00000
   1427       1.7609      1.00000
   1428       1.7623      1.00000
   1429       1.7743      1.00000
   1430       1.7901      1.00000
   1431       1.8124      1.00000
   1432       1.8209      1.00000
   1433       1.9007      1.00000
   1434       1.9167      1.00000
   1435       1.9192      1.00000
   1436       1.9427      1.00000
   1437       2.0827      1.00000
   1438       2.0870      1.00000
   1439       2.0926      1.00000
   1440       2.1373      1.00000
   1441       3.2118      0.35671
   1442       3.2256      0.20572
   1443       3.2367      0.16730
   1444       3.2427      0.12181
   1445       3.2431      0.10938
   1446       3.2719      0.02088
   1447       3.2795      0.01176
   1448       3.2942      0.00381
   1449       3.3021      0.00174
   1450       3.3159      0.00055
   1451       3.3214      0.00025
   1452       3.3308      0.00010
   1453       3.3344      0.00007
   1454       3.3402      0.00004
   1455       3.3473      0.00002
   1456       3.3567      0.00000
   1457       3.3595      0.00000
   1458       3.3600      0.00000
   1459       3.3629      0.00000
   1460       3.3663      0.00000
   1461       3.3700      0.00000
   1462       3.3700      0.00000
   1463       3.3829      0.00000
   1464       3.3840      0.00000
   1465       3.3871      0.00000
   1466       3.4066      0.00000
   1467       3.4219      0.00000
   1468       3.4334      0.00000
   1469       3.4354      0.00000
   1470       3.4460      0.00000
   1471       3.4500      0.00000
   1472       3.4505      0.00000
   1473       3.4560      0.00000
   1474       3.4601      0.00000
   1475       3.4655      0.00000
   1476       3.4713      0.00000
   1477       3.4767      0.00000
   1478       3.4866      0.00000
   1479       3.4900      0.00000
   1480       3.4949      0.00000
   1481       3.5048      0.00000
   1482       3.5101      0.00000
   1483       3.5118      0.00000
   1484       3.5225      0.00000
   1485       3.5324      0.00000
   1486       3.5829      0.00000
   1487       3.5900      0.00000
   1488       3.5927      0.00000
   1489       3.6002      0.00000
   1490       3.6053      0.00000
   1491       3.6091      0.00000
   1492       3.6162      0.00000
   1493       3.6221      0.00000
   1494       3.6267      0.00000
   1495       3.6312      0.00000
   1496       3.6445      0.00000
   1497       3.6503      0.00000
   1498       3.6557      0.00000
   1499       3.6605      0.00000
   1500       3.6748      0.00000
   1501       3.7276      0.00000
   1502       3.7500      0.00000
   1503       3.7613      0.00000
   1504       3.7659      0.00000
   1505       3.8428      0.00000
   1506       3.8958      0.00000
   1507       3.9088      0.00000
   1508       3.9269      0.00000
   1509       3.9384      0.00000
   1510       3.9430      0.00000
   1511       3.9508      0.00000
   1512       3.9666      0.00000
   1513       3.9781      0.00000
   1514       3.9808      0.00000
   1515       3.9825      0.00000
   1516       3.9912      0.00000
   1517       3.9937      0.00000
   1518       3.9973      0.00000
   1519       4.0019      0.00000
   1520       4.0055      0.00000
   1521       4.0189      0.00000
   1522       4.0283      0.00000
   1523       4.0328      0.00000
   1524       4.0505      0.00000
   1525       4.0523      0.00000
   1526       4.0682      0.00000
   1527       4.0796      0.00000
   1528       4.1197      0.00000
   1529       4.1253      0.00000
   1530       4.1298      0.00000
   1531       4.1476      0.00000
   1532       4.1533      0.00000
   1533       4.1698      0.00000
   1534       4.1723      0.00000
   1535       4.1882      0.00000
   1536       4.1918      0.00000
   1537       4.2011      0.00000
   1538       4.2053      0.00000
   1539       4.2079      0.00000
   1540       4.2112      0.00000
   1541       4.2176      0.00000
   1542       4.2198      0.00000
   1543       4.2279      0.00000
   1544       4.2338      0.00000
   1545       4.2367      0.00000
   1546       4.2423      0.00000
   1547       4.2464      0.00000
   1548       4.2569      0.00000
   1549       4.2619      0.00000
   1550       4.2650      0.00000
   1551       4.2690      0.00000
   1552       4.2779      0.00000
   1553       4.2923      0.00000
   1554       4.3327      0.00000
   1555       4.3359      0.00000
   1556       4.3570      0.00000
   1557       4.3579      0.00000
   1558       4.3765      0.00000
   1559       4.3820      0.00000
   1560       4.3956      0.00000
   1561       4.4054      0.00000
   1562       4.4104      0.00000
   1563       4.4188      0.00000
   1564       4.4352      0.00000
   1565       4.4425      0.00000
   1566       4.4449      0.00000
   1567       4.4599      0.00000
   1568       4.4708      0.00000
   1569       4.4943      0.00000
   1570       4.5020      0.00000
   1571       4.5103      0.00000
   1572       4.5201      0.00000
   1573       4.5434      0.00000
   1574       4.5533      0.00000
   1575       4.5563      0.00000
   1576       4.5664      0.00000
   1577       4.5679      0.00000
   1578       4.5767      0.00000
   1579       4.5940      0.00000
   1580       4.6036      0.00000
   1581       4.6736      0.00000
   1582       4.6794      0.00000
   1583       4.7036      0.00000
   1584       4.7237      0.00000
   1585       4.7386      0.00000
   1586       4.7473      0.00000
   1587       4.7643      0.00000
   1588       4.7837      0.00000
   1589       4.8183      0.00000
   1590       4.8338      0.00000
   1591       4.8592      0.00000
   1592       4.9131      0.00000
   1593       4.9491      0.00000
   1594       5.0569      0.00000
   1595       5.1081      0.00000
   1596       5.1193      0.00000
   1597       5.1518      0.00000
   1598       5.1817      0.00000
   1599       5.2311      0.00000
   1600       5.2347      0.00000
   1601       5.2611      0.00000
   1602       5.2720      0.00000
   1603       5.2968      0.00000
   1604       5.3114      0.00000
   1605       5.3826      0.00000
   1606       5.3864      0.00000
   1607       5.4993      0.00000
   1608       5.5333      0.00000
   1609       5.5798      0.00000
   1610       5.6281      0.00000
   1611       5.6916      0.00000
   1612       5.7292      0.00000
   1613       5.7739      0.00000
   1614       5.7852      0.00000
   1615       5.7966      0.00000
   1616       5.9085      0.00000
   1617       6.0045      0.00000
   1618       6.0343      0.00000
   1619       6.0977      0.00000
   1620       6.1531      0.00000
   1621       6.1656      0.00000
   1622       6.1790      0.00000
   1623       6.2477      0.00000
   1624       6.3026      0.00000
   1625       6.3372      0.00000
   1626       6.3767      0.00000
   1627       6.4112      0.00000
   1628       6.4345      0.00000
   1629       6.4470      0.00000
   1630       6.4796      0.00000
   1631       6.4901      0.00000
   1632       6.5025      0.00000
   1633       6.5360      0.00000
   1634       6.5462      0.00000
   1635       6.5551      0.00000
   1636       6.5922      0.00000
   1637       6.6088      0.00000
   1638       6.6427      0.00000
   1639       6.6603      0.00000
   1640       6.6903      0.00000
   1641       6.7066      0.00000
   1642       6.7636      0.00000
   1643       6.7783      0.00000
   1644       6.7915      0.00000
   1645       6.7983      0.00000
   1646       6.8260      0.00000
   1647       6.8290      0.00000
   1648       6.8394      0.00000
   1649       6.8582      0.00000
   1650       6.8725      0.00000
   1651       6.8973      0.00000
   1652       6.9036      0.00000
   1653       6.9252      0.00000
   1654       6.9427      0.00000
   1655       6.9508      0.00000
   1656       6.9702      0.00000
   1657       6.9774      0.00000
   1658       6.9903      0.00000
   1659       7.0014      0.00000
   1660       7.0031      0.00000
   1661       7.0196      0.00000
   1662       7.0294      0.00000
   1663       7.0342      0.00000
   1664       7.0413      0.00000
   1665       7.0453      0.00000
   1666       7.0575      0.00000
   1667       7.0772      0.00000
   1668       7.0874      0.00000
   1669       7.0993      0.00000
   1670       7.1107      0.00000
   1671       7.1234      0.00000
   1672       7.1332      0.00000
   1673       7.1545      0.00000
   1674       7.1657      0.00000
   1675       7.1875      0.00000
   1676       7.2074      0.00000
   1677       7.2225      0.00000
   1678       7.2443      0.00000
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   1683       7.2870      0.00000
   1684       7.2971      0.00000
   1685       7.3087      0.00000
   1686       7.3188      0.00000
   1687       7.3298      0.00000
   1688       7.3358      0.00000
   1689       7.3408      0.00000
   1690       7.3566      0.00000
   1691       7.3626      0.00000
   1692       7.3697      0.00000
   1693       7.3778      0.00000
   1694       7.3890      0.00000
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   1700       7.4894      0.00000
   1701       7.5042      0.00000
   1702       7.5342      0.00000
   1703       7.5496      0.00000
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   1727       8.0320      0.00000
   1728       8.0435      0.00000
   1729       8.1231      0.00000
   1730       8.1705      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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      2     -54.8654      1.00000
      3     -54.0057      1.00000
      4     -54.0013      1.00000
      5     -53.9983      1.00000
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     10     -53.9269      1.00000
     11     -53.9192      1.00000
     12     -53.9182      1.00000
     13     -53.9148      1.00000
     14     -53.9068      1.00000
     15     -53.9055      1.00000
     16     -53.9049      1.00000
     17     -53.9041      1.00000
     18     -53.9029      1.00000
     19     -53.9007      1.00000
     20     -53.9001      1.00000
     21     -53.8987      1.00000
     22     -53.8982      1.00000
     23     -53.8944      1.00000
     24     -53.8942      1.00000
     25     -53.8914      1.00000
     26     -53.8902      1.00000
     27     -53.8898      1.00000
     28     -53.8874      1.00000
     29     -53.8870      1.00000
     30     -53.8850      1.00000
     31     -53.8833      1.00000
     32     -53.8812      1.00000
     33     -53.8795      1.00000
     34     -53.8791      1.00000
     35     -53.8753      1.00000
     36     -53.8717      1.00000
     37     -53.8657      1.00000
     38     -53.8644      1.00000
     39     -53.8626      1.00000
     40     -53.8583      1.00000
     41     -53.8575      1.00000
     42     -53.8540      1.00000
     43     -53.8529      1.00000
     44     -53.8504      1.00000
     45     -53.8501      1.00000
     46     -53.8492      1.00000
     47     -53.8487      1.00000
     48     -53.8454      1.00000
     49     -53.8434      1.00000
     50     -53.8405      1.00000
     51     -53.8373      1.00000
     52     -53.8367      1.00000
     53     -53.8365      1.00000
     54     -53.8359      1.00000
     55     -53.8356      1.00000
     56     -53.8343      1.00000
     57     -53.8327      1.00000
     58     -53.8250      1.00000
     59     -53.8161      1.00000
     60     -53.8048      1.00000
     61     -53.8014      1.00000
     62     -53.8012      1.00000
     63     -53.8006      1.00000
     64     -53.7980      1.00000
     65     -53.7951      1.00000
     66     -53.7944      1.00000
     67     -53.7901      1.00000
     68     -53.7855      1.00000
     69     -53.7853      1.00000
     70     -53.7836      1.00000
     71     -53.7667      1.00000
     72     -53.7632      1.00000
     73     -53.7553      1.00000
     74     -53.7535      1.00000
     75     -53.7530      1.00000
     76     -53.7501      1.00000
     77     -53.7470      1.00000
     78     -53.7424      1.00000
     79     -53.7424      1.00000
     80     -53.7306      1.00000
     81     -53.7269      1.00000
     82     -53.7255      1.00000
     83     -53.7247      1.00000
     84     -53.7210      1.00000
     85     -53.7208      1.00000
     86     -53.7109      1.00000
     87     -53.7096      1.00000
     88     -53.7073      1.00000
     89     -53.7032      1.00000
     90     -53.6893      1.00000
     91     -53.6826      1.00000
     92     -53.6812      1.00000
     93     -53.6799      1.00000
     94     -53.6792      1.00000
     95     -53.6749      1.00000
     96     -53.5983      1.00000
     97     -53.4960      1.00000
     98     -53.4707      1.00000
     99     -49.6790      1.00000
    100     -49.6244      1.00000
    101     -49.6026      1.00000
    102     -49.5915      1.00000
    103     -49.5798      1.00000
    104     -49.5620      1.00000
    105     -49.5620      1.00000
    106     -49.5539      1.00000
    107     -49.5515      1.00000
    108     -49.5448      1.00000
    109     -49.5442      1.00000
    110     -49.5379      1.00000
    111     -49.5360      1.00000
    112     -49.5352      1.00000
    113     -49.5351      1.00000
    114     -49.5318      1.00000
    115     -49.5235      1.00000
    116     -49.5228      1.00000
    117     -49.5220      1.00000
    118     -49.5205      1.00000
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    120     -49.5197      1.00000
    121     -49.5172      1.00000
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    123     -49.5169      1.00000
    124     -49.5144      1.00000
    125     -49.5138      1.00000
    126     -49.5121      1.00000
    127     -49.5114      1.00000
    128     -49.5106      1.00000
    129     -49.5092      1.00000
    130     -49.5053      1.00000
    131     -49.5040      1.00000
    132     -49.5011      1.00000
    133     -49.5001      1.00000
    134     -49.5000      1.00000
    135     -49.4973      1.00000
    136     -49.4969      1.00000
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    138     -49.4948      1.00000
    139     -49.4945      1.00000
    140     -49.4938      1.00000
    141     -49.4927      1.00000
    142     -49.4874      1.00000
    143     -49.4872      1.00000
    144     -49.4867      1.00000
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    148     -49.4780      1.00000
    149     -49.4769      1.00000
    150     -49.4758      1.00000
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    153     -49.4725      1.00000
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    156     -49.4708      1.00000
    157     -49.4665      1.00000
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    159     -49.4623      1.00000
    160     -49.4614      1.00000
    161     -49.4593      1.00000
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    163     -49.4590      1.00000
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    165     -49.4530      1.00000
    166     -49.4504      1.00000
    167     -49.4502      1.00000
    168     -49.4493      1.00000
    169     -49.4490      1.00000
    170     -49.4460      1.00000
    171     -49.4428      1.00000
    172     -49.4397      1.00000
    173     -49.4390      1.00000
    174     -49.4378      1.00000
    175     -49.4322      1.00000
    176     -49.4318      1.00000
    177     -49.4318      1.00000
    178     -49.4278      1.00000
    179     -49.4274      1.00000
    180     -49.4240      1.00000
    181     -49.4236      1.00000
    182     -49.4149      1.00000
    183     -49.4119      1.00000
    184     -49.4069      1.00000
    185     -49.4028      1.00000
    186     -49.3994      1.00000
    187     -49.3907      1.00000
    188     -49.3875      1.00000
    189     -49.3823      1.00000
    190     -49.3817      1.00000
    191     -49.3665      1.00000
    192     -49.3662      1.00000
    193     -49.3536      1.00000
    194     -49.3432      1.00000
    195     -38.7430      1.00000
    196     -38.7231      1.00000
    197     -38.6762      1.00000
    198     -38.6678      1.00000
    199     -38.6677      1.00000
    200     -38.6660      1.00000
    201     -38.6528      1.00000
    202     -38.6464      1.00000
    203     -38.6450      1.00000
    204     -38.5906      1.00000
    205     -38.5851      1.00000
    206     -38.5849      1.00000
    207     -38.5679      1.00000
    208     -38.5604      1.00000
    209     -38.5072      1.00000
    210     -38.5039      1.00000
    211     -38.5031      1.00000
    212     -38.4992      1.00000
    213     -38.4941      1.00000
    214     -38.4940      1.00000
    215     -38.4868      1.00000
    216     -38.4368      1.00000
    217     -38.4339      1.00000
    218     -38.4258      1.00000
    219     -37.3248      1.00000
    220     -37.3122      1.00000
    221     -37.2998      1.00000
    222     -37.2797      1.00000
    223     -37.1622      1.00000
    224     -37.1540      1.00000
    225     -37.1220      1.00000
    226     -37.1168      1.00000
    227     -37.1129      1.00000
    228     -37.1129      1.00000
    229     -37.1093      1.00000
    230     -37.1056      1.00000
    231     -37.1040      1.00000
    232     -37.0900      1.00000
    233     -37.0807      1.00000
    234     -37.0793      1.00000
    235     -37.0759      1.00000
    236     -37.0752      1.00000
    237     -37.0586      1.00000
    238     -37.0539      1.00000
    239     -37.0532      1.00000
    240     -37.0170      1.00000
    241     -37.0082      1.00000
    242     -37.0082      1.00000
    243     -37.0075      1.00000
    244     -37.0056      1.00000
    245     -36.9957      1.00000
    246     -36.9802      1.00000
    247     -36.9763      1.00000
    248     -36.9652      1.00000
    249     -36.9565      1.00000
    250     -36.9502      1.00000
    251     -36.8985      1.00000
    252     -36.8979      1.00000
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   1400       1.5613      1.00000
   1401       1.5709      1.00000
   1402       1.5732      1.00000
   1403       1.5795      1.00000
   1404       1.5853      1.00000
   1405       1.5938      1.00000
   1406       1.5998      1.00000
   1407       1.6045      1.00000
   1408       1.6155      1.00000
   1409       1.6180      1.00000
   1410       1.6219      1.00000
   1411       1.6254      1.00000
   1412       1.6278      1.00000
   1413       1.6324      1.00000
   1414       1.6418      1.00000
   1415       1.6459      1.00000
   1416       1.6506      1.00000
   1417       1.6573      1.00000
   1418       1.6666      1.00000
   1419       1.6801      1.00000
   1420       1.6871      1.00000
   1421       1.7015      1.00000
   1422       1.7085      1.00000
   1423       1.7164      1.00000
   1424       1.7249      1.00000
   1425       1.7349      1.00000
   1426       1.7452      1.00000
   1427       1.7590      1.00000
   1428       1.7616      1.00000
   1429       1.7779      1.00000
   1430       1.7946      1.00000
   1431       1.8106      1.00000
   1432       1.8177      1.00000
   1433       1.9005      1.00000
   1434       1.9167      1.00000
   1435       1.9191      1.00000
   1436       1.9425      1.00000
   1437       2.0835      1.00000
   1438       2.0865      1.00000
   1439       2.0924      1.00000
   1440       2.1372      1.00000
   1441       3.2118      0.35648
   1442       3.2257      0.20512
   1443       3.2365      0.16811
   1444       3.2428      0.12105
   1445       3.2430      0.10993
   1446       3.2722      0.02043
   1447       3.2794      0.01179
   1448       3.2928      0.00423
   1449       3.3029      0.00163
   1450       3.3158      0.00055
   1451       3.3218      0.00024
   1452       3.3306      0.00010
   1453       3.3344      0.00007
   1454       3.3404      0.00003
   1455       3.3473      0.00002
   1456       3.3567      0.00000
   1457       3.3586      0.00000
   1458       3.3612      0.00000
   1459       3.3624      0.00000
   1460       3.3662      0.00000
   1461       3.3698      0.00000
   1462       3.3708      0.00000
   1463       3.3821      0.00000
   1464       3.3844      0.00000
   1465       3.3869      0.00000
   1466       3.4065      0.00000
   1467       3.4220      0.00000
   1468       3.4343      0.00000
   1469       3.4347      0.00000
   1470       3.4462      0.00000
   1471       3.4495      0.00000
   1472       3.4505      0.00000
   1473       3.4564      0.00000
   1474       3.4602      0.00000
   1475       3.4652      0.00000
   1476       3.4710      0.00000
   1477       3.4760      0.00000
   1478       3.4860      0.00000
   1479       3.4909      0.00000
   1480       3.4955      0.00000
   1481       3.5051      0.00000
   1482       3.5098      0.00000
   1483       3.5119      0.00000
   1484       3.5226      0.00000
   1485       3.5319      0.00000
   1486       3.5829      0.00000
   1487       3.5900      0.00000
   1488       3.5930      0.00000
   1489       3.6000      0.00000
   1490       3.6048      0.00000
   1491       3.6100      0.00000
   1492       3.6161      0.00000
   1493       3.6217      0.00000
   1494       3.6273      0.00000
   1495       3.6306      0.00000
   1496       3.6440      0.00000
   1497       3.6512      0.00000
   1498       3.6562      0.00000
   1499       3.6601      0.00000
   1500       3.6745      0.00000
   1501       3.7277      0.00000
   1502       3.7498      0.00000
   1503       3.7616      0.00000
   1504       3.7657      0.00000
   1505       3.8428      0.00000
   1506       3.8958      0.00000
   1507       3.9088      0.00000
   1508       3.9272      0.00000
   1509       3.9391      0.00000
   1510       3.9421      0.00000
   1511       3.9507      0.00000
   1512       3.9662      0.00000
   1513       3.9778      0.00000
   1514       3.9812      0.00000
   1515       3.9829      0.00000
   1516       3.9912      0.00000
   1517       3.9946      0.00000
   1518       3.9961      0.00000
   1519       4.0011      0.00000
   1520       4.0079      0.00000
   1521       4.0173      0.00000
   1522       4.0282      0.00000
   1523       4.0334      0.00000
   1524       4.0503      0.00000
   1525       4.0522      0.00000
   1526       4.0683      0.00000
   1527       4.0795      0.00000
   1528       4.1195      0.00000
   1529       4.1254      0.00000
   1530       4.1298      0.00000
   1531       4.1479      0.00000
   1532       4.1531      0.00000
   1533       4.1700      0.00000
   1534       4.1737      0.00000
   1535       4.1886      0.00000
   1536       4.1917      0.00000
   1537       4.2028      0.00000
   1538       4.2045      0.00000
   1539       4.2077      0.00000
   1540       4.2110      0.00000
   1541       4.2176      0.00000
   1542       4.2214      0.00000
   1543       4.2269      0.00000
   1544       4.2341      0.00000
   1545       4.2380      0.00000
   1546       4.2432      0.00000
   1547       4.2460      0.00000
   1548       4.2583      0.00000
   1549       4.2606      0.00000
   1550       4.2651      0.00000
   1551       4.2690      0.00000
   1552       4.2783      0.00000
   1553       4.2921      0.00000
   1554       4.3341      0.00000
   1555       4.3364      0.00000
   1556       4.3577      0.00000
   1557       4.3597      0.00000
   1558       4.3750      0.00000
   1559       4.3813      0.00000
   1560       4.3964      0.00000
   1561       4.4038      0.00000
   1562       4.4093      0.00000
   1563       4.4184      0.00000
   1564       4.4331      0.00000
   1565       4.4444      0.00000
   1566       4.4516      0.00000
   1567       4.4552      0.00000
   1568       4.4679      0.00000
   1569       4.4936      0.00000
   1570       4.5086      0.00000
   1571       4.5172      0.00000
   1572       4.5182      0.00000
   1573       4.5494      0.00000
   1574       4.5592      0.00000
   1575       4.5596      0.00000
   1576       4.5711      0.00000
   1577       4.5751      0.00000
   1578       4.5826      0.00000
   1579       4.5886      0.00000
   1580       4.6300      0.00000
   1581       4.6420      0.00000
   1582       4.6759      0.00000
   1583       4.7082      0.00000
   1584       4.7321      0.00000
   1585       4.7423      0.00000
   1586       4.7513      0.00000
   1587       4.7618      0.00000
   1588       4.8255      0.00000
   1589       4.8286      0.00000
   1590       4.8460      0.00000
   1591       4.8665      0.00000
   1592       4.8934      0.00000
   1593       4.9399      0.00000
   1594       5.0716      0.00000
   1595       5.1004      0.00000
   1596       5.1325      0.00000
   1597       5.1745      0.00000
   1598       5.2206      0.00000
   1599       5.2244      0.00000
   1600       5.2338      0.00000
   1601       5.2674      0.00000
   1602       5.3137      0.00000
   1603       5.3213      0.00000
   1604       5.3766      0.00000
   1605       5.4395      0.00000
   1606       5.4452      0.00000
   1607       5.4750      0.00000
   1608       5.5570      0.00000
   1609       5.5645      0.00000
   1610       5.6312      0.00000
   1611       5.7065      0.00000
   1612       5.7656      0.00000
   1613       5.7846      0.00000
   1614       5.7925      0.00000
   1615       5.8897      0.00000
   1616       5.8939      0.00000
   1617       5.9678      0.00000
   1618       6.0123      0.00000
   1619       6.0925      0.00000
   1620       6.1674      0.00000
   1621       6.1980      0.00000
   1622       6.2055      0.00000
   1623       6.2434      0.00000
   1624       6.2900      0.00000
   1625       6.3443      0.00000
   1626       6.3775      0.00000
   1627       6.3960      0.00000
   1628       6.4661      0.00000
   1629       6.4690      0.00000
   1630       6.4781      0.00000
   1631       6.5134      0.00000
   1632       6.5261      0.00000
   1633       6.5326      0.00000
   1634       6.5432      0.00000
   1635       6.5668      0.00000
   1636       6.5795      0.00000
   1637       6.6152      0.00000
   1638       6.6265      0.00000
   1639       6.6457      0.00000
   1640       6.7104      0.00000
   1641       6.7248      0.00000
   1642       6.7588      0.00000
   1643       6.7730      0.00000
   1644       6.7863      0.00000
   1645       6.8005      0.00000
   1646       6.8116      0.00000
   1647       6.8291      0.00000
   1648       6.8505      0.00000
   1649       6.8591      0.00000
   1650       6.8689      0.00000
   1651       6.8917      0.00000
   1652       6.9115      0.00000
   1653       6.9229      0.00000
   1654       6.9350      0.00000
   1655       6.9485      0.00000
   1656       6.9654      0.00000
   1657       6.9721      0.00000
   1658       6.9888      0.00000
   1659       6.9979      0.00000
   1660       7.0026      0.00000
   1661       7.0129      0.00000
   1662       7.0250      0.00000
   1663       7.0371      0.00000
   1664       7.0500      0.00000
   1665       7.0622      0.00000
   1666       7.0694      0.00000
   1667       7.0805      0.00000
   1668       7.0859      0.00000
   1669       7.1060      0.00000
   1670       7.1121      0.00000
   1671       7.1265      0.00000
   1672       7.1269      0.00000
   1673       7.1460      0.00000
   1674       7.1622      0.00000
   1675       7.1960      0.00000
   1676       7.2114      0.00000
   1677       7.2236      0.00000
   1678       7.2428      0.00000
   1679       7.2533      0.00000
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   1681       7.2724      0.00000
   1682       7.2806      0.00000
   1683       7.2852      0.00000
   1684       7.3008      0.00000
   1685       7.3084      0.00000
   1686       7.3144      0.00000
   1687       7.3212      0.00000
   1688       7.3303      0.00000
   1689       7.3427      0.00000
   1690       7.3462      0.00000
   1691       7.3650      0.00000
   1692       7.3767      0.00000
   1693       7.3859      0.00000
   1694       7.3928      0.00000
   1695       7.4026      0.00000
   1696       7.4142      0.00000
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   1700       7.4917      0.00000
   1701       7.5037      0.00000
   1702       7.5275      0.00000
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   1704       7.5832      0.00000
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   1711       7.7509      0.00000
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   1713       7.7674      0.00000
   1714       7.7889      0.00000
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   1722       7.9195      0.00000
