
     Program PWSCF v.6.5 starts on 30Apr2020 at  7: 7:44 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Fft bands division:     nmany     =       1
     Waiting for input...
     Reading input from standard input

     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.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s)  3P 3D renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         112      40     15                 1604      351      82
     Max         113      41     16                 1607      354      83
     Sum         451     163     61                 6423     1411     331
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.6500  a.u.
     unit-cell volume          =      73.5199 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =        18.00
     number of Kohn-Sham states=           13
     kinetic-energy cutoff     =      27.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= SLA PW PBX PBC
                           (   1   4   3   4   0   0   0)

     celldm(1)=   6.650000  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:
     ../../pseudo/Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
     MD5 check sum: fbefc39d1c7a23316498c537dff19ba3
     Pseudo is Projector augmented-wave + core cor, Zval = 18.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1195 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            18.00    58.69340     Ni( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Ni           0.500

     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:     6423 G-vectors     FFT dimensions: (  25,  25,  25)

     Smooth grid:     1411 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       7.82 MB

     Estimated total dynamical RAM >      31.26 MB

     Check: negative core charge=   -0.000008
     Generating pointlists ...
     new r_m :   0.2917 (alat units)  1.9397 (a.u.) for type    1

     Initial potential from superposition of free atoms

     starting charge   17.99975, renormalised to   18.00000
     Starting wfcs are   10 randomized atomic wfcs +    3 random wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is        0.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.1

     total cpu time spent up to now is        0.9 secs

     total energy              =    -418.38304088 Ry
     estimated scf accuracy    <       6.01896294 Ry

     total magnetization       =     2.77 Bohr mag/cell
     absolute magnetization    =     2.81 Bohr mag/cell

     iteration #  2     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =    -419.77908504 Ry
     estimated scf accuracy    <      10.13430084 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.21 Bohr mag/cell

     iteration #  3     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =    -421.14966042 Ry
     estimated scf accuracy    <       0.22412075 Ry

     total magnetization       =     1.28 Bohr mag/cell
     absolute magnetization    =     1.29 Bohr mag/cell

     iteration #  4     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-03,  avg # of iterations =  1.4

     total cpu time spent up to now is        1.5 secs

     total energy              =    -421.19000931 Ry
     estimated scf accuracy    <       0.03920806 Ry

     total magnetization       =     0.54 Bohr mag/cell
     absolute magnetization    =     0.62 Bohr mag/cell

     iteration #  5     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.18E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =    -421.19033076 Ry
     estimated scf accuracy    <       0.01155070 Ry

     total magnetization       =     0.53 Bohr mag/cell
     absolute magnetization    =     0.57 Bohr mag/cell

     iteration #  6     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.42E-05,  avg # of iterations =  1.2

     total cpu time spent up to now is        1.8 secs

     total energy              =    -421.19269324 Ry
     estimated scf accuracy    <       0.00110684 Ry

     total magnetization       =     0.39 Bohr mag/cell
     absolute magnetization    =     0.40 Bohr mag/cell

     iteration #  7     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.15E-06,  avg # of iterations =  1.1

     total cpu time spent up to now is        2.0 secs

     total energy              =    -421.19264502 Ry
     estimated scf accuracy    <       0.00089405 Ry

     total magnetization       =     0.36 Bohr mag/cell
     absolute magnetization    =     0.37 Bohr mag/cell

     iteration #  8     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.97E-06,  avg # of iterations =  1.3

     total cpu time spent up to now is        2.2 secs

     total energy              =    -421.19364545 Ry
     estimated scf accuracy    <       0.00026401 Ry

     total magnetization       =     0.23 Bohr mag/cell
     absolute magnetization    =     0.24 Bohr mag/cell

     iteration #  9     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-06,  avg # of iterations =  1.5

     total cpu time spent up to now is        2.4 secs

     total energy              =    -421.19411688 Ry
     estimated scf accuracy    <       0.00009266 Ry

     total magnetization       =     0.14 Bohr mag/cell
     absolute magnetization    =     0.14 Bohr mag/cell

     iteration # 10     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.15E-07,  avg # of iterations =  1.2

     total cpu time spent up to now is        2.6 secs

     total energy              =    -421.19413507 Ry
     estimated scf accuracy    <       0.00001137 Ry

     total magnetization       =     0.15 Bohr mag/cell
     absolute magnetization    =     0.15 Bohr mag/cell

     iteration # 11     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.32E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.8 secs

     total energy              =    -421.19415241 Ry
     estimated scf accuracy    <       0.00000348 Ry

     total magnetization       =     0.12 Bohr mag/cell
     absolute magnetization    =     0.12 Bohr mag/cell

     iteration # 12     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-08,  avg # of iterations =  1.9

     total cpu time spent up to now is        2.9 secs

     total energy              =    -421.19416191 Ry
     estimated scf accuracy    <       0.00000256 Ry

     total magnetization       =     0.10 Bohr mag/cell
     absolute magnetization    =     0.10 Bohr mag/cell

