
     Program PWSCF     v.4.1a   starts ...
     Today is 10Jul2009 at 17:49: 8 

     Parallel version (MPI)

     Number of processors in use:       1

     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
     Waiting for input...

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     Too few procs for parallel algorithm
       we need at least 4 procs per pool
     a serial algorithm will be used

     Found symmetry operation: I + ( -0.5000 -0.5000 -0.5000)
     This is a supercell, fractional translation are disabled

     Planes per process (thick) : nr3 = 40 npp =  40 ncplane =  729
     Planes per process (smooth): nr3s= 25 npps=  25 ncplanes=  400
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
       1     40    553    13517   25    261     4501     89      855
 
     Generating pointlists ...
     new r_m :   0.4125


     bravais-lattice index     =            6
     lattice parameter (a_0)   =       5.2300  a.u.
     unit-cell volume          =     202.3093 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        20.00
     number of Kohn-Sham states=           28
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     250.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     Non magnetic calculation with spin-orbit


     celldm(1)=   5.230000  celldm(2)=   0.000000  celldm(3)=   1.414200
     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  1.414200 )  

     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  0.707114 )  


     PseudoPot. # 1 for Pt read from file Pt.rel-pz-n-rrkjus.UPF
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1277 points,  6 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   2
                l(4) =   2
                l(5) =   1
                l(6) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Pt            10.00   195.07800     Pt( 1.00)

     16 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Pt  tau(  1) = (   0.0000000   0.0000000   0.0000000  )
         2           Pt  tau(  2) = (   0.5000000   0.5000000   0.7071000  )

     number of k points=    6  gaussian broad. (Ry)=  0.0200     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1250000   0.1250000   0.1178523), wk =   0.1666667
        k(    2) = (   0.1250000   0.1250000  -0.3535568), wk =   0.0833333
        k(    3) = (   0.1250000   0.3750000   0.1178523), wk =   0.3333333
        k(    4) = (   0.1250000   0.3750000  -0.3535568), wk =   0.1666667
        k(    5) = (   0.3750000   0.3750000   0.1178523), wk =   0.1666667
        k(    6) = (   0.3750000   0.3750000  -0.3535568), wk =   0.0833333

     G cutoff =  173.2143  (  13517 G-vectors)     FFT grid: ( 27, 27, 40)
     G cutoff =   83.1428  (   4501 G-vectors)  smooth grid: ( 20, 20, 25)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.49 Mb     (   1140,  28)
        NL pseudopotentials             0.45 Mb     (    570,  52)
        Each V/rho on FFT grid          0.44 Mb     (  29160)
        Each G-vector array             0.10 Mb     (  13517)
        G-vector shells                 0.01 Mb     (    947)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         1.95 Mb     (   1140, 112)
        Each subspace H/S matrix        0.19 Mb     (    112, 112)
        Each <psi_i|beta_j> matrix      0.04 Mb     (     52,   2,  28)
        Arrays for rho mixing           3.56 Mb     (  29160,   8)

     Check: negative/imaginary core charge=   -0.000004    0.000000

     Initial potential from superposition of free atoms

     starting charge   19.99979, renormalised to   20.00000
     Starting wfc are   36 atomic wfcs

     total cpu time spent up to now is      2.37 secs

     per-process dynamical memory:    24.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.5

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.21E-05,  avg # of iterations =  4.3

     total cpu time spent up to now is      6.25 secs

     total energy              =    -138.96709629 Ry
     Harris-Foulkes estimate   =    -138.97749923 Ry
     estimated scf accuracy    <       0.01559532 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.80E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      8.15 secs

     total energy              =    -138.97117180 Ry
     Harris-Foulkes estimate   =    -138.97340113 Ry
     estimated scf accuracy    <       0.00371263 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.86E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is     10.01 secs

     total energy              =    -138.97201694 Ry
     Harris-Foulkes estimate   =    -138.97202621 Ry
     estimated scf accuracy    <       0.00004200 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is     11.70 secs

     total energy              =    -138.97202262 Ry
     Harris-Foulkes estimate   =    -138.97202264 Ry
     estimated scf accuracy    <       0.00000052 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-09,  avg # of iterations =  2.8

     total cpu time spent up to now is     13.72 secs

     total energy              =    -138.97202275 Ry
     Harris-Foulkes estimate   =    -138.97202302 Ry
     estimated scf accuracy    <       0.00000101 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is     15.30 secs

     total energy              =    -138.97202287 Ry
     Harris-Foulkes estimate   =    -138.97202289 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.36E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is     17.11 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.1179 (   568 PWs)   bands (ev):

     8.5596   8.5596  11.3057  11.3057  11.7151  11.7151  13.1877  13.1877
    13.7959  13.7959  14.8345  14.8345  14.8348  14.8348  15.8316  15.8316
    16.5800  16.5800  17.0320  17.0320  17.8731  17.8731  20.9175  20.9175
    27.1399  27.1399  29.5115  29.5115

          k = 0.1250 0.1250-0.3536 (   570 PWs)   bands (ev):

