
     Program PWSCF v.6.0 (svn rev. 13286) starts on  7Feb2017 at 15:26:13 

     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     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

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

               file Ni.pz-nd-rrkjus.UPF: wavefunction(s)  4S 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         210      69     27                 2799      533     141
     Max         211      70     28                 2802      534     142
     Sum         421     139     55                 5601     1067     283



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.4800  a.u.
     unit-cell volume          =      68.0244 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      24.0000  Ry
     charge density cutoff     =     288.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=   6.480000  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 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 


     atomic species   valence    mass     pseudopotential
        Ni            10.00    58.69000     Ni( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Ni           0.800

     48 Sym. Ops., with inversion, found



   Cartesian axes

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

     number of k points=   145 (tetrahedron method)

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

     Dense  grid:     5601 G-vectors     FFT dimensions: (  25,  25,  25)

     Smooth grid:     1067 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       1.38MB

     Estimated total allocated dynamical RAM >       2.75MB
     Generating pointlists ...
     new r_m :   0.2917 (alat units)  1.8901 (a.u.) for type    1

     Check: negative/imaginary core charge=   -0.000015    0.000000

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

     Starting wfc are    6 randomized atomic wfcs +    2 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.00E-12,  avg # of iterations = 18.2

     total cpu time spent up to now is        4.2 secs

     End of band structure calculation

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

     the Fermi energy is    15.3269 ev

     Writing output data file ni.save

     init_run     :      0.43s CPU      0.43s WALL (       1 calls)
     electrons    :      2.67s CPU      2.80s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      2.16s CPU      2.29s 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    :      0.01s CPU      0.01s WALL (     290 calls)
     cegterg      :      2.02s CPU      2.15s WALL (     371 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.95s CPU      0.98s WALL (    5951 calls)
     s_psi        :      0.09s CPU      0.08s WALL (    5951 calls)
     g_psi        :      0.00s CPU      0.01s WALL (    5290 calls)
     cdiaghg      :      0.69s CPU      0.78s WALL (    5580 calls)

     Called by h_psi:
     h_psi:pot    :      0.94s CPU      0.97s WALL (    5951 calls)
     h_psi:calbec :      0.08s CPU      0.09s WALL (    5951 calls)
     vloc_psi     :      0.74s CPU      0.79s WALL (    5951 calls)
     add_vuspsi   :      0.11s CPU      0.08s WALL (    5951 calls)

     General routines
     calbec       :      0.08s CPU      0.08s WALL (    5951 calls)
     fft          :      0.00s CPU      0.00s WALL (       9 calls)
     ffts         :      0.00s CPU      0.00s WALL (       2 calls)
     fftw         :      0.56s CPU      0.61s WALL (   58086 calls)
     interpolate  :      0.00s CPU      0.00s WALL (       2 calls)
     davcio       :      0.01s CPU      0.00s WALL (     290 calls)

     Parallel routines
     fft_scatter  :      0.20s CPU      0.17s WALL (   58097 calls)

     PWSCF        :     4.23s CPU         4.37s WALL


   This run was terminated on:  15:26:18   7Feb2017            

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