     iteration # 13     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.1 secs

     total energy              =    -421.19415843 Ry
     estimated scf accuracy    <       0.00000305 Ry

     total magnetization       =     0.11 Bohr mag/cell
     absolute magnetization    =     0.11 Bohr mag/cell

     iteration # 14     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.3 secs

     total energy              =    -421.19417467 Ry
     estimated scf accuracy    <       0.00000067 Ry

     total magnetization       =     0.08 Bohr mag/cell
     absolute magnetization    =     0.08 Bohr mag/cell

     iteration # 15     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.74E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.5 secs

     total energy              =    -421.19417370 Ry
     estimated scf accuracy    <       0.00000058 Ry

     total magnetization       =     0.08 Bohr mag/cell
     absolute magnetization    =     0.08 Bohr mag/cell

     iteration # 16     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.21E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.7 secs

     total energy              =    -421.19415338 Ry
     estimated scf accuracy    <       0.00000032 Ry

     total magnetization       =     0.07 Bohr mag/cell
     absolute magnetization    =     0.07 Bohr mag/cell

     iteration # 17     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.9 secs

     total energy              =    -421.19417871 Ry
     estimated scf accuracy    <       0.00000004 Ry

     total magnetization       =     0.03 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration # 18     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.1 secs

     total energy              =    -421.19417660 Ry
     estimated scf accuracy    <       0.00000005 Ry

     total magnetization       =     0.04 Bohr mag/cell
     absolute magnetization    =     0.04 Bohr mag/cell

     iteration # 19     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.3 secs

     total energy              =    -421.19416541 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     0.02 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 20     ecut=    27.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-10,  avg # of iterations =  3.0
 
     Magnetic moment per site:
     atom:    1    charge:   16.5719    magn:   -0.0039    constr:    0.0000

     total cpu time spent up to now is        4.5 secs

     End of self-consistent calculation

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


          k =-0.1250 0.1250 0.1250 (   172 PWs)   bands (ev):

   -93.2760 -45.0268 -44.4041 -44.4041  10.0758  17.0604  17.0604  17.5597
    17.8870  17.8870  38.8016  42.9555  44.4359

          k =-0.3750 0.3750-0.1250 (   171 PWs)   bands (ev):

   -93.1755 -45.0207 -43.7340 -43.3570  12.8159  16.8191  17.6475  18.3284
    18.3793  18.8865  31.2287  36.7232  43.4822

          k = 0.3750-0.3750 0.6250 (   172 PWs)   bands (ev):

   -93.1773 -45.3659 -44.0483 -43.3966  15.1708  16.6791  17.1227  18.0818
    18.9654  19.6537  24.8988  37.4978  39.9306

          k = 0.1250-0.1250 0.3750 (   169 PWs)   bands (ev):

   -93.1793 -44.5386 -44.2771 -42.7369  11.5749  17.0515  17.5722  18.1895
    18.3150  19.7821  35.5001  40.0943  40.2683

          k =-0.1250 0.6250 0.1250 (   178 PWs)   bands (ev):

   -93.2383 -45.6656 -45.2014 -44.4528  13.8320  15.5087  16.4982  17.5070
    17.5939  18.4870  31.9452  34.8007  36.1537

          k = 0.6250-0.1250 0.8750 (   179 PWs)   bands (ev):

   -93.2298 -45.8602 -45.4633 -44.4141  14.8865  15.7652  16.1637  17.2987
    17.6022  22.6941  26.2612  29.7674  32.5573

          k = 0.3750 0.1250 0.6250 (   174 PWs)   bands (ev):

   -93.1874 -45.4340 -44.3970 -43.6402  14.5988  16.0414  17.1738  17.8888
    18.2215  19.9875  27.8616  33.8226  36.9158

          k =-0.1250-0.8750 0.1250 (   176 PWs)   bands (ev):

   -93.1876 -45.8744 -44.4629 -43.9070  14.8896  16.7146  17.0405  17.6046
    18.0311  20.6139  28.8560  30.7429  34.1069

          k =-0.3750 0.3750 0.3750 (   174 PWs)   bands (ev):

   -93.2053 -45.3062 -44.1478 -44.1478  13.8048  16.9505  16.9505  17.7081
    18.4954  18.4954  26.7322  40.7312  42.9690

          k = 0.3750-0.3750 1.1250 (   176 PWs)   bands (ev):

   -93.2146 -45.7093 -44.5157 -44.3994  15.3104  15.8864  16.9183  16.9619
    18.0940  21.6278  25.2165  31.3593  38.0426

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


          k =-0.1250 0.1250 0.1250 (   172 PWs)   bands (ev):

   -93.2803 -45.0310 -44.4083 -44.4083  10.0745  17.0556  17.0556  17.5561
    17.8832  17.8832  38.8000  42.9545  44.4342

          k =-0.3750 0.3750-0.1250 (   171 PWs)   bands (ev):

