
     Program PWSCF v.7.0 starts on  7Feb2022 at 15: 9:12 

     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);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          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     8 processors

     MPI processes distributed on     1 nodes
     32388 MiB available memory on the printing compute node when the environment starts
 
     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) =  4
     file Ni_PBE_TM_2pj.UPF: wavefunction(s)  3S 3P 3D renormalized
     file Ni_PBE_TM_2pj.UPF: wavefunction(s)  3S 3P 3D renormalized
     R & G space division:  proc/nbgrp/npool/nimage =       8

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         143     143     35                 2434     2434     303
     Max         144     144     36                 2435     2435     305
     Sum        1151    1151    287                19477    19477    2437
 
     Using Slab Decomposition
 


     bravais-lattice index     =            5
     lattice parameter (alat)  =       9.6715  a.u.
     unit-cell volume          =     246.2189 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     number of electrons       =        48.00 (up:  24.00, down:  24.00)
     number of Kohn-Sham states=           24
     kinetic-energy cutoff     =      70.0000  Ry
     charge density cutoff     =     280.0000  Ry
     scf convergence threshold =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation=  SLA  PW   PBX  PBC
                           (   1   4   3   4   0   0   0)
     Hubbard projectors: atomic
     Hubbard parameters of DFT+U (Dudarev formulation) in eV:
     U(Ni-3d) =  7.6000
     U(NiB-3d) =  7.6000

     Internal variables: lda_plus_u = T, lda_plus_u_kind = 0

     celldm(1)=   9.671550  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.833333  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.288675  -0.166667   0.942809 )  
               a(2) = (   0.000000   0.333333   0.942809 )  
               a(3) = (  -0.288675  -0.166667   0.942809 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.732051 -1.000000  0.353553 )  
               b(2) = (  0.000000  2.000000  0.353553 )  
               b(3) = ( -1.732051 -1.000000  0.353553 )  


     PseudoPot. # 1 for Ni read from file:
     /scratch/timrov/QE_gitlab/tmp1/q-e/XSpectra/examples/pseudo/Ni_PBE_TM_2pj.UPF
     MD5 check sum: 3fd375d40f68096c892dcf97f555543a
     Pseudo is Norm-conserving, Zval = 18.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1195 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for Ni read from file:
     /scratch/timrov/QE_gitlab/tmp1/q-e/XSpectra/examples/pseudo/Ni_PBE_TM_2pj.UPF
     MD5 check sum: 3fd375d40f68096c892dcf97f555543a
     Pseudo is Norm-conserving, Zval = 18.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1195 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 3 for O  read from file:
     /scratch/timrov/QE_gitlab/tmp1/q-e/XSpectra/examples/pseudo/O_PBE_TM.UPF
     MD5 check sum: 7269e4db10efbd9bf64de7c8e654fab0
     Pseudo is Norm-conserving, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1095 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        Ni            18.00    58.69340     Ni( 1.00)
        NiB           18.00    58.69340     Ni( 1.00)
        O              6.00    15.99940     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Ni           1.000
        NiB         -1.000
        O            0.000

     12 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ni  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           NiB tau(   2) = (   0.0000000   0.6666667   0.4714045  )
         3           O   tau(   3) = (   0.2886751  -0.1666667   0.2357023  )
         4           O   tau(   4) = (  -0.2886751   0.1666667  -0.2357023  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:    19477 G-vectors     FFT dimensions: (  54,  54,  54)

     Estimated max dynamical RAM per process >       5.50 MB

     Estimated total dynamical RAM >      44.03 MB
     Generating pointlists ...
     new r_m :   0.1684 (alat units)  1.6287 (a.u.) for type    1
     new r_m :   0.1684 (alat units)  1.6287 (a.u.) for type    2
     new r_m :   0.1684 (alat units)  1.6287 (a.u.) for type    3

     Initial potential from superposition of free atoms

     starting charge      44.0000, renormalised to      48.0000

     negative rho (up, down):  6.983E-04 6.983E-04

     STARTING HUBBARD OCCUPATIONS:

     =================== HUBBARD OCCUPATIONS ===================
     ------------------------ ATOM    1 ------------------------
     Tr[ns(  1)] (up, down, total) =   5.00000  3.00000  8.00000
     Atomic magnetic moment for atom   1 =   2.00000
     SPIN  1
     eigenvalues:
       1.000  1.000  1.000  1.000  1.000
     eigenvectors (columns):
       1.000  0.000  0.000  0.000  0.000
       0.000  1.000  0.000  0.000  0.000
       0.000  0.000  1.000  0.000  0.000
       0.000  0.000  0.000  1.000  0.000
       0.000  0.000  0.000  0.000  1.000
     occupation matrix ns (before diag.):
       1.000  0.000  0.000  0.000  0.000
       0.000  1.000  0.000  0.000  0.000
       0.000  0.000  1.000  0.000  0.000
       0.000  0.000  0.000  1.000  0.000
       0.000  0.000  0.000  0.000  1.000
     SPIN  2
     eigenvalues:
       0.600  0.600  0.600  0.600  0.600
     eigenvectors (columns):
       1.000  0.000  0.000  0.000  0.000
       0.000  1.000  0.000  0.000  0.000
       0.000  0.000  1.000  0.000  0.000
       0.000  0.000  0.000  1.000  0.000
       0.000  0.000  0.000  0.000  1.000
     occupation matrix ns (before diag.):
       0.600  0.000  0.000  0.000  0.000
       0.000  0.600  0.000  0.000  0.000
       0.000  0.000  0.600  0.000  0.000
       0.000  0.000  0.000  0.600  0.000
       0.000  0.000  0.000  0.000  0.600
     ------------------------ ATOM    2 ------------------------
     Tr[ns(  2)] (up, down, total) =   3.00000  5.00000  8.00000
     Atomic magnetic moment for atom   2 =  -2.00000
     SPIN  1
     eigenvalues:
       0.600  0.600  0.600  0.600  0.600
     eigenvectors (columns):
       1.000  0.000  0.000  0.000  0.000
       0.000  1.000  0.000  0.000  0.000
       0.000  0.000  1.000  0.000  0.000
       0.000  0.000  0.000  1.000  0.000
       0.000  0.000  0.000  0.000  1.000
     occupation matrix ns (before diag.):
       0.600  0.000  0.000  0.000  0.000
       0.000  0.600  0.000  0.000  0.000
       0.000  0.000  0.600  0.000  0.000
       0.000  0.000  0.000  0.600  0.000
       0.000  0.000  0.000  0.000  0.600
     SPIN  2
     eigenvalues:
       1.000  1.000  1.000  1.000  1.000
     eigenvectors (columns):
       1.000  0.000  0.000  0.000  0.000
       0.000  1.000  0.000  0.000  0.000
       0.000  0.000  1.000  0.000  0.000
       0.000  0.000  0.000  1.000  0.000
       0.000  0.000  0.000  0.000  1.000
     occupation matrix ns (before diag.):
       1.000  0.000  0.000  0.000  0.000
       0.000  1.000  0.000  0.000  0.000
       0.000  0.000  1.000  0.000  0.000
       0.000  0.000  0.000  1.000  0.000
       0.000  0.000  0.000  0.000  1.000

     Number of occupied Hubbard levels =   16.0000

     Atomic wfc used for Hubbard projectors are NOT orthogonalized

     Starting wfcs are   26 randomized atomic wfcs

     total cpu time spent up to now is        0.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.0

