
     Program PWSCF v.6.0 (svn rev. 13286) starts on  7Feb2017 at 14:57:39 

     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

     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.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


   Info: using nr1, nr2, nr3 values from input

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         225      81     30                 3210      705     165
     Max         226      82     31                 3213      706     166
     Sum         451     163     61                 6423     1411     331



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6500  a.u.
     unit-cell volume          =      73.5199 (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     =      27.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     celldm(1)=   6.650000  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.pbe-nd-rrkjus.UPF
     MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
     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    58.69340     Ni( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Ni           0.500

     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=    10  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0312500
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.0937500
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.0937500
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.0937500
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.0937500
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.1875000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.1875000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.0937500
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0312500
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.0937500

     Dense  grid:     6423 G-vectors     FFT dimensions: (  27,  27,  27)

     Smooth grid:     1411 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       3.75MB

     Estimated total allocated dynamical RAM >       7.50MB
     Generating pointlists ...
     new r_m :   0.2917 (alat units)  1.9397 (a.u.) for type    1

     Check: negative/imaginary core charge=   -0.000020    0.000000

     Initial potential from superposition of free atoms

     starting charge    9.99954, 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:     9.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.4

     total cpu time spent up to now is        0.6 secs

     total energy              =     -85.61591071 Ry
     Harris-Foulkes estimate   =     -85.78360010 Ry
     estimated scf accuracy    <       0.60107366 Ry

     total magnetization       =     1.63 Bohr mag/cell
     absolute magnetization    =     1.65 Bohr mag/cell

     iteration #  2     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.01E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -85.74803354 Ry
     Harris-Foulkes estimate   =     -86.04532947 Ry
     estimated scf accuracy    <       0.81383696 Ry

     total magnetization       =     0.70 Bohr mag/cell
     absolute magnetization    =     0.75 Bohr mag/cell

     iteration #  3     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.01E-03,  avg # of iterations =  1.1

     total cpu time spent up to now is        0.8 secs

     total energy              =     -85.88900831 Ry
     Harris-Foulkes estimate   =     -85.86962947 Ry
     estimated scf accuracy    <       0.02586590 Ry

     total magnetization       =     0.85 Bohr mag/cell
     absolute magnetization    =     1.00 Bohr mag/cell

     iteration #  4     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-04,  avg # of iterations =  1.3

     total cpu time spent up to now is        0.9 secs

     total energy              =     -85.89669540 Ry
     Harris-Foulkes estimate   =     -85.89648396 Ry
     estimated scf accuracy    <       0.00091247 Ry

     total magnetization       =     0.72 Bohr mag/cell
     absolute magnetization    =     0.84 Bohr mag/cell

     iteration #  5     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.12E-06,  avg # of iterations =  1.9

     total cpu time spent up to now is        1.0 secs

     total energy              =     -85.89690034 Ry
     Harris-Foulkes estimate   =     -85.89690651 Ry
     estimated scf accuracy    <       0.00010857 Ry

     total magnetization       =     0.70 Bohr mag/cell
     absolute magnetization    =     0.82 Bohr mag/cell

     iteration #  6     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-06,  avg # of iterations =  1.6

     total cpu time spent up to now is        1.1 secs

     total energy              =     -85.89695547 Ry
     Harris-Foulkes estimate   =     -85.89693364 Ry
     estimated scf accuracy    <       0.00005069 Ry

     total magnetization       =     0.71 Bohr mag/cell
     absolute magnetization    =     0.81 Bohr mag/cell

     iteration #  7     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.07E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -85.89695572 Ry
     Harris-Foulkes estimate   =     -85.89695516 Ry
     estimated scf accuracy    <       0.00000110 Ry

     total magnetization       =     0.71 Bohr mag/cell
     absolute magnetization    =     0.81 Bohr mag/cell

     iteration #  8     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-08,  avg # of iterations =  2.1