   -93.1797 -45.0249 -43.7383 -43.3613  12.8143  16.8159  17.6430  18.3247
    18.3754  18.8820  31.2267  36.7215  43.4809

          k = 0.3750-0.3750 0.6250 (   172 PWs)   bands (ev):

   -93.1816 -45.3702 -44.0526 -43.4008  15.1682  16.6762  17.1185  18.0779
    18.9610  19.6508  24.8962  37.4963  39.9285

          k = 0.1250-0.1250 0.3750 (   169 PWs)   bands (ev):

   -93.1836 -44.5428 -44.2813 -42.7412  11.5735  17.0467  17.5687  18.1857
    18.3114  19.7775  35.4983  40.0924  40.2671

          k =-0.1250 0.6250 0.1250 (   178 PWs)   bands (ev):

   -93.2425 -45.6698 -45.2056 -44.4570  13.8301  15.5050  16.4932  17.5033
    17.5905  18.4832  31.9433  34.7990  36.1518

          k = 0.6250-0.1250 0.8750 (   179 PWs)   bands (ev):

   -93.2340 -45.8644 -45.4676 -44.4184  14.8829  15.7619  16.1600  17.2944
    17.5985  22.6918  26.2590  29.7653  32.5553

          k = 0.3750 0.1250 0.6250 (   174 PWs)   bands (ev):

   -93.1916 -45.4383 -44.4013 -43.6444  14.5967  16.0380  17.1699  17.8850
    18.2171  19.9840  27.8595  33.8208  36.9139

          k =-0.1250-0.8750 0.1250 (   176 PWs)   bands (ev):

   -93.1919 -45.8787 -44.4671 -43.9112  14.8863  16.7113  17.0361  17.6012
    18.0267  20.6116  28.8537  30.7409  34.1051

          k =-0.3750 0.3750 0.3750 (   174 PWs)   bands (ev):

   -93.2096 -45.3104 -44.1520 -44.1520  13.8030  16.9466  16.9466  17.7056
    18.4909  18.4909  26.7299  40.7306  42.9669

          k = 0.3750-0.3750 1.1250 (   176 PWs)   bands (ev):

   -93.2189 -45.7135 -44.5199 -44.4036  15.3074  15.8831  16.9147  16.9580
    18.0894  21.6253  25.2141  31.3573  38.0406

     the Fermi energy is    18.5313 ev

!    total energy              =    -421.19417984 Ry

     total all-electron energy =     -3033.626287 Ry
     estimated scf accuracy    <          5.9E-09 Ry
     smearing contrib. (-TS)   =       0.00268909 Ry
     internal energy E=F+TS    =    -421.19686894 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -170.73958478 Ry
     hartree contribution      =      97.02836096 Ry
     xc contribution           =     -33.53907065 Ry
     ewald contribution        =    -223.38275369 Ry
     one-center paw contrib.   =     -90.56382078 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in  20 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000

     Writing output data file ./nickelpaw.save/
 
     init_run     :      0.18s CPU      0.21s WALL (       1 calls)
     electrons    :      3.46s CPU      3.88s WALL (       1 calls)
     forces       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.10s CPU      0.12s WALL (       1 calls)
     hinit0       :      0.05s CPU      0.06s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.20s CPU      1.29s WALL (      20 calls)
     sum_band     :      0.21s CPU      0.24s WALL (      20 calls)
     v_of_rho     :      0.07s CPU      0.08s WALL (      21 calls)
     newd         :      0.06s CPU      0.07s WALL (      21 calls)
     PAW_pot      :      1.98s CPU      2.29s WALL (      21 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (      20 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     840 calls)
     cegterg      :      1.17s CPU      1.25s WALL (     400 calls)

     Called by *egterg:
     cdiaghg      :      0.58s CPU      0.62s WALL (    1116 calls)
     h_psi        :      0.45s CPU      0.48s WALL (    1136 calls)
     s_psi        :      0.01s CPU      0.01s WALL (    1136 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     716 calls)

     Called by h_psi:
     h_psi:calbec :      0.02s CPU      0.02s WALL (    1136 calls)
     vloc_psi     :      0.41s CPU      0.44s WALL (    1136 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (    1136 calls)

     General routines
     calbec       :      0.02s CPU      0.03s WALL (    1616 calls)
     fft          :      0.04s CPU      0.05s WALL (     538 calls)
     ffts         :      0.00s CPU      0.00s WALL (      82 calls)
     fftw         :      0.44s CPU      0.49s WALL (   29838 calls)
     interpolate  :      0.01s CPU      0.01s WALL (      42 calls)
 
     Parallel routines
     fft_scatt_xy :      0.05s CPU      0.06s WALL (   30458 calls)
     fft_scatt_yz :      0.20s CPU      0.22s WALL (   30458 calls)
 
     PWSCF        :      4.05s CPU      4.54s WALL

 
   This run was terminated on:   7: 7:48  30Apr2020            

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