quantum-espresso/examples/example10/reference/chg.out

     Program PWSCF     v.4.0 starts ...
     Today is 28Apr2008 at 15:52:19 

     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

     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


     bravais-lattice index     =            1
     lattice parameter (a_0)   =       7.3699  a.u.
     unit-cell volume          =     400.2993 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        44.00
     number of Kohn-Sham states=           25
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-12
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)

     celldm(1)=   7.369900  celldm(2)=   0.000000  celldm(3)=   0.000000
     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) = (  0.000000  1.000000  0.000000 )  
               a(3) = (  0.000000  0.000000  1.000000 )  

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


     PseudoPot. # 1 for Pb read from file Pb.vdb.UPF
     Pseudo is Ultrasoft, Zval = 14.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  899 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  8 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for Ti read from file Ti.vdb.UPF
     Pseudo is Ultrasoft, Zval = 12.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  851 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  5 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 3 for O  read from file O.vdb.UPF
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.700   0.700   0.700


     atomic species   valence    mass     pseudopotential
        Pb            14.00   207.20000     Pb( 1.00)
        Ti            12.00    47.86700     Ti( 1.00)
        O              6.00    15.99940     O ( 1.00)

      8 Sym.Ops. (no inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Pb  tau(  1) = (   0.0000000   0.0000000   0.0100000  )
         2           Ti  tau(  2) = (   0.5000000   0.5000000   0.5000000  )
         3           O   tau(  3) = (   0.0000000   0.5000000   0.5000000  )
         4           O   tau(  4) = (   0.5000000   0.5000000   0.0000000  )
         5           O   tau(  5) = (   0.5000000   0.0000000   0.5000000  )

     number of k points=    6
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1250000   0.1250000   0.1250000), wk =   0.2500000
        k(    2) = (   0.1250000   0.1250000   0.3750000), wk =   0.2500000
        k(    3) = (   0.1250000   0.3750000   0.3750000), wk =   0.5000000
        k(    4) = (   0.3750000   0.3750000   0.3750000), wk =   0.2500000
        k(    5) = (   0.3750000  -0.1250000   0.1250000), wk =   0.5000000
        k(    6) = (   0.3750000  -0.3750000   0.1250000), wk =   0.2500000

     G cutoff =  165.0991  (   8925 G-vectors)     FFT grid: ( 27, 27, 27)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.43 Mb     (   1115,  25)
        NL pseudopotentials             1.02 Mb     (   1115,  60)
        Each V/rho on FFT grid          0.30 Mb     (  19683)
        Each G-vector array             0.07 Mb     (   8925)
        G-vector shells                 0.00 Mb     (    140)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         1.70 Mb     (   1115, 100)
        Each subspace H/S matrix        0.15 Mb     (    100, 100)
        Each <psi_i|beta_j> matrix      0.02 Mb     (     60,  25)
        Arrays for rho mixing           2.40 Mb     (  19683,   8)

     Initial potential from superposition of free atoms

     starting charge   42.99817, renormalised to   44.00000
     Starting wfc are   31 atomic wfcs

     total cpu time spent up to now is      1.62 secs

     per-process dynamical memory:    16.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is      2.45 secs

     total energy              =  -333.60310727 Ry
     Harris-Foulkes estimate   =  -334.05567223 Ry
     estimated scf accuracy    <     1.00232089 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.28E-03,  avg # of iterations =  2.8

     total cpu time spent up to now is      3.36 secs

     total energy              =  -333.71642362 Ry
     Harris-Foulkes estimate   =  -333.79859205 Ry
     estimated scf accuracy    <     0.21464383 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.88E-04,  avg # of iterations =  2.8

     total cpu time spent up to now is      4.22 secs

     total energy              =  -333.73363431 Ry
     Harris-Foulkes estimate   =  -333.75386069 Ry
     estimated scf accuracy    <     0.04480561 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.02E-04,  avg # of iterations =  3.2

     total cpu time spent up to now is      5.19 secs

     total energy              =  -333.73785977 Ry
     Harris-Foulkes estimate   =  -333.74125294 Ry
     estimated scf accuracy    <     0.00703076 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.60E-05,  avg # of iterations =  3.5