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   1726       7.9888      0.00000
   1727       8.0114      0.00000
   1728       8.0669      0.00000
   1729       8.1007      0.00000
   1730       8.1370      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -54.8654      1.00000
      3     -54.0057      1.00000
      4     -54.0013      1.00000
      5     -53.9983      1.00000
      6     -53.9714      1.00000
      7     -53.9590      1.00000
      8     -53.9342      1.00000
      9     -53.9326      1.00000
     10     -53.9269      1.00000
     11     -53.9192      1.00000
     12     -53.9182      1.00000
     13     -53.9148      1.00000
     14     -53.9068      1.00000
     15     -53.9055      1.00000
     16     -53.9049      1.00000
     17     -53.9041      1.00000
     18     -53.9029      1.00000
     19     -53.9007      1.00000
     20     -53.9001      1.00000
     21     -53.8987      1.00000
     22     -53.8982      1.00000
     23     -53.8944      1.00000
     24     -53.8942      1.00000
     25     -53.8914      1.00000
     26     -53.8902      1.00000
     27     -53.8898      1.00000
     28     -53.8874      1.00000
     29     -53.8870      1.00000
     30     -53.8850      1.00000
     31     -53.8833      1.00000
     32     -53.8812      1.00000
     33     -53.8795      1.00000
     34     -53.8791      1.00000
     35     -53.8753      1.00000
     36     -53.8717      1.00000
     37     -53.8657      1.00000
     38     -53.8644      1.00000
     39     -53.8626      1.00000
     40     -53.8583      1.00000
     41     -53.8575      1.00000
     42     -53.8540      1.00000
     43     -53.8529      1.00000
     44     -53.8504      1.00000
     45     -53.8501      1.00000
     46     -53.8492      1.00000
     47     -53.8487      1.00000
     48     -53.8454      1.00000
     49     -53.8434      1.00000
     50     -53.8405      1.00000
     51     -53.8373      1.00000
     52     -53.8367      1.00000
     53     -53.8365      1.00000
     54     -53.8359      1.00000
     55     -53.8356      1.00000
     56     -53.8343      1.00000
     57     -53.8327      1.00000
     58     -53.8250      1.00000
     59     -53.8161      1.00000
     60     -53.8048      1.00000
     61     -53.8014      1.00000
     62     -53.8012      1.00000
     63     -53.8006      1.00000
     64     -53.7980      1.00000
     65     -53.7951      1.00000
     66     -53.7944      1.00000
     67     -53.7901      1.00000
     68     -53.7855      1.00000
     69     -53.7853      1.00000
     70     -53.7836      1.00000
     71     -53.7667      1.00000
     72     -53.7632      1.00000
     73     -53.7553      1.00000
     74     -53.7535      1.00000
     75     -53.7530      1.00000
     76     -53.7501      1.00000
     77     -53.7470      1.00000
     78     -53.7424      1.00000
     79     -53.7424      1.00000
     80     -53.7306      1.00000
     81     -53.7269      1.00000
     82     -53.7255      1.00000
     83     -53.7247      1.00000
     84     -53.7210      1.00000
     85     -53.7208      1.00000
     86     -53.7109      1.00000
     87     -53.7096      1.00000
     88     -53.7073      1.00000
     89     -53.7032      1.00000
     90     -53.6893      1.00000
     91     -53.6826      1.00000
     92     -53.6812      1.00000
     93     -53.6799      1.00000
     94     -53.6792      1.00000
     95     -53.6749      1.00000
     96     -53.5983      1.00000
     97     -53.4960      1.00000
     98     -53.4707      1.00000
     99     -49.6790      1.00000
    100     -49.6244      1.00000
    101     -49.6026      1.00000
    102     -49.5915      1.00000
    103     -49.5798      1.00000
    104     -49.5620      1.00000
    105     -49.5620      1.00000
    106     -49.5539      1.00000
    107     -49.5515      1.00000
    108     -49.5448      1.00000
    109     -49.5442      1.00000
    110     -49.5379      1.00000
    111     -49.5360      1.00000
    112     -49.5352      1.00000
    113     -49.5351      1.00000
    114     -49.5318      1.00000
    115     -49.5235      1.00000
    116     -49.5228      1.00000
    117     -49.5220      1.00000
    118     -49.5205      1.00000
    119     -49.5203      1.00000
    120     -49.5197      1.00000
    121     -49.5172      1.00000
    122     -49.5172      1.00000
    123     -49.5169      1.00000
    124     -49.5144      1.00000
    125     -49.5138      1.00000
    126     -49.5121      1.00000
    127     -49.5114      1.00000
    128     -49.5106      1.00000
    129     -49.5092      1.00000
    130     -49.5053      1.00000
    131     -49.5040      1.00000
    132     -49.5011      1.00000
    133     -49.5001      1.00000
    134     -49.5000      1.00000
    135     -49.4973      1.00000
    136     -49.4969      1.00000
    137     -49.4951      1.00000
    138     -49.4948      1.00000
    139     -49.4945      1.00000
    140     -49.4938      1.00000
    141     -49.4927      1.00000
    142     -49.4874      1.00000
    143     -49.4872      1.00000
    144     -49.4867      1.00000
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    146     -49.4831      1.00000
    147     -49.4817      1.00000
    148     -49.4780      1.00000
    149     -49.4769      1.00000
    150     -49.4758      1.00000
    151     -49.4752      1.00000
    152     -49.4750      1.00000
    153     -49.4725      1.00000
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    156     -49.4708      1.00000
    157     -49.4665      1.00000
    158     -49.4632      1.00000
    159     -49.4623      1.00000
    160     -49.4614      1.00000
    161     -49.4593      1.00000
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    163     -49.4590      1.00000
    164     -49.4582      1.00000
    165     -49.4530      1.00000
    166     -49.4504      1.00000
    167     -49.4502      1.00000
    168     -49.4493      1.00000
    169     -49.4490      1.00000
    170     -49.4460      1.00000
    171     -49.4428      1.00000
    172     -49.4397      1.00000
    173     -49.4390      1.00000
    174     -49.4378      1.00000
    175     -49.4322      1.00000
    176     -49.4318      1.00000
    177     -49.4318      1.00000
    178     -49.4278      1.00000
    179     -49.4274      1.00000
    180     -49.4240      1.00000
    181     -49.4236      1.00000
    182     -49.4149      1.00000
    183     -49.4119      1.00000
    184     -49.4069      1.00000
    185     -49.4028      1.00000
    186     -49.3994      1.00000
    187     -49.3907      1.00000
    188     -49.3875      1.00000
    189     -49.3823      1.00000
    190     -49.3817      1.00000
    191     -49.3665      1.00000
    192     -49.3662      1.00000
    193     -49.3536      1.00000
    194     -49.3432      1.00000
    195     -38.7430      1.00000
    196     -38.7231      1.00000
    197     -38.6762      1.00000
    198     -38.6678      1.00000
    199     -38.6677      1.00000
    200     -38.6660      1.00000
    201     -38.6528      1.00000
    202     -38.6464      1.00000
    203     -38.6450      1.00000
    204     -38.5906      1.00000
    205     -38.5851      1.00000
    206     -38.5849      1.00000
    207     -38.5679      1.00000
    208     -38.5604      1.00000
    209     -38.5072      1.00000
    210     -38.5039      1.00000
    211     -38.5031      1.00000
    212     -38.4992      1.00000
    213     -38.4941      1.00000
    214     -38.4940      1.00000
    215     -38.4868      1.00000
    216     -38.4368      1.00000
    217     -38.4339      1.00000
    218     -38.4258      1.00000
    219     -37.3248      1.00000
    220     -37.3122      1.00000
    221     -37.2998      1.00000
    222     -37.2797      1.00000
    223     -37.1622      1.00000
    224     -37.1540      1.00000
    225     -37.1220      1.00000
    226     -37.1168      1.00000
    227     -37.1129      1.00000
    228     -37.1129      1.00000
    229     -37.1093      1.00000
    230     -37.1056      1.00000
    231     -37.1040      1.00000
    232     -37.0900      1.00000
    233     -37.0807      1.00000
    234     -37.0793      1.00000
    235     -37.0759      1.00000
    236     -37.0752      1.00000
    237     -37.0586      1.00000
    238     -37.0539      1.00000
    239     -37.0532      1.00000
    240     -37.0170      1.00000
    241     -37.0082      1.00000
    242     -37.0082      1.00000
    243     -37.0075      1.00000
    244     -37.0056      1.00000
    245     -36.9957      1.00000
    246     -36.9802      1.00000
    247     -36.9763      1.00000
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   1396       1.5353      1.00000
   1397       1.5428      1.00000
   1398       1.5480      1.00000
   1399       1.5561      1.00000
   1400       1.5613      1.00000
   1401       1.5650      1.00000
   1402       1.5715      1.00000
   1403       1.5799      1.00000
   1404       1.5862      1.00000
   1405       1.5977      1.00000
   1406       1.5986      1.00000
   1407       1.6065      1.00000
   1408       1.6121      1.00000
   1409       1.6192      1.00000
   1410       1.6206      1.00000
   1411       1.6251      1.00000
   1412       1.6273      1.00000
   1413       1.6337      1.00000
   1414       1.6432      1.00000
   1415       1.6456      1.00000
   1416       1.6522      1.00000
   1417       1.6552      1.00000
   1418       1.6651      1.00000
   1419       1.6814      1.00000
   1420       1.6878      1.00000
   1421       1.7024      1.00000
   1422       1.7062      1.00000
   1423       1.7168      1.00000
   1424       1.7247      1.00000
   1425       1.7359      1.00000
   1426       1.7445      1.00000
   1427       1.7576      1.00000
   1428       1.7627      1.00000
   1429       1.7785      1.00000
   1430       1.7952      1.00000
   1431       1.8100      1.00000
   1432       1.8177      1.00000
   1433       1.9005      1.00000
   1434       1.9160      1.00000
   1435       1.9197      1.00000
   1436       1.9426      1.00000
   1437       2.0825      1.00000
   1438       2.0868      1.00000
   1439       2.0930      1.00000
   1440       2.1372      1.00000
   1441       3.2118      0.35638
   1442       3.2258      0.20479
   1443       3.2365      0.16810
   1444       3.2425      0.12211
   1445       3.2432      0.10951
   1446       3.2725      0.02008
   1447       3.2791      0.01206
   1448       3.2929      0.00419
   1449       3.3030      0.00161
   1450       3.3158      0.00056
   1451       3.3215      0.00024
   1452       3.3307      0.00010
   1453       3.3344      0.00007
   1454       3.3405      0.00003
   1455       3.3473      0.00002
   1456       3.3575      0.00000
   1457       3.3582      0.00000
   1458       3.3606      0.00000
   1459       3.3625      0.00000
   1460       3.3666      0.00000
   1461       3.3695      0.00000
   1462       3.3709      0.00000
   1463       3.3823      0.00000
   1464       3.3840      0.00000
   1465       3.3869      0.00000
   1466       3.4066      0.00000
   1467       3.4219      0.00000
   1468       3.4335      0.00000
   1469       3.4359      0.00000
   1470       3.4462      0.00000
   1471       3.4494      0.00000
   1472       3.4510      0.00000
   1473       3.4559      0.00000
   1474       3.4594      0.00000
   1475       3.4660      0.00000
   1476       3.4710      0.00000
   1477       3.4761      0.00000
   1478       3.4868      0.00000
   1479       3.4900      0.00000
   1480       3.4948      0.00000
   1481       3.5044      0.00000
   1482       3.5113      0.00000
   1483       3.5141      0.00000
   1484       3.5224      0.00000
   1485       3.5294      0.00000
   1486       3.5831      0.00000
   1487       3.5900      0.00000
   1488       3.5929      0.00000
   1489       3.6003      0.00000
   1490       3.6047      0.00000
   1491       3.6097      0.00000
   1492       3.6161      0.00000
   1493       3.6220      0.00000
   1494       3.6275      0.00000
   1495       3.6310      0.00000
   1496       3.6439      0.00000
   1497       3.6505      0.00000
   1498       3.6563      0.00000
   1499       3.6603      0.00000
   1500       3.6746      0.00000
   1501       3.7276      0.00000
   1502       3.7500      0.00000
   1503       3.7612      0.00000
   1504       3.7659      0.00000
   1505       3.8428      0.00000
   1506       3.8958      0.00000
   1507       3.9089      0.00000
   1508       3.9270      0.00000
   1509       3.9379      0.00000
   1510       3.9431      0.00000
   1511       3.9511      0.00000
   1512       3.9663      0.00000
   1513       3.9780      0.00000
   1514       3.9809      0.00000
   1515       3.9822      0.00000
   1516       3.9926      0.00000
   1517       3.9936      0.00000
   1518       3.9970      0.00000
   1519       4.0023      0.00000
   1520       4.0047      0.00000
   1521       4.0180      0.00000
   1522       4.0281      0.00000
   1523       4.0334      0.00000
   1524       4.0504      0.00000
   1525       4.0525      0.00000
   1526       4.0681      0.00000
   1527       4.0794      0.00000
   1528       4.1194      0.00000
   1529       4.1251      0.00000
   1530       4.1296      0.00000
   1531       4.1488      0.00000
   1532       4.1529      0.00000
   1533       4.1700      0.00000
   1534       4.1744      0.00000
   1535       4.1873      0.00000
   1536       4.1916      0.00000
   1537       4.2007      0.00000
   1538       4.2048      0.00000
   1539       4.2080      0.00000
   1540       4.2122      0.00000
   1541       4.2152      0.00000
   1542       4.2218      0.00000
   1543       4.2272      0.00000
   1544       4.2321      0.00000
   1545       4.2372      0.00000
   1546       4.2431      0.00000
   1547       4.2454      0.00000
   1548       4.2594      0.00000
   1549       4.2620      0.00000
   1550       4.2649      0.00000
   1551       4.2692      0.00000
   1552       4.2786      0.00000
   1553       4.2910      0.00000
   1554       4.3333      0.00000
   1555       4.3356      0.00000
   1556       4.3566      0.00000
   1557       4.3581      0.00000
   1558       4.3765      0.00000
   1559       4.3805      0.00000
   1560       4.3929      0.00000
   1561       4.4031      0.00000
   1562       4.4083      0.00000
   1563       4.4173      0.00000
   1564       4.4322      0.00000
   1565       4.4467      0.00000
   1566       4.4506      0.00000
   1567       4.4592      0.00000
   1568       4.4653      0.00000
   1569       4.4932      0.00000
   1570       4.5061      0.00000
   1571       4.5145      0.00000
   1572       4.5198      0.00000
   1573       4.5464      0.00000
   1574       4.5538      0.00000
   1575       4.5574      0.00000
   1576       4.5696      0.00000
   1577       4.5768      0.00000
   1578       4.5876      0.00000
   1579       4.5943      0.00000
   1580       4.6060      0.00000
   1581       4.6588      0.00000
   1582       4.6741      0.00000
   1583       4.6839      0.00000
   1584       4.6852      0.00000
   1585       4.7246      0.00000
   1586       4.7406      0.00000
   1587       4.7528      0.00000
   1588       4.7863      0.00000
   1589       4.7942      0.00000
   1590       4.7951      0.00000
   1591       4.8330      0.00000
   1592       4.8802      0.00000
   1593       4.8951      0.00000
   1594       5.0419      0.00000
   1595       5.1254      0.00000
   1596       5.1613      0.00000
   1597       5.1714      0.00000
   1598       5.1789      0.00000
   1599       5.1793      0.00000
   1600       5.2164      0.00000
   1601       5.2415      0.00000
   1602       5.2892      0.00000
   1603       5.3128      0.00000
   1604       5.3902      0.00000
   1605       5.3918      0.00000
   1606       5.4516      0.00000
   1607       5.4742      0.00000
   1608       5.5136      0.00000
   1609       5.5145      0.00000
   1610       5.5706      0.00000
   1611       5.7149      0.00000
   1612       5.7605      0.00000
   1613       5.7882      0.00000
   1614       5.7909      0.00000
   1615       5.8272      0.00000
   1616       5.8996      0.00000
   1617       5.9945      0.00000
   1618       6.0059      0.00000
   1619       6.1083      0.00000
   1620       6.1687      0.00000
   1621       6.1872      0.00000
   1622       6.2061      0.00000
   1623       6.2434      0.00000
   1624       6.3030      0.00000
   1625       6.3509      0.00000
   1626       6.3904      0.00000
   1627       6.4054      0.00000
   1628       6.4427      0.00000
   1629       6.4639      0.00000
   1630       6.4789      0.00000
   1631       6.5034      0.00000
   1632       6.5138      0.00000
   1633       6.5271      0.00000
   1634       6.5417      0.00000
   1635       6.5575      0.00000
   1636       6.5662      0.00000
   1637       6.5866      0.00000
   1638       6.6274      0.00000
   1639       6.6413      0.00000
   1640       6.6878      0.00000
   1641       6.7161      0.00000
   1642       6.7495      0.00000
   1643       6.7545      0.00000
   1644       6.7812      0.00000
   1645       6.7959      0.00000
   1646       6.8091      0.00000
   1647       6.8162      0.00000
   1648       6.8274      0.00000
   1649       6.8735      0.00000
   1650       6.8765      0.00000
   1651       6.9067      0.00000
   1652       6.9123      0.00000
   1653       6.9215      0.00000
   1654       6.9316      0.00000
   1655       6.9505      0.00000
   1656       6.9674      0.00000
   1657       6.9719      0.00000
   1658       6.9901      0.00000
   1659       6.9940      0.00000
   1660       7.0055      0.00000
   1661       7.0223      0.00000
   1662       7.0276      0.00000
   1663       7.0366      0.00000
   1664       7.0455      0.00000
   1665       7.0541      0.00000
   1666       7.0681      0.00000
   1667       7.0723      0.00000
   1668       7.0805      0.00000
   1669       7.0993      0.00000
   1670       7.1173      0.00000
   1671       7.1284      0.00000
   1672       7.1381      0.00000
   1673       7.1440      0.00000
   1674       7.1658      0.00000
   1675       7.1946      0.00000
   1676       7.2125      0.00000
   1677       7.2248      0.00000
   1678       7.2404      0.00000
   1679       7.2447      0.00000
   1680       7.2566      0.00000
   1681       7.2709      0.00000
   1682       7.2789      0.00000
   1683       7.2848      0.00000
   1684       7.2952      0.00000
   1685       7.3011      0.00000
   1686       7.3138      0.00000
   1687       7.3261      0.00000
   1688       7.3344      0.00000
   1689       7.3407      0.00000
   1690       7.3546      0.00000
   1691       7.3646      0.00000
   1692       7.3773      0.00000
   1693       7.3877      0.00000
   1694       7.3902      0.00000
   1695       7.4121      0.00000
   1696       7.4195      0.00000
   1697       7.4367      0.00000
   1698       7.4642      0.00000
   1699       7.4762      0.00000
   1700       7.4909      0.00000
   1701       7.4977      0.00000
   1702       7.5266      0.00000
   1703       7.5368      0.00000
   1704       7.5779      0.00000
   1705       7.5979      0.00000
   1706       7.6132      0.00000
   1707       7.6595      0.00000
   1708       7.6683      0.00000
   1709       7.6804      0.00000
   1710       7.7172      0.00000
   1711       7.7267      0.00000
   1712       7.7444      0.00000
   1713       7.7585      0.00000
   1714       7.7657      0.00000
   1715       7.7857      0.00000
   1716       7.8075      0.00000
   1717       7.8317      0.00000
   1718       7.8424      0.00000
   1719       7.8560      0.00000
   1720       7.8653      0.00000
   1721       7.8870      0.00000
   1722       7.9057      0.00000
   1723       7.9271      0.00000
   1724       7.9498      0.00000
   1725       7.9706      0.00000
   1726       7.9905      0.00000
   1727       8.0212      0.00000
   1728       8.0673      0.00000
   1729       8.0783      0.00000
   1730       8.1629      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8918      1.00000
      2     -54.8186      1.00000
      3     -54.0289      1.00000
      4     -54.0156      1.00000
      5     -54.0085      1.00000
      6     -54.0042      1.00000
      7     -54.0001      1.00000
      8     -53.9997      1.00000
      9     -53.9899      1.00000
     10     -53.9897      1.00000
     11     -53.9859      1.00000
     12     -53.9782      1.00000
     13     -53.9741      1.00000
     14     -53.9636      1.00000
     15     -53.9508      1.00000
     16     -53.9441      1.00000
     17     -53.9420      1.00000
     18     -53.9290      1.00000
     19     -53.9271      1.00000
     20     -53.9160      1.00000
     21     -53.9149      1.00000
     22     -53.9130      1.00000
     23     -53.9113      1.00000
     24     -53.9081      1.00000
     25     -53.9033      1.00000
     26     -53.9004      1.00000
     27     -53.8970      1.00000
     28     -53.8918      1.00000
     29     -53.8866      1.00000
     30     -53.8835      1.00000
     31     -53.8793      1.00000
     32     -53.8713      1.00000
     33     -53.8701      1.00000
     34     -53.8690      1.00000
     35     -53.8684      1.00000
     36     -53.8625      1.00000
     37     -53.8550      1.00000
     38     -53.8515      1.00000
     39     -53.8478      1.00000
     40     -53.8476      1.00000
     41     -53.8450      1.00000
     42     -53.8380      1.00000
     43     -53.8357      1.00000
     44     -53.8314      1.00000
     45     -53.8295      1.00000
     46     -53.8290      1.00000
     47     -53.8254      1.00000
     48     -53.8247      1.00000
     49     -53.8238      1.00000
     50     -53.8231      1.00000
     51     -53.8202      1.00000
     52     -53.8156      1.00000
     53     -53.8108      1.00000
     54     -53.8086      1.00000
     55     -53.8075      1.00000
     56     -53.8061      1.00000
     57     -53.8050      1.00000
     58     -53.7987      1.00000
     59     -53.7892      1.00000
     60     -53.7850      1.00000
     61     -53.7781      1.00000
     62     -53.7745      1.00000
     63     -53.7716      1.00000
     64     -53.7688      1.00000
     65     -53.7602      1.00000
     66     -53.7511      1.00000
     67     -53.7495      1.00000
     68     -53.7485      1.00000
     69     -53.7392      1.00000
     70     -53.7232      1.00000
     71     -53.7223      1.00000
     72     -53.7156      1.00000
     73     -53.7098      1.00000
     74     -53.7062      1.00000
     75     -53.7052      1.00000
     76     -53.7050      1.00000
     77     -53.7044      1.00000
     78     -53.6990      1.00000
     79     -53.6880      1.00000
     80     -53.6879      1.00000
     81     -53.6789      1.00000
     82     -53.6753      1.00000
     83     -53.6744      1.00000
     84     -53.6687      1.00000
     85     -53.6666      1.00000
     86     -53.6642      1.00000
     87     -53.6613      1.00000
     88     -53.6576      1.00000
     89     -53.6549      1.00000
     90     -53.6536      1.00000
     91     -53.6509      1.00000
     92     -53.6487      1.00000
     93     -53.6424      1.00000
     94     -53.6338      1.00000
     95     -53.6334      1.00000
     96     -53.6284      1.00000
     97     -53.6194      1.00000
     98     -53.6117      1.00000
     99     -49.6084      1.00000
    100     -49.5981      1.00000
    101     -49.5811      1.00000
    102     -49.5804      1.00000
    103     -49.5790      1.00000
    104     -49.5773      1.00000
    105     -49.5746      1.00000
    106     -49.5707      1.00000
    107     -49.5703      1.00000
    108     -49.5695      1.00000
    109     -49.5667      1.00000
    110     -49.5650      1.00000
    111     -49.5638      1.00000
    112     -49.5608      1.00000
    113     -49.5587      1.00000
    114     -49.5545      1.00000
    115     -49.5489      1.00000
    116     -49.5437      1.00000
    117     -49.5402      1.00000
    118     -49.5397      1.00000
    119     -49.5300      1.00000
    120     -49.5280      1.00000
    121     -49.5253      1.00000
    122     -49.5241      1.00000
    123     -49.5238      1.00000
    124     -49.5232      1.00000
    125     -49.5207      1.00000
    126     -49.5207      1.00000
    127     -49.5197      1.00000
    128     -49.5189      1.00000
    129     -49.5182      1.00000
    130     -49.5169      1.00000
    131     -49.5162      1.00000
    132     -49.5161      1.00000
    133     -49.5160      1.00000
    134     -49.5152      1.00000
    135     -49.5139      1.00000
    136     -49.5133      1.00000
    137     -49.5123      1.00000
    138     -49.5123      1.00000
    139     -49.5111      1.00000
    140     -49.5090      1.00000
    141     -49.5084      1.00000
    142     -49.5083      1.00000
    143     -49.5080      1.00000
    144     -49.5058      1.00000
    145     -49.5040      1.00000
    146     -49.5037      1.00000
    147     -49.5030      1.00000
    148     -49.5015      1.00000
    149     -49.5000      1.00000
    150     -49.4973      1.00000
    151     -49.4932      1.00000
    152     -49.4931      1.00000
    153     -49.4928      1.00000
    154     -49.4918      1.00000
    155     -49.4915      1.00000
    156     -49.4912      1.00000
    157     -49.4910      1.00000
    158     -49.4904      1.00000
    159     -49.4897      1.00000
    160     -49.4863      1.00000
    161     -49.4852      1.00000
    162     -49.4832      1.00000
    163     -49.4813      1.00000
    164     -49.4810      1.00000
    165     -49.4807      1.00000
    166     -49.4768      1.00000
    167     -49.4703      1.00000
    168     -49.4695      1.00000
    169     -49.4680      1.00000
    170     -49.4673      1.00000
    171     -49.4615      1.00000
    172     -49.4587      1.00000
    173     -49.4579      1.00000
    174     -49.4574      1.00000
    175     -49.4559      1.00000
    176     -49.4557      1.00000
    177     -49.4541      1.00000
    178     -49.4511      1.00000
    179     -49.4471      1.00000
    180     -49.4454      1.00000
    181     -49.4451      1.00000
    182     -49.4415      1.00000
    183     -49.4406      1.00000
    184     -49.4360      1.00000
    185     -49.4344      1.00000
    186     -49.4316      1.00000
    187     -49.4301      1.00000
    188     -49.4285      1.00000
    189     -49.4269      1.00000
    190     -49.4061      1.00000
    191     -49.3673      1.00000
    192     -49.3551      1.00000
    193     -49.3452      1.00000
    194     -49.2380      1.00000
    195     -38.7458      1.00000
    196     -38.7266      1.00000
    197     -38.6794      1.00000
    198     -38.6704      1.00000
    199     -38.6700      1.00000
    200     -38.6689      1.00000
    201     -38.6558      1.00000
    202     -38.6495      1.00000
    203     -38.6481      1.00000
    204     -38.5928      1.00000
    205     -38.5871      1.00000
    206     -38.5869      1.00000
    207     -38.5651      1.00000
    208     -38.5603      1.00000
    209     -38.5046      1.00000
    210     -38.5025      1.00000
    211     -38.5006      1.00000
    212     -38.4988      1.00000
    213     -38.4935      1.00000
    214     -38.4921      1.00000
    215     -38.4860      1.00000
    216     -38.4354      1.00000
    217     -38.4324      1.00000
    218     -38.4247      1.00000
    219     -37.3239      1.00000
    220     -37.3068      1.00000
    221     -37.2988      1.00000
    222     -37.2720      1.00000
    223     -37.1586      1.00000
    224     -37.1456      1.00000
    225     -37.1287      1.00000
    226     -37.1146      1.00000
    227     -37.1145      1.00000
    228     -37.1099      1.00000
    229     -37.1062      1.00000
    230     -37.1045      1.00000
    231     -37.0974      1.00000
    232     -37.0915      1.00000
    233     -37.0816      1.00000
    234     -37.0812      1.00000
    235     -37.0714      1.00000
    236     -37.0675      1.00000
    237     -37.0669      1.00000
    238     -37.0563      1.00000
    239     -37.0556      1.00000
    240     -37.0197      1.00000
    241     -37.0129      1.00000
    242     -37.0109      1.00000
    243     -37.0082      1.00000
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   1391       1.5348      1.00000
   1392       1.5423      1.00000
   1393       1.5476      1.00000
   1394       1.5560      1.00000
   1395       1.5625      1.00000
   1396       1.5638      1.00000
   1397       1.5719      1.00000
   1398       1.5971      1.00000
   1399       1.6035      1.00000
