
     Program PWSCF v.6.0 (svn rev. 13286) starts on  8Feb2017 at 10:23:38 

     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

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

               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     69                 2513     2513     518
     Max         190     190     70                 2516     2516     519
     Sum         379     379    139                 5029     5029    1037



     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
     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)

     No symmetry 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=  1728  gaussian smearing, width (Ry)=  0.0100

     Number of k-points >= 100: set verbosity='high' to print them.

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

     Estimated max dynamical RAM per process >       1.48MB

     Estimated total allocated dynamical RAM >       2.97MB

     Check: negative/imaginary core charge=   -0.000114    0.000000

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


     negative rho (up, down):  3.224E-06 0.000E+00
     Starting wfc are   10 randomized atomic wfcs +    1 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  6.25E-09,  avg # of iterations = 13.1

     total cpu time spent up to now is       53.2 secs

     End of band structure calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is    11.2816 ev

     Writing output data file NiO.save

     init_run     :      0.79s CPU      0.80s WALL (       1 calls)
     electrons    :     51.47s CPU     52.26s 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      :     51.44s CPU     52.22s WALL (       1 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       1 calls)
     newd         :      0.01s CPU      0.01s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      0.24s CPU      0.26s WALL (    1728 calls)
     cegterg      :     46.20s CPU     46.82s WALL (    1741 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :     30.06s CPU     30.78s WALL (   26041 calls)
     s_psi        :      2.19s CPU      2.31s WALL (   26041 calls)
     g_psi        :      0.17s CPU      0.18s WALL (   22572 calls)
     cdiaghg      :      6.70s CPU      6.52s WALL (   24300 calls)

     Called by h_psi:
     h_psi:pot    :     29.97s CPU     30.65s WALL (   26041 calls)
     h_psi:calbec :      2.54s CPU      2.55s WALL (   26041 calls)
     vloc_psi     :     25.22s CPU     25.74s WALL (   26041 calls)
     add_vuspsi   :      2.15s CPU      2.31s WALL (   26041 calls)

     General routines
     calbec       :      2.51s CPU      2.52s WALL (   26041 calls)
     fft          :      0.01s CPU      0.01s WALL (       5 calls)
     fftw         :     23.47s CPU     23.85s WALL (  333208 calls)
     davcio       :      0.12s CPU      0.11s WALL (    3456 calls)

     Parallel routines
     fft_scatter  :      3.33s CPU      3.34s WALL (  333213 calls)

     PWSCF        :    54.44s CPU        55.53s WALL


   This run was terminated on:  10:24:33   8Feb2017            

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