
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 13:23:32 

     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
               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         105      34     13                 1399      266      64
     Max         106      35     14                 1402      267      65
     Sum         421     139     55                 5601     1067     259



     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=            9
     kinetic-energy cutoff     =      24.0000  Ry
     charge density cutoff     =     288.0000  Ry
     convergence threshold     =      1.0E-08
     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)=   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           0.700

     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=    60  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0625000   0.0625000   0.0625000), wk =   0.0039062
        k(    2) = (   0.0625000   0.0625000   0.1875000), wk =   0.0117188
        k(    3) = (   0.0625000   0.0625000   0.3125000), wk =   0.0117188
        k(    4) = (   0.0625000   0.0625000   0.4375000), wk =   0.0117188
        k(    5) = (   0.0625000   0.0625000   0.5625000), wk =   0.0117188
        k(    6) = (   0.0625000   0.0625000   0.6875000), wk =   0.0117188
        k(    7) = (   0.0625000   0.0625000   0.8125000), wk =   0.0117188
        k(    8) = (   0.0625000   0.0625000   0.9375000), wk =   0.0117188
        k(    9) = (   0.0625000   0.1875000   0.1875000), wk =   0.0117188
        k(   10) = (   0.0625000   0.1875000   0.3125000), wk =   0.0234375
        k(   11) = (   0.0625000   0.1875000   0.4375000), wk =   0.0234375
        k(   12) = (   0.0625000   0.1875000   0.5625000), wk =   0.0234375
        k(   13) = (   0.0625000   0.1875000   0.6875000), wk =   0.0234375
        k(   14) = (   0.0625000   0.1875000   0.8125000), wk =   0.0234375
        k(   15) = (   0.0625000   0.1875000   0.9375000), wk =   0.0234375
        k(   16) = (   0.0625000   0.3125000   0.3125000), wk =   0.0117188
        k(   17) = (   0.0625000   0.3125000   0.4375000), wk =   0.0234375
        k(   18) = (   0.0625000   0.3125000   0.5625000), wk =   0.0234375
        k(   19) = (   0.0625000   0.3125000   0.6875000), wk =   0.0234375
        k(   20) = (   0.0625000   0.3125000   0.8125000), wk =   0.0234375
        k(   21) = (   0.0625000   0.3125000   0.9375000), wk =   0.0234375
        k(   22) = (   0.0625000   0.4375000   0.4375000), wk =   0.0117188
        k(   23) = (   0.0625000   0.4375000   0.5625000), wk =   0.0234375
        k(   24) = (   0.0625000   0.4375000   0.6875000), wk =   0.0234375
        k(   25) = (   0.0625000   0.4375000   0.8125000), wk =   0.0234375
        k(   26) = (   0.0625000   0.4375000   0.9375000), wk =   0.0234375
        k(   27) = (   0.0625000   0.5625000   0.5625000), wk =   0.0117188
        k(   28) = (   0.0625000   0.5625000   0.6875000), wk =   0.0234375
        k(   29) = (   0.0625000   0.5625000   0.8125000), wk =   0.0234375
        k(   30) = (   0.0625000   0.6875000   0.6875000), wk =   0.0117188
        k(   31) = (   0.0625000   0.6875000   0.8125000), wk =   0.0234375
        k(   32) = (   0.0625000   0.8125000   0.8125000), wk =   0.0117188
        k(   33) = (   0.1875000   0.1875000   0.1875000), wk =   0.0039062
        k(   34) = (   0.1875000   0.1875000   0.3125000), wk =   0.0117188
        k(   35) = (   0.1875000   0.1875000   0.4375000), wk =   0.0117188
        k(   36) = (   0.1875000   0.1875000   0.5625000), wk =   0.0117188
        k(   37) = (   0.1875000   0.1875000   0.6875000), wk =   0.0117188
        k(   38) = (   0.1875000   0.1875000   0.8125000), wk =   0.0117188
        k(   39) = (   0.1875000   0.3125000   0.3125000), wk =   0.0117188
        k(   40) = (   0.1875000   0.3125000   0.4375000), wk =   0.0234375
        k(   41) = (   0.1875000   0.3125000   0.5625000), wk =   0.0234375
        k(   42) = (   0.1875000   0.3125000   0.6875000), wk =   0.0234375
        k(   43) = (   0.1875000   0.3125000   0.8125000), wk =   0.0234375
        k(   44) = (   0.1875000   0.4375000   0.4375000), wk =   0.0117188
        k(   45) = (   0.1875000   0.4375000   0.5625000), wk =   0.0234375
        k(   46) = (   0.1875000   0.4375000   0.6875000), wk =   0.0234375
        k(   47) = (   0.1875000   0.4375000   0.8125000), wk =   0.0234375
        k(   48) = (   0.1875000   0.5625000   0.5625000), wk =   0.0117188
        k(   49) = (   0.1875000   0.5625000   0.6875000), wk =   0.0234375
        k(   50) = (   0.1875000   0.6875000   0.6875000), wk =   0.0117188
        k(   51) = (   0.3125000   0.3125000   0.3125000), wk =   0.0039062
        k(   52) = (   0.3125000   0.3125000   0.4375000), wk =   0.0117188
        k(   53) = (   0.3125000   0.3125000   0.5625000), wk =   0.0117188
        k(   54) = (   0.3125000   0.3125000   0.6875000), wk =   0.0117188
        k(   55) = (   0.3125000   0.4375000   0.4375000), wk =   0.0117188
        k(   56) = (   0.3125000   0.4375000   0.5625000), wk =   0.0234375
        k(   57) = (   0.3125000   0.4375000   0.6875000), wk =   0.0234375
        k(   58) = (   0.3125000   0.5625000   0.5625000), wk =   0.0117188
        k(   59) = (   0.4375000   0.4375000   0.4375000), wk =   0.0039062
        k(   60) = (   0.4375000   0.4375000   0.5625000), wk =   0.0117188

