Yi: Carbonate-fluoride defect in fluorapatite; American Mineralogist Supplementary Material, AM-13-060; MayJune 2013


     Program PWSCF v.4.2        starts on  4May2011 at 23:23:27 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on    32 processors
     R & G space division:  proc/pool =   32

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
Warning: card  &IONS ignored
Warning: card  / ignored
Warning: card ~ ignored
     file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized
     file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     Planes per process (thick) : nr3 =  84 npp =    3 ncplane = 14400
     Planes per process (smooth): nr3s=  56 npps=    2 ncplanes=  6400
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1     3    276    15318    2    111     3887     32      586
        2     3    276    15318    2    111     3889     32      586
        3     3    276    15318    2    111     3887     32      586
        4     3    276    15318    2    111     3887     32      586
        5     3    276    15318    2    111     3885     32      586
        6     3    276    15318    2    111     3885     32      586
        7     3    276    15318    2    111     3879     32      586
        8     3    277    15317    2    111     3879     32      586
        9     3    277    15317    2    111     3879     32      586
       10     3    277    15317    2    111     3877     32      586
       11     3    277    15317    2    111     3873     32      586
       12     3    277    15317    2    111     3875     32      586
       13     3    276    15318    2    111     3869     31      585
       14     3    276    15318    2    111     3869     31      585
       15     3    276    15318    2    111     3863     31      585
       16     3    276    15318    2    111     3863     31      585
       17     3    276    15318    2    111     3863     31      585
       18     3    276    15318    2    111     3861     31      585
       19     3    277    15317    2    111     3861     31      585
       20     3    277    15317    2    112     3874     31      585
       21     2    276    15316    2    112     3874     31      585
       22     2    276    15316    2    112     3880     32      586
       23     2    276    15316    2    112     3882     32      586
       24     2    276    15316    2    112     3880     32      586
       25     2    276    15316    1    112     3878     32      586
       26     2    276    15316    1    112     3884     32      586
       27     2    276    15316    1    111     3881     32      586
       28     2    276    15316    1    111     3879     32      586
       29     2    276    15316    1    111     3879     32      586
       30     2    276    15316    1    111     3879     32      586
       31     2    276    15316    1    111     3883     32      586
       32     2    276    15316    1    111     3883     32      586
     tot     84   8839   490145   56   3559   124067   1015    18743
 


     bravais-lattice index     =            4
     lattice parameter (a_0)   =      17.9200  a.u.
     unit-cell volume          =    3628.0731 (a.u.)^3
     number of atoms/cell      =           42
     number of atomic types    =            5
     number of electrons       =       288.00
     number of Kohn-Sham states=          144
     kinetic-energy cutoff     =      40.0000  Ry
     charge density cutoff     =     400.0000  Ry
     convergence threshold     =      1.0E-12
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     EXX-fraction              =        0.00

     celldm(1)=  17.920000  celldm(2)=   0.000000  celldm(3)=   0.728000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )  
               a(2) = ( -0.500000  0.866025  0.000000 )  
               a(3) = (  0.000000  0.000000  0.728000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  1.373626 )  


     PseudoPot. # 1 for Ca read from file Ca.pbe-nsp-van.UPF
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  845 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  6 coefficients,  rinner =    1.200   1.200   1.200
                                                       1.200   1.200

     PseudoPot. # 2 for P  read from file P.pbe-n-van.UPF
     Pseudo is Ultrasoft + core correction, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  903 points,  5 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.100   1.100   1.100
                                                       1.100   1.100

     PseudoPot. # 3 for O  read from file O.pbe-rrkjus.UPF
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1269 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 4 for F  read from file F.pbe-n-van.UPF
     Pseudo is Ultrasoft + core correction, Zval =  7.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  799 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   0
                l(4) =   1
                l(5) =   1
                l(6) =   1
     Q(r) pseudized with  6 coefficients,  rinner =    1.200   1.200   1.200


     PseudoPot. # 5 for C  read from file C.pbe-rrkjus.UPF
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Ca            10.00    40.07800     Ca( 1.00)
        P              5.00    30.97400     P ( 1.00)
        O              6.00    15.99940     O ( 1.00)
        F              7.00    18.99800     F ( 1.00)
        C              4.00    12.01070     C ( 1.00)

