
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 15:20:37 

     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     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     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

     Atomic positions and unit cell read from directory:
     /home/pietro/espresso-svn/tempdir/Pt.save/


     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         118      55     20                 1712      556     114
     Max         119      56     22                 1715      558     115
     Sum         475     223     85                 6855     2229     459



     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
     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=     8  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
        k(    2) = (   0.1000000   0.0000000   0.0000000), wk =   0.1250000
        k(    3) = (   1.0000000   0.0000000   0.0000000), wk =   0.1250000
        k(    4) = (   0.4000000   0.2000000   0.1000000), wk =   0.1250000
        k(    5) = (   0.4000000   0.4000000   0.0000000), wk =   0.1250000
        k(    6) = (   0.4000000   0.4000000   0.4000000), wk =   0.1250000
        k(    7) = (   0.5000000   0.5000000   0.5000000), wk =   0.1250000
        k(    8) = (   0.7500000   0.7500000   0.0000000), wk =   0.1250000

     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 >       1.79Mb

     Estimated total allocated dynamical RAM >       7.17Mb

     Check: negative/imaginary core charge=   -0.000004    0.000000

     The potential is recalculated from file :
     /home/pietro/espresso-svn/tempdir/Pt.save/charge-density.dat

     Starting wfc are   12 randomized atomic wfcs +    6 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.00E-10,  avg # of iterations = 17.0

     total cpu time spent up to now is        1.2 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (   283 PWs)   bands (ev):

     7.2728   7.2728  13.2971  13.2971  13.2971  13.2971  14.2907  14.2907
    16.1186  16.1186  16.1186  16.1186  34.8403  34.8403  38.3612  38.3612
    39.6541  39.6541

          k = 0.1000 0.0000 0.0000 (   283 PWs)   bands (ev):

     7.4060   7.4060  13.2651  13.2651  13.3540  13.3540  14.3145  14.3145
    16.0330  16.0330  16.1501  16.1501  35.0226  35.0226  38.0756  38.0756
    39.1253  39.1253

          k = 1.0000 0.0000 0.0000 (   286 PWs)   bands (ev):

    10.4415  10.4415  10.8729  10.8729  17.3737  17.3737  17.6768  17.6768
    18.6587  18.6587  19.1027  19.1027  26.2686  26.2686  28.7375  28.7375
    30.2808  30.2808

          k = 0.4000 0.2000 0.1000 (   290 PWs)   bands (ev):

     9.6596   9.6596  12.6763  12.6763  13.6731  13.6731  14.9432  14.9432
    15.7177  15.7177  16.9325  16.9325  32.0503  32.0503  35.7818  35.7818
    37.6057  37.6057

          k = 0.4000 0.4000 0.0000 (   289 PWs)   bands (ev):

    10.6362  10.6362  12.6771  12.6771  13.5162  13.5162  15.0202  15.0202
    15.4542  15.4542  18.0748  18.0748  30.3505  30.3505  32.8951  32.8951
    37.6060  37.6060

          k = 0.4000 0.4000 0.4000 (   281 PWs)   bands (ev):

    10.1552  10.1552  13.2265  13.2265  14.2762  14.2762  15.3892  15.3892
    17.0673  17.0673  17.6315  17.6315  25.3708  25.3708  34.2925  34.2925
    37.6881  37.6881

          k = 0.5000 0.5000 0.5000 (   272 PWs)   bands (ev):

    10.1739  10.1739  13.1418  13.1418  14.1581  14.1581  16.9034  16.9034
    17.2989  17.2989  17.9629  17.9629  23.3573  23.3573  33.8780  33.8780
    36.9541  36.9541

          k = 0.7500 0.7500 0.0000 (   276 PWs)   bands (ev):

    11.2367  11.2367  11.9860  11.9860  14.5665  14.5665  16.2488  16.2488
    17.5329  17.5329  23.3261  23.3261  24.2246  24.2246  27.5534  27.5534
    32.6917  32.6917

     the Fermi energy is    17.4572 ev

     Writing output data file Pt.save

     init_run     :      0.28s CPU      0.36s WALL (       1 calls)
     electrons    :      0.63s CPU      0.69s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.62s CPU      0.69s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       1 calls)
     newd         :      0.02s CPU      0.03s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (       8 calls)
     cegterg      :      0.58s CPU      0.65s WALL (       9 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.18s CPU      0.23s WALL (     153 calls)
     s_psi        :      0.03s CPU      0.03s WALL (     153 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     136 calls)
     cdiaghg      :      0.23s CPU      0.23s WALL (     144 calls)

     Called by h_psi:
     h_psi:pot    :      0.18s CPU      0.23s WALL (     153 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (     153 calls)
     vloc_psi     :      0.14s CPU      0.17s WALL (     153 calls)
     add_vuspsi   :      0.02s CPU      0.03s WALL (     153 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (     153 calls)
     fft          :      0.00s CPU      0.01s WALL (      12 calls)
     ffts         :      0.00s CPU      0.00s WALL (       4 calls)
     fftw         :      0.12s CPU      0.13s WALL (    6396 calls)
     interpolate  :      0.00s CPU      0.00s WALL (       4 calls)
     davcio       :      0.00s CPU      0.00s WALL (       8 calls)

     Parallel routines
     fft_scatter  :      0.06s CPU      0.05s WALL (    6412 calls)

     PWSCF        :     1.17s CPU         1.34s WALL


   This run was terminated on:  15:20:38   6Dec2016            

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