     =================== HUBBARD OCCUPATIONS ===================
     ------------------------ ATOM    1 ------------------------
     Tr[ns(  1)] (up, down, total) =   3.45246  0.31076  3.76322
     Atomic magnetic moment for atom   1 =   3.14171
     SPIN  1
     eigenvalues:
       0.644  0.645  0.645  0.759  0.759
     eigenvectors (columns):
       1.000 -0.000  0.000  0.000 -0.000
       0.000  0.048 -0.716  0.456  0.526
       0.000  0.716  0.048  0.526 -0.456
      -0.000 -0.695 -0.047  0.542 -0.470
      -0.000 -0.047  0.695  0.470  0.542
     occupation matrix ns (before diag.):
       0.644  0.000  0.000  0.000  0.000
       0.000  0.700  0.000 -0.000  0.057
       0.000  0.000  0.700  0.057 -0.000
       0.000 -0.000  0.057  0.704 -0.000
       0.000  0.057 -0.000 -0.000  0.704
     SPIN  2
     eigenvalues:
       0.029  0.029  0.047  0.047  0.159
     eigenvectors (columns):
       0.000 -0.000  0.000 -0.000  1.000
       0.059 -0.695 -0.489 -0.523  0.000
       0.695  0.059 -0.523  0.489  0.000
      -0.714 -0.060 -0.510  0.476  0.000
      -0.060  0.714 -0.476 -0.510  0.000
     occupation matrix ns (before diag.):
       0.159  0.000  0.000  0.000  0.000
       0.000  0.038  0.000 -0.000  0.009
       0.000  0.000  0.038  0.009 -0.000
       0.000 -0.000  0.009  0.038 -0.000
       0.000  0.009 -0.000 -0.000  0.038
     ------------------------ ATOM    2 ------------------------
     Tr[ns(  2)] (up, down, total) =   0.31111  3.45204  3.76315
     Atomic magnetic moment for atom   2 =  -3.14092
     SPIN  1
     eigenvalues:
       0.029  0.029  0.047  0.047  0.160
     eigenvectors (columns):
       0.000 -0.000  0.000 -0.000  1.000
       0.079 -0.693 -0.490 -0.524  0.000
       0.693  0.079 -0.524  0.490  0.000
      -0.712 -0.082 -0.509  0.476  0.000
      -0.082  0.712 -0.476 -0.509  0.000
     occupation matrix ns (before diag.):
       0.160  0.000  0.000  0.000  0.000
       0.000  0.038  0.000 -0.000  0.009
       0.000  0.000  0.038  0.009 -0.000
       0.000 -0.000  0.009  0.038 -0.000
       0.000  0.009 -0.000 -0.000  0.038
     SPIN  2
     eigenvalues:
       0.644  0.645  0.645  0.759  0.759
     eigenvectors (columns):
       1.000 -0.000  0.000  0.000 -0.000
       0.000  0.050 -0.716  0.456  0.526
       0.000  0.716  0.050  0.526 -0.456
      -0.000 -0.694 -0.048  0.543 -0.470
      -0.000 -0.048  0.694  0.470  0.543
     occupation matrix ns (before diag.):
       0.644  0.000  0.000  0.000  0.000
       0.000  0.700  0.000 -0.000  0.057
       0.000  0.000  0.700  0.057 -0.000
       0.000 -0.000  0.057  0.704 -0.000
       0.000  0.057 -0.000 -0.000  0.704

     Number of occupied Hubbard levels =    7.5264

     total cpu time spent up to now is        0.4 secs

     total energy              =    -709.63360687 Ry
     estimated scf accuracy    <      93.72114966 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     7.93 Bohr mag/cell

     iteration #  2     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.0

     total cpu time spent up to now is        0.6 secs

     total energy              =    -722.47408049 Ry
     estimated scf accuracy    <      12.27812942 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     9.01 Bohr mag/cell

     iteration #  3     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =    -725.24994857 Ry
     estimated scf accuracy    <       4.08164527 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     8.49 Bohr mag/cell

     iteration #  4     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.50E-03,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.7 secs

     total energy              =    -727.16725208 Ry
     estimated scf accuracy    <       4.79811095 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     4.69 Bohr mag/cell

     iteration #  5     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.50E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =    -726.74788061 Ry
     estimated scf accuracy    <       4.37248168 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     4.64 Bohr mag/cell

     iteration #  6     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.50E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =    -726.83991779 Ry
     estimated scf accuracy    <       1.29486840 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     4.50 Bohr mag/cell

     iteration #  7     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.70E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =    -726.97583733 Ry
     estimated scf accuracy    <       0.20154281 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     4.35 Bohr mag/cell

     iteration #  8     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.20E-04,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.1 secs

     total energy              =    -727.04607826 Ry
     estimated scf accuracy    <       0.12528980 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     4.02 Bohr mag/cell

     iteration #  9     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.61E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     total energy              =    -727.00598064 Ry
     estimated scf accuracy    <       0.12325866 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     4.02 Bohr mag/cell

     iteration # 10     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.57E-04,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.2 secs

     total energy              =    -727.00828920 Ry
     estimated scf accuracy    <       0.09690464 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     4.13 Bohr mag/cell

     iteration # 11     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.02E-04,  avg # of iterations =  6.0

     total cpu time spent up to now is        1.3 secs

     total energy              =    -726.96455562 Ry
     estimated scf accuracy    <       0.06202912 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.94 Bohr mag/cell

     iteration # 12     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.29E-04,  avg # of iterations =  8.0

     total cpu time spent up to now is        1.4 secs

     total energy              =    -727.12599744 Ry
     estimated scf accuracy    <       0.03513651 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     3.73 Bohr mag/cell

     iteration # 13     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.32E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =    -727.03583529 Ry
     estimated scf accuracy    <       0.03862986 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.74 Bohr mag/cell