   1400       1.6167      1.00000
   1401       1.6420      1.00000
   1402       1.6620      1.00000
   1403       1.6674      1.00000
   1404       1.6699      1.00000
   1405       1.6757      1.00000
   1406       1.6850      1.00000
   1407       1.7004      1.00000
   1408       1.7063      1.00000
   1409       1.7131      1.00000
   1410       1.7221      1.00000
   1411       1.7254      1.00000
   1412       1.7321      1.00000
   1413       1.7413      1.00000
   1414       1.7536      1.00000
   1415       1.7566      1.00000
   1416       1.7690      1.00000
   1417       1.7725      1.00000
   1418       1.7794      1.00000
   1419       1.7908      1.00000
   1420       1.7942      1.00000
   1421       1.8566      1.00000
   1422       1.8620      1.00000
   1423       1.8672      1.00000
   1424       1.8757      1.00000
   1425       1.8824      1.00000
   1426       1.8989      1.00000
   1427       1.9099      1.00000
   1428       1.9173      1.00000
   1429       1.9837      1.00000
   1430       1.9910      1.00000
   1431       2.0011      1.00000
   1432       2.0032      1.00000
   1433       2.0642      1.00000
   1434       2.0683      1.00000
   1435       2.0843      1.00000
   1436       2.0851      1.00000
   1437       2.1640      1.00000
   1438       2.1669      1.00000
   1439       2.1728      1.00000
   1440       2.1896      1.00000
   1441       3.2389      0.55145
   1442       3.2605      0.24813
   1443       3.2931      0.06103
   1444       3.2971      0.04776
   1445       3.3039      0.03992
   1446       3.3104      0.02389
   1447       3.3113      0.02096
   1448       3.3345      0.00483
   1449       3.3513      0.00078
   1450       3.3602      0.00037
   1451       3.3627      0.00024
   1452       3.3675      0.00020
   1453       3.3722      0.00008
   1454       3.3899      0.00001
   1455       3.3901      0.00001
   1456       3.3980      0.00000
   1457       3.4093      0.00000
   1458       3.4127      0.00000
   1459       3.4199      0.00000
   1460       3.4336      0.00000
   1461       3.4338      0.00000
   1462       3.4389      0.00000
   1463       3.4408      0.00000
   1464       3.4488      0.00000
   1465       3.4523      0.00000
   1466       3.4533      0.00000
   1467       3.4601      0.00000
   1468       3.4648      0.00000
   1469       3.4675      0.00000
   1470       3.4733      0.00000
   1471       3.4773      0.00000
   1472       3.4810      0.00000
   1473       3.4916      0.00000
   1474       3.5119      0.00000
   1475       3.5170      0.00000
   1476       3.5295      0.00000
   1477       3.5407      0.00000
   1478       3.5452      0.00000
   1479       3.5521      0.00000
   1480       3.5598      0.00000
   1481       3.5618      0.00000
   1482       3.5654      0.00000
   1483       3.5693      0.00000
   1484       3.5724      0.00000
   1485       3.5757      0.00000
   1486       3.5784      0.00000
   1487       3.5822      0.00000
   1488       3.5860      0.00000
   1489       3.5908      0.00000
   1490       3.5952      0.00000
   1491       3.6020      0.00000
   1492       3.6104      0.00000
   1493       3.6146      0.00000
   1494       3.6173      0.00000
   1495       3.6288      0.00000
   1496       3.6573      0.00000
   1497       3.6590      0.00000
   1498       3.6592      0.00000
   1499       3.6668      0.00000
   1500       3.6804      0.00000
   1501       3.6838      0.00000
   1502       3.6866      0.00000
   1503       3.6911      0.00000
   1504       3.7045      0.00000
   1505       3.7914      0.00000
   1506       3.8477      0.00000
   1507       3.9010      0.00000
   1508       3.9157      0.00000
   1509       3.9500      0.00000
   1510       3.9658      0.00000
   1511       3.9718      0.00000
   1512       4.0075      0.00000
   1513       4.0309      0.00000
   1514       4.0336      0.00000
   1515       4.0471      0.00000
   1516       4.0575      0.00000
   1517       4.0612      0.00000
   1518       4.0665      0.00000
   1519       4.0724      0.00000
   1520       4.0820      0.00000
   1521       4.0888      0.00000
   1522       4.0925      0.00000
   1523       4.1017      0.00000
   1524       4.1061      0.00000
   1525       4.1136      0.00000
   1526       4.1164      0.00000
   1527       4.1252      0.00000
   1528       4.1283      0.00000
   1529       4.1315      0.00000
   1530       4.1451      0.00000
   1531       4.1548      0.00000
   1532       4.1560      0.00000
   1533       4.1620      0.00000
   1534       4.1677      0.00000
   1535       4.1764      0.00000
   1536       4.1862      0.00000
   1537       4.1918      0.00000
   1538       4.2033      0.00000
   1539       4.2156      0.00000
   1540       4.2230      0.00000
   1541       4.2240      0.00000
   1542       4.2261      0.00000
   1543       4.2282      0.00000
   1544       4.2316      0.00000
   1545       4.2346      0.00000
   1546       4.2373      0.00000
   1547       4.2393      0.00000
   1548       4.2414      0.00000
   1549       4.2441      0.00000
   1550       4.2508      0.00000
   1551       4.2522      0.00000
   1552       4.2587      0.00000
   1553       4.2640      0.00000
   1554       4.2667      0.00000
   1555       4.2718      0.00000
   1556       4.2752      0.00000
   1557       4.2785      0.00000
   1558       4.2826      0.00000
   1559       4.2883      0.00000
   1560       4.2900      0.00000
   1561       4.2910      0.00000
   1562       4.2946      0.00000
   1563       4.3020      0.00000
   1564       4.3057      0.00000
   1565       4.3057      0.00000
   1566       4.3141      0.00000
   1567       4.3192      0.00000
   1568       4.3204      0.00000
   1569       4.3236      0.00000
   1570       4.3297      0.00000
   1571       4.3314      0.00000
   1572       4.3371      0.00000
   1573       4.3417      0.00000
   1574       4.3483      0.00000
   1575       4.3535      0.00000
   1576       4.3584      0.00000
   1577       4.3652      0.00000
   1578       4.3694      0.00000
   1579       4.3818      0.00000
   1580       4.3852      0.00000
   1581       4.4037      0.00000
   1582       4.4308      0.00000
   1583       4.4404      0.00000
   1584       4.4516      0.00000
   1585       4.4621      0.00000
   1586       4.4649      0.00000
   1587       4.4720      0.00000
   1588       4.4822      0.00000
   1589       4.5823      0.00000
   1590       4.6101      0.00000
   1591       4.6265      0.00000
   1592       4.6628      0.00000
   1593       4.6867      0.00000
   1594       4.7685      0.00000
   1595       4.7927      0.00000
   1596       4.8201      0.00000
   1597       4.8526      0.00000
   1598       5.0615      0.00000
   1599       5.0874      0.00000
   1600       5.1147      0.00000
   1601       5.1839      0.00000
   1602       5.2049      0.00000
   1603       5.2232      0.00000
   1604       5.2810      0.00000
   1605       5.3194      0.00000
   1606       5.3277      0.00000
   1607       5.4404      0.00000
   1608       5.4762      0.00000
   1609       5.4820      0.00000
   1610       5.5267      0.00000
   1611       5.5681      0.00000
   1612       5.7788      0.00000
   1613       5.8002      0.00000
   1614       5.8139      0.00000
   1615       5.8378      0.00000
   1616       5.9195      0.00000
   1617       5.9373      0.00000
   1618       5.9414      0.00000
   1619       6.0313      0.00000
   1620       6.1613      0.00000
   1621       6.1709      0.00000
   1622       6.1870      0.00000
   1623       6.1962      0.00000
   1624       6.3247      0.00000
   1625       6.3754      0.00000
   1626       6.4319      0.00000
   1627       6.4332      0.00000
   1628       6.4604      0.00000
   1629       6.4903      0.00000
   1630       6.5176      0.00000
   1631       6.5258      0.00000
   1632       6.5267      0.00000
   1633       6.5433      0.00000
   1634       6.5570      0.00000
   1635       6.5825      0.00000
   1636       6.6001      0.00000
   1637       6.6397      0.00000
   1638       6.6547      0.00000
   1639       6.6844      0.00000
   1640       6.7116      0.00000
   1641       6.7224      0.00000
   1642       6.7516      0.00000
   1643       6.7758      0.00000
   1644       6.7901      0.00000
   1645       6.8053      0.00000
   1646       6.8231      0.00000
   1647       6.8466      0.00000
   1648       6.8553      0.00000
   1649       6.8610      0.00000
   1650       6.8741      0.00000
   1651       6.8919      0.00000
   1652       6.9076      0.00000
   1653       6.9136      0.00000
   1654       6.9250      0.00000
   1655       6.9373      0.00000
   1656       6.9606      0.00000
   1657       6.9756      0.00000
   1658       6.9920      0.00000
   1659       7.0064      0.00000
   1660       7.0105      0.00000
   1661       7.0191      0.00000
   1662       7.0350      0.00000
   1663       7.0411      0.00000
   1664       7.0507      0.00000
   1665       7.0561      0.00000
   1666       7.0648      0.00000
   1667       7.0691      0.00000
   1668       7.0808      0.00000
   1669       7.0903      0.00000
   1670       7.1084      0.00000
   1671       7.1276      0.00000
   1672       7.1471      0.00000
   1673       7.1727      0.00000
   1674       7.1817      0.00000
   1675       7.2053      0.00000
   1676       7.2214      0.00000
   1677       7.2422      0.00000
   1678       7.2459      0.00000
   1679       7.2585      0.00000
   1680       7.2662      0.00000
   1681       7.2732      0.00000
   1682       7.2909      0.00000
   1683       7.3009      0.00000
   1684       7.3012      0.00000
   1685       7.3088      0.00000
   1686       7.3179      0.00000
   1687       7.3322      0.00000
   1688       7.3374      0.00000
   1689       7.3390      0.00000
   1690       7.3587      0.00000
   1691       7.3650      0.00000
   1692       7.3819      0.00000
   1693       7.3917      0.00000
   1694       7.3975      0.00000
   1695       7.4095      0.00000
   1696       7.4173      0.00000
   1697       7.4311      0.00000
   1698       7.4468      0.00000
   1699       7.4668      0.00000
   1700       7.4755      0.00000
   1701       7.5069      0.00000
   1702       7.5254      0.00000
   1703       7.5436      0.00000
   1704       7.5612      0.00000
   1705       7.6202      0.00000
   1706       7.6398      0.00000
   1707       7.6633      0.00000
   1708       7.7026      0.00000
   1709       7.7188      0.00000
   1710       7.7348      0.00000
   1711       7.7495      0.00000
   1712       7.7604      0.00000
   1713       7.7679      0.00000
   1714       7.7990      0.00000
   1715       7.8109      0.00000
   1716       7.8251      0.00000
   1717       7.8422      0.00000
   1718       7.8479      0.00000
   1719       7.8739      0.00000
   1720       7.8826      0.00000
   1721       7.9145      0.00000
   1722       7.9195      0.00000
   1723       7.9386      0.00000
   1724       7.9461      0.00000
   1725       7.9816      0.00000
   1726       8.0137      0.00000
   1727       8.0194      0.00000
   1728       8.0587      0.00000
   1729       8.0908      0.00000
   1730       8.1341      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8918      1.00000
      2     -54.8186      1.00000
      3     -54.0289      1.00000
      4     -54.0156      1.00000
      5     -54.0085      1.00000
      6     -54.0042      1.00000
      7     -54.0001      1.00000
      8     -53.9997      1.00000
      9     -53.9899      1.00000
     10     -53.9897      1.00000
     11     -53.9859      1.00000
     12     -53.9782      1.00000
     13     -53.9741      1.00000
     14     -53.9636      1.00000
     15     -53.9508      1.00000
     16     -53.9441      1.00000
     17     -53.9420      1.00000
     18     -53.9290      1.00000
     19     -53.9271      1.00000
     20     -53.9160      1.00000
     21     -53.9149      1.00000
     22     -53.9130      1.00000
     23     -53.9113      1.00000
     24     -53.9081      1.00000
     25     -53.9033      1.00000
     26     -53.9004      1.00000
     27     -53.8970      1.00000
     28     -53.8918      1.00000
     29     -53.8866      1.00000
     30     -53.8835      1.00000
     31     -53.8793      1.00000
     32     -53.8713      1.00000
     33     -53.8701      1.00000
     34     -53.8690      1.00000
     35     -53.8684      1.00000
     36     -53.8625      1.00000
     37     -53.8550      1.00000
     38     -53.8515      1.00000
     39     -53.8478      1.00000
     40     -53.8476      1.00000
     41     -53.8450      1.00000
     42     -53.8380      1.00000
     43     -53.8357      1.00000
     44     -53.8314      1.00000
     45     -53.8295      1.00000
     46     -53.8290      1.00000
     47     -53.8254      1.00000
     48     -53.8247      1.00000
     49     -53.8238      1.00000
     50     -53.8231      1.00000
     51     -53.8202      1.00000
     52     -53.8156      1.00000
     53     -53.8108      1.00000
     54     -53.8086      1.00000
     55     -53.8075      1.00000
     56     -53.8061      1.00000
     57     -53.8050      1.00000
     58     -53.7987      1.00000
     59     -53.7892      1.00000
     60     -53.7850      1.00000
     61     -53.7781      1.00000
     62     -53.7745      1.00000
     63     -53.7716      1.00000
     64     -53.7688      1.00000
     65     -53.7602      1.00000
     66     -53.7511      1.00000
     67     -53.7495      1.00000
     68     -53.7485      1.00000
     69     -53.7392      1.00000
     70     -53.7232      1.00000
     71     -53.7223      1.00000
     72     -53.7156      1.00000
     73     -53.7098      1.00000
     74     -53.7062      1.00000
     75     -53.7052      1.00000
     76     -53.7050      1.00000
     77     -53.7044      1.00000
     78     -53.6990      1.00000
     79     -53.6880      1.00000
     80     -53.6879      1.00000
     81     -53.6789      1.00000
     82     -53.6753      1.00000
     83     -53.6744      1.00000
     84     -53.6687      1.00000
     85     -53.6666      1.00000
     86     -53.6642      1.00000
     87     -53.6613      1.00000
     88     -53.6576      1.00000
     89     -53.6549      1.00000
     90     -53.6536      1.00000
     91     -53.6509      1.00000
     92     -53.6487      1.00000
     93     -53.6424      1.00000
     94     -53.6338      1.00000
     95     -53.6334      1.00000
     96     -53.6284      1.00000
     97     -53.6194      1.00000
     98     -53.6117      1.00000
     99     -49.6084      1.00000
    100     -49.5981      1.00000
    101     -49.5811      1.00000
    102     -49.5804      1.00000
    103     -49.5790      1.00000
    104     -49.5773      1.00000
    105     -49.5746      1.00000
    106     -49.5707      1.00000
    107     -49.5703      1.00000
    108     -49.5695      1.00000
    109     -49.5666      1.00000
    110     -49.5650      1.00000
    111     -49.5638      1.00000
    112     -49.5608      1.00000
    113     -49.5587      1.00000
    114     -49.5545      1.00000
    115     -49.5489      1.00000
    116     -49.5437      1.00000
    117     -49.5402      1.00000
    118     -49.5397      1.00000
    119     -49.5300      1.00000
    120     -49.5280      1.00000
    121     -49.5253      1.00000
    122     -49.5241      1.00000
    123     -49.5238      1.00000
    124     -49.5232      1.00000
    125     -49.5207      1.00000
    126     -49.5207      1.00000
    127     -49.5197      1.00000
    128     -49.5189      1.00000
    129     -49.5182      1.00000
    130     -49.5169      1.00000
    131     -49.5162      1.00000
    132     -49.5161      1.00000
    133     -49.5160      1.00000
    134     -49.5152      1.00000
    135     -49.5139      1.00000
    136     -49.5133      1.00000
    137     -49.5123      1.00000
    138     -49.5123      1.00000
    139     -49.5111      1.00000
    140     -49.5090      1.00000
    141     -49.5084      1.00000
    142     -49.5083      1.00000
    143     -49.5080      1.00000
    144     -49.5058      1.00000
    145     -49.5040      1.00000
    146     -49.5037      1.00000
    147     -49.5030      1.00000
    148     -49.5015      1.00000
    149     -49.4999      1.00000
    150     -49.4973      1.00000
    151     -49.4932      1.00000
    152     -49.4931      1.00000
    153     -49.4928      1.00000
    154     -49.4918      1.00000
    155     -49.4915      1.00000
    156     -49.4912      1.00000
    157     -49.4910      1.00000
    158     -49.4904      1.00000
    159     -49.4897      1.00000
    160     -49.4863      1.00000
    161     -49.4852      1.00000
    162     -49.4832      1.00000
    163     -49.4813      1.00000
    164     -49.4810      1.00000
    165     -49.4807      1.00000
    166     -49.4768      1.00000
    167     -49.4703      1.00000
    168     -49.4695      1.00000
    169     -49.4680      1.00000
    170     -49.4673      1.00000
    171     -49.4615      1.00000
    172     -49.4587      1.00000
    173     -49.4579      1.00000
    174     -49.4574      1.00000
    175     -49.4559      1.00000
    176     -49.4557      1.00000
    177     -49.4541      1.00000
    178     -49.4511      1.00000
    179     -49.4471      1.00000
    180     -49.4454      1.00000
    181     -49.4451      1.00000
    182     -49.4415      1.00000
    183     -49.4406      1.00000
    184     -49.4360      1.00000
    185     -49.4344      1.00000
    186     -49.4316      1.00000
    187     -49.4301      1.00000
    188     -49.4285      1.00000
    189     -49.4269      1.00000
    190     -49.4061      1.00000
    191     -49.3673      1.00000
    192     -49.3551      1.00000
    193     -49.3452      1.00000
    194     -49.2380      1.00000
    195     -38.7458      1.00000
    196     -38.7266      1.00000
    197     -38.6794      1.00000
    198     -38.6704      1.00000
    199     -38.6700      1.00000
    200     -38.6689      1.00000
    201     -38.6558      1.00000
    202     -38.6495      1.00000
    203     -38.6481      1.00000
    204     -38.5928      1.00000
    205     -38.5871      1.00000
    206     -38.5869      1.00000
    207     -38.5651      1.00000
    208     -38.5603      1.00000
    209     -38.5046      1.00000
    210     -38.5025      1.00000
    211     -38.5006      1.00000
    212     -38.4988      1.00000
    213     -38.4935      1.00000
    214     -38.4921      1.00000
    215     -38.4860      1.00000
    216     -38.4354      1.00000
    217     -38.4324      1.00000
    218     -38.4247      1.00000
    219     -37.3239      1.00000
    220     -37.3068      1.00000
    221     -37.2988      1.00000
    222     -37.2720      1.00000
    223     -37.1586      1.00000
    224     -37.1456      1.00000
    225     -37.1287      1.00000
    226     -37.1146      1.00000
    227     -37.1145      1.00000
    228     -37.1099      1.00000
    229     -37.1062      1.00000
    230     -37.1045      1.00000
    231     -37.0974      1.00000
    232     -37.0915      1.00000
    233     -37.0816      1.00000
    234     -37.0812      1.00000
    235     -37.0714      1.00000
    236     -37.0675      1.00000
    237     -37.0669      1.00000
    238     -37.0563      1.00000
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   1386       1.4928      1.00000
   1387       1.5012      1.00000
   1388       1.5141      1.00000
   1389       1.5201      1.00000
   1390       1.5272      1.00000
   1391       1.5322      1.00000
   1392       1.5430      1.00000
   1393       1.5454      1.00000
   1394       1.5566      1.00000
   1395       1.5604      1.00000
   1396       1.5659      1.00000
   1397       1.5718      1.00000
   1398       1.6020      1.00000
   1399       1.6052      1.00000
   1400       1.6141      1.00000
   1401       1.6424      1.00000
   1402       1.6616      1.00000
   1403       1.6656      1.00000
   1404       1.6685      1.00000
   1405       1.6742      1.00000
   1406       1.6853      1.00000
   1407       1.6996      1.00000
   1408       1.7069      1.00000
   1409       1.7147      1.00000
   1410       1.7228      1.00000
   1411       1.7266      1.00000
   1412       1.7326      1.00000
   1413       1.7430      1.00000
   1414       1.7506      1.00000
   1415       1.7572      1.00000
   1416       1.7675      1.00000
   1417       1.7729      1.00000
   1418       1.7792      1.00000
   1419       1.7915      1.00000
   1420       1.7943      1.00000
   1421       1.8579      1.00000
   1422       1.8586      1.00000
   1423       1.8688      1.00000
   1424       1.8756      1.00000
   1425       1.8834      1.00000
   1426       1.8988      1.00000
   1427       1.9103      1.00000
   1428       1.9169      1.00000
   1429       1.9814      1.00000
   1430       1.9872      1.00000
   1431       2.0035      1.00000
   1432       2.0064      1.00000
   1433       2.0640      1.00000
   1434       2.0682      1.00000
   1435       2.0844      1.00000
   1436       2.0854      1.00000
   1437       2.1641      1.00000
   1438       2.1665      1.00000
   1439       2.1729      1.00000
   1440       2.1897      1.00000
   1441       3.2390      0.55124
   1442       3.2605      0.24795
   1443       3.2927      0.06424
   1444       3.2968      0.04727
   1445       3.3045      0.03837
   1446       3.3106      0.02365
   1447       3.3114      0.02077
   1448       3.3347      0.00481
   1449       3.3510      0.00079
   1450       3.3610      0.00033
   1451       3.3618      0.00028
   1452       3.3675      0.00020
   1453       3.3725      0.00008
   1454       3.3897      0.00001
   1455       3.3901      0.00001
   1456       3.3980      0.00000
   1457       3.4096      0.00000
   1458       3.4129      0.00000
   1459       3.4196      0.00000
   1460       3.4329      0.00000
   1461       3.4333      0.00000
   1462       3.4386      0.00000
   1463       3.4419      0.00000
   1464       3.4490      0.00000
   1465       3.4518      0.00000
   1466       3.4535      0.00000
   1467       3.4609      0.00000
   1468       3.4643      0.00000
   1469       3.4680      0.00000
   1470       3.4747      0.00000
   1471       3.4785      0.00000
   1472       3.4809      0.00000
   1473       3.4864      0.00000
   1474       3.5125      0.00000
   1475       3.5197      0.00000
   1476       3.5303      0.00000
   1477       3.5395      0.00000
   1478       3.5442      0.00000
   1479       3.5522      0.00000
   1480       3.5596      0.00000
   1481       3.5639      0.00000
   1482       3.5652      0.00000
   1483       3.5685      0.00000
   1484       3.5715      0.00000
   1485       3.5762      0.00000
   1486       3.5770      0.00000
   1487       3.5831      0.00000
   1488       3.5863      0.00000
   1489       3.5905      0.00000
   1490       3.5954      0.00000
   1491       3.6023      0.00000
   1492       3.6107      0.00000
   1493       3.6148      0.00000
   1494       3.6164      0.00000
   1495       3.6292      0.00000
   1496       3.6572      0.00000
   1497       3.6590      0.00000
   1498       3.6594      0.00000
   1499       3.6667      0.00000
   1500       3.6803      0.00000
   1501       3.6831      0.00000
   1502       3.6873      0.00000
   1503       3.6911      0.00000
   1504       3.7045      0.00000
   1505       3.7915      0.00000
   1506       3.8475      0.00000
   1507       3.9012      0.00000
   1508       3.9156      0.00000
   1509       3.9502      0.00000
   1510       3.9660      0.00000
   1511       3.9719      0.00000
   1512       4.0074      0.00000
   1513       4.0300      0.00000
   1514       4.0337      0.00000
   1515       4.0469      0.00000
   1516       4.0572      0.00000
   1517       4.0617      0.00000
   1518       4.0675      0.00000
   1519       4.0706      0.00000
   1520       4.0839      0.00000
   1521       4.0883      0.00000
   1522       4.0910      0.00000
   1523       4.1029      0.00000
   1524       4.1087      0.00000
   1525       4.1127      0.00000
   1526       4.1144      0.00000
   1527       4.1258      0.00000
   1528       4.1297      0.00000
   1529       4.1318      0.00000
   1530       4.1437      0.00000
   1531       4.1549      0.00000
   1532       4.1565      0.00000
   1533       4.1630      0.00000
   1534       4.1684      0.00000
   1535       4.1754      0.00000
   1536       4.1843      0.00000
   1537       4.1945      0.00000
   1538       4.2042      0.00000
   1539       4.2159      0.00000
   1540       4.2221      0.00000
   1541       4.2239      0.00000
   1542       4.2265      0.00000
   1543       4.2295      0.00000
   1544       4.2325      0.00000
   1545       4.2352      0.00000
   1546       4.2360      0.00000
   1547       4.2406      0.00000
   1548       4.2436      0.00000
   1549       4.2471      0.00000
   1550       4.2477      0.00000
   1551       4.2547      0.00000
   1552       4.2585      0.00000
   1553       4.2616      0.00000
   1554       4.2667      0.00000
   1555       4.2705      0.00000
   1556       4.2768      0.00000
   1557       4.2792      0.00000
   1558       4.2817      0.00000
   1559       4.2842      0.00000
   1560       4.2885      0.00000
   1561       4.2949      0.00000
   1562       4.2978      0.00000
   1563       4.3026      0.00000
   1564       4.3072      0.00000
   1565       4.3103      0.00000
   1566       4.3150      0.00000
   1567       4.3178      0.00000
   1568       4.3227      0.00000
   1569       4.3259      0.00000
   1570       4.3310      0.00000
   1571       4.3346      0.00000
   1572       4.3415      0.00000
   1573       4.3415      0.00000
   1574       4.3479      0.00000
   1575       4.3518      0.00000
   1576       4.3573      0.00000
   1577       4.3671      0.00000
   1578       4.3717      0.00000
   1579       4.3877      0.00000
   1580       4.3985      0.00000
   1581       4.4047      0.00000
   1582       4.4289      0.00000
   1583       4.4425      0.00000
   1584       4.4540      0.00000
   1585       4.4652      0.00000
   1586       4.4671      0.00000
   1587       4.4848      0.00000
   1588       4.4858      0.00000
   1589       4.6087      0.00000
   1590       4.6261      0.00000
   1591       4.6285      0.00000
   1592       4.6677      0.00000
   1593       4.6813      0.00000
   1594       4.7445      0.00000
   1595       4.7880      0.00000
   1596       4.7997      0.00000
   1597       4.8389      0.00000
   1598       5.0514      0.00000
   1599       5.0799      0.00000
   1600       5.1291      0.00000
   1601       5.1667      0.00000
   1602       5.1905      0.00000
   1603       5.2429      0.00000
   1604       5.2736      0.00000
   1605       5.3102      0.00000
   1606       5.3999      0.00000
   1607       5.4046      0.00000
   1608       5.4409      0.00000
   1609       5.4667      0.00000
   1610       5.5096      0.00000
   1611       5.5306      0.00000
   1612       5.7478      0.00000
   1613       5.7772      0.00000
   1614       5.7887      0.00000
   1615       5.7915      0.00000
   1616       5.9064      0.00000
   1617       5.9867      0.00000
   1618       5.9918      0.00000
   1619       6.0995      0.00000
   1620       6.1739      0.00000
   1621       6.1864      0.00000
   1622       6.1995      0.00000
   1623       6.2346      0.00000
   1624       6.2925      0.00000
   1625       6.3918      0.00000
   1626       6.4043      0.00000
   1627       6.4478      0.00000
   1628       6.4563      0.00000
   1629       6.4787      0.00000
   1630       6.4964      0.00000
   1631       6.4980      0.00000
   1632       6.5185      0.00000
   1633       6.5295      0.00000
   1634       6.5441      0.00000
   1635       6.5713      0.00000
   1636       6.5932      0.00000
   1637       6.6379      0.00000
   1638       6.6757      0.00000
   1639       6.6843      0.00000
   1640       6.7093      0.00000
   1641       6.7237      0.00000
   1642       6.7660      0.00000
   1643       6.7832      0.00000
   1644       6.7889      0.00000
   1645       6.7929      0.00000
   1646       6.8195      0.00000
   1647       6.8438      0.00000
   1648       6.8514      0.00000
   1649       6.8595      0.00000
   1650       6.8748      0.00000
   1651       6.8923      0.00000
   1652       6.9147      0.00000
   1653       6.9232      0.00000
   1654       6.9473      0.00000
   1655       6.9512      0.00000
   1656       6.9664      0.00000
   1657       6.9766      0.00000
   1658       6.9888      0.00000
   1659       7.0000      0.00000
