
     Program PWSCF v.6.0 (svn rev. 13286) starts on  8Feb2017 at 10:23:36 

     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 CELL_PARAMETERS card

     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
               file Ni.pz-nd-rrkjus.UPF: wavefunction(s)  4S renormalized
               file O.pz-rrkjus.UPF: wavefunction(s)  2S renormalized

     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         189     189     60                 2513     2513     469
     Max         190     190     61                 2516     2516     472
     Sum         379     379    121                 5029     5029     941



     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.9266  a.u.
     unit-cell volume          =     124.5113 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     number of electrons       =        16.00
     number of Kohn-Sham states=           11
     kinetic-energy cutoff     =      45.0000  Ry
     charge density cutoff     =     180.0000  Ry
     convergence threshold     =      1.0E-05
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=   7.926648  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) = (   0.000000   0.500000   0.500000 )  
               a(2) = (   0.500000   0.000000   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 Ni read from file:
     /home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
     MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1203 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 0 coefficients 


     PseudoPot. # 2 for O  read from file:
     /home/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF
     MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1269 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Ni            10.00     1.00000     Ni( 1.00)
        O              6.00     1.00000     O ( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ni  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           O   tau(   2) = (   0.5000000   0.5000000   0.5000000  )

     number of k points=     8  gaussian smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0312500
        k(    2) = (   0.2500000   0.2500000  -0.2500000), wk =   0.2500000
        k(    3) = (  -0.5000000  -0.5000000   0.5000000), wk =   0.1250000
        k(    4) = (   0.5000000   0.0000000   0.0000000), wk =   0.1875000
        k(    5) = (  -0.2500000  -0.7500000   0.7500000), wk =   0.7500000
        k(    6) = (   0.0000000  -0.5000000   0.5000000), wk =   0.3750000
        k(    7) = (  -1.0000000   0.0000000   0.0000000), wk =   0.0937500
        k(    8) = (  -1.0000000   0.5000000   0.0000000), wk =   0.1875000

     Dense  grid:     5029 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       2.61MB

     Estimated total allocated dynamical RAM >       5.23MB

     Check: negative/imaginary core charge=   -0.000114    0.000000

     Initial potential from superposition of free atoms

     starting charge   15.99966, renormalised to   16.00000
     Starting wfc are   10 randomized atomic wfcs +    1 random wfc

     total cpu time spent up to now is        0.9 secs

     per-process dynamical memory:    11.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    45.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.1

     negative rho (up, down):  7.025E-06 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =    -117.04141009 Ry
     Harris-Foulkes estimate   =    -117.68336845 Ry
     estimated scf accuracy    <       0.78613502 Ry

     iteration #  2     ecut=    45.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.91E-03,  avg # of iterations =  2.1

     total cpu time spent up to now is        1.1 secs

     total energy              =    -116.87984931 Ry
     Harris-Foulkes estimate   =    -118.44124112 Ry
     estimated scf accuracy    <       4.62533904 Ry

     iteration #  3     ecut=    45.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.91E-03,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.1 secs

     total energy              =    -117.50975170 Ry
     Harris-Foulkes estimate   =    -117.51565496 Ry
     estimated scf accuracy    <       0.01489189 Ry

     iteration #  4     ecut=    45.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.31E-05,  avg # of iterations =  2.6

     total cpu time spent up to now is        1.2 secs

     total energy              =    -117.51300594 Ry
     Harris-Foulkes estimate   =    -117.51365737 Ry
     estimated scf accuracy    <       0.00199836 Ry

     iteration #  5     ecut=    45.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-05,  avg # of iterations =  2.5

     negative rho (up, down):  6.118E-07 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =    -117.51329993 Ry
     Harris-Foulkes estimate   =    -117.51330520 Ry
     estimated scf accuracy    <       0.00001074 Ry

     iteration #  6     ecut=    45.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.71E-08,  avg # of iterations =  2.4

     negative rho (up, down):  3.224E-06 0.000E+00

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   609 PWs)   bands (ev):