     total cpu time spent up to now is      6.30 secs

     total energy              =  -333.73878643 Ry
     Harris-Foulkes estimate   =  -333.73979108 Ry
     estimated scf accuracy    <     0.00234075 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.32E-06,  avg # of iterations =  2.8

     total cpu time spent up to now is      7.18 secs

     total energy              =  -333.73904533 Ry
     Harris-Foulkes estimate   =  -333.73910870 Ry
     estimated scf accuracy    <     0.00017258 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.92E-07,  avg # of iterations =  3.7

     total cpu time spent up to now is      8.27 secs

     total energy              =  -333.73909513 Ry
     Harris-Foulkes estimate   =  -333.73914541 Ry
     estimated scf accuracy    <     0.00016946 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.85E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is      9.10 secs

     total energy              =  -333.73910816 Ry
     Harris-Foulkes estimate   =  -333.73911359 Ry
     estimated scf accuracy    <     0.00001006 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.29E-08,  avg # of iterations =  3.8

     total cpu time spent up to now is     10.15 secs

     total energy              =  -333.73911276 Ry
     Harris-Foulkes estimate   =  -333.73911337 Ry
     estimated scf accuracy    <     0.00000481 Ry

     iteration # 10     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.09E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is     10.92 secs

     total energy              =  -333.73911194 Ry
     Harris-Foulkes estimate   =  -333.73911285 Ry
     estimated scf accuracy    <     0.00000253 Ry

     iteration # 11     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.76E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is     11.82 secs

     total energy              =  -333.73911244 Ry
     Harris-Foulkes estimate   =  -333.73911249 Ry
     estimated scf accuracy    <     0.00000011 Ry

     iteration # 12     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.54E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is     12.79 secs

     total energy              =  -333.73911247 Ry
     Harris-Foulkes estimate   =  -333.73911247 Ry
     estimated scf accuracy    <        1.5E-09 Ry

     iteration # 13     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.48E-12,  avg # of iterations =  3.8

     total cpu time spent up to now is     14.13 secs

     total energy              =  -333.73911247 Ry
     Harris-Foulkes estimate   =  -333.73911247 Ry
     estimated scf accuracy    <        2.5E-10 Ry

     iteration # 14     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.80E-13,  avg # of iterations =  2.2

     total cpu time spent up to now is     15.02 secs

     total energy              =  -333.73911247 Ry
     Harris-Foulkes estimate   =  -333.73911247 Ry
     estimated scf accuracy    <        6.5E-11 Ry

     iteration # 15     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     15.97 secs

     total energy              =  -333.73911247 Ry
     Harris-Foulkes estimate   =  -333.73911247 Ry
     estimated scf accuracy    <        1.7E-11 Ry

     iteration # 16     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.97E-14,  avg # of iterations =  2.8

     total cpu time spent up to now is     16.92 secs

     total energy              =  -333.73911247 Ry
     Harris-Foulkes estimate   =  -333.73911247 Ry
     estimated scf accuracy    <        6.9E-12 Ry

     iteration # 17     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.56E-14,  avg # of iterations =  1.8

     total cpu time spent up to now is     17.71 secs

     total energy              =  -333.73911247 Ry
     Harris-Foulkes estimate   =  -333.73911247 Ry
     estimated scf accuracy    <        2.2E-12 Ry

     iteration # 18     ecut=    30.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.04E-15,  avg # of iterations =  2.8

     total cpu time spent up to now is     18.53 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.1250 (  1102 PWs)   bands (ev):

   -45.0406 -21.6284 -21.6276 -21.6271  -6.5856  -5.5430  -5.5388  -4.3063
    -4.3063  -4.2932  -4.1309  -4.1293   4.3479   7.0570   7.0579   7.7803
     8.8840   8.8845   9.6357   9.6907   9.6921   9.8097  13.2793  13.2953
    13.2957

          k = 0.1250 0.1250 0.3750 (  1115 PWs)   bands (ev):

