
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:10:58 

     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);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Serial version
     Reading input from lsda-mixing_ndim.in

     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

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     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-06
     mixing beta               =       0.7000
     number of iterations used =            4  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/giannozz/trunk/espresso/test-suite/..//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=    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:     5601 G-vectors     FFT dimensions: (  25,  25,  25)

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

     Estimated max dynamical RAM per process >      22.20 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 wfc are    6 randomized atomic wfcs +    3 random wfc

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:     6.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.5

     total cpu time spent up to now is        1.0 secs

     total energy              =     -85.30555924 Ry
     Harris-Foulkes estimate   =     -85.36640314 Ry
     estimated scf accuracy    <       0.92028035 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.20E-03,  avg # of iterations =  1.9

     total cpu time spent up to now is        1.2 secs

     total energy              =     -85.52433182 Ry
     Harris-Foulkes estimate   =     -85.85735982 Ry
     estimated scf accuracy    <       1.00824645 Ry

     total magnetization       =     0.70 Bohr mag/cell
     absolute magnetization    =     0.77 Bohr mag/cell

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.20E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -85.70688770 Ry
     Harris-Foulkes estimate   =     -85.67488439 Ry
     estimated scf accuracy    <       0.04598695 Ry

     total magnetization       =     1.01 Bohr mag/cell
     absolute magnetization    =     1.11 Bohr mag/cell

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.60E-04,  avg # of iterations =  1.1

     total cpu time spent up to now is        1.5 secs

     total energy              =     -85.72318398 Ry
     Harris-Foulkes estimate   =     -85.72298378 Ry
     estimated scf accuracy    <       0.00053474 Ry

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

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.35E-06,  avg # of iterations =  2.8

     total cpu time spent up to now is        1.6 secs

     total energy              =     -85.72334924 Ry
     Harris-Foulkes estimate   =     -85.72327578 Ry
     estimated scf accuracy    <       0.00008053 Ry

     total magnetization       =     0.73 Bohr mag/cell
     absolute magnetization    =     0.80 Bohr mag/cell

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.05E-07,  avg # of iterations =  1.5

     total cpu time spent up to now is        1.8 secs

     total energy              =     -85.72339524 Ry
     Harris-Foulkes estimate   =     -85.72337220 Ry
     estimated scf accuracy    <       0.00008976 Ry

     total magnetization       =     0.72 Bohr mag/cell
     absolute magnetization    =     0.78 Bohr mag/cell

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.05E-07,  avg # of iterations =  1.3

     total cpu time spent up to now is        1.9 secs

     total energy              =     -85.72340016 Ry
     Harris-Foulkes estimate   =     -85.72339263 Ry
     estimated scf accuracy    <       0.00001533 Ry

     total magnetization       =     0.73 Bohr mag/cell
     absolute magnetization    =     0.79 Bohr mag/cell

     iteration #  8     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-07,  avg # of iterations =  1.0

     Magnetic moment per site:
     atom:    1    charge:    8.6871    magn:    0.7534    constr:    0.0000

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

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


          k =-0.1250 0.1250 0.1250 (   138 PWs)   bands (ev):

     6.3757  12.4372  12.7322  12.7322  13.8398  13.8398  37.2313  41.0678
    43.4121

          k =-0.3750 0.3750-0.1250 (   140 PWs)   bands (ev):

     9.2062  12.0604  12.6971  13.0395  13.7422  14.7846  28.9049  34.6227
    41.7716

          k = 0.3750-0.3750 0.6250 (   134 PWs)   bands (ev):

    10.3036  12.3170  12.8642  13.0987  14.6702  16.6320  22.1066  35.6784
    38.1896

          k = 0.1250-0.1250 0.3750 (   140 PWs)   bands (ev):

     7.9456  11.9810  12.9285  13.0718  13.6676  14.1613  33.2116  38.4346
    38.7930

          k =-0.1250 0.6250 0.1250 (   137 PWs)   bands (ev):

    10.0143  11.3041  12.9384  13.7118  14.5661  14.8881  29.9541  33.4470
    34.2675

          k = 0.6250-0.1250 0.8750 (   132 PWs)   bands (ev):

    11.0405  11.3661  12.4804  13.8999  14.6518  20.4141  23.8804  27.7793
    30.1434

          k = 0.3750 0.1250 0.6250 (   136 PWs)   bands (ev):

    10.6943  11.8162  12.2431  13.4379  14.3022  16.5379  25.7645  31.6201
    34.9280

          k =-0.1250-0.8750 0.1250 (   131 PWs)   bands (ev):

    10.3603  10.8355  13.8884  14.3642  14.7568  17.9872  26.7281  28.0816
    31.8612

          k =-0.3750 0.3750 0.3750 (   144 PWs)   bands (ev):

