
     Program PWSCF v.6.0 (svn rev. 13286) starts on  7Feb2017 at 16:10:12 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "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/quote

     Parallel version (MPI), running on     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

     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

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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         237     111     42                 3426     1114     264
     Max         238     112     43                 3429     1115     267
     Sum         475     223     85                 6855     2229     531



     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.4200  a.u.
     unit-cell volume          =     102.1296 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=           18
     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 ( 1  1  0  0 0 0)
     Non magnetic calculation with spin-orbit


     celldm(1)=   7.420000  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 alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

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


     PseudoPot. # 1 for Pt read from file:
     /home/pietro/espresso-svn/pseudo/Pt.rel-pz-n-rrkjus.UPF
     MD5 check sum: 4baafe8ec1942611396c7a5466f52249
     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)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Pt  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=    10  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0312500
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.0937500
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.0937500
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.0937500
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.0937500
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.1875000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.1875000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.0937500
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0312500
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.0937500

     Dense  grid:     6855 G-vectors     FFT dimensions: (  27,  27,  27)

     Smooth grid:     2229 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       8.06MB

     Estimated total allocated dynamical RAM >      16.13MB

     Check: negative/imaginary core charge=   -0.000004    0.000000

     Initial potential from superposition of free atoms

     starting charge    9.99989, renormalised to   10.00000
     Starting wfc are   12 randomized atomic wfcs +    6 random wfc

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:    11.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.9

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

     Davidson diagonalization with overlap
     ethr =  6.30E-05,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.2 secs

     total energy              =     -69.48989151 Ry
     Harris-Foulkes estimate   =     -69.49433850 Ry
     estimated scf accuracy    <       0.00670239 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.70E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -69.49164321 Ry
     Harris-Foulkes estimate   =     -69.49266470 Ry
     estimated scf accuracy    <       0.00172168 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.72E-05,  avg # of iterations =  1.9

     total cpu time spent up to now is        1.6 secs

     total energy              =     -69.49202893 Ry
     Harris-Foulkes estimate   =     -69.49202892 Ry
     estimated scf accuracy    <       0.00002139 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.14E-07,  avg # of iterations =  2.5

     total cpu time spent up to now is        1.7 secs

     total energy              =     -69.49203227 Ry
     Harris-Foulkes estimate   =     -69.49203228 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.57E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

          k =-0.1250 0.1250 0.1250 (   289 PWs)   bands (ev):

     7.8773   7.8773  13.2285  13.2285  13.4257  13.4257  14.4368  14.4368
    15.9218  15.9218  16.1356  16.1356  35.3888  35.3888  36.0588  36.0588
    39.4166  39.4167

          k =-0.3750 0.3750-0.1250 (   290 PWs)   bands (ev):

    10.2485  10.2485  12.9949  12.9949  13.5526  13.5526  14.7273  14.7273
    15.8278  15.8278  17.6671  17.6671  29.6952  29.6952  34.5989  34.5989
    37.2965  37.2965

          k = 0.3750-0.3750 0.6250 (   280 PWs)   bands (ev):

    10.6350  10.6350  13.0653  13.0653  14.2333  14.2333  15.0188  15.0188
    17.6444  17.6444  19.5042  19.5042  23.6869  23.6869  34.1691  34.1691
    35.7959  35.7959

          k = 0.1250-0.1250 0.3750 (   293 PWs)   bands (ev):

     9.3017   9.3017  12.6953  12.6953  13.7320  13.7320  14.9237  14.9237
    15.6310  15.6310  16.6854  16.6854  33.0449  33.0449  36.5818  36.5818
    37.3440  37.3440

          k =-0.1250 0.6250 0.1250 (   287 PWs)   bands (ev):

    10.8906  10.8906  11.8393  11.8393  14.0052  14.0052  15.7853  15.7853
    17.0471  17.0471  17.7776  17.7776  29.8170  29.8170  33.2622  33.2622
    34.5893  34.5893

          k = 0.6250-0.1250 0.8750 (   282 PWs)   bands (ev):