     No symmetry found

   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           C   tau(  1) = (   0.1977747   0.3653662   0.1284007  )
         2           Ca  tau(  2) = (   0.5075990   0.2833684  -0.0029731  )
         3           Ca  tau(  3) = (   0.4854796   0.2960039   0.3588150  )
         4           Ca  tau(  4) = (   0.0130171   0.5585889   0.3608834  )
         5           Ca  tau(  5) = (  -0.0056816   0.5814494   0.7243671  )
         6           Ca  tau(  6) = (   0.8895914   0.2221212   0.1908233  )
         7           Ca  tau(  7) = (   0.2498420   0.0063553   0.1761499  )
         8           Ca  tau(  8) = (   0.2532424   0.8626972   0.5452426  )
         9           Ca  tau(  9) = (   0.1199523   0.2093808   0.5500911  )
        10           Ca  tau( 10) = (   0.3842576   0.6569196   0.1785022  )
        11           Ca  tau( 11) = (  -0.3718060   0.6522019   0.5400171  )
        12           P   tau( 12) = (  -0.2898660   0.5485165   0.1780710  )
        13           P   tau( 13) = (   0.7843065   0.3198857   0.5478925  )
        14           P   tau( 14) = (   0.3833918   0.0244504   0.5369007  )
        15           P   tau( 15) = (   0.1144509   0.8397413   0.1832015  )
        16           P   tau( 16) = (   0.3299153   0.5232400   0.5458895  )
        17           O   tau( 17) = (   0.3098598   0.2956736   0.1633930  )
        18           O   tau( 18) = (   0.5839765   0.4438629   0.1748437  )
        19           O   tau( 19) = (  -0.0930260   0.4277399   0.5512845  )
        20           O   tau( 20) = (  -0.0944255   0.7286599   0.5318086  )
        21           O   tau( 21) = (   0.5778429   0.1333824   0.1861083  )
        22           O   tau( 22) = (   0.1778530   0.5842837   0.5456708  )
        23           O   tau( 23) = (   0.1839509   0.4985269   0.1610824  )
        24           O   tau( 24) = (  -0.1467953   0.4664207   0.1886957  )
        25           O   tau( 25) = (   0.6397159   0.4000063   0.5401114  )
        26           O   tau( 26) = (   0.5270179   0.1053896   0.5404775  )
        27           O   tau( 27) = (  -0.0255010   0.7514319   0.1855087  )
        28           O   tau( 28) = (   0.3262727   0.3582341   0.5542625  )
        29           O   tau( 29) = (   0.0981512   0.3064102   0.0550278  )
        30           O   tau( 30) = (  -0.3059160   0.6522207   0.3034863  )
        31           O   tau( 31) = (   0.7936908   0.2184067   0.4198275  )
        32           O   tau( 32) = (   0.2967733   0.0669321   0.6700494  )
        33           O   tau( 33) = (   0.1990168   0.7975007   0.0491497  )
        34           F   tau( 34) = (   0.0638457   0.3056884   0.3436877  )
        35           O   tau( 35) = (   0.4107373   0.5640344   0.4088828  )
        36           O   tau( 36) = (   0.7852033   0.2265584   0.6835264  )
        37           O   tau( 37) = (  -0.2835537   0.6413183   0.0427743  )
        38           O   tau( 38) = (   0.2072240   0.7936504   0.3105552  )
        39           O   tau( 39) = (   0.2979161   0.0801950   0.4074417  )
        40           O   tau( 40) = (   0.4160985   0.5828275   0.6715576  )
        41           F   tau( 41) = (   0.0046735   0.0094064   0.1748571  )
        42           F   tau( 42) = (   0.0004249  -0.0019814   0.5428392  )

     number of k points=     3
                       cart. coord. in units 2pi/a_0
        k(    1) = (  -0.5000000  -0.8660254  -0.6868132), wk =   0.6666667
        k(    2) = (   0.5000000  -0.8660254   0.6868132), wk =   0.6666667
        k(    3) = (  -1.0000000   0.0000000  -0.6868132), wk =   0.6666667