     iteration # 14     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.32E-05,  avg # of iterations =  6.0

     total cpu time spent up to now is        1.6 secs

     total energy              =    -727.05327584 Ry
     estimated scf accuracy    <       0.22707170 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.34 Bohr mag/cell

     iteration # 15     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.32E-05,  avg # of iterations =  8.0

     total cpu time spent up to now is        1.7 secs

     total energy              =    -727.13160871 Ry
     estimated scf accuracy    <       0.02127750 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.49 Bohr mag/cell

     iteration # 16     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.43E-05,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.8 secs

     total energy              =    -727.12101981 Ry
     estimated scf accuracy    <       0.06234526 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.43 Bohr mag/cell

     iteration # 17     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.43E-05,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.9 secs

     total energy              =    -727.02523361 Ry
     estimated scf accuracy    <       0.01594752 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.48 Bohr mag/cell

     iteration # 18     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.32E-05,  avg # of iterations =  7.0

     total cpu time spent up to now is        2.1 secs

     total energy              =    -727.22751401 Ry
     estimated scf accuracy    <       0.22168800 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.40 Bohr mag/cell

     iteration # 19     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.32E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     total energy              =    -727.17985560 Ry
     estimated scf accuracy    <       0.22671690 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     3.40 Bohr mag/cell

     iteration # 20     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.32E-05,  avg # of iterations =  6.0

     total cpu time spent up to now is        2.2 secs

     total energy              =    -727.21335808 Ry
     estimated scf accuracy    <       0.20744946 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.12 Bohr mag/cell

     iteration # 21     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.32E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     total energy              =    -727.21136447 Ry
     estimated scf accuracy    <       0.18304536 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.12 Bohr mag/cell

     iteration # 22     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.32E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.4 secs

     total energy              =    -727.20923359 Ry
     estimated scf accuracy    <       0.19301585 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.12 Bohr mag/cell

     iteration # 23     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.32E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.5 secs

     total energy              =    -727.20280528 Ry
     estimated scf accuracy    <       0.19322514 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     3.12 Bohr mag/cell

     iteration # 24     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.32E-05,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.6 secs

     total energy              =    -727.20740152 Ry
     estimated scf accuracy    <       0.22608258 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.97 Bohr mag/cell

     iteration # 25     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.32E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.7 secs

     total energy              =    -727.22037853 Ry
     estimated scf accuracy    <       0.22196327 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.97 Bohr mag/cell

     iteration # 26     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.32E-05,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.8 secs

     total energy              =    -727.21501036 Ry
     estimated scf accuracy    <       0.17370110 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.99 Bohr mag/cell

     iteration # 27     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.32E-05,  avg # of iterations =  6.0

     total cpu time spent up to now is        3.0 secs

     total energy              =    -727.29043641 Ry
     estimated scf accuracy    <       0.01481712 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.01 Bohr mag/cell

     iteration # 28     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.09E-05,  avg # of iterations =  1.5

     total cpu time spent up to now is        3.1 secs

     total energy              =    -727.29555804 Ry
     estimated scf accuracy    <       0.01388641 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     3.00 Bohr mag/cell

     iteration # 29     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.89E-05,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.2 secs

     total energy              =    -727.30730809 Ry
     estimated scf accuracy    <       0.02491636 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.88 Bohr mag/cell

     iteration # 30     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.89E-05,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.3 secs

     total energy              =    -727.30680087 Ry
     estimated scf accuracy    <       0.04105873 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.77 Bohr mag/cell

     iteration # 31     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.89E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.4 secs

     total energy              =    -727.30914544 Ry
     estimated scf accuracy    <       0.02249188 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.82 Bohr mag/cell

     iteration # 32     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.89E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.5 secs

     total energy              =    -727.30826514 Ry
     estimated scf accuracy    <       0.01829159 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.82 Bohr mag/cell

     iteration # 33     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.89E-05,  avg # of iterations =  3.5

     total cpu time spent up to now is        3.6 secs

     total energy              =    -727.30989238 Ry
     estimated scf accuracy    <       0.00600383 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.83 Bohr mag/cell

     iteration # 34     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.25E-05,  avg # of iterations =  1.5

     total cpu time spent up to now is        3.6 secs

     total energy              =    -727.31018495 Ry
     estimated scf accuracy    <       0.00497019 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.83 Bohr mag/cell