     total cpu time spent up to now is        1.2 secs

     total energy              =     -85.89695651 Ry
     Harris-Foulkes estimate   =     -85.89695625 Ry
     estimated scf accuracy    <       0.00000058 Ry

     total magnetization       =     0.71 Bohr mag/cell
     absolute magnetization    =     0.80 Bohr mag/cell

     iteration #  9     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.80E-09,  avg # of iterations =  1.2

     total cpu time spent up to now is        1.3 secs

     total energy              =     -85.89695658 Ry
     Harris-Foulkes estimate   =     -85.89695648 Ry
     estimated scf accuracy    <       0.00000020 Ry

     total magnetization       =     0.71 Bohr mag/cell
     absolute magnetization    =     0.80 Bohr mag/cell

     iteration # 10     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -85.89695659 Ry
     Harris-Foulkes estimate   =     -85.89695658 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     0.71 Bohr mag/cell
     absolute magnetization    =     0.80 Bohr mag/cell

     iteration # 11     ecut=    27.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-10,  avg # of iterations =  1.0

     Magnetic moment per site:
     atom:    1    charge:    8.7386    magn:    0.7488    constr:    0.0000

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k =-0.1250 0.1250 0.1250 (   172 PWs)   bands (ev):

     5.8696  11.5737  11.8317  11.8317  12.8611  12.8611  35.2151  39.1170
    41.0562

          k =-0.3750 0.3750-0.1250 (   171 PWs)   bands (ev):

     8.5749  11.2499  11.8341  12.1285  12.7519  13.6726  27.1041  32.6457
    39.6758

          k = 0.3750-0.3750 0.6250 (   172 PWs)   bands (ev):

     9.6622  11.5165  11.9825  12.1969  13.5532  15.4846  20.4981  33.7467
    36.0278

          k = 0.1250-0.1250 0.3750 (   169 PWs)   bands (ev):

     7.3630  11.1755  12.0270  12.1374  12.6933  13.1367  31.2697  36.2533
    36.8261

          k =-0.1250 0.6250 0.1250 (   178 PWs)   bands (ev):

     9.3858  10.5801  12.0472  12.7102  13.4795  13.7865  28.1567  31.5071
    32.3293

          k = 0.6250-0.1250 0.8750 (   179 PWs)   bands (ev):

    10.3858  10.6410  11.6236  12.9145  13.5150  19.0389  22.3264  26.0099
    28.3109

          k = 0.3750 0.1250 0.6250 (   174 PWs)   bands (ev):

    10.0138  11.0551  11.4267  12.4905  13.2322  15.3089  24.0930  29.7560
    32.8979

          k =-0.1250-0.8750 0.1250 (   176 PWs)   bands (ev):

     9.7772  10.1642  12.8691  13.3034  13.6221  16.7879  24.9788  26.3753
    30.0884

          k =-0.3750 0.3750 0.3750 (   174 PWs)   bands (ev):

     9.0448  11.8253  11.8253  12.3362  13.3394  13.3394  23.0015  37.0668
    39.2789

          k = 0.3750-0.3750 1.1250 (   176 PWs)   bands (ev):

    10.3652  11.0166  11.5576  12.5016  13.2684  17.7549  21.2363  27.2374
    34.3326

 ------ SPIN DOWN ----------


          k =-0.1250 0.1250 0.1250 (   172 PWs)   bands (ev):

     5.8235  12.4452  12.7306  12.7306  13.5993  13.5993  35.2387  38.9840
    41.0910

          k =-0.3750 0.3750-0.1250 (   171 PWs)   bands (ev):

     8.6208  11.9920  12.5953  12.9298  13.5958  14.4987  27.2785  32.7142
    39.6076

          k = 0.3750-0.3750 0.6250 (   172 PWs)   bands (ev):

    10.1825  12.1397  12.7501  12.7926  14.4701  15.8905  20.9029  33.7520
    36.0974

          k = 0.1250-0.1250 0.3750 (   169 PWs)   bands (ev):

