
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:10:55 

     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_localTF.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 =            8  local-TF  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        1.2 secs

     total energy              =     -85.43798053 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 =  1.1

     total cpu time spent up to now is        1.3 secs

     total energy              =     -85.68728704 Ry
     Harris-Foulkes estimate   =     -85.63182716 Ry
     estimated scf accuracy    <       0.14325367 Ry

     total magnetization       =     1.13 Bohr mag/cell
     absolute magnetization    =     1.21 Bohr mag/cell

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-03,  avg # of iterations =  1.0

     negative rho (up, down):  0.000E+00 7.498E-05

     total cpu time spent up to now is        1.4 secs

     total energy              =     -85.71486528 Ry
     Harris-Foulkes estimate   =     -85.70014117 Ry
     estimated scf accuracy    <       0.03872169 Ry

     total magnetization       =     0.70 Bohr mag/cell
     absolute magnetization    =     0.88 Bohr mag/cell

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.87E-04,  avg # of iterations =  1.4

     total cpu time spent up to now is        1.6 secs

     total energy              =     -85.71856129 Ry
     Harris-Foulkes estimate   =     -85.72065420 Ry
     estimated scf accuracy    <       0.00935707 Ry

     total magnetization       =     0.56 Bohr mag/cell
     absolute magnetization    =     0.62 Bohr mag/cell

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.36E-05,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.7 secs

     total energy              =     -85.72321988 Ry
     Harris-Foulkes estimate   =     -85.72364817 Ry
     estimated scf accuracy    <       0.00107189 Ry

     total magnetization       =     0.74 Bohr mag/cell
     absolute magnetization    =     0.79 Bohr mag/cell

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-05,  avg # of iterations =  1.4

     total cpu time spent up to now is        1.9 secs

     total energy              =     -85.72339828 Ry
     Harris-Foulkes estimate   =     -85.72339573 Ry
     estimated scf accuracy    <       0.00000813 Ry

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

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.13E-08,  avg # of iterations =  2.0

     Magnetic moment per site:
     atom:    1    charge:    8.6874    magn:    0.7542    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):

     6.3748  12.4378  12.7328  12.7328  13.8391  13.8391  37.2306  41.0668
    43.4113

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

     9.2055  12.0607  12.6970  13.0395  13.7422  14.7845  28.9043  34.6219
    41.7707

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

    10.3037  12.3166  12.8640  13.0987  14.6703  16.6315  22.1065  35.6775
    38.1888

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

     7.9447  11.9815  12.9286  13.0723  13.6674  14.1608  33.2110  38.4339
    38.7921

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

    10.0135  11.3045  12.9383  13.7120  14.5658  14.8881  29.9534  33.4462
    34.2668

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

    11.0399  11.3663  12.4808  13.8992  14.6525  20.4136  23.8799  27.7785
    30.1427

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

    10.6940  11.8160  12.2431  13.4377  14.3024  16.5377  25.7640  31.6193
    34.9272

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

    10.3596  10.8359  13.8889  14.3639  14.7572  17.9867  26.7272  28.0810
    31.8604

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

     9.6584  12.6902  12.6902  13.2183  14.4199  14.4199  24.6748  38.8449
    41.6262

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

    11.0760  11.7361  12.4054  13.4398  14.3580  19.0762  22.8046  29.0403
    36.4039

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


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

     6.4365  13.2089  13.5287  13.5287  14.5893  14.5893  37.3662  41.0789
    43.5294

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

     9.3439  12.7254  13.4172  13.7963  14.5353  15.5688  29.1557  34.7853
    41.8196

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

    10.8009  12.9443  13.5986  13.6509  15.5221  17.0802  22.5331  35.7965
    38.3363

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

     8.0204  12.7123  13.6836  13.8660  14.4245  14.9382  33.4080  38.5930
    38.8735

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

    10.2525  11.9871  13.5721  14.5121  15.3840  15.5712  30.1588  33.6287
    34.4022

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

    11.5581  11.9906  13.1341  14.6365  15.5403  20.7569  24.1563  28.0293
    30.3197

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

    11.0641  12.4022  12.9271  14.1793  15.1318  17.1389  26.0478  31.8046
    35.0924

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

    10.8282  11.4934  14.5917  15.1540  15.6324  18.3028  27.0254  28.2531
    31.9595

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

     9.9853  13.4261  13.4261  13.5632  15.2510  15.2510  25.0140  38.8322
    41.7800

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

    11.6398  12.2595  13.0571  14.1759  15.2169  19.4761  23.1574  29.2602
    36.5522

     the Fermi energy is    15.3058 ev

!    total energy              =     -85.72339896 Ry
     Harris-Foulkes estimate   =     -85.72339881 Ry
     estimated scf accuracy    <       0.00000050 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.30105820 Ry
     hartree contribution      =      14.33842308 Ry
     xc contribution           =     -29.60889390 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =       0.00005802 Ry

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

     convergence has been achieved in   7 iterations

     Writing output data file pwscf.save

     init_run     :      0.76s CPU      0.77s WALL (       1 calls)
     electrons    :      1.10s CPU      1.19s 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      :      0.49s CPU      0.51s WALL (       7 calls)
     sum_band     :      0.33s CPU      0.35s WALL (       7 calls)
     v_of_rho     :      0.10s CPU      0.09s WALL (       8 calls)
     newd         :      0.18s CPU      0.18s WALL (       8 calls)
     mix_rho      :      0.02s CPU      0.03s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.03s WALL (     300 calls)
     cegterg      :      0.45s CPU      0.47s WALL (     140 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     140 calls)
     addusdens    :      0.22s CPU      0.23s WALL (       7 calls)

     Called by *egterg:
     h_psi        :      0.27s CPU      0.34s WALL (     423 calls)
     s_psi        :      0.02s CPU      0.02s WALL (     423 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     263 calls)
     cdiaghg      :      0.08s CPU      0.08s WALL (     403 calls)

     Called by h_psi:
     h_psi:pot    :      0.27s CPU      0.34s WALL (     423 calls)
     h_psi:calbec :      0.02s CPU      0.02s WALL (     423 calls)
     vloc_psi     :      0.24s CPU      0.30s WALL (     423 calls)
     add_vuspsi   :      0.01s CPU      0.02s WALL (     423 calls)

     General routines
     calbec       :      0.02s CPU      0.03s WALL (     563 calls)
     fft          :      0.06s CPU      0.06s WALL (     126 calls)
     ffts         :      0.02s CPU      0.01s WALL (     130 calls)
     fftw         :      0.24s CPU      0.29s WALL (    7338 calls)
     interpolate  :      0.02s CPU      0.02s WALL (      30 calls)


     PWSCF        :     2.04s CPU         2.16s WALL


   This run was terminated on:  10:10:58  12Jul2017            

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