     G cutoff = 3253.6907  ( 490145 G-vectors)     FFT grid: (120,120, 84)
     G cutoff = 1301.4763  ( 124067 G-vectors)  smooth grid: ( 80, 80, 56)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         1.10 Mb     (    500, 144)
        NL pseudopotentials             3.61 Mb     (    500, 473)
        Each V/rho on FFT grid          0.66 Mb     (  43200)
        Each G-vector array             0.12 Mb     (  15318)
        G-vector shells                 0.05 Mb     (   6422)
     Largest temporary arrays     est. size (Mb)     dimensions
        Each subspace H/S matrix        0.32 Mb     (    144, 144)
        Each <psi_i|beta_j> matrix      1.04 Mb     (    473, 144)
        Arrays for rho mixing           5.27 Mb     (  43200,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.001687

     starting charge  287.94454, renormalised to  288.00000

     negative rho (up, down):  0.169E-02 0.000E+00
     Starting wfc are  228 atomic wfcs

     total cpu time spent up to now is      7.51 secs

     per-process dynamical memory:   153.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  2.3

     negative rho (up, down):  0.146E-02 0.000E+00

     total cpu time spent up to now is     12.74 secs

     total energy              =   -1728.82578739 Ry
     Harris-Foulkes estimate   =   -1734.98513051 Ry
     estimated scf accuracy    <       8.66442482 Ry

     iteration #  2     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  3.01E-03,  avg # of iterations =  4.5

     negative rho (up, down):  0.137E-02 0.000E+00

     total cpu time spent up to now is     20.42 secs

     total energy              =   -1732.29882442 Ry
     Harris-Foulkes estimate   =   -1733.98128212 Ry
     estimated scf accuracy    <       3.02029863 Ry

     iteration #  3     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.05E-03,  avg # of iterations =  4.0

     negative rho (up, down):  0.145E-02 0.000E+00

     total cpu time spent up to now is     27.39 secs

     total energy              =   -1733.40778959 Ry
     Harris-Foulkes estimate   =   -1733.74129418 Ry
     estimated scf accuracy    <       0.70899886 Ry

     iteration #  4     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.46E-04,  avg # of iterations =  3.8

     negative rho (up, down):  0.150E-02 0.000E+00

     total cpu time spent up to now is     34.04 secs

     total energy              =   -1733.53515624 Ry
     Harris-Foulkes estimate   =   -1733.60185815 Ry
     estimated scf accuracy    <       0.11287371 Ry

     iteration #  5     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  3.92E-05,  avg # of iterations =  5.2

     negative rho (up, down):  0.152E-02 0.000E+00

     total cpu time spent up to now is     42.77 secs

     total energy              =   -1733.65764604 Ry
     Harris-Foulkes estimate   =   -1733.68625084 Ry
     estimated scf accuracy    <       0.10418961 Ry

     iteration #  6     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  3.62E-05,  avg # of iterations =  3.3

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is     48.71 secs

     total energy              =   -1733.63756498 Ry
     Harris-Foulkes estimate   =   -1733.66800693 Ry
     estimated scf accuracy    <       0.05633599 Ry

     iteration #  7     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.96E-05,  avg # of iterations =  3.6

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is     55.15 secs

     total energy              =   -1733.64944435 Ry
     Harris-Foulkes estimate   =   -1733.65051285 Ry
     estimated scf accuracy    <       0.00374513 Ry

     iteration #  8     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.30E-06,  avg # of iterations =  5.9

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is     64.80 secs

     total energy              =   -1733.65682660 Ry
     Harris-Foulkes estimate   =   -1733.66092838 Ry
     estimated scf accuracy    <       0.01325325 Ry

     iteration #  9     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.30E-06,  avg # of iterations =  3.8

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is     71.41 secs

     total energy              =   -1733.65502916 Ry
     Harris-Foulkes estimate   =   -1733.65762478 Ry
     estimated scf accuracy    <       0.00428702 Ry

     iteration # 10     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.30E-06,  avg # of iterations =  4.2

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is     78.66 secs

     total energy              =   -1733.65673567 Ry
     Harris-Foulkes estimate   =   -1733.65677060 Ry
     estimated scf accuracy    <       0.00023410 Ry

     iteration # 11     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  8.13E-08,  avg # of iterations =  5.3

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is     87.45 secs

     total energy              =   -1733.65708502 Ry
     Harris-Foulkes estimate   =   -1733.65741667 Ry
     estimated scf accuracy    <       0.00107227 Ry

     iteration # 12     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  8.13E-08,  avg # of iterations =  4.1