     iteration # 35     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  1.5

     total cpu time spent up to now is        3.7 secs

     total energy              =    -727.31029613 Ry
     estimated scf accuracy    <       0.00405026 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.82 Bohr mag/cell

     iteration # 36     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.44E-06,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.8 secs

     total energy              =    -727.31169715 Ry
     estimated scf accuracy    <       0.00061260 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.78 Bohr mag/cell

     iteration # 37     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.28E-06,  avg # of iterations =  6.0

     total cpu time spent up to now is        4.0 secs

     total energy              =    -727.31258321 Ry
     estimated scf accuracy    <       0.00012487 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.71 Bohr mag/cell

     iteration # 38     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.60E-07,  avg # of iterations =  5.0

     total cpu time spent up to now is        4.1 secs

     total energy              =    -727.31265397 Ry
     estimated scf accuracy    <       0.00007950 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.69 Bohr mag/cell

     iteration # 39     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.66E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.2 secs

     total energy              =    -727.31265752 Ry
     estimated scf accuracy    <       0.00004009 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.69 Bohr mag/cell

     iteration # 40     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.35E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is        4.3 secs

     total energy              =    -727.31266539 Ry
     estimated scf accuracy    <       0.00000439 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.69 Bohr mag/cell

     iteration # 41     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.14E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is        4.4 secs

     total energy              =    -727.31266254 Ry
     estimated scf accuracy    <       0.00000397 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.69 Bohr mag/cell

     iteration # 42     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.27E-09,  avg # of iterations =  6.0

     total cpu time spent up to now is        4.5 secs

     total energy              =    -727.31267051 Ry
     estimated scf accuracy    <       0.00000326 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.69 Bohr mag/cell

     iteration # 43     ecut=    70.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.79E-09,  avg # of iterations =  5.5
 
     Magnetic moment per site  (integrated on atomic sphere of radius R)
     atom   1 (R=0.168)  charge= 15.4309  magn=  1.1895
     atom   2 (R=0.168)  charge= 15.4313  magn= -1.1900
     atom   3 (R=0.168)  charge=  5.8139  magn=  0.0003
     atom   4 (R=0.168)  charge=  5.8139  magn=  0.0003

     total cpu time spent up to now is        4.6 secs

     End of self-consistent calculation

     =================== HUBBARD OCCUPATIONS ===================
     ------------------------ ATOM    1 ------------------------
     Tr[ns(  1)] (up, down, total) =   4.69471  3.56044  8.25515
     Atomic magnetic moment for atom   1 =   1.13427
     SPIN  1
     eigenvalues:
       0.907  0.907  0.956  0.956  0.970
     eigenvectors (columns):
       0.000 -0.000  0.000 -0.000  1.000
      -0.849 -0.212  0.135 -0.465 -0.000
      -0.212  0.849  0.465  0.135 -0.000
      -0.117  0.469 -0.840 -0.244  0.000
      -0.469 -0.117 -0.244  0.840  0.000
     occupation matrix ns (before diag.):
       0.970  0.000  0.000  0.000  0.000
       0.000  0.918  0.000 -0.000 -0.021
       0.000  0.000  0.918 -0.021 -0.000
       0.000 -0.000 -0.021  0.944 -0.000
       0.000 -0.021 -0.000 -0.000  0.944
     SPIN  2
     eigenvalues:
       0.346  0.346  0.952  0.952  0.966
     eigenvectors (columns):
      -0.000 -0.000 -0.000 -0.000  1.000
       0.650 -0.458 -0.132 -0.592 -0.000
       0.458  0.650 -0.592  0.132 -0.000
       0.349  0.495  0.776 -0.173  0.000
       0.495 -0.349  0.173  0.776  0.000
     occupation matrix ns (before diag.):
       0.966  0.000  0.000  0.000  0.000
       0.000  0.568  0.000 -0.000 -0.292
       0.000  0.000  0.568 -0.292  0.000
       0.000 -0.000 -0.292  0.729 -0.000
       0.000 -0.292  0.000 -0.000  0.729
     ------------------------ ATOM    2 ------------------------
     Tr[ns(  2)] (up, down, total) =   3.56018  4.69495  8.25513
     Atomic magnetic moment for atom   2 =  -1.13477
     SPIN  1
     eigenvalues:
       0.345  0.345  0.952  0.952  0.966
     eigenvectors (columns):
      -0.000 -0.000 -0.000 -0.000  1.000
       0.653 -0.455 -0.132 -0.591 -0.000
       0.455  0.653 -0.591  0.132 -0.000
       0.346  0.497  0.777 -0.174  0.000
       0.497 -0.346  0.174  0.777  0.000
     occupation matrix ns (before diag.):
       0.966  0.000  0.000  0.000  0.000
       0.000  0.568  0.000 -0.000 -0.292
       0.000  0.000  0.568 -0.292  0.000
       0.000 -0.000 -0.292  0.730 -0.000
       0.000 -0.292  0.000 -0.000  0.730
     SPIN  2
     eigenvalues:
       0.907  0.907  0.956  0.956  0.970
     eigenvectors (columns):
       0.000 -0.000  0.000 -0.000  1.000
      -0.849 -0.213  0.135 -0.465 -0.000
      -0.213  0.849  0.465  0.135 -0.000
      -0.118  0.470 -0.840 -0.244  0.000
      -0.470 -0.118 -0.244  0.840  0.000
     occupation matrix ns (before diag.):
       0.970  0.000  0.000  0.000  0.000
       0.000  0.918  0.000 -0.000 -0.021
       0.000  0.000  0.918 -0.021 -0.000
       0.000 -0.000 -0.021  0.944 -0.000
       0.000 -0.021 -0.000 -0.000  0.944