   1660       7.0023      0.00000
   1661       7.0241      0.00000
   1662       7.0298      0.00000
   1663       7.0361      0.00000
   1664       7.0413      0.00000
   1665       7.0479      0.00000
   1666       7.0647      0.00000
   1667       7.0762      0.00000
   1668       7.0868      0.00000
   1669       7.0975      0.00000
   1670       7.1165      0.00000
   1671       7.1292      0.00000
   1672       7.1372      0.00000
   1673       7.1705      0.00000
   1674       7.1865      0.00000
   1675       7.2175      0.00000
   1676       7.2273      0.00000
   1677       7.2334      0.00000
   1678       7.2424      0.00000
   1679       7.2561      0.00000
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   1681       7.2847      0.00000
   1682       7.2905      0.00000
   1683       7.2997      0.00000
   1684       7.3117      0.00000
   1685       7.3137      0.00000
   1686       7.3262      0.00000
   1687       7.3290      0.00000
   1688       7.3339      0.00000
   1689       7.3471      0.00000
   1690       7.3571      0.00000
   1691       7.3677      0.00000
   1692       7.3733      0.00000
   1693       7.3821      0.00000
   1694       7.3879      0.00000
   1695       7.4006      0.00000
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   1698       7.4389      0.00000
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   1700       7.4929      0.00000
   1701       7.5166      0.00000
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   1713       7.7652      0.00000
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   1719       7.8640      0.00000
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   1721       7.8923      0.00000
   1722       7.9272      0.00000
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   1725       7.9806      0.00000
   1726       8.0038      0.00000
   1727       8.0268      0.00000
   1728       8.0510      0.00000
   1729       8.0944      0.00000
   1730       8.1084      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8918      1.00000
      2     -54.8186      1.00000
      3     -54.0289      1.00000
      4     -54.0156      1.00000
      5     -54.0085      1.00000
      6     -54.0042      1.00000
      7     -54.0001      1.00000
      8     -53.9997      1.00000
      9     -53.9899      1.00000
     10     -53.9897      1.00000
     11     -53.9859      1.00000
     12     -53.9782      1.00000
     13     -53.9741      1.00000
     14     -53.9636      1.00000
     15     -53.9508      1.00000
     16     -53.9441      1.00000
     17     -53.9420      1.00000
     18     -53.9290      1.00000
     19     -53.9271      1.00000
     20     -53.9160      1.00000
     21     -53.9149      1.00000
     22     -53.9130      1.00000
     23     -53.9113      1.00000
     24     -53.9081      1.00000
     25     -53.9033      1.00000
     26     -53.9004      1.00000
     27     -53.8970      1.00000
     28     -53.8918      1.00000
     29     -53.8866      1.00000
     30     -53.8835      1.00000
     31     -53.8793      1.00000
     32     -53.8713      1.00000
     33     -53.8701      1.00000
     34     -53.8690      1.00000
     35     -53.8684      1.00000
     36     -53.8625      1.00000
     37     -53.8550      1.00000
     38     -53.8515      1.00000
     39     -53.8478      1.00000
     40     -53.8476      1.00000
     41     -53.8450      1.00000
     42     -53.8380      1.00000
     43     -53.8357      1.00000
     44     -53.8314      1.00000
     45     -53.8295      1.00000
     46     -53.8290      1.00000
     47     -53.8254      1.00000
     48     -53.8247      1.00000
     49     -53.8238      1.00000
     50     -53.8231      1.00000
     51     -53.8202      1.00000
     52     -53.8156      1.00000
     53     -53.8108      1.00000
     54     -53.8086      1.00000
     55     -53.8075      1.00000
     56     -53.8061      1.00000
     57     -53.8050      1.00000
     58     -53.7987      1.00000
     59     -53.7892      1.00000
     60     -53.7850      1.00000
     61     -53.7781      1.00000
     62     -53.7745      1.00000
     63     -53.7716      1.00000
     64     -53.7688      1.00000
     65     -53.7602      1.00000
     66     -53.7511      1.00000
     67     -53.7495      1.00000
     68     -53.7485      1.00000
     69     -53.7392      1.00000
     70     -53.7232      1.00000
     71     -53.7223      1.00000
     72     -53.7156      1.00000
     73     -53.7098      1.00000
     74     -53.7062      1.00000
     75     -53.7052      1.00000
     76     -53.7050      1.00000
     77     -53.7044      1.00000
     78     -53.6990      1.00000
     79     -53.6880      1.00000
     80     -53.6879      1.00000
     81     -53.6789      1.00000
     82     -53.6753      1.00000
     83     -53.6744      1.00000
     84     -53.6687      1.00000
     85     -53.6666      1.00000
     86     -53.6642      1.00000
     87     -53.6613      1.00000
     88     -53.6576      1.00000
     89     -53.6549      1.00000
     90     -53.6535      1.00000
     91     -53.6509      1.00000
     92     -53.6487      1.00000
     93     -53.6424      1.00000
     94     -53.6338      1.00000
     95     -53.6334      1.00000
     96     -53.6284      1.00000
     97     -53.6194      1.00000
     98     -53.6117      1.00000
     99     -49.6084      1.00000
    100     -49.5981      1.00000
    101     -49.5811      1.00000
    102     -49.5804      1.00000
    103     -49.5790      1.00000
    104     -49.5773      1.00000
    105     -49.5746      1.00000
    106     -49.5707      1.00000
    107     -49.5703      1.00000
    108     -49.5695      1.00000
    109     -49.5667      1.00000
    110     -49.5650      1.00000
    111     -49.5638      1.00000
    112     -49.5608      1.00000
    113     -49.5587      1.00000
    114     -49.5545      1.00000
    115     -49.5489      1.00000
    116     -49.5437      1.00000
    117     -49.5402      1.00000
    118     -49.5397      1.00000
    119     -49.5300      1.00000
    120     -49.5280      1.00000
    121     -49.5253      1.00000
    122     -49.5241      1.00000
    123     -49.5238      1.00000
    124     -49.5232      1.00000
    125     -49.5207      1.00000
    126     -49.5207      1.00000
    127     -49.5197      1.00000
    128     -49.5189      1.00000
    129     -49.5182      1.00000
    130     -49.5169      1.00000
    131     -49.5162      1.00000
    132     -49.5161      1.00000
    133     -49.5160      1.00000
    134     -49.5152      1.00000
    135     -49.5139      1.00000
    136     -49.5133      1.00000
    137     -49.5123      1.00000
    138     -49.5123      1.00000
    139     -49.5111      1.00000
    140     -49.5090      1.00000
    141     -49.5084      1.00000
    142     -49.5083      1.00000
    143     -49.5080      1.00000
    144     -49.5058      1.00000
    145     -49.5040      1.00000
    146     -49.5037      1.00000
    147     -49.5030      1.00000
    148     -49.5015      1.00000
    149     -49.4999      1.00000
    150     -49.4973      1.00000
    151     -49.4932      1.00000
    152     -49.4931      1.00000
    153     -49.4928      1.00000
    154     -49.4918      1.00000
    155     -49.4915      1.00000
    156     -49.4912      1.00000
    157     -49.4910      1.00000
    158     -49.4904      1.00000
    159     -49.4897      1.00000
    160     -49.4863      1.00000
    161     -49.4852      1.00000
    162     -49.4832      1.00000
    163     -49.4813      1.00000
    164     -49.4810      1.00000
    165     -49.4807      1.00000
    166     -49.4768      1.00000
    167     -49.4703      1.00000
    168     -49.4695      1.00000
    169     -49.4680      1.00000
    170     -49.4673      1.00000
    171     -49.4615      1.00000
    172     -49.4587      1.00000
    173     -49.4579      1.00000
    174     -49.4574      1.00000
    175     -49.4559      1.00000
    176     -49.4557      1.00000
    177     -49.4541      1.00000
    178     -49.4511      1.00000
    179     -49.4471      1.00000
    180     -49.4454      1.00000
    181     -49.4451      1.00000
    182     -49.4415      1.00000
    183     -49.4406      1.00000
    184     -49.4360      1.00000
    185     -49.4344      1.00000
    186     -49.4316      1.00000
    187     -49.4301      1.00000
    188     -49.4285      1.00000
    189     -49.4269      1.00000
    190     -49.4061      1.00000
    191     -49.3673      1.00000
    192     -49.3551      1.00000
    193     -49.3452      1.00000
    194     -49.2380      1.00000
    195     -38.7458      1.00000
    196     -38.7266      1.00000
    197     -38.6794      1.00000
    198     -38.6704      1.00000
    199     -38.6700      1.00000
    200     -38.6689      1.00000
    201     -38.6558      1.00000
    202     -38.6495      1.00000
    203     -38.6481      1.00000
    204     -38.5928      1.00000
    205     -38.5871      1.00000
    206     -38.5869      1.00000
    207     -38.5651      1.00000
    208     -38.5603      1.00000
    209     -38.5046      1.00000
    210     -38.5025      1.00000
    211     -38.5006      1.00000
    212     -38.4988      1.00000
    213     -38.4935      1.00000
    214     -38.4921      1.00000
    215     -38.4860      1.00000
    216     -38.4354      1.00000
    217     -38.4324      1.00000
    218     -38.4247      1.00000
    219     -37.3239      1.00000
    220     -37.3068      1.00000
    221     -37.2988      1.00000
    222     -37.2720      1.00000
    223     -37.1586      1.00000
    224     -37.1456      1.00000
    225     -37.1287      1.00000
    226     -37.1146      1.00000
    227     -37.1145      1.00000
    228     -37.1099      1.00000
    229     -37.1062      1.00000
    230     -37.1045      1.00000
    231     -37.0974      1.00000
    232     -37.0915      1.00000
    233     -37.0816      1.00000
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   1381       1.4431      1.00000
   1382       1.4502      1.00000
   1383       1.4602      1.00000
   1384       1.4649      1.00000
   1385       1.4892      1.00000
   1386       1.4940      1.00000
   1387       1.4984      1.00000
   1388       1.5140      1.00000
   1389       1.5203      1.00000
   1390       1.5302      1.00000
   1391       1.5329      1.00000
   1392       1.5432      1.00000
   1393       1.5436      1.00000
   1394       1.5558      1.00000
   1395       1.5620      1.00000
   1396       1.5669      1.00000
   1397       1.5714      1.00000
   1398       1.5979      1.00000
   1399       1.6052      1.00000
   1400       1.6131      1.00000
   1401       1.6418      1.00000
   1402       1.6607      1.00000
   1403       1.6684      1.00000
   1404       1.6719      1.00000
   1405       1.6758      1.00000
   1406       1.6831      1.00000
   1407       1.7001      1.00000
   1408       1.7062      1.00000
   1409       1.7126      1.00000
   1410       1.7226      1.00000
   1411       1.7253      1.00000
   1412       1.7342      1.00000
   1413       1.7463      1.00000
   1414       1.7524      1.00000
   1415       1.7556      1.00000
   1416       1.7629      1.00000
   1417       1.7735      1.00000
   1418       1.7813      1.00000
   1419       1.7907      1.00000
   1420       1.7943      1.00000
   1421       1.8552      1.00000
   1422       1.8610      1.00000
   1423       1.8688      1.00000
   1424       1.8757      1.00000
   1425       1.8834      1.00000
   1426       1.8989      1.00000
   1427       1.9102      1.00000
   1428       1.9172      1.00000
   1429       1.9795      1.00000
   1430       1.9879      1.00000
   1431       2.0025      1.00000
   1432       2.0094      1.00000
   1433       2.0636      1.00000
   1434       2.0677      1.00000
   1435       2.0844      1.00000
   1436       2.0855      1.00000
   1437       2.1638      1.00000
   1438       2.1668      1.00000
   1439       2.1729      1.00000
   1440       2.1897      1.00000
   1441       3.2389      0.55156
   1442       3.2605      0.24785
   1443       3.2926      0.06445
   1444       3.2969      0.04696
   1445       3.3045      0.03832
   1446       3.3105      0.02384
   1447       3.3113      0.02091
   1448       3.3347      0.00483
   1449       3.3509      0.00079
   1450       3.3610      0.00033
   1451       3.3617      0.00028
   1452       3.3677      0.00019
   1453       3.3723      0.00008
   1454       3.3900      0.00001
   1455       3.3911      0.00001
   1456       3.3970      0.00000
   1457       3.4095      0.00000
   1458       3.4131      0.00000
   1459       3.4196      0.00000
   1460       3.4332      0.00000
   1461       3.4335      0.00000
   1462       3.4390      0.00000
   1463       3.4411      0.00000
   1464       3.4486      0.00000
   1465       3.4511      0.00000
   1466       3.4559      0.00000
   1467       3.4592      0.00000
   1468       3.4649      0.00000
   1469       3.4671      0.00000
   1470       3.4745      0.00000
   1471       3.4791      0.00000
   1472       3.4813      0.00000
   1473       3.4863      0.00000
   1474       3.5124      0.00000
   1475       3.5200      0.00000
   1476       3.5295      0.00000
   1477       3.5397      0.00000
   1478       3.5442      0.00000
   1479       3.5521      0.00000
   1480       3.5600      0.00000
   1481       3.5626      0.00000
   1482       3.5655      0.00000
   1483       3.5687      0.00000
   1484       3.5722      0.00000
   1485       3.5756      0.00000
   1486       3.5775      0.00000
   1487       3.5824      0.00000
   1488       3.5870      0.00000
   1489       3.5906      0.00000
   1490       3.5956      0.00000
   1491       3.6022      0.00000
   1492       3.6110      0.00000
   1493       3.6140      0.00000
   1494       3.6168      0.00000
   1495       3.6297      0.00000
   1496       3.6565      0.00000
   1497       3.6590      0.00000
   1498       3.6598      0.00000
   1499       3.6668      0.00000
   1500       3.6802      0.00000
   1501       3.6830      0.00000
   1502       3.6871      0.00000
   1503       3.6910      0.00000
   1504       3.7046      0.00000
   1505       3.7916      0.00000
   1506       3.8476      0.00000
   1507       3.9017      0.00000
   1508       3.9152      0.00000
   1509       3.9502      0.00000
   1510       3.9663      0.00000
   1511       3.9720      0.00000
   1512       4.0075      0.00000
   1513       4.0289      0.00000
   1514       4.0338      0.00000
   1515       4.0492      0.00000
   1516       4.0571      0.00000
   1517       4.0617      0.00000
   1518       4.0682      0.00000
   1519       4.0690      0.00000
   1520       4.0844      0.00000
   1521       4.0880      0.00000
   1522       4.0933      0.00000
   1523       4.1005      0.00000
   1524       4.1038      0.00000
   1525       4.1147      0.00000
   1526       4.1197      0.00000
   1527       4.1232      0.00000
   1528       4.1297      0.00000
   1529       4.1317      0.00000
   1530       4.1474      0.00000
   1531       4.1533      0.00000
   1532       4.1560      0.00000
   1533       4.1620      0.00000
   1534       4.1662      0.00000
   1535       4.1786      0.00000
   1536       4.1866      0.00000
   1537       4.1913      0.00000
   1538       4.2019      0.00000
   1539       4.2151      0.00000
   1540       4.2229      0.00000
   1541       4.2260      0.00000
   1542       4.2276      0.00000
   1543       4.2301      0.00000
   1544       4.2330      0.00000
   1545       4.2369      0.00000
   1546       4.2386      0.00000
   1547       4.2423      0.00000
   1548       4.2442      0.00000
   1549       4.2469      0.00000
   1550       4.2485      0.00000
   1551       4.2539      0.00000
   1552       4.2575      0.00000
   1553       4.2656      0.00000
   1554       4.2671      0.00000
   1555       4.2695      0.00000
   1556       4.2738      0.00000
   1557       4.2809      0.00000
   1558       4.2812      0.00000
   1559       4.2834      0.00000
   1560       4.2887      0.00000
   1561       4.2918      0.00000
   1562       4.2959      0.00000
   1563       4.3031      0.00000
   1564       4.3055      0.00000
   1565       4.3099      0.00000
   1566       4.3133      0.00000
   1567       4.3166      0.00000
   1568       4.3228      0.00000
   1569       4.3266      0.00000
   1570       4.3322      0.00000
   1571       4.3370      0.00000
   1572       4.3412      0.00000
   1573       4.3482      0.00000
   1574       4.3506      0.00000
   1575       4.3550      0.00000
   1576       4.3653      0.00000
   1577       4.3737      0.00000
   1578       4.3766      0.00000
   1579       4.3878      0.00000
   1580       4.3924      0.00000
   1581       4.4062      0.00000
   1582       4.4351      0.00000
   1583       4.4449      0.00000
   1584       4.4589      0.00000
   1585       4.4750      0.00000
   1586       4.4767      0.00000
   1587       4.4866      0.00000
   1588       4.5085      0.00000
   1589       4.6127      0.00000
   1590       4.6251      0.00000
   1591       4.6329      0.00000
   1592       4.6503      0.00000
   1593       4.7095      0.00000
   1594       4.7547      0.00000
   1595       4.7824      0.00000
   1596       4.7973      0.00000
   1597       4.8380      0.00000
   1598       5.0982      0.00000
   1599       5.1157      0.00000
   1600       5.1389      0.00000
   1601       5.1817      0.00000
   1602       5.2085      0.00000
   1603       5.2381      0.00000
   1604       5.2468      0.00000
   1605       5.2682      0.00000
   1606       5.3380      0.00000
   1607       5.4510      0.00000
   1608       5.4640      0.00000
   1609       5.4720      0.00000
   1610       5.5134      0.00000
   1611       5.5164      0.00000
   1612       5.7591      0.00000
   1613       5.7630      0.00000
   1614       5.7772      0.00000
   1615       5.7913      0.00000
   1616       5.9179      0.00000
   1617       5.9826      0.00000
   1618       6.0209      0.00000
   1619       6.1101      0.00000
   1620       6.1694      0.00000
   1621       6.1724      0.00000
   1622       6.1941      0.00000
   1623       6.2414      0.00000
   1624       6.3066      0.00000
   1625       6.3617      0.00000
   1626       6.4136      0.00000
   1627       6.4419      0.00000
   1628       6.4751      0.00000
   1629       6.4813      0.00000
   1630       6.4836      0.00000
   1631       6.4963      0.00000
   1632       6.5084      0.00000
   1633       6.5348      0.00000
   1634       6.5565      0.00000
   1635       6.5776      0.00000
   1636       6.5972      0.00000
   1637       6.6393      0.00000
   1638       6.6602      0.00000
   1639       6.6860      0.00000
   1640       6.7209      0.00000
   1641       6.7396      0.00000
   1642       6.7617      0.00000
   1643       6.7825      0.00000
   1644       6.7948      0.00000
   1645       6.8028      0.00000
   1646       6.8160      0.00000
   1647       6.8259      0.00000
   1648       6.8515      0.00000
   1649       6.8626      0.00000
   1650       6.8726      0.00000
   1651       6.8959      0.00000
   1652       6.9217      0.00000
   1653       6.9303      0.00000
   1654       6.9426      0.00000
   1655       6.9555      0.00000
   1656       6.9738      0.00000
   1657       6.9818      0.00000
   1658       6.9996      0.00000
   1659       7.0122      0.00000
   1660       7.0170      0.00000
   1661       7.0262      0.00000
   1662       7.0304      0.00000
   1663       7.0416      0.00000
   1664       7.0503      0.00000
   1665       7.0587      0.00000
   1666       7.0683      0.00000
   1667       7.0757      0.00000
   1668       7.0944      0.00000
   1669       7.0955      0.00000
   1670       7.1236      0.00000
   1671       7.1274      0.00000
   1672       7.1348      0.00000
   1673       7.1792      0.00000
   1674       7.1977      0.00000
   1675       7.2097      0.00000
   1676       7.2249      0.00000
   1677       7.2343      0.00000
   1678       7.2433      0.00000
   1679       7.2613      0.00000
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   1681       7.2893      0.00000
   1682       7.2896      0.00000
   1683       7.2987      0.00000
   1684       7.3074      0.00000
   1685       7.3099      0.00000
   1686       7.3235      0.00000
   1687       7.3414      0.00000
   1688       7.3472      0.00000
   1689       7.3494      0.00000
   1690       7.3611      0.00000
   1691       7.3655      0.00000
   1692       7.3737      0.00000
   1693       7.3816      0.00000
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   1695       7.4043      0.00000
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   1699       7.4660      0.00000
   1700       7.4918      0.00000
   1701       7.5146      0.00000
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   1709       7.7036      0.00000
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   1713       7.7689      0.00000
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   1726       8.0003      0.00000
   1727       8.0301      0.00000
   1728       8.0562      0.00000
   1729       8.0894      0.00000
   1730       8.1837      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.8918      1.00000
      2     -54.8186      1.00000
      3     -54.0289      1.00000
      4     -54.0156      1.00000
      5     -54.0085      1.00000
      6     -54.0042      1.00000
      7     -54.0001      1.00000
      8     -53.9997      1.00000
      9     -53.9899      1.00000
     10     -53.9897      1.00000
     11     -53.9859      1.00000
     12     -53.9782      1.00000
     13     -53.9741      1.00000
     14     -53.9636      1.00000
     15     -53.9508      1.00000
     16     -53.9441      1.00000
     17     -53.9420      1.00000
     18     -53.9290      1.00000
     19     -53.9271      1.00000
     20     -53.9160      1.00000
     21     -53.9149      1.00000
     22     -53.9130      1.00000
     23     -53.9113      1.00000
     24     -53.9081      1.00000
     25     -53.9033      1.00000
     26     -53.9004      1.00000
     27     -53.8970      1.00000
     28     -53.8918      1.00000
     29     -53.8866      1.00000
     30     -53.8835      1.00000
     31     -53.8793      1.00000
     32     -53.8713      1.00000
     33     -53.8701      1.00000
     34     -53.8690      1.00000
     35     -53.8684      1.00000
     36     -53.8625      1.00000
     37     -53.8550      1.00000
     38     -53.8515      1.00000
     39     -53.8478      1.00000
     40     -53.8476      1.00000
     41     -53.8450      1.00000
     42     -53.8380      1.00000
     43     -53.8357      1.00000
     44     -53.8314      1.00000
     45     -53.8295      1.00000
     46     -53.8290      1.00000
     47     -53.8254      1.00000
     48     -53.8247      1.00000
     49     -53.8238      1.00000
     50     -53.8231      1.00000
     51     -53.8202      1.00000
     52     -53.8156      1.00000
     53     -53.8108      1.00000
     54     -53.8086      1.00000
     55     -53.8075      1.00000
     56     -53.8061      1.00000
     57     -53.8050      1.00000
     58     -53.7987      1.00000
     59     -53.7892      1.00000
     60     -53.7850      1.00000
     61     -53.7781      1.00000
     62     -53.7745      1.00000
     63     -53.7716      1.00000
     64     -53.7688      1.00000
     65     -53.7602      1.00000
     66     -53.7511      1.00000
     67     -53.7495      1.00000
     68     -53.7485      1.00000
     69     -53.7392      1.00000
     70     -53.7232      1.00000
     71     -53.7223      1.00000
     72     -53.7156      1.00000
     73     -53.7098      1.00000
     74     -53.7062      1.00000
     75     -53.7052      1.00000
     76     -53.7050      1.00000
     77     -53.7044      1.00000
     78     -53.6990      1.00000
     79     -53.6880      1.00000
     80     -53.6879      1.00000
     81     -53.6789      1.00000
     82     -53.6753      1.00000
     83     -53.6744      1.00000
     84     -53.6687      1.00000
     85     -53.6666      1.00000
     86     -53.6642      1.00000
     87     -53.6613      1.00000
     88     -53.6576      1.00000
     89     -53.6549      1.00000
     90     -53.6536      1.00000
     91     -53.6509      1.00000
     92     -53.6487      1.00000
     93     -53.6424      1.00000
     94     -53.6338      1.00000
     95     -53.6334      1.00000
     96     -53.6284      1.00000
     97     -53.6194      1.00000
     98     -53.6117      1.00000
     99     -49.6084      1.00000
    100     -49.5981      1.00000
    101     -49.5811      1.00000
    102     -49.5804      1.00000
    103     -49.5790      1.00000
    104     -49.5773      1.00000
    105     -49.5746      1.00000
    106     -49.5707      1.00000
    107     -49.5703      1.00000
    108     -49.5695      1.00000
    109     -49.5667      1.00000
    110     -49.5650      1.00000
    111     -49.5638      1.00000
    112     -49.5608      1.00000
    113     -49.5587      1.00000
    114     -49.5545      1.00000
    115     -49.5489      1.00000
    116     -49.5437      1.00000
    117     -49.5402      1.00000
    118     -49.5397      1.00000
    119     -49.5300      1.00000
    120     -49.5280      1.00000
    121     -49.5253      1.00000
    122     -49.5241      1.00000
    123     -49.5238      1.00000
    124     -49.5232      1.00000
    125     -49.5207      1.00000
    126     -49.5207      1.00000
    127     -49.5197      1.00000
    128     -49.5189      1.00000
    129     -49.5182      1.00000
    130     -49.5169      1.00000
    131     -49.5162      1.00000
    132     -49.5161      1.00000
    133     -49.5160      1.00000
    134     -49.5152      1.00000
    135     -49.5139      1.00000
    136     -49.5133      1.00000
    137     -49.5123      1.00000
    138     -49.5123      1.00000
    139     -49.5111      1.00000
    140     -49.5090      1.00000
    141     -49.5084      1.00000
    142     -49.5083      1.00000
    143     -49.5080      1.00000
    144     -49.5058      1.00000
    145     -49.5040      1.00000
    146     -49.5037      1.00000
    147     -49.5030      1.00000
    148     -49.5015      1.00000
    149     -49.4999      1.00000
    150     -49.4973      1.00000
    151     -49.4932      1.00000
    152     -49.4931      1.00000
    153     -49.4928      1.00000
    154     -49.4918      1.00000
    155     -49.4915      1.00000
    156     -49.4912      1.00000
    157     -49.4910      1.00000
    158     -49.4904      1.00000
    159     -49.4897      1.00000
    160     -49.4863      1.00000
    161     -49.4852      1.00000
    162     -49.4832      1.00000
    163     -49.4813      1.00000
    164     -49.4810      1.00000
    165     -49.4807      1.00000
    166     -49.4768      1.00000
    167     -49.4703      1.00000
    168     -49.4695      1.00000
    169     -49.4680      1.00000
    170     -49.4673      1.00000
    171     -49.4615      1.00000
    172     -49.4587      1.00000
    173     -49.4579      1.00000
    174     -49.4574      1.00000
    175     -49.4559      1.00000
    176     -49.4557      1.00000
    177     -49.4541      1.00000
    178     -49.4511      1.00000
    179     -49.4471      1.00000
    180     -49.4454      1.00000
    181     -49.4451      1.00000
    182     -49.4415      1.00000
    183     -49.4406      1.00000
    184     -49.4360      1.00000
    185     -49.4344      1.00000
    186     -49.4316      1.00000
    187     -49.4301      1.00000
    188     -49.4285      1.00000
    189     -49.4269      1.00000
    190     -49.4061      1.00000
    191     -49.3673      1.00000
    192     -49.3551      1.00000
    193     -49.3452      1.00000
    194     -49.2380      1.00000
    195     -38.7458      1.00000
    196     -38.7266      1.00000
    197     -38.6794      1.00000
    198     -38.6704      1.00000
    199     -38.6700      1.00000
    200     -38.6689      1.00000
    201     -38.6558      1.00000
    202     -38.6495      1.00000
    203     -38.6481      1.00000
    204     -38.5928      1.00000
    205     -38.5871      1.00000
    206     -38.5869      1.00000
    207     -38.5651      1.00000
    208     -38.5603      1.00000
    209     -38.5046      1.00000
    210     -38.5025      1.00000
    211     -38.5006      1.00000
    212     -38.4988      1.00000
    213     -38.4935      1.00000
    214     -38.4921      1.00000
    215     -38.4860      1.00000
    216     -38.4354      1.00000
    217     -38.4324      1.00000