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is     94.57 secs

     total energy              =   -1733.65703075 Ry
     Harris-Foulkes estimate   =   -1733.65715890 Ry
     estimated scf accuracy    <       0.00033989 Ry

     iteration # 13     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  8.13E-08,  avg # of iterations =  4.1

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    101.68 secs

     total energy              =   -1733.65708941 Ry
     Harris-Foulkes estimate   =   -1733.65709968 Ry
     estimated scf accuracy    <       0.00002546 Ry

     iteration # 14     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  8.84E-09,  avg # of iterations =  5.1

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    110.27 secs

     total energy              =   -1733.65711237 Ry
     Harris-Foulkes estimate   =   -1733.65711558 Ry
     estimated scf accuracy    <       0.00000808 Ry

     iteration # 15     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.81E-09,  avg # of iterations =  4.2

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    117.44 secs

     total energy              =   -1733.65711531 Ry
     Harris-Foulkes estimate   =   -1733.65711581 Ry
     estimated scf accuracy    <       0.00000274 Ry

     iteration # 16     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  9.51E-10,  avg # of iterations =  4.5

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    125.13 secs

     total energy              =   -1733.65711735 Ry
     Harris-Foulkes estimate   =   -1733.65711669 Ry
     estimated scf accuracy    <       0.00000199 Ry

     iteration # 17     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  6.91E-10,  avg # of iterations =  5.0

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    133.55 secs

     total energy              =   -1733.65711627 Ry
     Harris-Foulkes estimate   =   -1733.65711883 Ry
     estimated scf accuracy    <       0.00000692 Ry

     iteration # 18     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  6.91E-10,  avg # of iterations =  3.9

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    140.40 secs

     total energy              =   -1733.65711585 Ry
     Harris-Foulkes estimate   =   -1733.65711681 Ry
     estimated scf accuracy    <       0.00000193 Ry

     iteration # 19     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  6.70E-10,  avg # of iterations =  4.0

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    147.45 secs

     total energy              =   -1733.65711633 Ry
     Harris-Foulkes estimate   =   -1733.65711635 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration # 20     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.31E-11,  avg # of iterations =  7.0

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    158.74 secs

     total energy              =   -1733.65711654 Ry
     Harris-Foulkes estimate   =   -1733.65711666 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration # 21     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.31E-11,  avg # of iterations =  4.2

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    165.97 secs

     total energy              =   -1733.65711657 Ry
     Harris-Foulkes estimate   =   -1733.65711658 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 22     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  7.89E-12,  avg # of iterations =  5.1

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    174.41 secs

     total energy              =   -1733.65711659 Ry
     Harris-Foulkes estimate   =   -1733.65711659 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     iteration # 23     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  5.81E-13,  avg # of iterations =  6.1

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    184.27 secs

     total energy              =   -1733.65711659 Ry
     Harris-Foulkes estimate   =   -1733.65711659 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     iteration # 24     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  5.79E-13,  avg # of iterations =  4.2

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    191.48 secs

     total energy              =   -1733.65711659 Ry
     Harris-Foulkes estimate   =   -1733.65711659 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration # 25     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  4.86E-14,  avg # of iterations =  6.3

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    201.68 secs

     total energy              =   -1733.65711659 Ry
     Harris-Foulkes estimate   =   -1733.65711659 Ry
     estimated scf accuracy    <          4.0E-11 Ry

     iteration # 26     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.39E-14,  avg # of iterations =  4.9

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    209.90 secs

     total energy              =   -1733.65711659 Ry
     Harris-Foulkes estimate   =   -1733.65711659 Ry
     estimated scf accuracy    <          9.5E-12 Ry

     iteration # 27     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  3.29E-15,  avg # of iterations =  5.2

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    218.50 secs

     total energy              =   -1733.65711659 Ry
     Harris-Foulkes estimate   =   -1733.65711659 Ry
     estimated scf accuracy    <          4.5E-12 Ry

     iteration # 28     ecut=    40.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.56E-15,  avg # of iterations =  4.7

     negative rho (up, down):  0.153E-02 0.000E+00

     total cpu time spent up to now is    226.22 secs

     End of self-consistent calculation

          k =-0.5000-0.8660-0.6868 ( 15532 PWs)   bands (ev):