     9.6587  12.6902  12.6902  13.2187  14.4199  14.4199  24.6752  38.8460
    41.6269

          k = 0.3750-0.3750 1.1250 (   129 PWs)   bands (ev):

    11.0758  11.7368  12.4051  13.4402  14.3576  19.0767  22.8049  29.0410
    36.4047

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


          k =-0.1250 0.1250 0.1250 (   138 PWs)   bands (ev):

     6.4358  13.2127  13.5326  13.5326  14.5925  14.5925  37.3660  41.0779
    43.5290

          k =-0.3750 0.3750-0.1250 (   140 PWs)   bands (ev):

     9.3436  12.7285  13.4204  13.7997  14.5390  15.5725  29.1562  34.7852
    41.8188

          k = 0.3750-0.3750 0.6250 (   134 PWs)   bands (ev):

    10.8029  12.9466  13.6018  13.6532  15.5262  17.0821  22.5348  35.7961
    38.3362

          k = 0.1250-0.1250 0.3750 (   140 PWs)   bands (ev):

     8.0197  12.7158  13.6870  13.8699  14.4280  14.9416  33.4082  38.5929
    38.8728

          k =-0.1250 0.6250 0.1250 (   137 PWs)   bands (ev):

    10.2527  11.9903  13.5748  14.5159  15.3878  15.5745  30.1590  33.6287
    34.4020

          k = 0.6250-0.1250 0.8750 (   132 PWs)   bands (ev):

    11.5598  11.9935  13.1371  14.6396  15.5448  20.7580  24.1570  28.0297
    30.3197

          k = 0.3750 0.1250 0.6250 (   136 PWs)   bands (ev):

    11.0651  12.4047  12.9302  14.1826  15.1358  17.1416  26.0486  31.8047
    35.0923

          k =-0.1250-0.8750 0.1250 (   131 PWs)   bands (ev):

    10.8297  11.4964  14.5949  15.1575  15.6367  18.3039  27.0260  28.2531
    31.9590

          k =-0.3750 0.3750 0.3750 (   144 PWs)   bands (ev):

     9.9861  13.4294  13.4294  13.5644  15.2549  15.2549  25.0151  38.8309
    41.7799

          k = 0.3750-0.3750 1.1250 (   129 PWs)   bands (ev):

    11.6421  12.2613  13.0601  14.1790  15.2211  19.4775  23.1586  29.2605
    36.5520

     the Fermi energy is    15.3102 ev

!    total energy              =     -85.72339899 Ry
     Harris-Foulkes estimate   =     -85.72339894 Ry
     estimated scf accuracy    <       0.00000012 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.30275565 Ry
     hartree contribution      =      14.33600006 Ry
     xc contribution           =     -29.60814224 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =       0.00003190 Ry

     total magnetization       =     0.73 Bohr mag/cell
     absolute magnetization    =     0.78 Bohr mag/cell

     convergence has been achieved in   8 iterations

     Writing output data file pwscf.save

     init_run     :      0.75s CPU      0.76s WALL (       1 calls)
     electrons    :      1.20s CPU      1.22s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.03s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.52s CPU      0.54s WALL (       8 calls)
     sum_band     :      0.38s CPU      0.39s WALL (       8 calls)
     v_of_rho     :      0.10s CPU      0.10s WALL (       9 calls)
     newd         :      0.20s CPU      0.20s WALL (       9 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.03s WALL (     340 calls)
     cegterg      :      0.50s CPU      0.50s WALL (     160 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     160 calls)
     addusdens    :      0.26s CPU      0.26s WALL (       8 calls)

     Called by *egterg:
     h_psi        :      0.38s CPU      0.37s WALL (     481 calls)
     s_psi        :      0.02s CPU      0.02s WALL (     481 calls)
     g_psi        :      0.01s CPU      0.00s WALL (     301 calls)
     cdiaghg      :      0.06s CPU      0.08s WALL (     461 calls)

     Called by h_psi:
     h_psi:pot    :      0.38s CPU      0.36s WALL (     481 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (     481 calls)
     vloc_psi     :      0.35s CPU      0.32s WALL (     481 calls)
     add_vuspsi   :      0.01s CPU      0.02s WALL (     481 calls)

     General routines
     calbec       :      0.02s CPU      0.03s WALL (     641 calls)
     fft          :      0.04s CPU      0.06s WALL (     143 calls)
     ffts         :      0.00s CPU      0.00s WALL (      34 calls)
     fftw         :      0.34s CPU      0.31s WALL (    8370 calls)
     interpolate  :      0.01s CPU      0.02s WALL (      34 calls)


     PWSCF        :     2.14s CPU         2.17s WALL


   This run was terminated on:  10:11: 0  12Jul2017            

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