     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 >       2.01Mb

     Estimated total allocated dynamical RAM >       8.04Mb
     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

     Initial potential from superposition of free atoms

     starting charge    9.99966, renormalised to   10.00000
     Starting wfc are    6 randomized atomic wfcs +    3 random wfc

     total cpu time spent up to now is        0.5 secs

     per-process dynamical memory:    11.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  4.3

     total cpu time spent up to now is        1.0 secs

     total energy              =     -85.35981487 Ry
     Harris-Foulkes estimate   =     -85.36495636 Ry
     estimated scf accuracy    <       0.90084164 Ry

     total magnetization       =     1.84 Bohr mag/cell
     absolute magnetization    =     1.86 Bohr mag/cell

     iteration #  2     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  9.01E-03,  avg # of iterations =  3.2

     total cpu time spent up to now is        1.3 secs

     total energy              =     -85.54090502 Ry
     Harris-Foulkes estimate   =     -85.82955546 Ry
     estimated scf accuracy    <       0.87076119 Ry

     total magnetization       =     0.68 Bohr mag/cell
     absolute magnetization    =     0.79 Bohr mag/cell

     iteration #  3     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  8.71E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -85.71085888 Ry
     Harris-Foulkes estimate   =     -85.68409558 Ry
     estimated scf accuracy    <       0.04303146 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.10 Bohr mag/cell

     iteration #  4     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  4.30E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -85.72220420 Ry
     Harris-Foulkes estimate   =     -85.72165826 Ry
     estimated scf accuracy    <       0.00125898 Ry

     total magnetization       =     0.62 Bohr mag/cell
     absolute magnetization    =     0.74 Bohr mag/cell

     iteration #  5     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.26E-05,  avg # of iterations =  3.4

     total cpu time spent up to now is        2.3 secs

     total energy              =     -85.72251605 Ry
     Harris-Foulkes estimate   =     -85.72238263 Ry
     estimated scf accuracy    <       0.00011729 Ry

     total magnetization       =     0.62 Bohr mag/cell
     absolute magnetization    =     0.71 Bohr mag/cell

     iteration #  6     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.17E-06,  avg # of iterations =  3.4

     total cpu time spent up to now is        2.7 secs

     total energy              =     -85.72256135 Ry
     Harris-Foulkes estimate   =     -85.72257028 Ry
     estimated scf accuracy    <       0.00002956 Ry

     total magnetization       =     0.62 Bohr mag/cell
     absolute magnetization    =     0.69 Bohr mag/cell

     iteration #  7     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  2.96E-07,  avg # of iterations =  3.1