   -32.5665 -32.4429 -32.4105 -32.4028 -32.3448 -32.3128 -32.2767 -32.2513
   -32.2016 -32.1797 -15.8974 -15.6668 -15.5890 -15.3924 -14.7190 -14.6918
   -14.6674 -14.5696 -14.5211 -13.8088 -13.7584 -13.7500 -13.7150 -13.6973
   -13.6394 -13.6103 -13.5898 -13.5810 -13.5564 -13.5401 -13.5032 -13.4049
   -13.3812 -13.3670 -13.3464 -13.3389 -13.3265 -13.3185 -13.3054 -13.3028
   -13.2912 -13.2230 -13.1828 -13.1128 -13.1011 -13.0376 -12.9846 -12.9492
   -12.8963 -12.4827 -12.3081 -11.7631 -11.7545 -11.7359 -11.6884 -11.6526
   -11.6281 -11.6126 -11.5732 -11.5650 -11.5531 -11.5220 -11.5103 -11.4870
   -11.4668 -11.4367  -1.7606  -1.4315  -1.3771  -1.3191  -1.2661  -1.2341
    -0.2038  -0.0501   0.0533   0.3712   0.5871   0.6108   0.7425   0.7539
     0.8213   0.8686   0.9610   0.9944   1.0418   1.0611   1.1153   1.1600
     1.1982   1.2192   2.4811   2.4939   2.6056   2.6328   2.6897   2.7170
     2.7905   2.8395   2.8664   2.8969   2.9494   2.9628   2.9763   3.0317
     3.0922   3.1186   3.1737   3.2174   3.2435   3.2830   3.3023   3.3503
     3.4342   3.4662   3.5642   3.6797   3.7041   3.7407   3.7765   3.8362
     3.8870   3.9000   3.9294   3.9757   4.1026   4.1648   4.2112   4.2514
     4.6224   4.7105   4.7576   4.7738   4.8216   4.8562   4.9137   4.9472
     5.0038   5.0141   5.0552   5.1411   5.1967   5.2367   5.2557   5.5564

          k = 0.5000-0.8660 0.6868 ( 15532 PWs)   bands (ev):

   -32.5665 -32.4429 -32.4105 -32.4028 -32.3448 -32.3128 -32.2767 -32.2513
   -32.2016 -32.1797 -15.9011 -15.6602 -15.5910 -15.3914 -14.7280 -14.6808
   -14.6163 -14.5939 -14.5618 -13.8044 -13.7527 -13.7378 -13.7158 -13.6667
   -13.6610 -13.6147 -13.6003 -13.5792 -13.5615 -13.5564 -13.5184 -13.4009
   -13.3794 -13.3600 -13.3438 -13.3378 -13.3280 -13.3235 -13.3054 -13.2964
   -13.2834 -13.2132 -13.1539 -13.1181 -13.0938 -13.0689 -13.0077 -12.9758
   -12.8434 -12.4762 -12.3131 -11.7772 -11.7476 -11.7260 -11.6835 -11.6787
   -11.6377 -11.6122 -11.5884 -11.5675 -11.5507 -11.5209 -11.4877 -11.4824
   -11.4607 -11.4371  -1.7763  -1.4338  -1.3550  -1.2932  -1.2627  -1.2597
    -0.1780  -0.0639   0.0656   0.3699   0.5245   0.5961   0.7198   0.7943
     0.8463   0.8846   0.9055   0.9925   1.0585   1.0595   1.0821   1.1110
     1.2538   1.2735   2.4922   2.5161   2.5693   2.6163   2.6932   2.7094
     2.8113   2.8385   2.8814   2.9319   2.9456   2.9686   3.0014   3.0473
     3.0632   3.0968   3.1618   3.1951   3.2721   3.3161   3.3334   3.3493
     3.3842   3.4336   3.5764   3.6553   3.6877   3.7251   3.7849   3.8208
     3.8731   3.9029   3.9542   4.0046   4.0776   4.1734   4.2266   4.2644
     4.6049   4.6203   4.7650   4.8262   4.8307   4.8573   4.9098   4.9244
     4.9863   5.0562   5.1068   5.1350   5.1587   5.2236   5.3073   5.5393

          k =-1.0000 0.0000-0.6868 ( 15532 PWs)   bands (ev):