   -45.0395 -21.6807 -21.6264 -21.6262  -6.1922  -5.4281  -5.3782  -4.3632
    -4.3013  -4.2892  -4.2234  -4.1032   3.6472   6.5924   7.1095   7.5853
     8.1776   8.4885   9.1073   9.6831   9.8347  10.5293  13.2135  14.3810
    14.3907

          k = 0.1250 0.3750 0.3750 (  1103 PWs)   bands (ev):

   -45.0383 -21.6785 -21.6774 -21.6240  -5.9830  -5.3082  -5.2414  -4.3384
    -4.2973  -4.2447  -4.1609  -4.0142   3.3024   6.5509   6.6067   6.9512
     7.2592   8.3894   9.1676   9.2198   9.7172  10.4504  14.1858  14.3216
    14.8324

          k = 0.3750 0.3750 0.3750 (  1106 PWs)   bands (ev):

   -45.0373 -21.6765 -21.6760 -21.6754  -5.5987  -5.4334  -5.4300  -4.2562
    -4.2560  -3.9763  -3.9115  -3.9110   3.9094   5.7430   5.7462   6.4419
     6.7901   6.7917   7.6797  10.4019  10.4046  10.4821  14.3585  14.6751
    14.6762

          k = 0.3750-0.1250 0.1250 (  1115 PWs)   bands (ev):

   -45.0395 -21.6814 -21.6263 -21.6256  -6.1900  -5.4257  -5.3830  -4.3637
    -4.3013  -4.2891  -4.2230  -4.1025   3.6454   6.5892   7.1081   7.5877
     8.1784   8.4867   9.1093   9.6819   9.8375  10.5303  13.2149  14.3793
    14.3902

          k = 0.3750-0.3750 0.1250 (  1103 PWs)   bands (ev):

   -45.0383 -21.6787 -21.6779 -21.6233  -5.9786  -5.3104  -5.2454  -4.3385
    -4.2966  -4.2430  -4.1597  -4.0154   3.2986   6.5508   6.6055   6.9526
     7.2604   8.3923   9.1702   9.2195   9.7176  10.4474  14.1862  14.3219
    14.8306

     highest occupied, lowest unoccupied level (ev):    10.5303   13.2135

!    total energy              =  -333.73911247 Ry
     Harris-Foulkes estimate   =  -333.73911247 Ry
     estimated scf accuracy    <        7.5E-13 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -80.06099057 Ry
     hartree contribution      =    67.51226528 Ry
     xc contribution           =   -49.64774349 Ry
     ewald contribution        =  -271.54264368 Ry

     convergence has been achieved in  18 iterations

     Writing output data file pwscf.save
 
     PWSCF        :    18.60s CPU time,   19.31s wall time

     init_run     :     1.56s CPU
     electrons    :    16.91s CPU

     Called by init_run:
     wfcinit      :     0.27s CPU
     potinit      :     0.01s CPU

     Called by electrons:
     c_bands      :    12.30s CPU (      18 calls,   0.684 s avg)
     sum_band     :     3.06s CPU (      18 calls,   0.170 s avg)
     v_of_rho     :     0.06s CPU (      19 calls,   0.003 s avg)
     newd         :     1.41s CPU (      19 calls,   0.074 s avg)
     mix_rho      :     0.09s CPU (      18 calls,   0.005 s avg)

     Called by c_bands:
     init_us_2    :     0.32s CPU (     222 calls,   0.001 s avg)
     cegterg      :    11.59s CPU (     108 calls,   0.107 s avg)

     Called by *egterg:
     h_psi        :     7.94s CPU (     416 calls,   0.019 s avg)
     s_psi        :     0.75s CPU (     416 calls,   0.002 s avg)
     g_psi        :     0.17s CPU (     302 calls,   0.001 s avg)
     cdiaghg      :     0.80s CPU (     410 calls,   0.002 s avg)

     Called by h_psi:
     add_vuspsi   :     0.69s CPU (     416 calls,   0.002 s avg)

     General routines
     calbec       :     0.82s CPU (     524 calls,   0.002 s avg)
     cft3         :     0.07s CPU (      94 calls,   0.001 s avg)
     cft3s        :     7.04s CPU (   16396 calls,   0.000 s avg)
     davcio       :     0.01s CPU (     330 calls,   0.000 s avg)