    11.6201  11.6201  12.1710  12.1710  13.7375  13.7375  15.9938  15.9938
    17.6833  17.6833  22.8382  22.8382  24.6333  24.6333  28.6988  28.6988
    31.3277  31.3277

          k = 0.3750 0.1250 0.6250 (   283 PWs)   bands (ev):

    11.4014  11.4014  12.7861  12.7861  13.1471  13.1471  15.2392  15.2392
    16.8789  16.8789  19.5396  19.5396  26.7744  26.7744  31.9764  31.9764
    34.7571  34.7571

          k =-0.1250-0.8750 0.1250 (   282 PWs)   bands (ev):

    10.7840  10.7840  11.2344  11.2344  15.8000  15.8000  16.9101  16.9101
    17.9860  17.9860  20.3552  20.3552  26.3672  26.3672  29.2333  29.2333
    31.0472  31.0472

          k =-0.3750 0.3750 0.3750 (   281 PWs)   bands (ev):

    10.1221  10.1221  13.2690  13.2690  14.3333  14.3333  14.8702  14.8702
    16.8990  16.8990  17.4666  17.4666  26.2479  26.2479  34.5192  34.5192
    38.0605  38.0605

          k = 0.3750-0.3750 1.1250 (   280 PWs)   bands (ev):

    11.5834  11.5834  12.6785  12.6785  13.7598  13.7598  15.1958  15.1958
    17.0709  17.0709  21.4660  21.4660  24.6723  24.6723  29.9113  29.9113
    35.7350  35.7351

     the Fermi energy is    17.7097 ev

!    total energy              =     -69.49203230 Ry
     Harris-Foulkes estimate   =     -69.49203230 Ry
     estimated scf accuracy    <          2.4E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      17.06731083 Ry
     hartree contribution      =       3.77047506 Ry
     xc contribution           =     -28.53653551 Ry
     ewald contribution        =     -61.79059399 Ry
     smearing contrib. (-TS)   =      -0.00268870 Ry

     convergence has been achieved in   5 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -22.57
  -0.00015344  -0.00000000  -0.00000000        -22.57     -0.00     -0.00
  -0.00000000  -0.00015344   0.00000000         -0.00    -22.57      0.00
  -0.00000000   0.00000000  -0.00015344         -0.00      0.00    -22.57


     Writing output data file Pt.save

     init_run     :      0.60s CPU      0.64s WALL (       1 calls)
     electrons    :      1.15s CPU      1.21s WALL (       1 calls)
     forces       :      0.05s CPU      0.05s WALL (       1 calls)
     stress       :      0.19s CPU      0.19s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.04s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.76s CPU      0.77s WALL (       6 calls)
     sum_band     :      0.26s CPU      0.29s WALL (       6 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (       6 calls)
     newd         :      0.14s CPU      0.16s WALL (       6 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     150 calls)
     cegterg      :      0.74s CPU      0.74s WALL (      60 calls)

     Called by sum_band:
     sum_band:bec :      0.02s CPU      0.05s WALL (      60 calls)
     addusdens    :      0.10s CPU      0.14s WALL (       6 calls)

     Called by *egterg:
     h_psi        :      0.40s CPU      0.39s WALL (     229 calls)
     s_psi        :      0.06s CPU      0.05s WALL (     229 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     159 calls)
     cdiaghg      :      0.15s CPU      0.15s WALL (     209 calls)

     Called by h_psi:
     h_psi:pot    :      0.40s CPU      0.39s WALL (     229 calls)
     h_psi:calbec :      0.07s CPU      0.04s WALL (     229 calls)
     vloc_psi     :      0.28s CPU      0.30s WALL (     229 calls)
     add_vuspsi   :      0.04s CPU      0.04s WALL (     229 calls)

     General routines
     calbec       :      0.08s CPU      0.07s WALL (     339 calls)
     fft          :      0.05s CPU      0.04s WALL (     149 calls)
     ffts         :      0.00s CPU      0.00s WALL (      48 calls)
     fftw         :      0.29s CPU      0.28s WALL (   14076 calls)
     interpolate  :      0.02s CPU      0.01s WALL (      48 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.11s CPU      0.10s WALL (   14273 calls)

     PWSCF        :     2.12s CPU         2.23s WALL


   This run was terminated on:  16:10:15   7Feb2017            

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