     7.3328  11.9983  12.8357  13.0200  13.4874  13.9185  31.3755  36.3333
    36.7644

          k =-0.1250 0.6250 0.1250 (   178 PWs)   bands (ev):

     9.5396  11.3428  12.7065  13.5759  14.3301  14.5163  28.2785  31.5780
    32.3841

          k = 0.6250-0.1250 0.8750 (   179 PWs)   bands (ev):

    10.8817  11.3221  12.3443  13.6454  14.5132  19.3212  22.5349  26.1704
    28.4085

          k = 0.3750 0.1250 0.6250 (   174 PWs)   bands (ev):

    10.3493  11.6766  12.1579  13.2575  14.1339  15.9186  24.3093  29.8490
    32.9693

          k =-0.1250-0.8750 0.1250 (   176 PWs)   bands (ev):

    10.2089  10.8957  13.6527  14.1096  14.5846  17.0385  25.1834  26.4722
    30.1022

          k =-0.3750 0.3750 0.3750 (   174 PWs)   bands (ev):

     9.3306  12.6014  12.6014  12.6765  14.2264  14.2264  23.2891  36.8996
    39.3685

          k = 0.3750-0.3750 1.1250 (   176 PWs)   bands (ev):

    10.9698  11.5108  12.2799  13.2468  14.2185  18.1064  21.5401  27.3703
    34.3959

     the Fermi energy is    14.2874 ev

!    total energy              =     -85.89695659 Ry
     Harris-Foulkes estimate   =     -85.89695659 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -2.06435311 Ry
     hartree contribution      =      15.23368940 Ry
     xc contribution           =     -30.12049572 Ry
     ewald contribution        =     -68.94529435 Ry
     smearing contrib. (-TS)   =      -0.00050280 Ry

     total magnetization       =     0.71 Bohr mag/cell
     absolute magnetization    =     0.80 Bohr mag/cell

     convergence has been achieved in  11 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

     Writing output data file nickel.save

     init_run     :      0.47s CPU      0.48s WALL (       1 calls)
     electrons    :      0.87s CPU      0.91s WALL (       1 calls)
     forces       :      0.05s CPU      0.05s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.29s CPU      0.31s WALL (      11 calls)
     sum_band     :      0.22s CPU      0.23s WALL (      11 calls)
     v_of_rho     :      0.25s CPU      0.25s WALL (      12 calls)
     newd         :      0.13s CPU      0.13s WALL (      12 calls)
     mix_rho      :      0.02s CPU      0.01s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     480 calls)
     cegterg      :      0.27s CPU      0.28s WALL (     220 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     220 calls)
     addusdens    :      0.17s CPU      0.17s WALL (      11 calls)

     Called by *egterg:
     h_psi        :      0.14s CPU      0.16s WALL (     612 calls)
     s_psi        :      0.02s CPU      0.02s WALL (     612 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     372 calls)
     cdiaghg      :      0.06s CPU      0.06s WALL (     592 calls)

     Called by h_psi:
     h_psi:pot    :      0.14s CPU      0.16s WALL (     612 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (     612 calls)
     vloc_psi     :      0.12s CPU      0.13s WALL (     612 calls)
     add_vuspsi   :      0.00s CPU      0.02s WALL (     612 calls)

     General routines
     calbec       :      0.03s CPU      0.02s WALL (     912 calls)
     fft          :      0.07s CPU      0.07s WALL (     381 calls)
     ffts         :      0.00s CPU      0.00s WALL (      46 calls)
     fftw         :      0.12s CPU      0.12s WALL (   11220 calls)
     interpolate  :      0.00s CPU      0.01s WALL (      46 calls)
     davcio       :      0.00s CPU      0.00s WALL (      20 calls)

     Parallel routines
     fft_scatter  :      0.02s CPU      0.05s WALL (   11647 calls)

     PWSCF        :     1.50s CPU         1.54s WALL


   This run was terminated on:  14:57:41   7Feb2017            

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