    -8.6486   8.3205   8.3205   8.3205   9.5801   9.5801   9.5801   9.7123
     9.7123  12.9829  29.1480

          k = 0.2500 0.2500-0.2500 (   631 PWs)   bands (ev):

    -8.0188   5.3311   6.7884   6.7884   9.9767   9.9767  10.1721  11.4704
    11.4704  15.6162  23.5531

          k =-0.5000-0.5000 0.5000 (   628 PWs)   bands (ev):

    -7.2634   3.2935   5.9944   5.9944  10.3876  10.3876  10.7557  12.5522
    12.5522  17.0004  21.1680

          k = 0.5000 0.0000 0.0000 (   632 PWs)   bands (ev):

    -7.8813   5.0373   7.3497   7.3497   9.0886   9.9026  10.5882  10.5882
    10.9535  16.7435  24.4619

          k =-0.2500-0.7500 0.7500 (   637 PWs)   bands (ev):

    -7.2333   4.3024   5.7537   6.4203   9.7097  10.4982  10.6956  11.3831
    11.3987  18.8073  21.0765

          k = 0.0000-0.5000 0.5000 (   636 PWs)   bands (ev):

    -7.3889   4.3084   5.9754   6.1189  10.1717  10.3059  10.6306  10.8169
    12.4713  18.3311  22.2541

          k =-1.0000 0.0000 0.0000 (   636 PWs)   bands (ev):

    -7.1887   4.5161   7.0610   7.0610   8.6158  10.0964  10.6291  10.6629
    10.6629  17.5597  21.7361

          k =-1.0000 0.5000 0.0000 (   648 PWs)   bands (ev):

    -7.0828   5.3209   5.3209   5.6996  10.2582  10.2582  10.4988  10.6636
    11.3116  19.8026  21.9687

     the Fermi energy is    11.3675 ev

!    total energy              =    -117.51330172 Ry
     Harris-Foulkes estimate   =    -117.51330596 Ry
     estimated scf accuracy    <       0.00000497 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -7.96034530 Ry
     hartree contribution      =      21.97717019 Ry
     xc contribution           =     -36.36361122 Ry
     ewald contribution        =     -95.16117712 Ry
     smearing contrib. (-TS)   =      -0.00533828 Ry

     convergence has been achieved in   6 iterations

     Writing output data file NiO.save

     init_run     :      0.77s CPU      0.78s WALL (       1 calls)
     electrons    :      0.53s CPU      0.53s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.36s CPU      0.36s WALL (       6 calls)
     sum_band     :      0.11s CPU      0.11s WALL (       6 calls)
     v_of_rho     :      0.01s CPU      0.01s WALL (       7 calls)
     newd         :      0.05s CPU      0.05s WALL (       7 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     104 calls)
     cegterg      :      0.36s CPU      0.34s WALL (      48 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      48 calls)
     addusdens    :      0.05s CPU      0.05s WALL (       6 calls)

     Called by *egterg:
     h_psi        :      0.26s CPU      0.26s WALL (     176 calls)
     s_psi        :      0.02s CPU      0.02s WALL (     176 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     120 calls)
     cdiaghg      :      0.04s CPU      0.03s WALL (     168 calls)

     Called by h_psi:
     h_psi:pot    :      0.26s CPU      0.25s WALL (     176 calls)
     h_psi:calbec :      0.01s CPU      0.02s WALL (     176 calls)
     vloc_psi     :      0.22s CPU      0.21s WALL (     176 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (     176 calls)

     General routines
     calbec       :      0.02s CPU      0.03s WALL (     224 calls)
     fft          :      0.00s CPU      0.01s WALL (      41 calls)
     fftw         :      0.24s CPU      0.23s WALL (    3386 calls)
     davcio       :      0.00s CPU      0.00s WALL (       8 calls)

     Parallel routines
     fft_scatter  :      0.02s CPU      0.03s WALL (    3427 calls)

     PWSCF        :     1.43s CPU         1.45s WALL


   This run was terminated on:  10:23:38   8Feb2017            

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