    218     -38.4247      1.00000
    219     -37.3239      1.00000
    220     -37.3068      1.00000
    221     -37.2988      1.00000
    222     -37.2720      1.00000
    223     -37.1586      1.00000
    224     -37.1456      1.00000
    225     -37.1287      1.00000
    226     -37.1146      1.00000
    227     -37.1145      1.00000
    228     -37.1099      1.00000
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   1376       1.3845      1.00000
   1377       1.3887      1.00000
   1378       1.4051      1.00000
   1379       1.4305      1.00000
   1380       1.4363      1.00000
   1381       1.4383      1.00000
   1382       1.4487      1.00000
   1383       1.4610      1.00000
   1384       1.4665      1.00000
   1385       1.4864      1.00000
   1386       1.4918      1.00000
   1387       1.5048      1.00000
   1388       1.5108      1.00000
   1389       1.5232      1.00000
   1390       1.5264      1.00000
   1391       1.5324      1.00000
   1392       1.5419      1.00000
   1393       1.5485      1.00000
   1394       1.5567      1.00000
   1395       1.5638      1.00000
   1396       1.5646      1.00000
   1397       1.5712      1.00000
   1398       1.5980      1.00000
   1399       1.6059      1.00000
   1400       1.6141      1.00000
   1401       1.6427      1.00000
   1402       1.6611      1.00000
   1403       1.6662      1.00000
   1404       1.6685      1.00000
   1405       1.6749      1.00000
   1406       1.6835      1.00000
   1407       1.7003      1.00000
   1408       1.7064      1.00000
   1409       1.7138      1.00000
   1410       1.7228      1.00000
   1411       1.7265      1.00000
   1412       1.7342      1.00000
   1413       1.7464      1.00000
   1414       1.7492      1.00000
   1415       1.7574      1.00000
   1416       1.7643      1.00000
   1417       1.7734      1.00000
   1418       1.7813      1.00000
   1419       1.7903      1.00000
   1420       1.7942      1.00000
   1421       1.8584      1.00000
   1422       1.8605      1.00000
   1423       1.8664      1.00000
   1424       1.8764      1.00000
   1425       1.8820      1.00000
   1426       1.8989      1.00000
   1427       1.9104      1.00000
   1428       1.9171      1.00000
   1429       1.9826      1.00000
   1430       1.9893      1.00000
   1431       2.0027      1.00000
   1432       2.0051      1.00000
   1433       2.0638      1.00000
   1434       2.0679      1.00000
   1435       2.0843      1.00000
   1436       2.0852      1.00000
   1437       2.1641      1.00000
   1438       2.1667      1.00000
   1439       2.1728      1.00000
   1440       2.1896      1.00000
   1441       3.2389      0.55168
   1442       3.2605      0.24782
   1443       3.2932      0.06123
   1444       3.2967      0.04742
   1445       3.3041      0.04056
   1446       3.3105      0.02377
   1447       3.3114      0.02089
   1448       3.3345      0.00484
   1449       3.3514      0.00077
   1450       3.3600      0.00037
   1451       3.3629      0.00024
   1452       3.3676      0.00020
   1453       3.3723      0.00008
   1454       3.3905      0.00001
   1455       3.3907      0.00001
   1456       3.3969      0.00000
   1457       3.4096      0.00000
   1458       3.4124      0.00000
   1459       3.4200      0.00000
   1460       3.4328      0.00000
   1461       3.4352      0.00000
   1462       3.4383      0.00000
   1463       3.4420      0.00000
   1464       3.4471      0.00000
   1465       3.4512      0.00000
   1466       3.4559      0.00000
   1467       3.4593      0.00000
   1468       3.4651      0.00000
   1469       3.4654      0.00000
   1470       3.4745      0.00000
   1471       3.4786      0.00000
   1472       3.4802      0.00000
   1473       3.4915      0.00000
   1474       3.5123      0.00000
   1475       3.5168      0.00000
   1476       3.5296      0.00000
   1477       3.5403      0.00000
   1478       3.5449      0.00000
   1479       3.5519      0.00000
   1480       3.5599      0.00000
   1481       3.5623      0.00000
   1482       3.5648      0.00000
   1483       3.5701      0.00000
   1484       3.5709      0.00000
   1485       3.5762      0.00000
   1486       3.5782      0.00000
   1487       3.5834      0.00000
   1488       3.5858      0.00000
   1489       3.5907      0.00000
   1490       3.5954      0.00000
   1491       3.6022      0.00000
   1492       3.6107      0.00000
   1493       3.6147      0.00000
   1494       3.6168      0.00000
   1495       3.6292      0.00000
   1496       3.6566      0.00000
   1497       3.6589      0.00000
   1498       3.6595      0.00000
   1499       3.6669      0.00000
   1500       3.6799      0.00000
   1501       3.6836      0.00000
   1502       3.6868      0.00000
   1503       3.6910      0.00000
   1504       3.7047      0.00000
   1505       3.7916      0.00000
   1506       3.8476      0.00000
   1507       3.9018      0.00000
   1508       3.9151      0.00000
   1509       3.9501      0.00000
   1510       3.9663      0.00000
   1511       3.9721      0.00000
   1512       4.0076      0.00000
   1513       4.0281      0.00000
   1514       4.0335      0.00000
   1515       4.0503      0.00000
   1516       4.0570      0.00000
   1517       4.0635      0.00000
   1518       4.0673      0.00000
   1519       4.0685      0.00000
   1520       4.0831      0.00000
   1521       4.0881      0.00000
   1522       4.0926      0.00000
   1523       4.0998      0.00000
   1524       4.1049      0.00000
   1525       4.1130      0.00000
   1526       4.1206      0.00000
   1527       4.1223      0.00000
   1528       4.1286      0.00000
   1529       4.1315      0.00000
   1530       4.1474      0.00000
   1531       4.1520      0.00000
   1532       4.1574      0.00000
   1533       4.1603      0.00000
   1534       4.1671      0.00000
   1535       4.1789      0.00000
   1536       4.1866      0.00000
   1537       4.1907      0.00000
   1538       4.2031      0.00000
   1539       4.2145      0.00000
   1540       4.2213      0.00000
   1541       4.2245      0.00000
   1542       4.2271      0.00000
   1543       4.2298      0.00000
   1544       4.2324      0.00000
   1545       4.2368      0.00000
   1546       4.2388      0.00000
   1547       4.2400      0.00000
   1548       4.2447      0.00000
   1549       4.2453      0.00000
   1550       4.2494      0.00000
   1551       4.2530      0.00000
   1552       4.2593      0.00000
   1553       4.2613      0.00000
   1554       4.2663      0.00000
   1555       4.2702      0.00000
   1556       4.2720      0.00000
   1557       4.2777      0.00000
   1558       4.2806      0.00000
   1559       4.2833      0.00000
   1560       4.2882      0.00000
   1561       4.2912      0.00000
   1562       4.2956      0.00000
   1563       4.2984      0.00000
   1564       4.3023      0.00000
   1565       4.3065      0.00000
   1566       4.3104      0.00000
   1567       4.3129      0.00000
   1568       4.3189      0.00000
   1569       4.3220      0.00000
   1570       4.3284      0.00000
   1571       4.3318      0.00000
   1572       4.3337      0.00000
   1573       4.3392      0.00000
   1574       4.3452      0.00000
   1575       4.3494      0.00000
   1576       4.3585      0.00000
   1577       4.3617      0.00000
   1578       4.3640      0.00000
   1579       4.3843      0.00000
   1580       4.3872      0.00000
   1581       4.3995      0.00000
   1582       4.4250      0.00000
   1583       4.4371      0.00000
   1584       4.4503      0.00000
   1585       4.4568      0.00000
   1586       4.4676      0.00000
   1587       4.4754      0.00000
   1588       4.4842      0.00000
   1589       4.5824      0.00000
   1590       4.6199      0.00000
   1591       4.6299      0.00000
   1592       4.6372      0.00000
   1593       4.6915      0.00000
   1594       4.7522      0.00000
   1595       4.7867      0.00000
   1596       4.8160      0.00000
   1597       4.8895      0.00000
   1598       5.0386      0.00000
   1599       5.1137      0.00000
   1600       5.1313      0.00000
   1601       5.1879      0.00000
   1602       5.2241      0.00000
   1603       5.2247      0.00000
   1604       5.2672      0.00000
   1605       5.3363      0.00000
   1606       5.3598      0.00000
   1607       5.4256      0.00000
   1608       5.4284      0.00000
   1609       5.4935      0.00000
   1610       5.4936      0.00000
   1611       5.5220      0.00000
   1612       5.7406      0.00000
   1613       5.7602      0.00000
   1614       5.7845      0.00000
   1615       5.7898      0.00000
   1616       5.9071      0.00000
   1617       5.9857      0.00000
   1618       6.0192      0.00000
   1619       6.1128      0.00000
   1620       6.1774      0.00000
   1621       6.1784      0.00000
   1622       6.2010      0.00000
   1623       6.2436      0.00000
   1624       6.3055      0.00000
   1625       6.3901      0.00000
   1626       6.4123      0.00000
   1627       6.4243      0.00000
   1628       6.4648      0.00000
   1629       6.4835      0.00000
   1630       6.4916      0.00000
   1631       6.5039      0.00000
   1632       6.5227      0.00000
   1633       6.5291      0.00000
   1634       6.5471      0.00000
   1635       6.5764      0.00000
   1636       6.5950      0.00000
   1637       6.6291      0.00000
   1638       6.6529      0.00000
   1639       6.6881      0.00000
   1640       6.7008      0.00000
   1641       6.7322      0.00000
   1642       6.7620      0.00000
   1643       6.7777      0.00000
   1644       6.7964      0.00000
   1645       6.8002      0.00000
   1646       6.8244      0.00000
   1647       6.8414      0.00000
   1648       6.8474      0.00000
   1649       6.8646      0.00000
   1650       6.8863      0.00000
   1651       6.9083      0.00000
   1652       6.9246      0.00000
   1653       6.9410      0.00000
   1654       6.9453      0.00000
   1655       6.9550      0.00000
   1656       6.9664      0.00000
   1657       6.9924      0.00000
   1658       6.9927      0.00000
   1659       7.0033      0.00000
   1660       7.0105      0.00000
   1661       7.0140      0.00000
   1662       7.0294      0.00000
   1663       7.0389      0.00000
   1664       7.0442      0.00000
   1665       7.0586      0.00000
   1666       7.0670      0.00000
   1667       7.0745      0.00000
   1668       7.0872      0.00000
   1669       7.1023      0.00000
   1670       7.1098      0.00000
   1671       7.1256      0.00000
   1672       7.1338      0.00000
   1673       7.1749      0.00000
   1674       7.1841      0.00000
   1675       7.1994      0.00000
   1676       7.2283      0.00000
   1677       7.2329      0.00000
   1678       7.2417      0.00000
   1679       7.2485      0.00000
   1680       7.2668      0.00000
   1681       7.2748      0.00000
   1682       7.2781      0.00000
   1683       7.2889      0.00000
   1684       7.3006      0.00000
   1685       7.3051      0.00000
   1686       7.3209      0.00000
   1687       7.3250      0.00000
   1688       7.3313      0.00000
   1689       7.3373      0.00000
   1690       7.3580      0.00000
   1691       7.3651      0.00000
   1692       7.3815      0.00000
   1693       7.3823      0.00000
   1694       7.3984      0.00000
   1695       7.4131      0.00000
   1696       7.4265      0.00000
   1697       7.4426      0.00000
   1698       7.4513      0.00000
   1699       7.4760      0.00000
   1700       7.4847      0.00000
   1701       7.5201      0.00000
   1702       7.5533      0.00000
   1703       7.5835      0.00000
   1704       7.6024      0.00000
   1705       7.6230      0.00000
   1706       7.6557      0.00000
   1707       7.6777      0.00000
   1708       7.6941      0.00000
   1709       7.7126      0.00000
   1710       7.7252      0.00000
   1711       7.7391      0.00000
   1712       7.7495      0.00000
   1713       7.7762      0.00000
   1714       7.7934      0.00000
   1715       7.8146      0.00000
   1716       7.8219      0.00000
   1717       7.8338      0.00000
   1718       7.8443      0.00000
   1719       7.8580      0.00000
   1720       7.8766      0.00000
   1721       7.8928      0.00000
   1722       7.9191      0.00000
   1723       7.9265      0.00000
   1724       7.9584      0.00000
   1725       7.9771      0.00000
   1726       7.9964      0.00000
   1727       8.0297      0.00000
   1728       8.0613      0.00000
   1729       8.0833      0.00000
   1730       8.0988      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
-49.794   0.014   0.009   6.340  -0.006  -0.003  -0.003   0.007
  0.014 -49.802   0.012  -0.006   6.343  -0.005  -0.001   0.004
  0.009   0.012 -49.793  -0.003  -0.005   6.339  -0.009   0.024
  6.340  -0.006  -0.003   4.599   0.001   0.001   0.000   0.000
 -0.006   6.343  -0.005   0.001   4.598   0.001  -0.000   0.000
 -0.003  -0.005   6.339   0.001   0.001   4.599   0.000  -0.000
 -0.003  -0.001  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.024   0.000   0.000  -0.000 -10.953  45.566
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   0.001   0.000  -0.002   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-49.795   0.014   0.009   6.340  -0.005  -0.004  -0.003   0.007
  0.014 -49.804   0.013  -0.005   6.344  -0.005  -0.002   0.004
  0.009   0.013 -49.796  -0.004  -0.005   6.340  -0.009   0.023
  6.340  -0.005  -0.004   4.598   0.001   0.001   0.000   0.000
 -0.005   6.344  -0.005   0.001   4.597   0.001  -0.000   0.000
 -0.004  -0.005   6.340   0.001   0.001   4.598   0.000  -0.000
 -0.003  -0.002  -0.009   0.000  -0.000   0.000   2.988 -10.953
  0.007   0.004   0.023   0.000   0.000  -0.000 -10.953  45.566
  0.003  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.003
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.002   0.004
 -0.001   0.001  -0.002   0.001  -0.001   0.001   0.001  -0.001
 -0.000   0.003   0.000   0.000  -0.001   0.000  -0.002   0.004
 -0.001   0.000   0.004   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  -0.001   0.001   0.002   0.001   0.004
 -0.000   2.001  -0.000  -0.001  -0.005  -0.001  -0.001   0.000   0.001   0.001  -0.004  -0.001   0.000
 -0.000  -0.000   2.000  -0.001  -0.001  -0.006  -0.001   0.001   0.001   0.001   0.003   0.001  -0.006
 -0.006  -0.001  -0.001   0.062   0.006   0.003   0.002   0.000  -0.010  -0.009  -0.011  -0.005  -0.021
 -0.001  -0.005  -0.001   0.006   0.057   0.005  -0.000   0.000  -0.005  -0.011   0.021  -0.009  -0.000
 -0.001  -0.001  -0.006   0.003   0.005   0.064   0.013   0.000  -0.012  -0.005  -0.012  -0.010   0.023
 -0.001  -0.001  -0.001   0.002  -0.000   0.013   0.800   0.012   0.009   0.015  -0.008   0.013   0.003
  0.000   0.000   0.001   0.000   0.000   0.000   0.012   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.001   0.001   0.001  -0.010  -0.005  -0.012   0.009   0.000   0.015   0.005   0.002   0.005  -0.001
  0.001   0.001   0.001  -0.009  -0.011  -0.005   0.015   0.000   0.005   0.013  -0.001   0.005   0.000
  0.002  -0.004   0.003  -0.011   0.021  -0.012  -0.008  -0.000   0.002  -0.001   0.028  -0.000  -0.001
  0.001  -0.001   0.001  -0.005  -0.009  -0.010   0.013   0.000   0.005   0.005  -0.000   0.014  -0.001
  0.004   0.000  -0.006  -0.021  -0.000   0.023   0.003   0.000  -0.001   0.000  -0.001  -0.001   0.030
 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   0.001  -0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.003  -0.006  -0.000   0.001   0.000   0.001   0.000  -0.001
 -0.000  -0.000   0.000   0.002   0.001  -0.006  -0.008  -0.000   0.000  -0.000   0.001   0.002  -0.005
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.001   0.000   0.001   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001
  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  -0.000  -0.000  -0.001  -0.005  -0.000   0.000   0.000   0.001   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   6.279
    2        0.138   6.090   0.056   6.283
    3        0.138   6.090   0.056   6.284
    4        0.137   6.088   0.055   6.279
    5        0.138   6.091   0.057   6.286
    6        0.137   6.088   0.055   6.280
    7        0.138   6.089   0.056   6.283
    8        0.139   6.091   0.057   6.287
    9        2.033   5.861   0.264   8.158
   10        2.032   5.860   0.262   8.154
   11        2.033   5.861   0.262   8.156
   12        2.033   5.861   0.264   8.157
   13        2.033   5.861   0.263   8.156
   14        2.033   5.861   0.263   8.158
   15        2.033   5.861   0.264   8.158
   16        2.033   5.861   0.263   8.157
   17        2.032   5.861   0.263   8.157
   18        2.033   5.862   0.265   8.160
   19        2.033   5.863   0.267   8.162
   20        2.033   5.862   0.265   8.159
   21        2.033   5.862   0.265   8.159
   22        2.033   5.861   0.264   8.158
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.266   8.161
   25        2.032   5.860   0.260   8.152
   26        2.032   5.861   0.263   8.157
   27        2.032   5.861   0.262   8.156
   28        2.032   5.861   0.262   8.155
   29        2.032   5.862   0.266   8.161
   30        2.032   5.861   0.263   8.157
   31        2.032   5.862   0.264   8.158
   32        2.033   5.862   0.264   8.159
   33        2.035   5.867   0.280   8.182
   34        2.035   5.866   0.279   8.181
   35        2.035   5.867   0.281   8.184
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.282   8.185
   38        2.036   5.867   0.283   8.186
   39        2.036   5.867   0.283   8.187
   40        2.036   5.867   0.281   8.183
   41        2.035   5.866   0.283   8.184
   42        2.036   5.867   0.289   8.193
   43        2.036   5.868   0.290   8.194
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.292   8.197
   46        2.035   5.867   0.283   8.185
   47        2.035   5.868   0.288   8.191
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.285   8.189
   50        2.036   5.867   0.287   8.191
   51        2.037   5.868   0.292   8.197
   52        2.036   5.867   0.283   8.185
   53        2.037   5.868   0.291   8.195
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.283   8.186
   56        2.037   5.868   0.292   8.197
   57        2.037   5.867   0.291   8.196
   58        2.036   5.867   0.286   8.189
   59        2.037   5.867   0.289   8.193
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.291   8.196
   62        2.037   5.868   0.292   8.196
   63        2.038   5.869   0.296   8.203
   64        2.037   5.867   0.288   8.192
   65        0.330   6.407   5.829  12.566
   66        0.329   6.404   5.825  12.558
   67        0.331   6.408   5.828  12.566
   68        0.330   6.406   5.829  12.564
   69        0.330   6.407   5.828  12.565
   70        0.321   6.392   5.854  12.567
   71        0.330   6.407   5.830  12.568
   72        0.322   6.395   5.855  12.572
   73        0.316   6.381   5.837  12.534
   74        0.330   6.407   5.820  12.557
   75        0.323   6.396   5.849  12.568
   76        0.328   6.403   5.802  12.533
   77        0.330   6.409   5.822  12.561
   78        0.329   6.403   5.799  12.531
   79        0.328   6.403   5.802  12.534
   80        0.330   6.409   5.822  12.561
   81        0.324   6.400   5.846  12.571
   82        0.331   6.411   5.825  12.567
   83        0.331   6.411   5.825  12.567
   84        0.331   6.411   5.825  12.567
   85        0.332   6.413   5.832  12.577
   86        0.335   6.419   5.854  12.608
   87        0.335   6.419   5.855  12.609
   88        0.333   6.414   5.831  12.578
   89        0.336   6.421   5.859  12.616
   90        0.333   6.414   5.832  12.579
   91        0.333   6.414   5.836  12.583
   92        0.336   6.420   5.855  12.610
   93        0.331   6.409   5.852  12.592
   94        0.330   6.407   5.855  12.592
   95        0.327   6.402   5.866  12.595
   96        0.331   6.408   5.856  12.595
   97        0.330   6.407   5.800  12.537
   98        0.319   6.386   5.826  12.531
   99        0.330   6.408   5.800  12.539
  100        0.320   6.390   5.832  12.543
  101        0.331   6.409   5.801  12.541
  102        0.330   6.407   5.801  12.538
  103        0.330   6.408   5.801  12.540
  104        0.330   6.408   5.801  12.540
  105        0.331   6.410   5.826  12.567
  106        0.326   6.403   5.842  12.571
  107        0.331   6.411   5.826  12.568
  108        0.331   6.411   5.826  12.569
  109        0.329   6.404   5.827  12.560
  110        0.323   6.392   5.801  12.516
  111        0.324   6.394   5.801  12.519
  112        0.328   6.403   5.826  12.558
  113        0.323   6.393   5.804  12.521
  114        0.329   6.405   5.829  12.563
  115        0.329   6.405   5.828  12.562
  116        0.324   6.395   5.802  12.521
  117        0.331   6.408   5.857  12.597
  118        0.329   6.404   5.852  12.586
  119        0.332   6.409   5.852  12.592
  120        0.330   6.406   5.860  12.596
  121        0.332   6.410   5.852  12.595
  122        0.331   6.409   5.859  12.599
  123        0.331   6.408   5.859  12.598
  124        0.332   6.410   5.854  12.596
  125        0.332   6.413   5.868  12.614
  126        0.332   6.413   5.867  12.612
  127        0.333   6.414   5.869  12.616
  128        0.332   6.413   5.872  12.617
  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   0.799
  132        0.353   0.446   0.000   0.800
  133        0.353   0.446   0.000   0.800
  134        0.353   0.447   0.000   0.800
  135        0.353   0.447   0.000   0.800
  136        0.353   0.447   0.000   0.800
  137        0.351   0.439   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.351   0.439   0.000   0.790
  140        0.350   0.438   0.000   0.789
  141        0.350   0.438   0.000   0.788
  142        0.350   0.437   0.000   0.787
  143        0.351   0.439   0.000   0.789
  144        0.351   0.439   0.000   0.790
  145        0.353   0.445   0.000   0.798
  146        0.353   0.446   0.000   0.799
  147        0.353   0.445   0.000   0.798
  148        0.353   0.446   0.000   0.799
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.353   0.444   0.000   0.797
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.447   0.000   0.800
  155        0.353   0.447   0.000   0.800
  156        0.353   0.446   0.000   0.800
  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   3.414   0.000   4.962
  161        1.548   3.415   0.000   4.963
  162        1.548   3.414   0.000   4.962
  163        1.548   3.416   0.000   4.964
  164        1.548   3.415   0.000   4.963
  165        1.548   3.417   0.000   4.965
  166        1.548   3.417   0.000   4.966
  167        1.553   3.427   0.000   4.979
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.980
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.570   3.445   0.000   5.014
  176        1.571   3.446   0.000   5.017
  177        1.570   3.446   0.000   5.016
  178        1.570   3.447   0.000   5.017
  179        1.570   3.447   0.000   5.016
  180        1.570   3.447   0.000   5.017
  181        1.569   3.448   0.000   5.018
  182        1.571   3.446   0.000   5.017
  183        1.557   3.518   0.000   5.075
  184        1.558   3.521   0.000   5.078
  185        1.557   3.520   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   3.522   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   3.452   0.000   5.013
  192        1.561   3.447   0.000   5.008
  193        1.562   3.451   0.000   5.013
  194        1.562   3.451   0.000   5.012
  195        1.562   3.451   0.000   5.013
  196        1.562   3.450   0.000   5.012
  197        1.562   3.452   0.000   5.014
  198        1.562   3.450   0.000   5.011
  199        1.556   3.517   0.000   5.074
  200        1.556   3.514   0.000   5.070
  201        1.557   3.517   0.000   5.074
  202        1.556   3.516   0.000   5.072
  203        1.557   3.517   0.000   5.074
  204        1.556   3.516   0.000   5.073
  205        1.556   3.517   0.000   5.073
  206        1.557   3.517   0.000   5.073
  207        1.558   3.520   0.000   5.077
  208        1.557   3.518   0.000   5.076
  209        1.558   3.518   0.000   5.076
  210        1.558   3.521   0.000   5.079
  211        1.558   3.521   0.000   5.079
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.081
  214        1.558   3.520   0.000   5.078
  215        1.570   3.475   0.000   5.045
  216        1.557   3.519   0.000   5.077
  217        1.570   3.476   0.000   5.046
  218        1.557   3.521   0.000   5.079
  219        1.557   3.521   0.000   5.079
  220        1.557   3.522   0.000   5.079
  221        1.557   3.523   0.000   5.080
  222        1.557   3.521   0.000   5.078
  223        1.556   3.516   0.000   5.072
  224        1.556   3.515   0.000   5.071
  225        1.556   3.516   0.000   5.073
  226        1.556   3.515   0.000   5.071
  227        1.556   3.514   0.000   5.070
  228        1.556   3.514   0.000   5.070
  229        1.556   3.514   0.000   5.070
  230        1.556   3.515   0.000   5.071
  231        1.556   3.517   0.000   5.073
  232        1.557   3.518   0.000   5.074
  233        1.557   3.518   0.000   5.075
  234        1.556   3.517   0.000   5.073
  235        1.569   3.475   0.000   5.044
  236        1.556   3.516   0.000   5.072
  237        1.569   3.476   0.000   5.045
  238        1.557   3.518   0.000   5.074
  239        1.570   3.446   0.000   5.016
  240        1.563   3.453   0.000   5.016
  241        1.563   3.453   0.000   5.017
  242        1.571   3.446   0.000   5.017
  243        1.563   3.454   0.000   5.017
  244        1.571   3.447   0.000   5.018
  245        1.570   3.447   0.000   5.018
  246        1.563   3.455   0.000   5.018
  247        1.557   3.524   0.000   5.081
  248        1.557   3.523   0.000   5.080
  249        1.557   3.525   0.000   5.082
  250        1.557   3.523   0.000   5.080
  251        1.558   3.524   0.000   5.082
  252        1.557   3.522   0.000   5.079
  253        1.557   3.524   0.000   5.081
  254        1.557   3.523   0.000   5.080
  255        1.567   3.445   0.000   5.013
  256        1.561   3.451   0.000   5.013
  257        1.561   3.452   0.000   5.014
  258        1.567   3.444   0.000   5.012
  259        1.561   3.453   0.000   5.014
  260        1.567   3.445   0.000   5.012
  261        1.567   3.448   0.000   5.015
  262        1.561   3.452   0.000   5.014
  263        1.556   3.518   0.000   5.074
  264        1.556   3.517   0.000   5.073
  265        1.556   3.518   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.073
  268        1.557   3.518   0.000   5.075
  269        1.557   3.518   0.000   5.075
  270        1.557   3.518   0.000   5.074
  271        1.557   3.523   0.000   5.080
  272        1.557   3.523   0.000   5.079
  273        1.557   3.521   0.000   5.078
  274        1.557   3.523   0.000   5.080
  275        1.557   3.522   0.000   5.079
  276        1.557   3.523   0.000   5.080
  277        1.557   3.523   0.000   5.079
  278        1.557   3.522   0.000   5.079
  279        1.562   3.448   0.000   5.010
  280        1.557   3.454   0.000   5.011
  281        1.557   3.454   0.000   5.011
  282        1.562   3.448   0.000   5.010
  283        1.557   3.455   0.000   5.012
  284        1.562   3.449   0.000   5.011
  285        1.563   3.450   0.000   5.013
  286        1.557   3.456   0.000   5.013
  287        1.568   3.439   0.000   5.007
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.440   0.000   5.008
  291        1.567   3.439   0.000   5.006
  292        1.568   3.440   0.000   5.008
  293        1.567   3.439   0.000   5.006
  294        1.568   3.440   0.000   5.008
  295        1.556   3.511   0.000   5.067
  296        1.557   3.512   0.000   5.069
  297        1.556   3.511   0.000   5.067
  298        1.557   3.513   0.000   5.070
  299        1.557   3.512   0.000   5.069
  300        1.557   3.513   0.000   5.070
  301        1.557   3.512   0.000   5.069
  302        1.557   3.513   0.000   5.070
  303        1.557   3.521   0.000   5.078
  304        1.557   3.522   0.000   5.079
  305        1.557   3.521   0.000   5.077
  306        1.557   3.523   0.000   5.080
  307        1.557   3.525   0.000   5.082
  308        1.557   3.523   0.000   5.081
  309        1.557   3.526   0.000   5.083
  310        1.557   3.522   0.000   5.079
  311        1.557   3.453   0.000   5.009
  312        1.557   3.451   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.453   0.000   5.009
  317        1.557   3.454   0.000   5.011
  318        1.557   3.452   0.000   5.008
  319        1.568   3.444   0.000   5.012
  320        1.569   3.441   0.000   5.010
  321        1.568   3.446   0.000   5.014
  322        1.568   3.441   0.000   5.010
