
     Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:58 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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

     MPI processes distributed on     1 nodes
     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/degironc/QE/gitlab/fork/q-e/pseudo/Ni.pz-nd-rrkjus.UPF
     MD5 check sum: 1dd41f782accaa3d7277678a275dfa91
     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 >       7.76 MB

     Estimated total dynamical RAM >      31.03 MB
     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 wfcs are    6 randomized atomic wfcs +    3 random wfcs

     total cpu time spent up to now is        1.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  7.2

     total cpu time spent up to now is        2.2 secs

     total energy              =     -85.34832583 Ry
     Harris-Foulkes estimate   =     -85.36877745 Ry
     estimated scf accuracy    <       0.91681869 Ry

     total magnetization       =     1.85 Bohr mag/cell
     absolute magnetization    =     1.87 Bohr mag/cell

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  9.17E-03,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.9 secs

     total energy              =     -85.52647415 Ry
     Harris-Foulkes estimate   =     -85.84524035 Ry
     estimated scf accuracy    <       0.94804042 Ry

     total magnetization       =     0.66 Bohr mag/cell
     absolute magnetization    =     0.78 Bohr mag/cell

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  9.17E-03,  avg # of iterations =  4.8

     total cpu time spent up to now is        3.5 secs

     total energy              =     -85.71110669 Ry
     Harris-Foulkes estimate   =     -85.68360031 Ry
     estimated scf accuracy    <       0.04450963 Ry

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

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  4.45E-04,  avg # of iterations =  3.4

     total cpu time spent up to now is        4.0 secs

     total energy              =     -85.72217276 Ry
     Harris-Foulkes estimate   =     -85.72176964 Ry
     estimated scf accuracy    <       0.00140772 Ry

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

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  1.41E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is        4.6 secs

     total energy              =     -85.72252321 Ry
     Harris-Foulkes estimate   =     -85.72243714 Ry
     estimated scf accuracy    <       0.00005584 Ry

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

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  5.58E-07,  avg # of iterations =  4.9

     total cpu time spent up to now is        5.2 secs

     total energy              =     -85.72255836 Ry
     Harris-Foulkes estimate   =     -85.72255206 Ry
     estimated scf accuracy    <       0.00007962 Ry

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

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  5.58E-07,  avg # of iterations =  4.5

     total cpu time spent up to now is        5.9 secs

     total energy              =     -85.72256778 Ry
     Harris-Foulkes estimate   =     -85.72256472 Ry
     estimated scf accuracy    <       0.00000681 Ry

     total magnetization       =     0.63 Bohr mag/cell
     absolute magnetization    =     0.69 Bohr mag/cell

     iteration #  8     ecut=    24.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  6.81E-08,  avg # of iterations =  3.2

     total cpu time spent up to now is        6.3 secs

     total energy              =     -85.72256763 Ry
     Harris-Foulkes estimate   =     -85.72256747 Ry
     estimated scf accuracy    <       0.00000030 Ry

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

     iteration #  9     ecut=    24.00 Ry     beta= 0.70
     PPCG style diagonalization
     ethr =  2.97E-09,  avg # of iterations =  4.6

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

     total cpu time spent up to now is        6.9 secs

     End of self-consistent calculation

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

     the Fermi energy is    15.2986 ev

!    total energy              =     -85.72256763 Ry
     Harris-Foulkes estimate   =     -85.72256763 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.29258125 Ry
     hartree contribution      =      14.34709831 Ry
     xc contribution           =     -29.60854991 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =       0.00034708 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=  -21.56
  -0.00014656   0.00000000   0.00000000        -21.56      0.00      0.00
   0.00000000  -0.00014656   0.00000000          0.00    -21.56      0.00
   0.00000000   0.00000000  -0.00014656          0.00      0.00    -21.56


     Writing output data file ni.save/

     init_run     :      0.31s CPU      0.33s WALL (       1 calls)
     electrons    :      5.30s CPU      5.88s WALL (       1 calls)
     forces       :      0.06s CPU      0.06s WALL (       1 calls)
     stress       :      0.16s CPU      0.16s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.08s CPU      0.10s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
     hinit0       :      0.20s CPU      0.21s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.78s CPU      5.28s WALL (       9 calls)
     sum_band     :      0.40s CPU      0.47s WALL (       9 calls)
     v_of_rho     :      0.03s CPU      0.04s WALL (      10 calls)
     newd         :      0.07s CPU      0.08s WALL (      10 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.06s CPU      0.08s WALL (    2520 calls)
     ppcg_k       :      4.04s CPU      4.51s WALL (    1080 calls)
     wfcrot       :      0.76s CPU      0.78s WALL (    1080 calls)

     Called by sum_band:
     sum_band:bec :      0.01s CPU      0.02s WALL (    1080 calls)
     addusdens    :      0.12s CPU      0.12s WALL (       9 calls)

     Called by ppcg_*:
     h_psi        :      2.54s CPU      2.73s WALL (    5393 calls)
     s_psi        :      0.17s CPU      0.19s WALL (    5393 calls)
     cdiaghg      :      0.20s CPU      0.22s WALL (    2197 calls)

     Called by h_psi:
     h_psi:pot    :      2.53s CPU      2.71s WALL (    5393 calls)
     h_psi:calbec :      0.20s CPU      0.21s WALL (    5393 calls)
     vloc_psi     :      2.18s CPU      2.28s WALL (    5393 calls)
     add_vuspsi   :      0.13s CPU      0.19s WALL (    5393 calls)

     General routines
     calbec       :      0.22s CPU      0.27s WALL (    7073 calls)
     fft          :      0.04s CPU      0.02s WALL (     116 calls)
     ffts         :      0.00s CPU      0.00s WALL (      38 calls)
     fftw         :      2.05s CPU      2.18s WALL (  102174 calls)
     interpolate  :      0.01s CPU      0.00s WALL (      20 calls)

     Parallel routines
     fft_scatt_xy :      0.35s CPU      0.35s WALL (  102328 calls)
     fft_scatt_yz :      0.68s CPU      0.73s WALL (  102328 calls)

     PWSCF        :     6.59s CPU         7.23s WALL


   This run was terminated on:  12:42: 5  26Jul2018            

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