     total cpu time spent up to now is        3.0 secs

     total energy              =     -85.72256746 Ry
     Harris-Foulkes estimate   =     -85.72256728 Ry
     estimated scf accuracy    <       0.00000083 Ry

     total magnetization       =     0.62 Bohr mag/cell
     absolute magnetization    =     0.69 Bohr mag/cell

     iteration #  8     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  8.32E-09,  avg # of iterations =  3.3

     total cpu time spent up to now is        3.3 secs

     total energy              =     -85.72256762 Ry
     Harris-Foulkes estimate   =     -85.72256757 Ry
     estimated scf accuracy    <       0.00000012 Ry

     total magnetization       =     0.62 Bohr mag/cell
     absolute magnetization    =     0.69 Bohr mag/cell

     iteration #  9     ecut=    24.00 Ry     beta=0.70
     CG style diagonalization
     ethr =  1.20E-09,  avg # of iterations =  3.1

     Magnetic moment per site:
     atom:    1    charge:    8.6888    magn:    0.6538    constr:    0.0000

     total cpu time spent up to now is        3.7 secs

     End of self-consistent calculation

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

     the Fermi energy is    15.2988 ev

!    total energy              =     -85.72256763 Ry
     Harris-Foulkes estimate   =     -85.72256763 Ry
     estimated scf accuracy    <          9.5E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.29267440 Ry
     hartree contribution      =      14.34696671 Ry
     xc contribution           =     -29.60851062 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =       0.00034624 Ry

     total magnetization       =     0.62 Bohr mag/cell
     absolute magnetization    =     0.69 Bohr mag/cell

     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


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -22.01
  -0.00014963  -0.00000000  -0.00000000        -22.01     -0.00     -0.00
  -0.00000000  -0.00014963   0.00000000         -0.00    -22.01      0.00
  -0.00000000   0.00000000  -0.00014963         -0.00      0.00    -22.01


     Writing output data file ni.save

     init_run     :      0.28s CPU      0.35s WALL (       1 calls)
     electrons    :      2.67s CPU      3.23s WALL (       1 calls)
     forces       :      0.05s CPU      0.05s WALL (       1 calls)
     stress       :      0.14s CPU      0.17s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.07s CPU      0.06s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.21s CPU      2.73s WALL (       9 calls)
     sum_band     :      0.34s CPU      0.36s WALL (       9 calls)
     v_of_rho     :      0.04s CPU      0.03s WALL (      10 calls)
     newd         :      0.09s CPU      0.09s WALL (      10 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.06s WALL (    2520 calls)
     ccgdiagg     :      1.77s CPU      2.18s WALL (    1080 calls)
     wfcrot       :      0.44s CPU      0.55s WALL (    1080 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.01s WALL (    1080 calls)
     addusdens    :      0.10s CPU      0.11s WALL (       9 calls)

     Called by *cgdiagg:
     h_psi        :      1.24s CPU      1.57s WALL (   24739 calls)
     s_psi        :      0.21s CPU      0.26s WALL (   48398 calls)
     cdiaghg      :      0.06s CPU      0.06s WALL (    1080 calls)

     Called by h_psi:
     h_psi:pot    :      1.21s CPU      1.53s WALL (   24739 calls)
     h_psi:calbec :      0.18s CPU      0.25s WALL (   24739 calls)
     vloc_psi     :      0.87s CPU      1.06s WALL (   24739 calls)
     add_vuspsi   :      0.10s CPU      0.15s WALL (   24739 calls)
     h_1psi       :      1.11s CPU      1.41s WALL (   23659 calls)

     General routines
     calbec       :      0.39s CPU      0.47s WALL (   50078 calls)
     fft          :      0.02s CPU      0.04s WALL (     170 calls)
     ffts         :      0.00s CPU      0.00s WALL (      38 calls)
     fftw         :      0.81s CPU      0.94s WALL (   76478 calls)
     interpolate  :      0.00s CPU      0.00s WALL (      38 calls)
     davcio       :      0.00s CPU      0.00s WALL (     120 calls)

     Parallel routines
     fft_scatter  :      0.33s CPU      0.40s WALL (   76686 calls)

     PWSCF        :     3.42s CPU         4.11s WALL


   This run was terminated on:  13:23:36   6Dec2016            

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