   -32.5665 -32.4429 -32.4105 -32.4028 -32.3448 -32.3128 -32.2767 -32.2513
   -32.2016 -32.1797 -15.9015 -15.6609 -15.5896 -15.3903 -14.7258 -14.6560
   -14.6448 -14.5998 -14.5632 -13.8149 -13.7491 -13.7264 -13.6950 -13.6846
   -13.6676 -13.6317 -13.6035 -13.5703 -13.5622 -13.5435 -13.4645 -13.4146
   -13.3791 -13.3648 -13.3500 -13.3443 -13.3275 -13.3202 -13.3047 -13.2886
   -13.2837 -13.2450 -13.1591 -13.1209 -13.0934 -13.0643 -12.9823 -12.9376
   -12.9114 -12.4719 -12.3116 -11.7690 -11.7572 -11.7301 -11.7065 -11.6678
   -11.6324 -11.5867 -11.5756 -11.5680 -11.5528 -11.5204 -11.5027 -11.4876
   -11.4624 -11.4354  -1.7729  -1.4230  -1.3560  -1.2905  -1.2751  -1.2567
    -0.2056  -0.0546   0.0369   0.3895   0.5295   0.6505   0.7271   0.7471
     0.8486   0.8675   0.8947   0.9581   1.0180   1.0579   1.0946   1.1962
     1.2586   1.2793   2.4621   2.5171   2.5830   2.6197   2.7021   2.7523
     2.8254   2.8475   2.8699   2.9157   2.9496   2.9681   3.0076   3.0276
     3.0605   3.1041   3.1575   3.1721   3.2404   3.3113   3.3260   3.4115
     3.4255   3.4526   3.5238   3.6189   3.6934   3.7140   3.7803   3.8429
     3.8678   3.8885   3.9674   4.0178   4.0768   4.1318   4.2119   4.2760
     4.6323   4.6746   4.7567   4.7980   4.8309   4.8618   4.9110   4.9364
     4.9790   5.0029   5.1116   5.1379   5.1582   5.2568   5.3002   5.5307

!    total energy              =   -1733.65711659 Ry
     Harris-Foulkes estimate   =   -1733.65711659 Ry
     estimated scf accuracy    <          5.4E-13 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -568.71352273 Ry
     hartree contribution      =     430.29448135 Ry
     xc contribution           =    -357.95202206 Ry
     ewald contribution        =   -1237.28605315 Ry

     convergence has been achieved in  28 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  0.153E-02 0.000E+00
     atom   1 type  5   force =     0.00000218   -0.00000919   -0.00005389
     atom   2 type  1   force =     0.00002308   -0.00006476    0.00007239
     atom   3 type  1   force =     0.00001662    0.00000131   -0.00005750
     atom   4 type  1   force =     0.00002299   -0.00007785   -0.00008027
     atom   5 type  1   force =    -0.00000322   -0.00001163    0.00001294
     atom   6 type  1   force =    -0.00003638    0.00003551   -0.00000725
     atom   7 type  1   force =    -0.00004330    0.00007921   -0.00003763
     atom   8 type  1   force =     0.00003611    0.00003825   -0.00001139
     atom   9 type  1   force =    -0.00005758   -0.00006656    0.00006310
     atom  10 type  1   force =     0.00006356   -0.00006096    0.00001172
     atom  11 type  1   force =     0.00000916   -0.00001164    0.00001008
     atom  12 type  2   force =    -0.00007435    0.00005547   -0.00003010
     atom  13 type  2   force =     0.00000893    0.00000801   -0.00001541
     atom  14 type  2   force =    -0.00004445   -0.00000962    0.00003982
     atom  15 type  2   force =     0.00003840   -0.00001563   -0.00000628
     atom  16 type  2   force =     0.00002099   -0.00000167   -0.00001482
     atom  17 type  3   force =    -0.00003369    0.00003259    0.00001638
     atom  18 type  3   force =    -0.00004480   -0.00002815   -0.00002466
     atom  19 type  3   force =    -0.00002909    0.00006440    0.00008672
     atom  20 type  3   force =     0.00003521    0.00001228   -0.00005965
     atom  21 type  3   force =    -0.00001266    0.00003615    0.00004804
     atom  22 type  3   force =    -0.00004526    0.00000196    0.00001018
     atom  23 type  3   force =     0.00002464   -0.00001338   -0.00002225
     atom  24 type  3   force =    -0.00005458    0.00002651    0.00001388
     atom  25 type  3   force =     0.00004413   -0.00001896    0.00007220
     atom  26 type  3   force =     0.00005383   -0.00006427   -0.00006245
     atom  27 type  3   force =     0.00005519    0.00002445    0.00006597
     atom  28 type  3   force =    -0.00001343    0.00000932    0.00004026
     atom  29 type  3   force =     0.00003283   -0.00000313   -0.00003330
     atom  30 type  3   force =    -0.00001868   -0.00000234   -0.00003611
     atom  31 type  3   force =    -0.00004056   -0.00007190    0.00000452
     atom  32 type  3   force =    -0.00000927    0.00002578    0.00002046
     atom  33 type  3   force =     0.00002120   -0.00004241    0.00002276
     atom  34 type  4   force =     0.00005201   -0.00001739    0.00004734
     atom  35 type  3   force =    -0.00001425    0.00002292   -0.00001235
     atom  36 type  3   force =    -0.00006174    0.00009386    0.00004395
     atom  37 type  3   force =     0.00000748   -0.00000346   -0.00002882
     atom  38 type  3   force =    -0.00003409   -0.00001789    0.00004076
     atom  39 type  3   force =     0.00009597    0.00000371   -0.00001148
     atom  40 type  3   force =    -0.00001533    0.00003741   -0.00005618
     atom  41 type  4   force =     0.00002189   -0.00000903   -0.00007230
     atom  42 type  4   force =     0.00000031    0.00001273   -0.00000938

