
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:10:47 

     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.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-10
     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           0.700

     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 >      23.57 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        0.9 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 =  4.5

     total cpu time spent up to now is        1.1 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        1.4 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        1.7 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              =     -85.72339412 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              =     -85.72339802 Ry
     Harris-Foulkes estimate   =     -85.72339154 Ry
     estimated scf accuracy    <       0.00001881 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 =  1.88E-07,  avg # of iterations =  1.2

     total cpu time spent up to now is        2.1 secs

     total energy              =     -85.72339966 Ry
     Harris-Foulkes estimate   =     -85.72339429 Ry
     estimated scf accuracy    <       0.00001099 Ry

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

     iteration #  9     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -85.72339901 Ry
     Harris-Foulkes estimate   =     -85.72339901 Ry
     estimated scf accuracy    <          5.7E-09 Ry

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

     iteration # 10     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.72E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is        2.4 secs

     total energy              =     -85.72339901 Ry
     Harris-Foulkes estimate   =     -85.72339901 Ry
     estimated scf accuracy    <          3.0E-09 Ry

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

     iteration # 11     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.02E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.5 secs

     total energy              =     -85.72339901 Ry
     Harris-Foulkes estimate   =     -85.72339901 Ry
     estimated scf accuracy    <          6.6E-10 Ry

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

     iteration # 12     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.58E-12,  avg # of iterations =  1.0

     Magnetic moment per site:
     atom:    1    charge:    8.6872    magn:    0.7537    constr:    0.0000

     total cpu time spent up to now is        2.7 secs

     End of self-consistent calculation

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


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

     6.3750  12.4373  12.7323  12.7323  13.8399  13.8399  37.2307  41.0671
    43.4115

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

     9.2056  12.0604  12.6971  13.0396  13.7423  14.7847  28.9044  34.6221
    41.7709

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

    10.3034  12.3170  12.8643  13.0985  14.6704  16.6317  22.1064  35.6778
    38.1890

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

     7.9449  11.9811  12.9286  13.0719  13.6677  14.1614  33.2111  38.4341
    38.7924

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

    10.0138  11.3041  12.9384  13.7119  14.5662  14.8881  29.9536  33.4465
    34.2670

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

    11.0404  11.3661  12.4804  13.8999  14.6521  20.4137  23.8800  27.7788
    30.1429

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

    10.6940  11.8161  12.2431  13.4380  14.3024  16.5378  25.7641  31.6195
    34.9275

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

    10.3601  10.8355  13.8885  14.3644  14.7570  17.9868  26.7277  28.0811
    31.8606

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

     9.6583  12.6903  12.6903  13.2183  14.4200  14.4200  24.6748  38.8452
    41.6264

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

    11.0757  11.7367  12.4051  13.4403  14.3578  19.0764  22.8045  29.0405
    36.4042

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


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

     6.4364  13.2116  13.5315  13.5315  14.5913  14.5913  37.3665  41.0787
    43.5295

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

     9.3441  12.7277  13.4194  13.7986  14.5378  15.5713  29.1564  34.7856
    41.8195

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

    10.8026  12.9459  13.6008  13.6527  15.5249  17.0816  22.5346  35.7966
    38.3366

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

     8.0203  12.7149  13.6860  13.8687  14.4269  14.9404  33.4085  38.5933
    38.8734

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

    10.2529  11.9895  13.5740  14.5147  15.3865  15.5736  30.1593  33.6290
    34.4024

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

    11.5593  11.9928  13.1363  14.6385  15.5435  20.7580  24.1571  28.0298
    30.3200

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

    11.0651  12.4041  12.9293  14.1815  15.1346  17.1408  26.0486  31.8050
    35.0927

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

    10.8293  11.4957  14.5941  15.1562  15.6354  18.3038  27.0260  28.2535
    31.9595

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

     9.9862  13.4283  13.4283  13.5643  15.2537  15.2537  25.0151  38.8318
    41.7803

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

    11.6416  12.2608  13.0594  14.1780  15.2198  19.4773  23.1585  29.2607
    36.5524

     the Fermi energy is    15.3088 ev

!    total energy              =     -85.72339901 Ry
     Harris-Foulkes estimate   =     -85.72339901 Ry
     estimated scf accuracy    <          6.3E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.30223721 Ry
     hartree contribution      =      14.33673853 Ry
     xc contribution           =     -29.60837116 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =       0.00004076 Ry

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

     convergence has been achieved in  12 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -14.96
  -0.00010170   0.00000000   0.00000000        -14.96      0.00      0.00
   0.00000000  -0.00010170  -0.00000000          0.00    -14.96     -0.00
   0.00000000  -0.00000000  -0.00010170          0.00     -0.00    -14.96


     Writing output data file pwscf.save

     init_run     :      0.75s CPU      0.77s WALL (       1 calls)
     electrons    :      1.76s CPU      1.80s WALL (       1 calls)
     stress       :      0.22s CPU      0.22s 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      :      0.75s CPU      0.78s WALL (      12 calls)
     sum_band     :      0.56s CPU      0.58s WALL (      12 calls)
     v_of_rho     :      0.12s CPU      0.15s WALL (      13 calls)
     newd         :      0.27s CPU      0.29s WALL (      13 calls)
     mix_rho      :      0.04s CPU      0.03s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.04s WALL (     520 calls)
     cegterg      :      0.72s CPU      0.72s WALL (     240 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     240 calls)
     addusdens    :      0.38s CPU      0.38s WALL (      12 calls)

     Called by *egterg:
     h_psi        :      0.51s CPU      0.52s WALL (     675 calls)
     s_psi        :      0.02s CPU      0.03s WALL (     675 calls)
     g_psi        :      0.01s CPU      0.00s WALL (     415 calls)
     cdiaghg      :      0.10s CPU      0.10s WALL (     655 calls)

     Called by h_psi:
     h_psi:pot    :      0.50s CPU      0.52s WALL (     675 calls)
     h_psi:calbec :      0.03s CPU      0.03s WALL (     675 calls)
     vloc_psi     :      0.44s CPU      0.46s WALL (     675 calls)
     add_vuspsi   :      0.03s CPU      0.03s WALL (     675 calls)

     General routines
     calbec       :      0.03s CPU      0.04s WALL (     935 calls)
     fft          :      0.09s CPU      0.10s WALL (     216 calls)
     ffts         :      0.00s CPU      0.00s WALL (      50 calls)
     fftw         :      0.42s CPU      0.45s WALL (   12160 calls)
     interpolate  :      0.05s CPU      0.03s WALL (      50 calls)


     PWSCF        :     2.92s CPU         2.99s WALL


   This run was terminated on:  10:10:50  12Jul2017            

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