  323        1.569   3.441   0.000   5.010
  324        1.568   3.441   0.000   5.010
  325        1.568   3.442   0.000   5.010
  326        1.569   3.442   0.000   5.011
  327        1.557   3.512   0.000   5.069
  328        1.557   3.510   0.000   5.067
  329        1.557   3.513   0.000   5.070
  330        1.557   3.510   0.000   5.067
  331        1.557   3.512   0.000   5.069
  332        1.557   3.513   0.000   5.070
  333        1.557   3.512   0.000   5.069
  334        1.557   3.514   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.522   0.000   5.080
  337        1.570   3.480   0.000   5.050
  338        1.557   3.522   0.000   5.080
  339        1.557   3.523   0.000   5.080
  340        1.557   3.522   0.000   5.079
  341        1.557   3.523   0.000   5.080
  342        1.557   3.523   0.000   5.080
  343        1.552   3.512   0.000   5.063
  344        1.552   3.510   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.063
  347        1.552   3.511   0.000   5.062
  348        1.551   3.511   0.000   5.062
  349        1.552   3.513   0.000   5.065
  350        1.552   3.513   0.000   5.065
  351        1.557   3.510   0.000   5.067
  352        1.556   3.507   0.000   5.064
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.509   0.000   5.067
  357        1.557   3.510   0.000   5.068
  358        1.557   3.509   0.000   5.067
  359        1.557   3.512   0.000   5.069
  360        1.557   3.513   0.000   5.070
  361        1.557   3.513   0.000   5.070
  362        1.557   3.512   0.000   5.069
  363        1.569   3.470   0.000   5.039
  364        1.557   3.512   0.000   5.069
  365        1.569   3.470   0.000   5.040
  366        1.557   3.513   0.000   5.070
  367        2.262   6.289   2.006  10.557
  368        2.262   6.290   2.009  10.561
--------------------------------------------------
tot        475.4901538.307 393.3212407.118
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.001  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.003
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.000  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.002
   19        0.000   0.000   0.001   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.002
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.001   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.005
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.000  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.009  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.009  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.713   3.796
   66        0.014   0.069   3.720   3.804
   67        0.014   0.070   3.715   3.799
   68        0.014   0.070   3.716   3.799
   69        0.014   0.070   3.716   3.799
   70        0.016   0.066   3.648   3.730
   71        0.014   0.070   3.712   3.796
   72        0.016   0.067   3.646   3.728
   73        0.019   0.071   3.725   3.816
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.665   3.749
   76        0.017   0.076   3.814   3.907
   77        0.015   0.071   3.736   3.822
   78        0.017   0.076   3.819   3.912
   79        0.017   0.076   3.814   3.907
   80        0.015   0.071   3.737   3.823
   81        0.016   0.068   3.674   3.758
   82        0.014   0.070   3.730   3.814
   83        0.014   0.070   3.731   3.815
   84        0.014   0.071   3.731   3.815
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.627   3.705
   87        0.012   0.066   3.630   3.708
   88        0.016   0.073   3.721   3.809
   89        0.012   0.066   3.620   3.698
   90        0.016   0.073   3.718   3.807
   91        0.015   0.073   3.710   3.798
   92        0.012   0.066   3.625   3.703
   93        0.015   0.068   3.620   3.703
   94        0.015   0.068   3.613   3.696
   95        0.016   0.066   3.570   3.652
   96        0.015   0.068   3.610   3.693
   97       -0.017  -0.078  -3.821  -3.917
   98       -0.020  -0.073  -3.746  -3.839
   99       -0.017  -0.078  -3.822  -3.918
  100       -0.019  -0.074  -3.740  -3.833
  101       -0.017  -0.078  -3.822  -3.918
  102       -0.017  -0.078  -3.821  -3.916
  103       -0.017  -0.078  -3.821  -3.916
  104       -0.017  -0.078  -3.822  -3.917
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.068  -3.686  -3.771
  107       -0.014  -0.070  -3.725  -3.809
  108       -0.014  -0.070  -3.724  -3.808
  109       -0.015  -0.070  -3.718  -3.803
  110       -0.019  -0.076  -3.811  -3.906
  111       -0.019  -0.077  -3.813  -3.909
  112       -0.015  -0.070  -3.715  -3.800
  113       -0.019  -0.076  -3.806  -3.901
  114       -0.015  -0.070  -3.713  -3.798
  115       -0.015  -0.071  -3.715  -3.801
  116       -0.019  -0.077  -3.812  -3.907
  117       -0.015  -0.067  -3.605  -3.688
  118       -0.015  -0.067  -3.620  -3.703
  119       -0.015  -0.068  -3.627  -3.710
  120       -0.015  -0.067  -3.595  -3.677
  121       -0.015  -0.068  -3.625  -3.709
  122       -0.015  -0.067  -3.598  -3.680
  123       -0.015  -0.067  -3.601  -3.683
  124       -0.015  -0.068  -3.617  -3.700
  125       -0.012  -0.063  -3.551  -3.627
  126       -0.012  -0.063  -3.553  -3.628
  127       -0.012  -0.063  -3.551  -3.627
  128       -0.013  -0.063  -3.534  -3.610
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.001
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.000   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.001
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.001
  151        0.001   0.001   0.000   0.001
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.001
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.014   0.000   0.014
  176       -0.000   0.013   0.000   0.013
  177        0.000   0.020   0.000   0.020
  178       -0.000   0.007   0.000   0.007
  179       -0.000   0.017   0.000   0.017
  180       -0.000   0.010   0.000   0.009
  181       -0.001   0.011   0.000   0.011
  182       -0.000   0.019   0.000   0.019
  183       -0.006  -0.160   0.000  -0.167
  184       -0.007  -0.170   0.000  -0.177
  185       -0.006  -0.161   0.000  -0.167
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.168   0.000  -0.175
  188       -0.007  -0.169   0.000  -0.176
  189       -0.007  -0.168   0.000  -0.175
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.317
  192       -0.012  -0.304   0.000  -0.316
  193       -0.013  -0.308   0.000  -0.321
  194       -0.012  -0.300   0.000  -0.312
  195       -0.013  -0.308   0.000  -0.321
  196       -0.012  -0.307   0.000  -0.319
  197       -0.012  -0.305   0.000  -0.317
  198       -0.012  -0.311   0.000  -0.323
  199        0.007   0.158   0.000   0.165
  200        0.007   0.160   0.000   0.167
  201        0.007   0.161   0.000   0.168
  202        0.007   0.158   0.000   0.165
  203        0.007   0.161   0.000   0.168
  204        0.006   0.156   0.000   0.162
  205        0.007   0.158   0.000   0.165
  206        0.006   0.160   0.000   0.166
  207        0.007   0.168   0.000   0.175
  208        0.007   0.164   0.000   0.170
  209        0.006   0.165   0.000   0.171
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.176   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.165   0.000   0.171
  215        0.006   0.096   0.000   0.102
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.091   0.000  -0.096
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.152   0.000  -0.159
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.154   0.000  -0.161
  224        0.006   0.150   0.000   0.156
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.154   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.152   0.000  -0.159
  229       -0.007  -0.161   0.000  -0.167
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.159
  232        0.006   0.160   0.000   0.166
  233        0.006   0.158   0.000   0.164
  234        0.006   0.153   0.000   0.159
  235        0.006   0.091   0.000   0.097
  236        0.006   0.154   0.000   0.160
  237        0.006   0.090   0.000   0.096
  238        0.006   0.160   0.000   0.166
  239       -0.000  -0.006   0.000  -0.007
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242       -0.000  -0.004   0.000  -0.004
  243       -0.013  -0.318   0.000  -0.331
  244       -0.000  -0.005   0.000  -0.005
  245       -0.000  -0.006   0.000  -0.006
  246       -0.013  -0.319   0.000  -0.332
  247        0.007   0.154   0.000   0.161
  248        0.006   0.152   0.000   0.158
  249        0.006   0.148   0.000   0.154
  250        0.007   0.160   0.000   0.166
  251        0.006   0.155   0.000   0.161
  252        0.007   0.160   0.000   0.167
  253        0.007   0.160   0.000   0.167
  254        0.006   0.153   0.000   0.160
  255        0.000   0.008   0.000   0.008
  256        0.013   0.304   0.000   0.316
  257        0.012   0.303   0.000   0.316
  258        0.000   0.004   0.000   0.004
  259        0.012   0.292   0.000   0.304
  260        0.000   0.000   0.000   0.001
  261        0.000   0.004   0.000   0.004
  262        0.012   0.303   0.000   0.315
  263       -0.007  -0.159   0.000  -0.166
  264       -0.006  -0.151   0.000  -0.157
  265       -0.006  -0.148   0.000  -0.154
  266       -0.007  -0.161   0.000  -0.168
  267       -0.006  -0.151   0.000  -0.158
  268       -0.007  -0.163   0.000  -0.170
  269       -0.007  -0.161   0.000  -0.167
  270       -0.006  -0.154   0.000  -0.160
  271        0.007   0.160   0.000   0.166
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.154   0.000  -0.161
  276        0.007   0.159   0.000   0.166
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.155   0.000  -0.161
  279        0.001   0.023   0.000   0.024
  280        0.013   0.306   0.000   0.318
  281        0.013   0.305   0.000   0.318
  282        0.001   0.024   0.000   0.025
  283        0.012   0.295   0.000   0.306
  284        0.001   0.025   0.000   0.026
  285        0.000   0.028   0.000   0.028
  286        0.013   0.301   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.014   0.000   0.014
  289        0.000   0.013   0.000   0.013
  290       -0.001  -0.006   0.000  -0.007
  291       -0.000   0.020   0.000   0.020
  292       -0.001  -0.012   0.000  -0.012
  293       -0.001  -0.041   0.000  -0.041
  294        0.000   0.016   0.000   0.016
  295        0.005   0.142   0.000   0.147
  296        0.006   0.157   0.000   0.164
  297        0.006   0.149   0.000   0.154
  298        0.006   0.159   0.000   0.166
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.159   0.000   0.165
  302        0.006   0.157   0.000   0.163
  303        0.006   0.153   0.000   0.159
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.152   0.000   0.158
  307        0.006   0.144   0.000   0.150
  308        0.006   0.151   0.000   0.157
  309        0.006   0.147   0.000   0.153
  310        0.006   0.147   0.000   0.153
  311       -0.012  -0.297   0.000  -0.309
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.292   0.000  -0.304
  317       -0.012  -0.294   0.000  -0.306
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.004   0.000   0.004
  320        0.001   0.012   0.000   0.013
  321        0.001   0.018   0.000   0.019
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.009   0.000   0.010
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.003   0.000  -0.003
  326        0.001   0.013   0.000   0.014
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.157   0.000  -0.164
  329       -0.007  -0.162   0.000  -0.168
  330       -0.006  -0.148   0.000  -0.154
  331       -0.006  -0.161   0.000  -0.168
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.161   0.000  -0.167
  335       -0.006  -0.082   0.000  -0.088
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.163
  339       -0.007  -0.162   0.000  -0.169
  340       -0.006  -0.157   0.000  -0.163
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.162   0.000  -0.169
  343        0.005   0.138   0.000   0.144
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.156
  346        0.005   0.138   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.138   0.000   0.143
  349        0.005   0.135   0.000   0.140
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.162   0.000  -0.168
  353       -0.007  -0.165   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.168   0.000  -0.175
  356       -0.007  -0.168   0.000  -0.174
  357       -0.007  -0.166   0.000  -0.172
  358       -0.007  -0.169   0.000  -0.176
  359        0.007   0.158   0.000   0.165
  360        0.007   0.160   0.000   0.166
  361        0.007   0.158   0.000   0.165
  362        0.007   0.159   0.000   0.166
  363        0.006   0.093   0.000   0.098
  364        0.007   0.159   0.000   0.166
  365        0.006   0.087   0.000   0.093
  366        0.007   0.159   0.000   0.166
  367        0.002   0.005   0.047   0.054
  368       -0.000  -0.000  -0.003  -0.003
--------------------------------------------------
tot         -0.001   0.014  -0.153  -0.140
 
    FORLOC:  cpu time    0.4719: real time    0.4728
    FORNL :  cpu time  764.7427: real time  764.7807
    STRESS:  cpu time  915.3508: real time  915.4752
    FORCOR:  cpu time    1.3168: real time    1.3212
    OFIELD:  cpu time    0.0010: real time    0.0024

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  9108.43716  9108.43716  9108.43716
  Ewald  -56396.65182-56534.80145-57141.88728  -736.85724  -489.42952  -725.78857
  Hartree 41584.78265 41515.12530 40976.32708  -423.15598  -401.82769  -497.08492
  E(xc)  -15303.79535-15304.83110-15304.26675    -1.12986    -0.60072    -0.99405
  Local  -27326.81567-27118.72379-25987.51126  1149.89773   896.13599  1220.10845
  n-local -8773.51146 -8777.65221 -8774.03304     0.45103     3.08885     1.83706
  augment 12414.79672 12412.32051 12419.95121     1.01031    -1.64949    -1.62796
  Kinetic 44692.36078 44699.52588 44702.03266     9.84879    -6.29057     3.29138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.39698    -0.59969    -0.95023     0.06478    -0.57315    -0.25862
  in kB      -0.10957    -0.16552    -0.26228     0.01788    -0.15820    -0.07138
  external pressure =       -0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     5804.68
      direct lattice vectors                 reciprocal lattice vectors
    17.986214010 -0.077013488 -0.101224953     0.055600952  0.000242024  0.000315902
    -0.077300025 17.933850430 -0.134418711     0.000241130  0.055764652  0.000418759
    -0.101668027 -0.134710717 17.997474496     0.000314523  0.000417854  0.055568256

  length of vectors
    17.986663726 17.934520761 17.998265794     0.055602376  0.055766746  0.055570717


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.622E+02 0.106E+03   -.157E+03 -.616E+02 -.105E+03   -.214E+01 -.670E+00 -.422E+00
   0.156E+03 0.543E+02 0.980E+02   -.154E+03 -.540E+02 -.960E+02   -.189E+01 -.346E+00 -.209E+01
   0.155E+03 0.591E+02 0.110E+03   -.153E+03 -.587E+02 -.108E+03   -.174E+01 -.431E+00 -.208E+01
   0.160E+03 0.661E+02 0.932E+02   -.157E+03 -.653E+02 -.927E+02   -.222E+01 -.780E+00 -.440E+00
   0.148E+03 0.551E+02 0.127E+03   -.146E+03 -.550E+02 -.125E+03   -.177E+01 -.113E+00 -.240E+01
   0.154E+03 0.683E+02 0.726E+02   -.152E+03 -.674E+02 -.719E+02   -.254E+01 -.848E+00 -.734E+00
   0.152E+03 0.645E+02 0.123E+03   -.150E+03 -.640E+02 -.123E+03   -.221E+01 -.522E+00 -.490E+00
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   0.132E+03 0.856E+02 -.114E+03   -.131E+03 -.819E+02 0.125E+03   -.851E+00 -.372E+01 -.108E+02
   0.143E+03 0.810E+02 -.115E+03   -.142E+03 -.770E+02 0.126E+03   -.752E+00 -.400E+01 -.107E+02
   0.968E+02 0.186E+03 -.937E+02   -.106E+03 -.186E+03 0.893E+02   0.935E+01 0.147E+00 0.441E+01
   0.826E+02 0.188E+03 -.851E+02   -.918E+02 -.188E+03 0.805E+02   0.926E+01 -.183E-01 0.450E+01
   0.925E+02 0.182E+03 -.948E+02   -.102E+03 -.182E+03 0.902E+02   0.928E+01 0.216E+00 0.456E+01
   0.862E+02 0.184E+03 -.844E+02   -.956E+02 -.185E+03 0.800E+02   0.935E+01 0.114E+00 0.446E+01
   0.535E+02 0.186E+03 -.974E+02   -.623E+02 -.187E+03 0.930E+02   0.882E+01 0.264E+00 0.445E+01
   0.782E+02 0.187E+03 -.833E+02   -.875E+02 -.187E+03 0.788E+02   0.932E+01 0.599E-01 0.445E+01
   0.578E+02 0.180E+03 -.945E+02   -.667E+02 -.180E+03 0.900E+02   0.891E+01 0.329E+00 0.454E+01
   0.746E+02 0.185E+03 -.857E+02   -.838E+02 -.185E+03 0.812E+02   0.923E+01 0.390E-02 0.450E+01
   0.204E+03 0.176E+01 -.118E+02   -.211E+03 -.136E+01 0.124E+02   0.690E+01 -.419E+00 -.662E+00
   0.204E+03 0.317E+01 -.217E+02   -.211E+03 -.308E+01 0.224E+02   0.700E+01 -.118E+00 -.742E+00
   0.203E+03 0.212E+01 -.106E+02   -.211E+03 -.171E+01 0.113E+02   0.706E+01 -.430E+00 -.717E+00
   0.207E+03 0.819E+01 -.237E+02   -.214E+03 -.791E+01 0.243E+02   0.681E+01 -.302E+00 -.655E+00
   0.189E+03 0.175E+01 -.732E+01   -.196E+03 -.145E+01 0.813E+01   0.692E+01 -.329E+00 -.821E+00
   0.187E+03 0.768E+01 -.291E+02   -.193E+03 -.749E+01 0.296E+02   0.662E+01 -.214E+00 -.543E+00
   0.191E+03 0.507E+01 -.681E+01   -.198E+03 -.475E+01 0.758E+01   0.687E+01 -.351E+00 -.783E+00
   0.185E+03 0.924E+01 -.306E+02   -.192E+03 -.905E+01 0.312E+02   0.685E+01 -.214E+00 -.684E+00
   -.253E+03 0.121E+01 0.218E+02   0.263E+03 -.933E-01 -.219E+02   -.104E+02 -.110E+01 0.915E-01
   -.273E+03 0.175E+01 0.377E+02   0.284E+03 -.802E+00 -.379E+02   -.107E+02 -.918E+00 0.186E+00
   -.251E+03 0.874E+01 0.245E+02   0.261E+03 -.767E+01 -.247E+02   -.103E+02 -.108E+01 0.183E+00
   -.273E+03 0.380E+01 0.377E+02   0.284E+03 -.283E+01 -.380E+02   -.109E+02 -.941E+00 0.246E+00
   -.291E+03 0.438E+01 0.288E+02   0.302E+03 -.346E+01 -.290E+02   -.107E+02 -.914E+00 0.200E+00
   -.282E+03 0.185E+01 0.356E+02   0.293E+03 -.848E+00 -.358E+02   -.108E+02 -.973E+00 0.260E+00
   -.294E+03 0.420E+01 0.292E+02   0.305E+03 -.311E+01 -.295E+02   -.109E+02 -.108E+01 0.292E+00
   -.283E+03 0.415E+01 0.354E+02   0.294E+03 -.319E+01 -.355E+02   -.108E+02 -.922E+00 0.117E+00
   -.135E+03 0.158E+03 0.102E+03   0.147E+03 -.157E+03 -.986E+02   -.111E+02 -.137E+01 -.326E+01
   -.128E+03 0.155E+03 0.777E+02   0.139E+03 -.153E+03 -.743E+02   -.109E+02 -.169E+01 -.340E+01
   -.134E+03 0.155E+03 0.994E+02   0.145E+03 -.154E+03 -.959E+02   -.110E+02 -.146E+01 -.342E+01
   -.132E+03 0.147E+03 0.807E+02   0.143E+03 -.145E+03 -.774E+02   -.111E+02 -.151E+01 -.337E+01
   -.149E+03 0.158E+03 0.971E+02   0.160E+03 -.157E+03 -.936E+02   -.111E+02 -.143E+01 -.344E+01
   -.157E+03 0.155E+03 0.865E+02   0.168E+03 -.154E+03 -.833E+02   -.112E+02 -.170E+01 -.326E+01
   -.152E+03 0.154E+03 0.101E+03   0.163E+03 -.153E+03 -.976E+02   -.113E+02 -.139E+01 -.326E+01
   -.153E+03 0.153E+03 0.836E+02   0.164E+03 -.152E+03 -.802E+02   -.110E+02 -.168E+01 -.346E+01
   0.499E+02 0.169E+03 0.752E+01   -.540E+02 -.178E+03 -.620E+01   0.408E+01 0.851E+01 -.131E+01
   -.941E+02 0.672E+02 0.148E+03   0.901E+02 -.767E+02 -.148E+03   0.391E+01 0.946E+01 -.326E+00
   0.510E+02 0.168E+03 0.923E+01   -.553E+02 -.176E+03 -.787E+01   0.432E+01 0.857E+01 -.136E+01
   -.958E+02 0.679E+02 0.148E+03   0.919E+02 -.773E+02 -.147E+03   0.387E+01 0.941E+01 -.236E+00
   -.105E+03 0.669E+02 0.140E+03   0.101E+03 -.763E+02 -.140E+03   0.401E+01 0.945E+01 -.292E+00
   -.101E+03 0.686E+02 0.144E+03   0.975E+02 -.781E+02 -.144E+03   0.392E+01 0.947E+01 -.214E+00
   -.107E+03 0.674E+02 0.140E+03   0.103E+03 -.768E+02 -.140E+03   0.395E+01 0.939E+01 -.130E+00
   -.101E+03 0.659E+02 0.145E+03   0.970E+02 -.754E+02 -.144E+03   0.393E+01 0.944E+01 -.302E+00
   0.128E+03 0.570E+02 -.106E+03   -.125E+03 -.659E+02 0.105E+03   -.302E+01 0.886E+01 0.100E+01
   0.126E+03 0.573E+02 -.117E+03   -.123E+03 -.663E+02 0.116E+03   -.288E+01 0.902E+01 0.107E+01
   0.129E+03 0.577E+02 -.108E+03   -.126E+03 -.667E+02 0.107E+03   -.288E+01 0.899E+01 0.982E+00
   0.129E+03 0.575E+02 -.115E+03   -.126E+03 -.663E+02 0.113E+03   -.300E+01 0.880E+01 0.107E+01
   0.124E+03 0.590E+02 -.947E+02   -.121E+03 -.681E+02 0.936E+02   -.302E+01 0.911E+01 0.107E+01
   0.126E+03 0.651E+02 -.144E+03   -.124E+03 -.740E+02 0.143E+03   -.234E+01 0.893E+01 0.985E+00
   0.124E+03 0.552E+02 -.914E+02   -.121E+03 -.641E+02 0.903E+02   -.323E+01 0.888E+01 0.112E+01
   0.126E+03 0.650E+02 -.148E+03   -.124E+03 -.741E+02 0.147E+03   -.202E+01 0.906E+01 0.106E+01
   -.973E+02 -.117E+03 -.917E+02   0.953E+02 0.128E+03 0.904E+02   0.200E+01 -.113E+02 0.121E+01
   -.945E+02 -.123E+03 -.143E+03   0.933E+02 0.134E+03 0.141E+03   0.118E+01 -.113E+02 0.161E+01
   -.960E+02 -.119E+03 -.914E+02   0.938E+02 0.130E+03 0.902E+02   0.217E+01 -.114E+02 0.121E+01
   -.989E+02 -.128E+03 -.144E+03   0.979E+02 0.139E+03 0.142E+03   0.109E+01 -.112E+02 0.160E+01
   -.106E+03 -.117E+03 -.106E+03   0.104E+03 0.129E+03 0.105E+03   0.200E+01 -.114E+02 0.107E+01
   -.109E+03 -.118E+03 -.116E+03   0.107E+03 0.130E+03 0.115E+03   0.192E+01 -.112E+02 0.104E+01
   -.107E+03 -.119E+03 -.104E+03   0.105E+03 0.131E+03 0.103E+03   0.198E+01 -.112E+02 0.113E+01
   -.107E+03 -.119E+03 -.115E+03   0.105E+03 0.131E+03 0.114E+03   0.199E+01 -.114E+02 0.108E+01
   0.117E+03 -.119E+03 0.116E+03   -.114E+03 0.130E+03 -.114E+03   -.302E+01 -.110E+02 -.115E+01
   0.115E+03 -.118E+03 0.123E+03   -.112E+03 0.129E+03 -.122E+03   -.305E+01 -.110E+02 -.111E+01
   0.120E+03 -.118E+03 0.116E+03   -.117E+03 0.129E+03 -.115E+03   -.308E+01 -.110E+02 -.117E+01
   0.117E+03 -.120E+03 0.121E+03   -.114E+03 0.131E+03 -.120E+03   -.301E+01 -.110E+02 -.108E+01
   -.243E+02 -.219E+03 -.149E+02   0.277E+02 0.229E+03 0.168E+02   -.341E+01 -.101E+02 -.186E+01
   0.116E+03 -.118E+03 0.125E+03   -.113E+03 0.129E+03 -.123E+03   -.300E+01 -.110E+02 -.110E+01
   -.252E+02 -.226E+03 -.162E+02   0.286E+02 0.236E+03 0.182E+02   -.333E+01 -.101E+02 -.201E+01
   0.115E+03 -.119E+03 0.124E+03   -.112E+03 0.130E+03 -.123E+03   -.308E+01 -.110E+02 -.118E+01
   0.358E+02 -.280E+02 -.402E+01   -.360E+02 0.281E+02 0.410E+01   0.120E+00 -.911E-01 -.699E-01
   0.332E+02 -.366E+02 0.108E+01   -.334E+02 0.367E+02 -.975E+00   0.176E+00 -.873E-01 -.109E+00
 -----------------------------------------------------------------------------------------------
   0.654E+02 0.312E+02 0.283E+02   0.125E-11 0.246E-11 -.109E-11   -.655E+02 -.312E+02 -.285E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.34416      1.40415      1.35835        -0.008148     -0.000990      0.003980
      1.28224      1.33396     10.37013         0.002069      0.001537     -0.062150
      1.30070     10.37224      1.29344        -0.005888     -0.005848     -0.001485
      1.25285     10.30422     10.29711        -0.001784     -0.004231     -0.004482
     10.34300      1.35895      1.29353        -0.017748     -0.023994     -0.009211
     10.29884      1.29380     10.32616        -0.047114      0.015866     -0.014291
     10.30266     10.32816      1.22201         0.022520     -0.006491      0.004387
     10.24991     10.26628     10.25871        -0.019798      0.000641     -0.027471
      7.64098      7.65211      1.27246        -0.018666      0.007672      0.000099
      7.60062      7.59215     10.31621        -0.007372     -0.046112     -0.006173
      7.60818     16.62019      1.20753         0.005407      0.007606      0.001874
      7.55641     16.53965     10.24444         0.000278      0.002769     -0.003700
     16.64476      7.61384      1.24037         0.016303     -0.002840      0.014499
     16.59155      7.54265     10.24854         0.010838      0.003732      0.005505
     16.60288     16.56997      1.17260        -0.008545      0.011013      0.007233
     16.55938     16.50855     10.18152         0.010990      0.007278     -0.007015
      7.66277      1.22602      7.60914        -0.050957      0.026524      0.035100
      7.64867      1.22835     16.60614        -0.001120      0.012960     -0.010015
      7.63412     10.19722      7.54566        -0.034357     -0.014700      0.002837
      7.60716     10.19511     16.53965        -0.026520      0.013262     -0.000069
     16.69706      1.25681      7.55438         0.002360      0.005981     -0.004860
     16.63870      1.18968     16.55718        -0.022787      0.001817      0.025026
     16.65139     10.22402      7.48989         0.002881      0.016916      0.008869
     16.60508     10.15515     16.48732         0.002974      0.011136     -0.004944
      1.33669      7.60397      7.68796         0.032578     -0.017508      0.015019
      1.28909      7.53294     16.68899         0.016016     -0.004682      0.008586
      1.29523     16.56333      7.61942         0.013893     -0.005407      0.013288
      1.25571     16.49947     16.62254         0.010522     -0.011123      0.037682
     10.37122      7.63961      7.64468         0.014420     -0.001200      0.025729
     10.29362      7.49661     16.64124         0.011249     -0.013328      0.009607
     10.33584     16.59791      7.58184         0.034355      0.039227      0.014833
     10.24908     16.45635     16.56969         0.011364     -0.005407      0.008454
      5.71644      5.79796      5.77634        -0.003363      0.011681      0.042144
      5.73015      5.71428     14.78860         0.020841      0.013654     -0.031418
      5.66565     14.76358      5.71246        -0.005986      0.034044     -0.004732
      5.69627     14.67030     14.72360         0.022761     -0.009709     -0.010185
     14.78083      5.74663      5.73136         0.017627      0.003853     -0.006810
     14.72925      5.66917     14.74113         0.005071      0.001205     -0.017325
     14.74803     14.70126      5.66970         0.013335      0.018057      0.004255
     14.68590     14.63854     14.66818         0.009708      0.012444     -0.022776
      3.04952      3.11952      5.77678         0.004799      0.014401      0.029810
      3.00564      3.05670     14.78129         0.015409      0.051844      0.004286
      3.00999     12.09235      5.70863        -0.005408      0.008728      0.014724
      2.96985     12.02737     14.71476         0.000736     -0.002337      0.002320
     12.13709      3.06453      5.71948         0.013801     -0.012817      0.032103
     12.01222      3.01890     14.73220        -0.011432      0.010043     -0.004895
     12.09631     12.03380      5.65477         0.011117     -0.013996      0.020570
     11.97086     11.98876     14.66292        -0.012996      0.025593     -0.002605
      3.11409      5.72580      3.02767         0.017967      0.012868     -0.000142
      3.06726      5.66372     12.04866         0.034554     -0.004478     -0.033653
      3.07581     14.69244      2.96713         0.002506     -0.011696     -0.015663
      3.03209     14.61836     11.97375         0.026674     -0.016704     -0.015304
     12.13867      5.68851      2.98583         0.004955     -0.024323     -0.009907
     12.08234      5.63071     12.00397         0.000789      0.008402      0.003130
     12.09948     14.64850      2.91308         0.011254      0.012253     -0.000984
     12.03827     14.59425     11.94016         0.005563     -0.005451     -0.000290
      5.80940      3.06235      3.13279         0.025563      0.025919      0.026637
      5.76495      2.97634     12.17011         0.031594      0.004010     -0.006591
      5.77063     12.02794      3.07562         0.027703      0.006229      0.021894
      5.72715     11.95754     12.09504         0.011421     -0.019748      0.032528
     14.81922      3.01582      3.09113         0.035719     -0.017101      0.008200
     14.76063      2.95546     12.09548        -0.011393      0.018039      0.015302
     14.77889     11.99050      3.01990         0.031387      0.009549     -0.007391
     14.72092     11.91759     12.03580         0.016944     -0.007320      0.023810
      2.07355      4.30491     17.94790        -0.002571      0.008972      0.008421
      2.11641      4.37563      8.94848         0.009602     -0.002197     -0.008304
      2.03460     13.27122     17.87869         0.002016     -0.003702      0.004383
      2.08371     13.33943      8.88320        -0.001132      0.003430     -0.001825
     11.07366      4.26903     17.89602        -0.006493     -0.002544      0.002075
     11.16412      4.31632      8.94444        -0.009244     -0.003074      0.004654
     11.03590     13.22817     17.83066        -0.011846      0.011020     -0.002843
     11.12245     13.27765      8.87630        -0.006710      0.013042     -0.001761
      8.93709      2.12611      4.31212         0.002767     -0.006497      0.003259
      8.90915      2.08649     13.37073         0.005202     -0.005236     -0.000196
      8.91142     11.08184      4.24358        -0.013473      0.010422     -0.002424
      8.85699     11.06809     13.30648        -0.003048     -0.001051     -0.005244
