
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11: 0 

     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_TF.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  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        1.1 secs

     total energy              =     -85.40636136 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 =  1.2

     total cpu time spent up to now is        1.2 secs

     total energy              =     -85.67131568 Ry
     Harris-Foulkes estimate   =     -85.65088092 Ry
     estimated scf accuracy    <       0.23159807 Ry

     total magnetization       =     1.00 Bohr mag/cell
     absolute magnetization    =     1.10 Bohr mag/cell

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.32E-03,  avg # of iterations =  1.0

     negative rho (up, down):  0.000E+00 4.548E-05

     total cpu time spent up to now is        1.4 secs

     total energy              =     -85.71627481 Ry
     Harris-Foulkes estimate   =     -85.69366610 Ry
     estimated scf accuracy    <       0.04090630 Ry

     total magnetization       =     0.74 Bohr mag/cell
     absolute magnetization    =     0.91 Bohr mag/cell

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.09E-04,  avg # of iterations =  1.2

     total cpu time spent up to now is        1.5 secs

     total energy              =     -85.72177120 Ry
     Harris-Foulkes estimate   =     -85.72136969 Ry
     estimated scf accuracy    <       0.00621845 Ry

     total magnetization       =     0.71 Bohr mag/cell
     absolute magnetization    =     0.77 Bohr mag/cell

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.22E-05,  avg # of iterations =  1.6

     total cpu time spent up to now is        1.6 secs

     total energy              =     -85.72334260 Ry
     Harris-Foulkes estimate   =     -85.72338055 Ry
     estimated scf accuracy    <       0.00029869 Ry

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

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.99E-06,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.8 secs

     total energy              =     -85.72339852 Ry
     Harris-Foulkes estimate   =     -85.72339641 Ry
     estimated scf accuracy    <       0.00001501 Ry

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

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-07,  avg # of iterations =  1.4

     Magnetic moment per site:
     atom:    1    charge:    8.6870    magn:    0.7536    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):

     6.3755  12.4386  12.7336  12.7336  13.8412  13.8412  37.2314  41.0676
    43.4121

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

     9.2062  12.0615  12.6984  13.0409  13.7437  14.7860  28.9051  34.6228
    41.7714

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

    10.3044  12.3182  12.8655  13.0996  14.6718  16.6326  22.1073  35.6784
    38.1896

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

     7.9455  11.9823  12.9299  13.0732  13.6690  14.1628  33.2118  38.4347
    38.7929

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

    10.0145  11.3053  12.9395  13.7133  14.5676  14.8893  29.9542  33.4472
    34.2675

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

    11.0415  11.3672  12.4816  13.9012  14.6535  20.4145  23.8808  27.7796
    30.1435

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

    10.6949  11.8172  12.2443  13.4393  14.3037  16.5389  25.7648  31.6202
    34.9281

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

    10.3611  10.8367  13.8897  14.3657  14.7584  17.9876  26.7285  28.0817
    31.8612

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

     9.6591  12.6916  12.6916  13.2191  14.4214  14.4214  24.6757  38.8456
    41.6270

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

    11.0768  11.7378  12.4062  13.4416  14.3592  19.0773  22.8054  29.0413
    36.4048

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


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

     6.4359  13.2133  13.5333  13.5333  14.5933  14.5933  37.3662  41.0779
    43.5292

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

     9.3437  12.7290  13.4211  13.8005  14.5398  15.5733  29.1566  34.7854
    41.8189

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

    10.8033  12.9473  13.6026  13.6537  15.5270  17.0826  22.5353  35.7963
    38.3363

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

     8.0199  12.7164  13.6878  13.8706  14.4288  14.9425  33.4084  38.5931
    38.8730

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

    10.2530  11.9909  13.5754  14.5167  15.3887  15.5752  30.1593  33.6290
    34.4022

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

    11.5604  11.9940  13.1376  14.6404  15.5456  20.7584  24.1574  28.0301
    30.3199

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

    11.0654  12.4053  12.9309  14.1833  15.1366  17.1422  26.0489  31.8049
    35.0925

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

    10.8302  11.4970  14.5955  15.1583  15.6376  18.3042  27.0264  28.2533
    31.9592

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

     9.9864  13.4301  13.4301  13.5647  15.2558  15.2558  25.0155  38.8310
    41.7801

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

    11.6426  12.2619  13.0607  14.1799  15.2219  19.4780  23.1590  29.2608
    36.5522

     the Fermi energy is    15.3109 ev

!    total energy              =     -85.72339888 Ry
     Harris-Foulkes estimate   =     -85.72339901 Ry
     estimated scf accuracy    <       0.00000021 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       0.30379569 Ry
     hartree contribution      =      14.33449543 Ry
     xc contribution           =     -29.60768155 Ry
     ewald contribution        =     -70.75404435 Ry
     smearing contrib. (-TS)   =       0.00003590 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      0.79s WALL (       1 calls)
     electrons    :      1.03s CPU      1.07s 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      :      0.44s CPU      0.46s WALL (       7 calls)
     sum_band     :      0.33s CPU      0.35s WALL (       7 calls)
     v_of_rho     :      0.09s CPU      0.09s WALL (       8 calls)
     newd         :      0.17s CPU      0.18s WALL (       8 calls)
     mix_rho      :      0.02s CPU      0.01s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     300 calls)
     cegterg      :      0.42s CPU      0.42s 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        :      0.33s CPU      0.31s WALL (     413 calls)
     s_psi        :      0.02s CPU      0.02s WALL (     413 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     253 calls)
     cdiaghg      :      0.04s CPU      0.06s WALL (     393 calls)

     Called by h_psi:
     h_psi:pot    :      0.33s CPU      0.31s WALL (     413 calls)
     h_psi:calbec :      0.01s CPU      0.02s WALL (     413 calls)
     vloc_psi     :      0.31s CPU      0.27s WALL (     413 calls)
     add_vuspsi   :      0.01s CPU      0.02s WALL (     413 calls)

     General routines
     calbec       :      0.01s CPU      0.02s WALL (     553 calls)
     fft          :      0.05s CPU      0.06s WALL (     126 calls)
     ffts         :      0.00s CPU      0.00s WALL (      30 calls)
     fftw         :      0.32s CPU      0.27s WALL (    7230 calls)
     interpolate  :      0.00s CPU      0.02s WALL (      30 calls)


     PWSCF        :     1.98s CPU         2.04s WALL


   This run was terminated on:  10:11: 2  12Jul2017            

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