
     Program PWSCF v.6.0 (svn rev. 13188M) starts on  7Dec2016 at 13:15:13 

     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

     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         145      60     18                 2350      605     102
     Max         146      61     19                 2353      606     104
     Sum         583     241     73                 9409     2421     411



     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5500  a.u.
     unit-cell volume          =     107.5922 (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     =     300.0000  Ry
     convergence threshold     =      1.0E-12
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     Non magnetic calculation with spin-orbit


     celldm(1)=   7.550000  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-pbe-n-rrkjus.UPF
     MD5 check sum: f1163e321df7e874ff6c87b26313b9cd
     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=     2  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.2500000   0.2500000   0.2500000), wk =   0.2500000
        k(    2) = (   0.2500000  -0.2500000   0.7500000), wk =   0.7500000

     Dense  grid:     9409 G-vectors     FFT dimensions: (  30,  30,  30)

     Smooth grid:     2421 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       5.05Mb

     Estimated total allocated dynamical RAM >      20.19Mb

     Initial potential from superposition of free atoms

     starting charge    9.99986, 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:    10.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.0

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

     Davidson diagonalization with overlap
     ethr =  1.72E-05,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.9 secs

     total energy              =     -90.21399112 Ry
     Harris-Foulkes estimate   =     -90.21455752 Ry
     estimated scf accuracy    <       0.00190135 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -90.21429831 Ry
     Harris-Foulkes estimate   =     -90.21444278 Ry
     estimated scf accuracy    <       0.00031629 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.16E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -90.21437282 Ry
     Harris-Foulkes estimate   =     -90.21437323 Ry
     estimated scf accuracy    <       0.00002739 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.74E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -90.21437557 Ry
     Harris-Foulkes estimate   =     -90.21437556 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.58E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -90.21437568 Ry
     Harris-Foulkes estimate   =     -90.21437569 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -90.21437568 Ry
     Harris-Foulkes estimate   =     -90.21437569 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.65E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -90.21437569 Ry
     Harris-Foulkes estimate   =     -90.21437569 Ry
     estimated scf accuracy    <          7.6E-12 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -90.21437568 Ry
     Harris-Foulkes estimate   =     -90.21437568 Ry
     estimated scf accuracy    <          1.6E-12 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

          k =-0.2500 0.2500 0.2500 (   302 PWs)   bands (ev):

     8.9305   8.9305  12.7054  12.7054  12.9119  12.9119  14.1045  14.1045
    15.2417  15.2417  15.8177  15.8177  29.8118  29.8118  34.7512  34.7512
    38.2229  38.2229

          k = 0.2500-0.2500 0.7500 (   298 PWs)   bands (ev):

    10.8397  10.8397  11.8852  11.8852  13.3010  13.3010  14.8260  14.8260
    16.8893  16.8893  19.5990  19.5990  23.8498  23.8498  30.2151  30.2151
    32.4551  32.4551

     the Fermi energy is    16.9877 ev

!    total energy              =     -90.21437568 Ry
     Harris-Foulkes estimate   =     -90.21437568 Ry
     estimated scf accuracy    <          1.6E-15 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      16.16438155 Ry
     hartree contribution      =       4.16682734 Ry
     xc contribution           =     -49.81526546 Ry
     ewald contribution        =     -60.72664999 Ry
     smearing contrib. (-TS)   =      -0.00366913 Ry

     convergence has been achieved in   9 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

     Writing output data file Pt_pbe.save

     init_run     :      0.36s CPU      0.50s WALL (       1 calls)
     electrons    :      1.00s CPU      1.20s WALL (       1 calls)
     forces       :      0.05s CPU      0.06s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.01s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.28s CPU      0.33s WALL (      10 calls)
     sum_band     :      0.31s CPU      0.39s WALL (      10 calls)
     v_of_rho     :      0.08s CPU      0.09s WALL (      10 calls)
     newd         :      0.31s CPU      0.35s WALL (      10 calls)
     mix_rho      :      0.02s CPU      0.03s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      44 calls)
     cegterg      :      0.26s CPU      0.31s WALL (      20 calls)

     Called by sum_band:
     sum_band:bec :      0.03s CPU      0.03s WALL (      20 calls)
     addusdens    :      0.22s CPU      0.28s WALL (      10 calls)

     Called by *egterg:
     h_psi        :      0.10s CPU      0.17s WALL (      65 calls)
     s_psi        :      0.02s CPU      0.02s WALL (      65 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      43 calls)
     cdiaghg      :      0.08s CPU      0.06s WALL (      61 calls)

     Called by h_psi:
     h_psi:pot    :      0.10s CPU      0.17s WALL (      65 calls)
     h_psi:calbec :      0.01s CPU      0.02s WALL (      65 calls)
     vloc_psi     :      0.09s CPU      0.13s WALL (      65 calls)
     add_vuspsi   :      0.00s CPU      0.02s WALL (      65 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (      93 calls)
     fft          :      0.13s CPU      0.21s WALL (     315 calls)
     ffts         :      0.01s CPU      0.01s WALL (      80 calls)
     fftw         :      0.10s CPU      0.13s WALL (    4372 calls)
     interpolate  :      0.05s CPU      0.04s WALL (      80 calls)
     davcio       :      0.00s CPU      0.00s WALL (       2 calls)

     Parallel routines
     fft_scatter  :      0.13s CPU      0.20s WALL (    4767 calls)

     PWSCF        :     1.64s CPU         2.00s WALL


   This run was terminated on:  13:15:15   7Dec2016            

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