     17.94304      2.11599      4.30723        -0.002759      0.000554      0.006795
     17.87994      2.06164     13.32282        -0.018906      0.005817     -0.010643
     17.88956     11.09628      4.24924         0.003498      0.002821      0.005234
     17.85356     11.01933     13.24689        -0.000578      0.001062     -0.001304
      8.97427      6.67131      4.34955        -0.028178     -0.011522      0.018985
      8.86025     15.51645     13.34635         0.007159      0.004383     -0.009880
     17.88085      6.51913     13.36030        -0.000282      0.002467     -0.002940
     -0.09072     15.62531      4.38703        -0.008865      0.003598      0.010274
      4.44482      8.91263      6.65154         0.010064     -0.008400     -0.006825
      4.38807      8.84634     15.64421         0.003733     -0.000516      0.000410
      4.46593     -0.06075      6.69930         0.006757      0.003229      0.001473
      4.44095     -0.13624     15.72505         0.017963     -0.002466      0.005427
     13.44382      8.87277      6.58545         0.004469     -0.006267      0.014061
     13.40041      8.79790     15.60944        -0.010956     -0.008021     -0.018838
     13.42211     17.82159      6.53662        -0.008745     -0.000909      0.012267
     13.42439     -0.16462     15.66032        -0.016293      0.000252     -0.013713
      2.04428     17.80130     13.31581         0.004754     -0.003995     -0.007351
      2.13202      8.90430      4.36993         0.008294      0.002841      0.005788
     11.10215     17.82403      4.25303        -0.007378      0.001889      0.005832
     11.08792      8.80382     13.33200        -0.007770      0.003099     -0.003007
      6.74441      4.47353     -0.05753         0.006561      0.003338      0.005949
      6.65379      4.42097      8.99288        -0.005408      0.000161     -0.004624
      6.70684     13.43642     -0.12062         0.002028     -0.002126      0.002600
      6.61318     13.38504      8.92220         0.007291      0.005387     -0.010607
     15.73604      4.43468     -0.10432        -0.005631     -0.004810      0.001438
     15.68454      4.36712      8.89020        -0.011610     -0.011048     -0.004935
     15.69377     13.39534     -0.17524         0.001301      0.008136      0.002912
     15.64603     13.32616      8.82855        -0.010921      0.011190     -0.003946
      8.89926      6.55590     13.41371        -0.004062     -0.001437     -0.003882
      8.92588     15.62222      4.28732        -0.014550     -0.010666      0.013685
     17.92872      6.58371      4.34744        -0.003157     -0.004618      0.005745
     17.84179     15.47844     13.28704        -0.017612     -0.016572     -0.000644
      4.38838      8.91114      2.13755         0.007810      0.003358      0.000572
      4.34784      8.85711     11.13359         0.005442     -0.005606     -0.002816
      4.36080     17.88373      2.05784         0.003332      0.000201      0.013390
      4.29524     17.79583     11.08089         0.019432      0.012347     -0.031666
     13.39930      8.88472      2.07557        -0.012868     -0.014159      0.006076
     13.33533      8.80831     11.08884        -0.006553      0.000318     -0.004974
     13.34831     17.83289      2.01900        -0.011572      0.003347      0.005346
     13.31178     17.77848     11.01267        -0.014588      0.016249     -0.016080
      4.43095      2.18157     -0.03594         0.006304      0.009885      0.015800
      4.36093      2.09998      8.96860         0.015495      0.017098     -0.010074
      4.39193     11.14890     -0.10212         0.001135      0.000407      0.007012
      4.33497     11.08343      8.89749        -0.002812      0.000862      0.001181
     13.42825      2.14347     -0.08530        -0.014537     -0.003884      0.005151
     13.38411      2.07362      8.91457        -0.001481     -0.016638      0.013825
     13.38977     11.10721     -0.14908        -0.015912      0.016631     -0.006628
     13.33883     11.03897      8.84513        -0.015750      0.012791      0.004147
      2.15687     -0.02640      4.44751        -0.000950      0.004802      0.009216
      2.06898      8.88245     13.39355         0.004677      0.001545     -0.000416
     11.11233     -0.13009     13.41125         0.010954      0.002935     -0.020871
     11.13052      8.90638      4.32845        -0.041066      0.010911      0.019900
      6.67359      8.90310      4.38061         0.024209      0.003699     -0.002956
      6.62562      8.82763     13.39398         0.005345     -0.005132      0.007602
      6.63341     17.86322      4.31364         0.033216      0.018974      0.008675
      6.58892     17.78362     13.32544         0.008475     -0.000992      0.001369
     15.66749      8.85680      4.33216         0.002451      0.015636     -0.004264
     15.61688      8.78652     13.33668         0.005334     -0.009069      0.011457
     15.63275     17.81668      4.26326         0.012798      0.005433      0.001221
     15.57781     17.75259     13.26984         0.004127     -0.016535      0.013615
     -0.01249      4.43180      2.18918         0.022941      0.000999      0.004934
     -0.06783      4.36634     11.19366         0.021366      0.009419     -0.007304
     -0.05318     13.39896      2.11988         0.010582      0.007653     -0.002112
     -0.10319     13.32934     11.12554         0.019326     -0.003229      0.003216
      8.98417      4.39623      2.13048         0.015184     -0.002322      0.016742
      8.93976      4.32688     11.15661         0.015747      0.003043     -0.005443
      8.94811     13.35613      2.06572         0.015592      0.002248      0.015060
      8.89647     13.29235     11.08239         0.015498      0.001587      0.000755
      8.86654      4.33277     15.65413         0.014698      0.001560     -0.000340
      8.82675     13.29842     15.58857         0.004810      0.006129      0.002802
     17.90065      4.36149      6.59770         0.015766      0.000725     -0.007476
     17.85203      4.29563     15.60405        -0.003414      0.009372      0.006701
     17.86299     13.32850      6.53593         0.008987      0.002539     -0.005227
     17.81467     13.25957     15.53451         0.014797     -0.008468     -0.004968
      4.42181      6.63438      8.90680         0.018122     -0.010620     -0.024263
      4.37473      6.56408     17.90320         0.003493      0.005093     -0.019589
      4.38291     15.59605      8.83672        -0.004759     -0.007576     -0.007967
      4.33927     15.52228     17.83906         0.010453     -0.010213     -0.020209
     13.43483      6.59788      8.85726         0.011822     -0.006970     -0.000873
     13.37429      6.52246     17.85616         0.019083      0.007130     -0.012936
     13.39837     15.55208      8.79503         0.016139     -0.017610     -0.012600
     13.33317     15.48856     17.78417         0.003574     -0.002800     -0.014912
      0.15968      0.17496      0.15109        -0.013921      0.000440      0.012947
      0.10098      0.10193      9.14164        -0.002968     -0.000597     -0.018694
      0.11701      9.13984      0.07463        -0.000291     -0.001748     -0.004627
      0.06509      9.07801      9.08354         0.000032     -0.005928      0.000081
      9.15014      0.13069      0.08170        -0.008073     -0.003785     -0.017317
      9.10738      0.06738      9.09946        -0.028402      0.013753     -0.001078
      9.11430      9.10394      0.02932        -0.021380      0.005092     -0.007502
      9.06558      9.04349      9.01972        -0.027170     -0.012949     -0.001790
      4.42019      4.42304      4.44319         0.005938      0.011025      0.017014
      4.39099      4.34959     13.45815         0.019813      0.006664     -0.022442
      4.39718     13.38596      4.37970        -0.000978      0.003955      0.003692
      4.33992     13.32069     13.38657         0.007891     -0.010022     -0.001503
     13.45388      4.37971      4.39505         0.008505     -0.016143     -0.000631
     13.37755      4.31398     13.40149        -0.008406      0.007153     -0.003705
     13.39697     13.34565      4.32844         0.007024      0.000083      0.001406
     13.35009     13.27818     13.33413         0.004228      0.000364     -0.003437
      3.19193      3.18773      8.03562        -0.003397      0.003415      0.003662
      3.15831      3.12995     17.04169        -0.006662      0.005659      0.023910
      3.17030     12.17306      7.96958        -0.000678     -0.010672     -0.001456
      3.11913     12.09443     16.96780        -0.005368     -0.017866      0.016341
     12.22110      3.16252      7.98201        -0.024214      0.015588     -0.007474
     12.15505      3.08966     16.98468        -0.019291     -0.008677      0.020810
     12.17023     12.12021      7.90483        -0.014114     -0.001246      0.002358
     12.11535     12.05531     16.92276         0.029974     -0.045243      0.035619
      5.60164      5.64271      8.02013        -0.002904     -0.027539     -0.002732
      5.56380      5.58152     17.03299         0.005561      0.003405      0.002531
      5.56557     14.60871      7.95421         0.000302     -0.018532     -0.012320
      5.52600     14.54020     16.96419         0.012615     -0.022319      0.015904
     14.60845      5.60878      7.97676        -0.015315      0.008575     -0.014831
     14.55706      5.53819     16.97963        -0.022625     -0.000575      0.009035
     14.56647     14.56103      7.90894        -0.005839     -0.016992      0.000864
     14.51404     14.50172     16.90968        -0.002528     -0.011053      0.011016
      5.66850      3.25641      0.92718         0.004491      0.017039      0.012297
      5.59187      3.17458      9.94876        -0.001143      0.020093      0.007347
      5.63251     12.21947      0.86402        -0.001059     -0.004388      0.013100
      5.55252     12.15551      9.89148        -0.025815      0.021493      0.014042
     14.66070      3.21658      0.88098        -0.004178      0.004665      0.013816
     14.60799      3.15252      9.88387        -0.013984      0.010021     -0.013196
     14.61964     12.18550      0.81698        -0.028994     -0.003638      0.008780
     14.56808     12.11006      9.81583        -0.021201     -0.009483      0.001392
      3.26562      5.74004      0.78827        -0.011037      0.019465     -0.002574
      3.20709      5.67782      9.78365         0.002871      0.001268     -0.002924
      3.22868     14.70021      0.71886        -0.012136     -0.006375     -0.003853
      3.17493     14.63968      9.72507        -0.014887      0.013539     -0.022358
     12.26145      5.70008      0.73560         0.008397      0.019964      0.003209
     12.23184      5.64278      9.75536        -0.001514      0.010021     -0.006142
     12.22408     14.66449      0.67260        -0.014642      0.017939     -0.002670
     12.19308     14.59581      9.68448        -0.013537     -0.019032     -0.017784
      8.03450      3.31213      3.16590         0.009954      0.004318      0.006806
      8.00052      3.21554     12.16876        -0.001335     -0.012846     -0.020044
      8.00745     12.26075      3.09921         0.033164     -0.042551      0.030622
      7.95084     12.18918     12.09417         0.012473     -0.005716     -0.010635
     17.04152      3.24293      3.10616         0.005931     -0.012071     -0.008747
     16.97933      3.18321     12.11202        -0.002424      0.006240     -0.016569
     16.99278     12.21889      3.03915         0.004599     -0.002327     -0.015088
     16.94810     12.14283     12.04322         0.009371     -0.011867     -0.011446
      7.98737      5.58092      5.61087        -0.016314      0.024680     -0.020418
      7.97312      5.49218     14.66010         0.002231      0.010374     -0.009596
      7.94090     14.53574      5.54843        -0.007829      0.001282     -0.019732
      7.93067     14.45065     14.59057         0.000752      0.002338     -0.000516
     17.00989      5.51841      5.59886         0.018436      0.013877     -0.006327
     16.95713      5.44903     14.60723         0.007493      0.019160     -0.000149
     16.97165     14.48168      5.53514         0.003812      0.005059      0.000970
     16.92251     14.41629     14.53728        -0.012876     -0.010292      0.007695
      0.89109      5.58911      3.19758        -0.002949     -0.007774      0.006776
      0.83097      5.52195     12.20507         0.002856      0.000111      0.006155
      0.84499     14.55350      3.13227         0.007217     -0.015305      0.007362
      0.80168     14.48701     12.13240         0.007299     -0.026377      0.000075
      9.89552      5.54240      3.15127         0.003389     -0.017886      0.013193
      9.85025      5.48060     12.16164        -0.006951     -0.012201     -0.007679
      9.86199     14.49954      3.08911         0.015541     -0.023479      0.011511
      9.80009     14.44566     12.08763         0.002702     -0.021274      0.002159
      0.81855      3.25015      5.72808        -0.002934     -0.017299      0.006162
      0.76381      3.18055     14.73888         0.007010     -0.002757      0.008343
      0.77379     12.21549      5.66682        -0.012776     -0.015641      0.006106
      0.73511     12.14892     14.66657        -0.009576     -0.010739      0.010208
      9.87529      3.20577      5.63351        -0.002796      0.018080      0.002026
      9.77342      3.14204     14.68816        -0.003639     -0.011584     -0.001518
      9.83374     12.15877      5.57492         0.004047     -0.001464     -0.023124
      9.72768     12.11079     14.61954        -0.004693     -0.016953     -0.003045
      3.24345      7.97213      3.23442         0.000353      0.006191      0.010936
      3.18165      7.86548     12.24719         0.005299      0.003085      0.000606
      3.19878     16.89091      3.17458         0.007303     -0.004615      0.010149
      3.14682     16.86449     12.17861         0.018608     -0.009387     -0.014564
     12.23544      7.88390      3.19403         0.010501      0.009168      0.005826
     12.18676      7.87529     12.18481        -0.003683      0.016311     -0.004556
     12.20720     16.89014      3.11705         0.002302     -0.005519      0.014117
     12.14330     16.79226     12.12442        -0.014315     -0.001528      0.008588
      5.70488      8.01872      5.56733         0.022051      0.009848      0.011043
      5.65444      7.95052     14.58154         0.009151      0.011527      0.018030
      5.66422     16.98384      5.50162         0.023383      0.012566      0.017780
      5.61373     16.90159     14.50937         0.020950      0.004292      0.005327
     14.69486      7.97543      5.51687         0.013321      0.024323      0.019808
     14.64246      7.89986     14.51898        -0.018569      0.025975      0.019161
     14.66089     16.92922      5.44671         0.014240     -0.010652     -0.002444
     14.60711     16.87429     14.45735        -0.014438     -0.002126      0.023102
      3.23443      0.86926      5.67000        -0.012676      0.004418      0.002063
      3.18194      0.84356     14.68967         0.014258      0.006301      0.013330
      3.19537      9.88494      5.60883        -0.007728      0.006019     -0.002565
      3.14794      9.77402     14.61695        -0.002735     -0.000683      0.001545
     12.23278      0.86044      5.64067        -0.032809     -0.006825      0.003238
     12.18502      0.76523     14.63301        -0.008778     -0.000729      0.008088
     12.19646      9.79706      5.56379        -0.043793     -0.011623     -0.014383
     12.14493      9.77936     14.57064         0.007434     -0.002181      0.009930
      5.73255      0.82141      3.26424         0.002056      0.009340      0.010191
      5.68169      0.72653     12.26755         0.014767     -0.000626     -0.026364
      5.69470      9.78494      3.19178         0.007729     -0.000121      0.012330
      5.64707      9.71562     12.20501         0.000537     -0.007394     -0.008006
     14.72541      0.76908      3.21233        -0.009091     -0.004194     -0.004304
     14.67626      0.71305     12.22097        -0.036755      0.010576     -0.025292
     14.68159      9.75483      3.15551        -0.004340     -0.017014      0.018002
     14.63763      9.67044     12.14546        -0.017206      0.003516     -0.019240
      7.67173      7.72857      3.50074        -0.004732      0.030683      0.014118
      7.61599      7.63054     12.53697        -0.005622     -0.015404      0.002911
      7.61865     16.66838      3.44165        -0.008805      0.008254      0.024298
      7.57841     16.59139     12.46204         0.008112     -0.009075      0.002347
     16.64668      7.65546      3.47154        -0.015945      0.019621      0.006605
     16.60236      7.59282     12.47335         0.003809      0.005125     -0.003040
     16.61937     16.62524      3.39798         0.002075     -0.001394      0.013815
     16.56090     16.55338     12.41005        -0.011557     -0.019318      0.009929
      1.16971      1.18027      3.40717         0.006121      0.000498      0.003394
      1.10110      1.09473     12.37168        -0.018056     -0.007447     -0.008378
      1.11120     10.13326      3.29714        -0.013145     -0.018735     -0.021984
      1.07932     10.08291     12.34603         0.008601      0.001896     -0.002011
     10.14327      1.07876      3.28234        -0.051840     -0.056241     -0.027160
     10.11987      1.07201     12.36519        -0.002795      0.011884      0.005758
     10.13533     10.08677      3.26480        -0.000294     -0.023520      0.000655
     10.06432     10.02861     12.25183        -0.023943     -0.016113     -0.002869
      1.12107      7.73946      5.38808         0.004544     -0.001161      0.008935
      1.06240      7.68517     14.39652        -0.003337      0.022695      0.013329
      1.07819     16.71335      5.32427        -0.015614      0.006776      0.000654
      1.03405     16.63290     14.32801        -0.007826     -0.016180      0.011917
     10.11590      7.72173      5.35553         0.011331      0.063056     -0.000515
     10.07810      7.63526     14.34666         0.011801      0.006915      0.005404
     10.07935     16.66096      5.28691        -0.001423     -0.000939      0.010376
     10.02842     16.60707     14.27749        -0.012063     -0.003998      0.011868
      7.71284      1.09600      5.34170         0.010229      0.002588      0.004918
      7.65233      1.04332     14.33023        -0.006123      0.010990     -0.009264
      7.67480     10.07440      5.27128         0.018089      0.025327     -0.020891
      7.61720     10.01467     14.26876        -0.007244      0.006153     -0.006157
     16.69213      1.07335      5.27653        -0.004777      0.010692     -0.013591
     16.64362      1.00352     14.28385        -0.004383      0.016112      0.014383
     16.65234     10.04286      5.21585        -0.016505     -0.018278     -0.009660
     16.60032      9.97810     14.21123        -0.015330     -0.001632      0.002649
      3.56911      7.59745      7.68147         0.023126     -0.030630     -0.031638
      3.51815      7.53333     16.68909         0.005317     -0.010661     -0.007946
      3.52898     16.55096      7.60784         0.015732     -0.013137     -0.032688
      3.48283     16.48873     16.62284         0.009151     -0.021407     -0.009447
     12.57653      7.56320      7.64002         0.013923      0.004690     -0.020668
     12.51659      7.49077     16.64149         0.017754     -0.023910     -0.004965
     12.54123     16.51341      7.57494         0.000752     -0.017651     -0.012808
     12.47593     16.45741     16.56997        -0.002937     -0.018841      0.001272
      3.34326      1.16026      1.18174         0.000117     -0.019406     -0.000780
      3.28708      1.06594     10.17893         0.001320     -0.021349     -0.031128
      3.30971     10.12377      1.11056        -0.009270     -0.020025     -0.011058
      3.25094     10.05860     10.11332        -0.011852     -0.030098     -0.020378
     12.34863      1.11352      1.12289        -0.013481     -0.028186     -0.015530
     12.28879      1.04692     10.12366        -0.007082     -0.024221     -0.032006
     12.29907     10.08781      1.06258        -0.029075     -0.032775     -0.011448
     12.24987     10.01321     10.05021        -0.019911     -0.022147     -0.038535
      5.39274      1.11102      7.79350        -0.004276      0.024530     -0.013333
      5.36155      1.04442     16.80740         0.008129      0.027561      0.018403
      5.37166     10.08907      7.73846        -0.005703     -0.000768     -0.006889
      5.31901     10.02130     16.72788        -0.007421      0.025153      0.001233
     14.41133      1.07634      7.75433        -0.014626      0.011512     -0.014382
     14.35048      1.01380     16.74179        -0.012997      0.033456      0.011180
     14.36243     10.05776      7.66723        -0.022524      0.007556     -0.041055
     14.32253      9.97263     16.69404        -0.009769      0.036350      0.023358
      5.36937      7.69913      1.06855        -0.009237      0.005629      0.005924
      5.32983      7.63924     10.05412         0.014204     -0.007874     -0.011513
      5.33964     16.66464      0.99091         0.006384      0.006641      0.009761
      5.28215     16.58833     10.00185         0.013207     -0.007039     -0.027887
     14.37645      7.66159      1.01051        -0.033828      0.004878      0.002406
     14.32281      7.60596     10.01287        -0.004154      0.004070     -0.005997
     14.32897     16.62136      0.94984        -0.013273     -0.008317     -0.003212
     14.29149     16.56359      9.94113         0.010236      0.001869     -0.007998
      7.72532      3.48196      7.66835        -0.000425     -0.013232      0.014465
      7.68472      3.45001     16.64243        -0.012619      0.011826      0.012041
      7.68167     12.44342      7.60144         0.023363     -0.011294     -0.003040
      7.64410     12.41665     16.57800        -0.007398     -0.000356      0.010909
     16.71940      3.47896      7.58664        -0.015052      0.005390     -0.000268
     16.66994      3.41164     16.59219        -0.022024      0.020361      0.023888
     16.67844     12.44581      7.52243        -0.006805     -0.003246     -0.004104
     16.63420     12.37579     16.52308        -0.009944      0.004543      0.006065
      1.13522      3.44381      1.22457         0.002702      0.006043      0.002464
      1.07298      3.37951     10.21750         0.005142      0.013051     -0.013891
      1.09153     12.41468      1.14787        -0.008797     -0.008383      0.006352
      1.04280     12.34280     10.15623        -0.002327     -0.004238     -0.000623
     10.12637      3.40576      1.16420        -0.006732      0.001180      0.002699
     10.07999      3.33364     10.17950        -0.008480      0.009845     -0.016851
     10.09258     12.36593      1.10592        -0.019897     -0.009185      0.014865
     10.02738     12.30080     10.09575         0.000422      0.011296     -0.014500
      7.88297      5.38695      1.14267         0.015659      0.007282      0.005906
      7.85161      5.31548     10.14443         0.003033     -0.001627      0.002430
      7.84527     14.34699      1.08400         0.009605      0.006746      0.004775
      7.81052     14.27792     10.06862         0.012222      0.000205     -0.006680
     16.86943      5.34177      1.09945         0.012065      0.005524      0.010495
     16.81391      5.27318     10.09671         0.015536      0.009836      0.004853
     16.82835     14.30637      1.02710         0.001760     -0.015363     -0.007363
     16.77777     14.23677     10.03240        -0.004788     -0.014270     -0.010000
      1.06793      5.34124      7.70420         0.014381      0.008101     -0.023276
      1.02241      5.27067     16.70969         0.011369      0.004808     -0.004865
      1.03139     14.30422      7.64260         0.006341     -0.006039     -0.014160
      0.98480     14.23862     16.63856         0.015247     -0.015222     -0.003328
     10.09835      5.34461      7.68544        -0.009945      0.023350      0.016540
     10.02216      5.23573     16.65709         0.010668     -0.007943     -0.012941
     10.04968     14.30706      7.62234         0.006817      0.005087      0.007823
      9.98204     14.19639     16.59351         0.019641     -0.013598      0.008722
      8.92717      4.40380      6.64132        -0.027466     -0.002045      0.012385
      8.88264     13.36321      6.58058        -0.009043      0.003312     -0.008428
 -----------------------------------------------------------------------------------
    total drift:                               -0.078227     -0.047615     -0.175948


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2620.25018492 eV

  energy  without entropy=    -2620.16021722  energy(sigma->0) =    -2620.20520107
 
 d Force = 0.5598568E-03[ 0.467E-03, 0.653E-03]  d Energy = 0.6809838E-03-0.121E-03
 d Force = 0.2310876E+00[ 0.231E+00, 0.231E+00]  d Ewald  = 0.5134719E+00-0.282E+00


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


    POTLOK:  cpu time    0.9159: real time    0.9609


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time 6139.2777: real time 6307.8867
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.137   6.088   0.055   6.279
    2        0.138   6.090   0.056   6.283
    3        0.138   6.090   0.056   6.284
    4        0.137   6.088   0.055   6.279
    5        0.138   6.091   0.057   6.286
    6        0.137   6.088   0.055   6.280
    7        0.138   6.089   0.056   6.283
    8        0.139   6.091   0.057   6.287
    9        2.033   5.861   0.264   8.158
   10        2.032   5.860   0.262   8.154
   11        2.033   5.861   0.262   8.156
   12        2.033   5.861   0.264   8.157
   13        2.033   5.861   0.263   8.156
   14        2.033   5.861   0.263   8.158
   15        2.033   5.861   0.264   8.158
   16        2.033   5.861   0.263   8.157
   17        2.032   5.861   0.263   8.157
   18        2.033   5.862   0.265   8.160
   19        2.033   5.863   0.267   8.162
   20        2.033   5.862   0.265   8.159
   21        2.033   5.862   0.265   8.159
   22        2.033   5.861   0.264   8.158
   23        2.033   5.862   0.265   8.159
   24        2.033   5.862   0.266   8.161
   25        2.032   5.860   0.260   8.152
   26        2.032   5.861   0.263   8.157
   27        2.032   5.861   0.262   8.156
   28        2.032   5.861   0.262   8.155
   29        2.032   5.862   0.266   8.161
   30        2.032   5.861   0.263   8.157
   31        2.032   5.862   0.264   8.158
   32        2.033   5.862   0.264   8.159
   33        2.035   5.867   0.280   8.182
   34        2.035   5.866   0.279   8.181
   35        2.035   5.867   0.281   8.184
   36        2.036   5.867   0.281   8.184
   37        2.036   5.867   0.282   8.185
   38        2.036   5.867   0.283   8.186
   39        2.036   5.867   0.283   8.187
   40        2.036   5.867   0.281   8.183
   41        2.035   5.866   0.283   8.184
   42        2.036   5.867   0.289   8.193
   43        2.036   5.868   0.290   8.194
   44        2.035   5.867   0.284   8.186
   45        2.036   5.868   0.292   8.197
   46        2.035   5.867   0.283   8.185
   47        2.035   5.868   0.288   8.191
   48        2.036   5.868   0.290   8.194
   49        2.036   5.867   0.285   8.189
   50        2.036   5.867   0.287   8.191
   51        2.037   5.868   0.292   8.197
   52        2.036   5.867   0.283   8.185
   53        2.037   5.868   0.291   8.195
   54        2.036   5.867   0.284   8.187
   55        2.036   5.867   0.283   8.186
   56        2.037   5.868   0.292   8.197
   57        2.037   5.867   0.291   8.196
   58        2.036   5.867   0.286   8.189
   59        2.037   5.867   0.289   8.193
   60        2.037   5.868   0.293   8.198
   61        2.037   5.868   0.291   8.196
   62        2.037   5.868   0.292   8.196
   63        2.038   5.869   0.296   8.203
   64        2.037   5.867   0.288   8.192
   65        0.330   6.407   5.829  12.566
   66        0.329   6.404   5.825  12.558
   67        0.331   6.408   5.828  12.566
   68        0.330   6.406   5.829  12.564
   69        0.330   6.407   5.828  12.565
   70        0.321   6.392   5.854  12.567
   71        0.330   6.407   5.830  12.568
   72        0.322   6.395   5.855  12.572
   73        0.316   6.381   5.837  12.534