    10.7510  10.7510  10.7510  10.7510  12.5514  12.5514  12.5514  12.5514
    13.6698  13.6698  13.6698  13.6698  15.6488  15.6488  15.6488  15.6488
    15.9167  15.9167  15.9167  15.9167  17.9551  17.9551  17.9551  17.9551
    31.4016  31.4016  31.4016  31.4016

          k = 0.1250 0.3750 0.1179 (   562 PWs)   bands (ev):

    10.6575  10.6575  11.9518  11.9518  12.5978  12.5978  12.9183  12.9183
    13.6526  13.6526  13.7619  13.7619  15.0774  15.0774  15.5433  15.5433
    16.7924  16.7924  17.5635  17.5635  17.8705  17.8705  22.3708  22.3708
    24.1890  24.1890  29.5007  29.5007

          k = 0.1250 0.3750-0.3536 (   564 PWs)   bands (ev):

    10.8153  10.8153  10.8154  10.8154  13.3159  13.3159  13.3159  13.3159
    14.4662  14.4662  14.4662  14.4662  14.9165  14.9165  14.9165  14.9165
    17.2191  17.2191  17.2191  17.2191  19.3671  19.3671  19.3671  19.3671
    25.3057  25.3057  25.3057  25.3057

          k = 0.3750 0.3750 0.1179 (   558 PWs)   bands (ev):

    11.1035  11.1035  11.2239  11.2239  11.5369  11.5369  11.8280  11.8280
    15.0597  15.0597  15.1942  15.1942  16.7311  16.7311  17.1103  17.1103
    17.4785  17.4785  18.0150  18.0150  19.1385  19.1385  23.3798  23.3798
    24.6460  24.6460  28.1255  28.1255

          k = 0.3750 0.3750-0.3536 (   552 PWs)   bands (ev):

    12.3296  12.3296  12.3296  12.3296  12.6593  12.6593  12.6593  12.6593
    13.1318  13.1318  13.1318  13.1318  15.8586  15.8586  15.8586  15.8586
    17.4574  17.4574  17.4574  17.4574  21.9894  21.9894  21.9894  21.9894
    27.1114  27.1114  27.1115  27.1115

     the Fermi energy is    17.7952 ev

!    total energy              =    -138.97202288 Ry
     Harris-Foulkes estimate   =    -138.97202288 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      34.67317929 Ry
     hartree contribution      =       7.42599081 Ry
     xc contribution           =     -57.09341758 Ry
     ewald contribution        =    -123.97695707 Ry
     smearing contrib. (-TS)   =      -0.00081834 Ry

     convergence has been achieved in   7 iterations


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   14.99
   0.00042660   0.00000000   0.00000000         62.76      0.00      0.00
   0.00000000   0.00042660   0.00000000          0.00     62.76      0.00
   0.00000000   0.00000000  -0.00054749          0.00      0.00    -80.54


     Writing output data file ptt.save
 
     PWSCF        :    22.43s CPU time,   22.66s wall time

     init_run     :     2.28s CPU
     electrons    :    14.74s CPU
     stress       :     5.22s CPU

     Called by init_run:
     wfcinit      :     0.46s CPU
     potinit      :     0.06s CPU

     Called by electrons:
     c_bands      :     9.31s CPU (       8 calls,   1.164 s avg)
     sum_band     :     3.37s CPU (       8 calls,   0.422 s avg)
     v_of_rho     :     0.06s CPU (       8 calls,   0.007 s avg)
     newd         :     1.99s CPU (       8 calls,   0.249 s avg)
     mix_rho      :     0.12s CPU (       8 calls,   0.015 s avg)

     Called by c_bands:
     init_us_2    :     0.06s CPU (     108 calls,   0.001 s avg)
     cegterg      :     8.73s CPU (      48 calls,   0.182 s avg)

     Called by *egterg:
     h_psi        :     6.79s CPU (     172 calls,   0.039 s avg)
     s_psi        :     0.36s CPU (     172 calls,   0.002 s avg)
     g_psi        :     0.15s CPU (     118 calls,   0.001 s avg)
     cdiaghg      :     0.53s CPU (     160 calls,   0.003 s avg)

     Called by h_psi:
     add_vuspsi   :     0.34s CPU (     172 calls,   0.002 s avg)

     General routines
     calbec       :     0.43s CPU (     226 calls,   0.002 s avg)
     cft3s        :     6.58s CPU (   17641 calls,   0.000 s avg)
     interpolate  :     0.16s CPU (      64 calls,   0.003 s avg)
     davcio       :     0.00s CPU (     156 calls,   0.000 s avg)
 
     Parallel routines
