
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11: 4 

     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-tot_magnetization.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 (up:   6.00, down:   4.00)
     number of Kohn-Sham states=           10
     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 =            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/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           0.000

     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 >      23.61 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 +    4 random wfc

     total cpu time spent up to now is        0.9 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 =  4.4

     total cpu time spent up to now is        1.1 secs

     total energy              =     -85.36100764 Ry
     Harris-Foulkes estimate   =     -85.65775224 Ry
     estimated scf accuracy    <       0.56238269 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 =  5.62E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -85.50364204 Ry
     Harris-Foulkes estimate   =     -85.68883154 Ry
     estimated scf accuracy    <       0.34556341 Ry

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

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.46E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -85.57763781 Ry
     Harris-Foulkes estimate   =     -85.57534556 Ry
     estimated scf accuracy    <       0.00434602 Ry

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

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.35E-05,  avg # of iterations =  1.9

     total cpu time spent up to now is        1.6 secs

     total energy              =     -85.57808381 Ry
     Harris-Foulkes estimate   =     -85.57822591 Ry
     estimated scf accuracy    <       0.00031552 Ry

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

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.16E-06,  avg # of iterations =  1.5

     total cpu time spent up to now is        1.7 secs

     total energy              =     -85.57814925 Ry
     Harris-Foulkes estimate   =     -85.57814691 Ry
     estimated scf accuracy    <       0.00000214 Ry

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

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.14E-08,  avg # of iterations =  2.6

     Magnetic moment per site:
     atom:    1    charge:    8.6036    magn:    1.7931    constr:    0.0000

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

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


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

     6.0167  11.1480  11.4082  11.4082  12.3588  12.3588  36.7679  40.7678
    42.9798  42.9798

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

     8.7014  10.9123  11.3766  11.6633  12.3143  13.3895  28.3060  34.1286
    41.4433  43.2812

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

     9.3338  11.0224  11.4988  12.0071  13.1797  15.8523  21.2957  35.2284
    37.7277  38.9300

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

     7.5591  10.7423  11.5734  11.7226  12.2779  12.6680  32.6773  37.9601
    38.3906  41.8248

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

     9.2819  10.1243  11.7369  12.3061  13.0617  13.7471  29.4136  32.8973
    33.8298  37.8183

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

     9.9132  10.2367  11.3079  12.4470  13.1949  19.7157  23.2541  27.1404
    29.6279  41.8520

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

     9.8077  10.6890  11.0124  12.0476  12.8589  15.5033  25.1284  31.0941
    34.4152  42.4200

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

     9.2993   9.6872  12.6181  12.8734  13.2744  17.3590  26.0074  27.5864
    31.4714  37.0212

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

     8.8766  11.3378  11.3378  12.5461  12.9435  12.9435  23.9740  38.5918
    41.1692  41.1692

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

    10.0081  10.5813  11.2531  12.0227  12.9080  18.3031  22.0905  28.4560
    35.9344  38.3825

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


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

     6.7870  12.8645  13.1573  13.1573  14.1691  14.1691  37.6532  41.4991
    43.8297  43.8298

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

     9.6215  12.4876  13.0790  13.4199  14.1200  15.1588  29.3155  35.0366
    42.2020  44.1830

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

    10.7274  12.6811  13.2371  13.5202  15.0534  17.0351  22.5062  36.0965
    38.6012  39.7587

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

     8.3577  12.4089  13.3177  13.4851  14.0383  14.5007  33.6268  38.8505
    39.2201  42.6862

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

    10.4104  11.7315  13.3283  14.1042  14.9240  15.2873  30.3673  33.8485
    34.6841  38.7838

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

    11.4108  11.7877  12.9054  14.2367  15.0707  20.8231  24.2887  28.1675
    30.5412  42.7301

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

    11.1075  12.2166  12.6428  13.8038  14.6944  16.9324  26.1722  32.0289
    35.3272  43.2425

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

    10.7292  11.2641  14.3126  14.7129  15.1569  18.3991  27.1089  28.4883
    32.2782  38.0436

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

    10.0791  13.0694  13.0694  13.6443  14.7976  14.7976  25.0805  39.2907
    42.0414  42.0414

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

    11.5005  12.0984  12.8329  13.7914  14.7630  19.4795  23.2102  29.4363
    36.8134  39.2537

     the spin up/dw Fermi energies are    19.9663   14.2955 ev

!    total energy              =     -85.57815014 Ry
     Harris-Foulkes estimate   =     -85.57815074 Ry
     estimated scf accuracy    <       0.00000072 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.88807288 Ry
     hartree contribution      =      13.78337126 Ry
     xc contribution           =     -29.49556562 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =       0.00001569 Ry

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

     convergence has been achieved in   6 iterations

     Writing output data file pwscf.save

     init_run     :      0.77s CPU      0.78s WALL (       1 calls)
     electrons    :      1.02s CPU      1.03s WALL (       1 calls)

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

     Called by electrons:
     c_bands      :      0.50s CPU      0.50s WALL (       6 calls)
     sum_band     :      0.30s CPU      0.30s WALL (       6 calls)
     v_of_rho     :      0.08s CPU      0.08s WALL (       7 calls)
     newd         :      0.16s CPU      0.16s WALL (       7 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.02s WALL (     260 calls)
     cegterg      :      0.43s CPU      0.47s WALL (     120 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     120 calls)
     addusdens    :      0.19s CPU      0.20s WALL (       6 calls)

     Called by *egterg:
     h_psi        :      0.29s CPU      0.33s WALL (     409 calls)
     s_psi        :      0.01s CPU      0.02s WALL (     409 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     269 calls)
     cdiaghg      :      0.10s CPU      0.09s WALL (     389 calls)

     Called by h_psi:
     h_psi:pot    :      0.29s CPU      0.33s WALL (     409 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (     409 calls)
     vloc_psi     :      0.26s CPU      0.29s WALL (     409 calls)
     add_vuspsi   :      0.01s CPU      0.02s WALL (     409 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (     529 calls)
     fft          :      0.06s CPU      0.05s WALL (     109 calls)
     ffts         :      0.00s CPU      0.00s WALL (      26 calls)
     fftw         :      0.26s CPU      0.28s WALL (    7440 calls)
     interpolate  :      0.02s CPU      0.01s WALL (      26 calls)


     PWSCF        :     1.98s CPU         2.00s WALL


   This run was terminated on:  10:11: 6  12Jul2017            

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