   74        0.330   6.407   5.820  12.557
   75        0.323   6.396   5.849  12.568
   76        0.328   6.403   5.802  12.533
   77        0.330   6.409   5.822  12.561
   78        0.329   6.403   5.799  12.531
   79        0.328   6.403   5.802  12.534
   80        0.330   6.409   5.822  12.561
   81        0.324   6.400   5.846  12.571
   82        0.331   6.411   5.825  12.567
   83        0.331   6.411   5.825  12.567
   84        0.331   6.411   5.825  12.567
   85        0.332   6.413   5.832  12.577
   86        0.335   6.419   5.854  12.608
   87        0.335   6.419   5.855  12.609
   88        0.333   6.414   5.831  12.578
   89        0.336   6.421   5.859  12.616
   90        0.333   6.414   5.832  12.579
   91        0.333   6.414   5.836  12.583
   92        0.336   6.420   5.855  12.610
   93        0.331   6.409   5.852  12.592
   94        0.330   6.407   5.855  12.592
   95        0.327   6.402   5.866  12.595
   96        0.331   6.408   5.856  12.595
   97        0.330   6.407   5.800  12.537
   98        0.319   6.386   5.826  12.531
   99        0.330   6.408   5.800  12.539
  100        0.320   6.390   5.832  12.543
  101        0.331   6.409   5.801  12.541
  102        0.330   6.407   5.801  12.538
  103        0.330   6.408   5.801  12.540
  104        0.330   6.408   5.801  12.540
  105        0.331   6.410   5.826  12.567
  106        0.326   6.403   5.842  12.571
  107        0.331   6.411   5.826  12.568
  108        0.331   6.411   5.826  12.569
  109        0.329   6.404   5.827  12.560
  110        0.323   6.392   5.801  12.516
  111        0.324   6.394   5.801  12.519
  112        0.328   6.403   5.826  12.558
  113        0.323   6.393   5.804  12.521
  114        0.329   6.405   5.829  12.563
  115        0.329   6.405   5.828  12.562
  116        0.324   6.395   5.802  12.521
  117        0.331   6.408   5.857  12.597
  118        0.329   6.404   5.852  12.586
  119        0.332   6.409   5.852  12.592
  120        0.330   6.406   5.860  12.596
  121        0.332   6.410   5.852  12.595
  122        0.331   6.409   5.859  12.599
  123        0.331   6.408   5.859  12.598
  124        0.332   6.410   5.854  12.596
  125        0.332   6.413   5.868  12.614
  126        0.332   6.413   5.867  12.612
  127        0.333   6.414   5.869  12.616
  128        0.332   6.413   5.872  12.617
  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   0.799
  132        0.353   0.446   0.000   0.800
  133        0.353   0.446   0.000   0.800
  134        0.353   0.447   0.000   0.800
  135        0.353   0.447   0.000   0.800
  136        0.353   0.447   0.000   0.800
  137        0.351   0.439   0.000   0.789
  138        0.350   0.438   0.000   0.788
  139        0.351   0.439   0.000   0.790
  140        0.350   0.438   0.000   0.789
  141        0.350   0.438   0.000   0.788
  142        0.350   0.437   0.000   0.787
  143        0.351   0.439   0.000   0.789
  144        0.351   0.439   0.000   0.790
  145        0.353   0.445   0.000   0.798
  146        0.353   0.446   0.000   0.799
  147        0.353   0.445   0.000   0.798
  148        0.353   0.446   0.000   0.799
  149        0.353   0.446   0.000   0.799
  150        0.353   0.445   0.000   0.798
  151        0.353   0.444   0.000   0.797
  152        0.353   0.446   0.000   0.799
  153        0.353   0.445   0.000   0.798
  154        0.353   0.447   0.000   0.800
  155        0.353   0.447   0.000   0.800
  156        0.353   0.446   0.000   0.800
  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   3.414   0.000   4.962
  161        1.548   3.415   0.000   4.963
  162        1.548   3.414   0.000   4.962
  163        1.548   3.416   0.000   4.964
  164        1.548   3.415   0.000   4.963
  165        1.548   3.417   0.000   4.965
  166        1.548   3.417   0.000   4.966
  167        1.553   3.427   0.000   4.979
  168        1.553   3.425   0.000   4.978
  169        1.553   3.429   0.000   4.982
  170        1.553   3.427   0.000   4.980
  171        1.553   3.430   0.000   4.983
  172        1.553   3.427   0.000   4.980
  173        1.553   3.430   0.000   4.983
  174        1.553   3.428   0.000   4.981
  175        1.570   3.445   0.000   5.014
  176        1.571   3.446   0.000   5.017
  177        1.570   3.446   0.000   5.016
  178        1.570   3.447   0.000   5.017
  179        1.570   3.447   0.000   5.016
  180        1.570   3.447   0.000   5.017
  181        1.569   3.448   0.000   5.018
  182        1.571   3.446   0.000   5.017
  183        1.557   3.518   0.000   5.075
  184        1.558   3.521   0.000   5.078
  185        1.557   3.520   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   3.522   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   3.452   0.000   5.013
  192        1.561   3.447   0.000   5.008
  193        1.562   3.451   0.000   5.013
  194        1.562   3.451   0.000   5.012
  195        1.562   3.451   0.000   5.013
  196        1.562   3.450   0.000   5.012
  197        1.562   3.452   0.000   5.014
  198        1.562   3.450   0.000   5.011
  199        1.556   3.517   0.000   5.074
  200        1.556   3.514   0.000   5.070
  201        1.557   3.517   0.000   5.074
  202        1.556   3.516   0.000   5.072
  203        1.557   3.517   0.000   5.074
  204        1.556   3.516   0.000   5.073
  205        1.556   3.517   0.000   5.073
  206        1.557   3.517   0.000   5.073
  207        1.558   3.520   0.000   5.077
  208        1.557   3.518   0.000   5.076
  209        1.558   3.518   0.000   5.076
  210        1.558   3.521   0.000   5.079
  211        1.558   3.521   0.000   5.079
  212        1.558   3.521   0.000   5.079
  213        1.558   3.522   0.000   5.081
  214        1.558   3.520   0.000   5.078
  215        1.570   3.475   0.000   5.045
  216        1.557   3.519   0.000   5.077
  217        1.570   3.476   0.000   5.046
  218        1.557   3.521   0.000   5.079
  219        1.557   3.521   0.000   5.079
  220        1.557   3.522   0.000   5.079
  221        1.557   3.523   0.000   5.080
  222        1.557   3.521   0.000   5.078
  223        1.556   3.516   0.000   5.072
  224        1.556   3.515   0.000   5.071
  225        1.556   3.516   0.000   5.073
  226        1.556   3.515   0.000   5.071
  227        1.556   3.514   0.000   5.070
  228        1.556   3.514   0.000   5.070
  229        1.556   3.514   0.000   5.070
  230        1.556   3.515   0.000   5.071
  231        1.556   3.517   0.000   5.073
  232        1.557   3.518   0.000   5.074
  233        1.557   3.518   0.000   5.075
  234        1.556   3.517   0.000   5.073
  235        1.569   3.475   0.000   5.044
  236        1.556   3.516   0.000   5.072
  237        1.569   3.476   0.000   5.045
  238        1.557   3.518   0.000   5.074
  239        1.570   3.446   0.000   5.016
  240        1.563   3.453   0.000   5.016
  241        1.563   3.453   0.000   5.017
  242        1.571   3.446   0.000   5.017
  243        1.563   3.454   0.000   5.017
  244        1.571   3.447   0.000   5.018
  245        1.570   3.447   0.000   5.018
  246        1.563   3.455   0.000   5.018
  247        1.557   3.524   0.000   5.081
  248        1.557   3.523   0.000   5.080
  249        1.557   3.525   0.000   5.082
  250        1.557   3.523   0.000   5.080
  251        1.558   3.524   0.000   5.082
  252        1.557   3.522   0.000   5.079
  253        1.557   3.524   0.000   5.081
  254        1.557   3.523   0.000   5.080
  255        1.567   3.445   0.000   5.013
  256        1.561   3.451   0.000   5.013
  257        1.561   3.452   0.000   5.014
  258        1.567   3.444   0.000   5.012
  259        1.561   3.453   0.000   5.014
  260        1.567   3.445   0.000   5.012
  261        1.567   3.448   0.000   5.015
  262        1.561   3.452   0.000   5.014
  263        1.556   3.518   0.000   5.074
  264        1.556   3.517   0.000   5.073
  265        1.556   3.518   0.000   5.075
  266        1.556   3.518   0.000   5.074
  267        1.557   3.517   0.000   5.073
  268        1.557   3.518   0.000   5.075
  269        1.557   3.518   0.000   5.075
  270        1.557   3.518   0.000   5.074
  271        1.557   3.523   0.000   5.080
  272        1.557   3.523   0.000   5.079
  273        1.557   3.521   0.000   5.078
  274        1.557   3.523   0.000   5.080
  275        1.557   3.522   0.000   5.079
  276        1.557   3.523   0.000   5.080
  277        1.557   3.523   0.000   5.079
  278        1.557   3.522   0.000   5.079
  279        1.562   3.448   0.000   5.010
  280        1.557   3.454   0.000   5.011
  281        1.557   3.454   0.000   5.011
  282        1.562   3.448   0.000   5.010
  283        1.557   3.455   0.000   5.012
  284        1.562   3.449   0.000   5.011
  285        1.563   3.450   0.000   5.013
  286        1.557   3.456   0.000   5.013
  287        1.568   3.439   0.000   5.007
  288        1.568   3.439   0.000   5.007
  289        1.568   3.439   0.000   5.007
  290        1.568   3.440   0.000   5.008
  291        1.567   3.439   0.000   5.006
  292        1.568   3.440   0.000   5.008
  293        1.567   3.439   0.000   5.006
  294        1.568   3.440   0.000   5.008
  295        1.556   3.511   0.000   5.067
  296        1.557   3.512   0.000   5.069
  297        1.556   3.511   0.000   5.067
  298        1.557   3.513   0.000   5.070
  299        1.557   3.512   0.000   5.069
  300        1.557   3.513   0.000   5.070
  301        1.557   3.512   0.000   5.069
  302        1.557   3.513   0.000   5.070
  303        1.557   3.521   0.000   5.078
  304        1.557   3.522   0.000   5.079
  305        1.557   3.521   0.000   5.077
  306        1.557   3.523   0.000   5.080
  307        1.557   3.525   0.000   5.082
  308        1.557   3.523   0.000   5.081
  309        1.557   3.526   0.000   5.083
  310        1.557   3.522   0.000   5.079
  311        1.557   3.453   0.000   5.009
  312        1.557   3.451   0.000   5.007
  313        1.557   3.451   0.000   5.008
  314        1.557   3.453   0.000   5.009
  315        1.557   3.452   0.000   5.009
  316        1.557   3.453   0.000   5.009
  317        1.557   3.454   0.000   5.011
  318        1.557   3.452   0.000   5.008
  319        1.568   3.444   0.000   5.012
  320        1.569   3.441   0.000   5.010
  321        1.568   3.446   0.000   5.014
  322        1.568   3.441   0.000   5.010
  323        1.569   3.441   0.000   5.010
  324        1.568   3.441   0.000   5.010
  325        1.568   3.442   0.000   5.010
  326        1.569   3.442   0.000   5.011
  327        1.557   3.512   0.000   5.069
  328        1.557   3.510   0.000   5.067
  329        1.557   3.513   0.000   5.070
  330        1.557   3.510   0.000   5.067
  331        1.557   3.512   0.000   5.069
  332        1.557   3.513   0.000   5.070
  333        1.557   3.512   0.000   5.069
  334        1.557   3.514   0.000   5.071
  335        1.569   3.477   0.000   5.046
  336        1.557   3.522   0.000   5.080
  337        1.570   3.480   0.000   5.050
  338        1.557   3.522   0.000   5.080
  339        1.557   3.523   0.000   5.080
  340        1.557   3.522   0.000   5.079
  341        1.557   3.523   0.000   5.080
  342        1.557   3.523   0.000   5.080
  343        1.552   3.512   0.000   5.063
  344        1.552   3.510   0.000   5.062
  345        1.552   3.512   0.000   5.064
  346        1.552   3.512   0.000   5.063
  347        1.552   3.511   0.000   5.062
  348        1.551   3.511   0.000   5.062
  349        1.552   3.513   0.000   5.065
  350        1.552   3.513   0.000   5.065
  351        1.557   3.510   0.000   5.067
  352        1.556   3.507   0.000   5.064
  353        1.557   3.510   0.000   5.067
  354        1.557   3.511   0.000   5.068
  355        1.557   3.510   0.000   5.067
  356        1.557   3.509   0.000   5.067
  357        1.557   3.510   0.000   5.068
  358        1.557   3.509   0.000   5.067
  359        1.557   3.512   0.000   5.069
  360        1.557   3.513   0.000   5.070
  361        1.557   3.513   0.000   5.070
  362        1.557   3.512   0.000   5.069
  363        1.569   3.470   0.000   5.039
  364        1.557   3.512   0.000   5.069
  365        1.569   3.470   0.000   5.040
  366        1.557   3.513   0.000   5.070
  367        2.262   6.289   2.006  10.557
  368        2.262   6.290   2.009  10.561
--------------------------------------------------
tot        475.4901538.307 393.3212407.118
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.001  -0.002  -0.001  -0.004
    2        0.001   0.001   0.001   0.002
    3        0.001   0.001   0.001   0.002
    4       -0.001  -0.002  -0.001  -0.004
    5        0.001   0.001   0.001   0.002
    6       -0.002  -0.002  -0.001  -0.004
    7       -0.001  -0.002  -0.001  -0.004
    8        0.001   0.001   0.001   0.002
    9       -0.001  -0.001  -0.003  -0.004
   10       -0.002  -0.002  -0.011  -0.014
   11       -0.002  -0.002  -0.011  -0.014
   12       -0.000  -0.000  -0.002  -0.003
   13       -0.002  -0.002  -0.011  -0.015
   14       -0.000  -0.001  -0.002  -0.003
   15       -0.000  -0.000  -0.002  -0.003
   16       -0.002  -0.002  -0.011  -0.015
   17        0.000   0.000   0.001   0.001
   18       -0.000  -0.000  -0.002  -0.002
   19        0.000   0.000   0.001   0.001
   20       -0.000  -0.000  -0.002  -0.002
   21       -0.000  -0.000  -0.002  -0.002
   22       -0.000  -0.000  -0.002  -0.002
   23       -0.000  -0.000  -0.002  -0.002
   24       -0.000  -0.000  -0.002  -0.002
   25        0.001   0.001   0.008   0.010
   26        0.001   0.001   0.008   0.010
   27        0.001   0.001   0.008   0.010
   28        0.001   0.001   0.008   0.010
   29        0.001   0.001   0.007   0.009
   30        0.001   0.001   0.008   0.010
   31        0.001   0.001   0.005   0.007
   32        0.001   0.001   0.008   0.010
   33        0.000   0.000   0.001   0.002
   34       -0.001  -0.001  -0.004  -0.005
   35       -0.000  -0.001  -0.003  -0.004
   36        0.001   0.001   0.004   0.005
   37       -0.001  -0.001  -0.004  -0.005
   38        0.001   0.001   0.004   0.005
   39        0.001   0.001   0.004   0.005
   40       -0.001  -0.001  -0.004  -0.005
   41        0.001   0.001   0.004   0.005
   42        0.002   0.002   0.013   0.017
   43        0.002   0.002   0.013   0.017
   44        0.001   0.001   0.004   0.005
   45        0.001   0.002   0.013   0.016
   46        0.001   0.001   0.004   0.005
   47        0.000   0.001   0.003   0.004
   48        0.002   0.002   0.013   0.017
   49       -0.000  -0.000  -0.001  -0.001
   50       -0.000  -0.000  -0.003  -0.003
   51       -0.000  -0.000  -0.002  -0.003
   52       -0.000  -0.000  -0.001  -0.001
   53       -0.000  -0.000  -0.003  -0.004
   54       -0.000  -0.000  -0.001  -0.001
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.001  -0.000  -0.003  -0.004
   57       -0.001  -0.002  -0.009  -0.012
   58       -0.001  -0.001  -0.009  -0.011
   59       -0.001  -0.002  -0.010  -0.012
   60       -0.001  -0.001  -0.009  -0.012
   61       -0.001  -0.002  -0.009  -0.012
   62       -0.001  -0.002  -0.009  -0.012
   63       -0.001  -0.002  -0.009  -0.012
   64       -0.001  -0.002  -0.009  -0.012
   65        0.014   0.070   3.713   3.796
   66        0.014   0.069   3.720   3.804
   67        0.014   0.070   3.715   3.799
   68        0.014   0.070   3.716   3.799
   69        0.014   0.070   3.716   3.799
   70        0.016   0.066   3.648   3.730
   71        0.014   0.070   3.712   3.796
   72        0.016   0.067   3.646   3.728
   73        0.019   0.071   3.725   3.816
   74        0.015   0.071   3.739   3.825
   75        0.017   0.068   3.665   3.749
   76        0.017   0.076   3.814   3.907
   77        0.015   0.071   3.736   3.822
   78        0.017   0.076   3.819   3.912
   79        0.017   0.076   3.814   3.907
   80        0.015   0.071   3.737   3.823
   81        0.016   0.068   3.674   3.758
   82        0.014   0.070   3.730   3.814
   83        0.014   0.070   3.731   3.815
   84        0.014   0.071   3.731   3.815
   85        0.016   0.073   3.721   3.810
   86        0.012   0.066   3.627   3.705
   87        0.012   0.066   3.630   3.708
   88        0.016   0.073   3.721   3.809
   89        0.012   0.066   3.620   3.698
   90        0.016   0.073   3.718   3.807
   91        0.015   0.073   3.710   3.798
   92        0.012   0.066   3.625   3.703
   93        0.015   0.068   3.620   3.703
   94        0.015   0.068   3.613   3.696
   95        0.016   0.066   3.570   3.652
   96        0.015   0.068   3.610   3.693
   97       -0.017  -0.078  -3.821  -3.917
   98       -0.020  -0.073  -3.746  -3.839
   99       -0.017  -0.078  -3.822  -3.918
  100       -0.019  -0.074  -3.740  -3.833
  101       -0.017  -0.078  -3.822  -3.918
  102       -0.017  -0.078  -3.821  -3.916
  103       -0.017  -0.078  -3.821  -3.916
  104       -0.017  -0.078  -3.822  -3.917
  105       -0.014  -0.070  -3.725  -3.809
  106       -0.016  -0.068  -3.686  -3.771
  107       -0.014  -0.070  -3.725  -3.809
  108       -0.014  -0.070  -3.724  -3.808
  109       -0.015  -0.070  -3.718  -3.803
  110       -0.019  -0.076  -3.811  -3.906
  111       -0.019  -0.077  -3.813  -3.909
  112       -0.015  -0.070  -3.715  -3.800
  113       -0.019  -0.076  -3.806  -3.901
  114       -0.015  -0.070  -3.713  -3.798
  115       -0.015  -0.071  -3.715  -3.801
  116       -0.019  -0.077  -3.812  -3.907
  117       -0.015  -0.067  -3.605  -3.688
  118       -0.015  -0.067  -3.620  -3.703
  119       -0.015  -0.068  -3.627  -3.710
  120       -0.015  -0.067  -3.595  -3.677
  121       -0.015  -0.068  -3.625  -3.709
  122       -0.015  -0.067  -3.598  -3.680
  123       -0.015  -0.067  -3.601  -3.683
  124       -0.015  -0.068  -3.617  -3.700
  125       -0.012  -0.063  -3.551  -3.627
  126       -0.012  -0.063  -3.553  -3.628
  127       -0.012  -0.063  -3.551  -3.627
  128       -0.013  -0.063  -3.534  -3.610
  129        0.003   0.005   0.000   0.008
  130       -0.000  -0.000   0.000  -0.000
  131       -0.001  -0.001   0.000  -0.002
  132        0.003   0.006   0.000   0.009
  133       -0.000  -0.000   0.000  -0.001
  134        0.003   0.006   0.000   0.009
  135        0.003   0.006   0.000   0.009
  136       -0.000  -0.000   0.000  -0.001
  137       -0.000  -0.001   0.000  -0.001
  138        0.003   0.005   0.000   0.008
  139        0.003   0.005   0.000   0.008
  140       -0.000  -0.001   0.000  -0.001
  141        0.003   0.005   0.000   0.008
  142       -0.000  -0.000   0.000  -0.001
  143       -0.000  -0.001   0.000  -0.001
  144        0.003   0.005   0.000   0.008
  145       -0.000  -0.000   0.000  -0.001
  146        0.003   0.006   0.000   0.009
  147       -0.000  -0.000   0.000  -0.001
  148        0.003   0.006   0.000   0.009
  149        0.003   0.006   0.000   0.009
  150       -0.000  -0.000   0.000  -0.001
  151        0.001   0.001   0.000   0.001
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.001   0.000   0.001
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.001   0.000  -0.001
  160        0.000   0.001   0.000   0.001
  161        0.000   0.001   0.000   0.001
  162       -0.000  -0.001   0.000  -0.001
  163        0.000   0.000   0.000   0.001
  164       -0.000  -0.001   0.000  -0.001
  165       -0.000  -0.001   0.000  -0.001
  166        0.000   0.001   0.000   0.001
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.014   0.000   0.014
  176       -0.000   0.013   0.000   0.013
  177        0.000   0.020   0.000   0.020
  178       -0.000   0.007   0.000   0.007
  179       -0.000   0.017   0.000   0.017
  180       -0.000   0.010   0.000   0.009
  181       -0.001   0.011   0.000   0.011
  182       -0.000   0.019   0.000   0.019
  183       -0.006  -0.160   0.000  -0.167
  184       -0.007  -0.170   0.000  -0.177
  185       -0.006  -0.161   0.000  -0.167
  186       -0.007  -0.170   0.000  -0.177
  187       -0.007  -0.168   0.000  -0.175
  188       -0.007  -0.169   0.000  -0.176
  189       -0.007  -0.168   0.000  -0.175
  190       -0.007  -0.169   0.000  -0.176
  191       -0.012  -0.305   0.000  -0.317
  192       -0.012  -0.304   0.000  -0.316
  193       -0.013  -0.308   0.000  -0.321
  194       -0.012  -0.300   0.000  -0.312
  195       -0.013  -0.308   0.000  -0.321
  196       -0.012  -0.307   0.000  -0.319
  197       -0.012  -0.305   0.000  -0.317
  198       -0.012  -0.311   0.000  -0.323
  199        0.007   0.158   0.000   0.165
  200        0.007   0.160   0.000   0.167
  201        0.007   0.161   0.000   0.168
  202        0.007   0.158   0.000   0.165
  203        0.007   0.161   0.000   0.168
  204        0.006   0.156   0.000   0.162
  205        0.007   0.158   0.000   0.165
  206        0.006   0.160   0.000   0.166
  207        0.007   0.168   0.000   0.175
  208        0.007   0.164   0.000   0.170
  209        0.006   0.165   0.000   0.171
  210        0.007   0.173   0.000   0.180
  211        0.007   0.165   0.000   0.172
  212        0.007   0.176   0.000   0.183
  213        0.007   0.175   0.000   0.182
  214        0.007   0.165   0.000   0.171
  215        0.006   0.096   0.000   0.102
  216       -0.006  -0.154   0.000  -0.160
  217       -0.006  -0.091   0.000  -0.096
  218        0.007   0.159   0.000   0.166
  219       -0.006  -0.152   0.000  -0.159
  220        0.007   0.158   0.000   0.165
  221        0.007   0.157   0.000   0.164
  222       -0.006  -0.153   0.000  -0.159
  223       -0.007  -0.154   0.000  -0.161
  224        0.006   0.150   0.000   0.156
  225        0.006   0.151   0.000   0.157
  226       -0.007  -0.154   0.000  -0.161
  227        0.006   0.157   0.000   0.163
  228       -0.007  -0.152   0.000  -0.159
  229       -0.007  -0.161   0.000  -0.167
  230        0.006   0.149   0.000   0.155
  231        0.006   0.152   0.000   0.159
  232        0.006   0.160   0.000   0.166
  233        0.006   0.158   0.000   0.164
  234        0.006   0.153   0.000   0.159
  235        0.006   0.091   0.000   0.097
  236        0.006   0.154   0.000   0.160
  237        0.006   0.090   0.000   0.096
  238        0.006   0.160   0.000   0.166
  239       -0.000  -0.006   0.000  -0.007
  240       -0.013  -0.320   0.000  -0.333
  241       -0.013  -0.319   0.000  -0.332
  242       -0.000  -0.004   0.000  -0.004
  243       -0.013  -0.318   0.000  -0.331
  244       -0.000  -0.005   0.000  -0.005
  245       -0.000  -0.006   0.000  -0.006
  246       -0.013  -0.319   0.000  -0.332
  247        0.007   0.154   0.000   0.161
  248        0.006   0.152   0.000   0.158
  249        0.006   0.148   0.000   0.154
  250        0.007   0.160   0.000   0.166
  251        0.006   0.155   0.000   0.161
  252        0.007   0.160   0.000   0.167
  253        0.007   0.160   0.000   0.167
  254        0.006   0.153   0.000   0.160
  255        0.000   0.008   0.000   0.008
  256        0.013   0.304   0.000   0.316
  257        0.012   0.303   0.000   0.316
  258        0.000   0.004   0.000   0.004
  259        0.012   0.292   0.000   0.304
  260        0.000   0.000   0.000   0.001
  261        0.000   0.004   0.000   0.004
  262        0.012   0.303   0.000   0.315
  263       -0.007  -0.159   0.000  -0.166
  264       -0.006  -0.151   0.000  -0.157
  265       -0.006  -0.148   0.000  -0.154
  266       -0.007  -0.161   0.000  -0.168
  267       -0.006  -0.151   0.000  -0.158
  268       -0.007  -0.163   0.000  -0.170
  269       -0.007  -0.161   0.000  -0.167
  270       -0.006  -0.154   0.000  -0.160
  271        0.007   0.160   0.000   0.166
  272       -0.006  -0.153   0.000  -0.159
  273       -0.006  -0.161   0.000  -0.167
  274        0.007   0.157   0.000   0.164
  275       -0.006  -0.154   0.000  -0.161
  276        0.007   0.159   0.000   0.166
  277        0.007   0.159   0.000   0.166
  278       -0.006  -0.155   0.000  -0.161
  279        0.001   0.023   0.000   0.024
  280        0.013   0.306   0.000   0.318
  281        0.013   0.305   0.000   0.318
  282        0.001   0.024   0.000   0.025
  283        0.012   0.295   0.000   0.306
  284        0.001   0.025   0.000   0.026
  285        0.000   0.028   0.000   0.028
  286        0.013   0.301   0.000   0.314
  287       -0.001  -0.009   0.000  -0.010
  288        0.000   0.014   0.000   0.014
  289        0.000   0.013   0.000   0.013
  290       -0.001  -0.006   0.000  -0.007
  291       -0.000   0.020   0.000   0.020
  292       -0.001  -0.012   0.000  -0.012
  293       -0.001  -0.041   0.000  -0.041
  294        0.000   0.016   0.000   0.016
  295        0.005   0.142   0.000   0.147
  296        0.006   0.157   0.000   0.164
  297        0.006   0.149   0.000   0.154
  298        0.006   0.159   0.000   0.166
  299        0.006   0.157   0.000   0.163
  300        0.006   0.161   0.000   0.167
  301        0.006   0.159   0.000   0.165
  302        0.006   0.157   0.000   0.163
  303        0.006   0.153   0.000   0.159
  304        0.006   0.147   0.000   0.153
  305        0.006   0.148   0.000   0.154
  306        0.006   0.152   0.000   0.158
  307        0.006   0.144   0.000   0.150
  308        0.006   0.151   0.000   0.157
  309        0.006   0.147   0.000   0.153
  310        0.006   0.147   0.000   0.153
  311       -0.012  -0.297   0.000  -0.309
  312       -0.012  -0.298   0.000  -0.310
  313       -0.012  -0.300   0.000  -0.312
  314       -0.012  -0.296   0.000  -0.308
  315       -0.012  -0.298   0.000  -0.310
  316       -0.012  -0.292   0.000  -0.304
  317       -0.012  -0.294   0.000  -0.306
  318       -0.012  -0.294   0.000  -0.306
  319        0.000   0.004   0.000   0.004
  320        0.001   0.012   0.000   0.013
  321        0.001   0.018   0.000   0.019
  322        0.000  -0.005   0.000  -0.005
  323        0.001   0.009   0.000   0.010
  324        0.000  -0.004   0.000  -0.004
  325        0.000  -0.003   0.000  -0.003
  326        0.001   0.013   0.000   0.014
  327       -0.006  -0.152   0.000  -0.158
  328       -0.007  -0.157   0.000  -0.164
  329       -0.007  -0.162   0.000  -0.168
  330       -0.006  -0.148   0.000  -0.154
  331       -0.006  -0.161   0.000  -0.168
  332       -0.006  -0.151   0.000  -0.157
  333       -0.006  -0.152   0.000  -0.158
  334       -0.007  -0.161   0.000  -0.167
  335       -0.006  -0.082   0.000  -0.088
  336       -0.007  -0.163   0.000  -0.170
  337       -0.006  -0.085   0.000  -0.091
  338       -0.006  -0.157   0.000  -0.163
  339       -0.007  -0.162   0.000  -0.169
  340       -0.006  -0.157   0.000  -0.163
  341       -0.006  -0.157   0.000  -0.163
  342       -0.007  -0.162   0.000  -0.169
  343        0.005   0.138   0.000   0.144
  344        0.006   0.150   0.000   0.156
  345        0.006   0.150   0.000   0.156
  346        0.005   0.138   0.000   0.143
  347        0.006   0.148   0.000   0.154
  348        0.005   0.138   0.000   0.143
  349        0.005   0.135   0.000   0.140
  350        0.006   0.150   0.000   0.156
  351       -0.007  -0.164   0.000  -0.171
  352       -0.006  -0.162   0.000  -0.168
  353       -0.007  -0.165   0.000  -0.172
  354       -0.006  -0.161   0.000  -0.167
  355       -0.007  -0.168   0.000  -0.175
  356       -0.007  -0.168   0.000  -0.174
  357       -0.007  -0.166   0.000  -0.172
  358       -0.007  -0.169   0.000  -0.176
  359        0.007   0.158   0.000   0.165
  360        0.007   0.160   0.000   0.166
  361        0.007   0.158   0.000   0.165
  362        0.007   0.159   0.000   0.166
  363        0.006   0.093   0.000   0.098
  364        0.007   0.159   0.000   0.166
  365        0.006   0.087   0.000   0.093
  366        0.007   0.159   0.000   0.166
  367        0.002   0.005   0.047   0.054
  368       -0.000  -0.000  -0.003  -0.003
--------------------------------------------------
tot         -0.001   0.014  -0.153  -0.140
 

 total amount of memory used by VASP MPI-rank0  1387852. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      34516. kBytes
   fftplans  :      12547. kBytes
   grid      :      41628. kBytes
   one-center:        311. kBytes
   wavefun   :    1268850. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):   236686.281
                            User time (sec):   235882.974
                          System time (sec):      803.309
                         Elapsed time (sec):   243508.052
  
                   Maximum memory used (kb):     2608716.
                   Average memory used (kb):           0.
  
                          Minor page faults:     42700971
                          Major page faults:            2
                 Voluntary context switches:    105964580