     Total force =     0.000451     Total SCF correction =     0.000001


     entering subroutine stress ...


     negative rho (up, down):  0.153E-02 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=   -5.95
  -0.00002562   0.00002503  -0.00004266         -3.77      3.68     -6.27
   0.00002503  -0.00007087  -0.00000742          3.68    -10.43     -1.09
  -0.00004266  -0.00000742  -0.00002476         -6.27     -1.09     -3.64


     Writing output data file C_apat.save
 
     init_run     :      6.91s CPU      6.96s WALL (       1 calls)
     electrons    :    212.83s CPU    218.71s WALL (       1 calls)
     forces       :      3.79s CPU      3.81s WALL (       1 calls)
     stress       :     10.22s CPU     10.24s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      1.56s CPU      1.58s WALL (       1 calls)
     potinit      :      1.40s CPU      1.41s WALL (       1 calls)

     Called by electrons:
     c_bands      :    161.37s CPU    163.42s WALL (      28 calls)
     sum_band     :     28.94s CPU     29.13s WALL (      28 calls)
     v_of_rho     :      1.57s CPU      1.56s WALL (      29 calls)
     newd         :     21.03s CPU     21.12s WALL (      29 calls)
     mix_rho      :      0.17s CPU      0.19s WALL (      28 calls)

     Called by c_bands:
     init_us_2    :      0.29s CPU      0.43s WALL (     177 calls)
     ccgdiagg     :    141.87s CPU    143.52s WALL (      84 calls)
     wfcrot       :     20.37s CPU     20.86s WALL (      84 calls)

     Called by *cgdiagg:
     h_psi        :     90.10s CPU     92.18s WALL (   44047 calls)
     s_psi        :     29.38s CPU     30.09s WALL (   88010 calls)
     cdiaghg      :      3.44s CPU      3.47s WALL (      84 calls)

     Called by h_psi:
     add_vuspsi   :     15.95s CPU     17.19s WALL (   44047 calls)

     General routines
     calbec       :     44.22s CPU     44.73s WALL (   88100 calls)
     cft3s        :     47.67s CPU     48.38s WALL (  125260 calls)
     interpolate  :      0.12s CPU      0.17s WALL (      57 calls)
     davcio       :      0.70s CPU      0.46s WALL (     261 calls)
 
     Parallel routines
     fft_scatter  :     27.20s CPU     28.07s WALL (  125260 calls)
 
     PWSCF        :  3m54.41s CPU time,     4m 0.66s WALL time

 
   This run was terminated on:  23:27:28   4May2011            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