     Number of occupied Hubbard levels =   16.5103

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


          k = 0.0000 0.0000 0.0000 (  2437 PWs)   bands (ev):

  -103.0897-101.6606 -62.3460 -62.3460 -62.0865 -60.7940 -60.7940 -60.6776
    -4.4815  -2.7578   6.0225   8.9814   8.9814  10.6711  10.7171  10.7171
    12.2968  12.2968  13.0786  13.1440  13.1440  13.5586  13.9550  13.9550

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


          k = 0.0000 0.0000 0.0000 (  2437 PWs)   bands (ev):

  -103.0977-101.6544 -62.3524 -62.3524 -62.0975 -60.7885 -60.7885 -60.6706
    -4.4803  -2.7563   6.0224   8.9783   8.9783  10.6698  10.7151  10.7151
    12.2966  12.2966  13.0794  13.1460  13.1460  13.5598  13.9525  13.9525

     highest occupied level (ev):    13.9550

!    total energy              =    -727.31267243 Ry
     estimated scf accuracy    <       0.00000096 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =    -387.31397254 Ry
     hartree contribution      =     216.05245230 Ry
     xc contribution           =     -78.88600240 Ry
     ewald contribution        =    -477.64553572 Ry
     Hubbard energy            =       0.48038594 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     2.69 Bohr mag/cell

     convergence has been achieved in  43 iterations

     Writing all to output data dir /scratch/timrov/QE_gitlab/tmp1/q-e/XSpectra/examples/results/tmp/NiO.save/
 
     init_run     :      0.16s CPU      0.18s WALL (       1 calls)
     electrons    :      3.98s CPU      4.29s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.05s CPU      0.05s WALL (       1 calls)
     hinit0       :      0.08s CPU      0.10s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.53s CPU      2.70s WALL (      43 calls)
     sum_band     :      0.48s CPU      0.54s WALL (      43 calls)
     v_of_rho     :      0.86s CPU      0.94s WALL (      44 calls)
     mix_rho      :      0.10s CPU      0.10s WALL (      43 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     176 calls)
     init_us_2:cp :      0.01s CPU      0.01s WALL (     176 calls)
     cegterg      :      2.51s CPU      2.67s WALL (      86 calls)

     Called by *egterg:
     cdiaghg      :      0.22s CPU      0.23s WALL (     425 calls)
     h_psi        :      2.18s CPU      2.33s WALL (     427 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     339 calls)

     Called by h_psi:
     h_psi:calbec :      0.02s CPU      0.02s WALL (     427 calls)
     vloc_psi     :      2.12s CPU      2.26s WALL (     427 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     427 calls)
     vhpsi        :      0.02s CPU      0.02s WALL (     427 calls)

     General routines
     calbec       :      0.04s CPU      0.04s WALL (     942 calls)
     fft          :      0.26s CPU      0.31s WALL (     833 calls)
     ffts         :      0.02s CPU      0.02s WALL (      86 calls)
     fftw         :      2.24s CPU      2.41s WALL (   13614 calls)
     davcio       :      0.00s CPU      0.00s WALL (       2 calls)
 
     Parallel routines

     Hubbard U routines
     new_ns       :      0.01s CPU      0.01s WALL (      43 calls)
     vhpsi        :      0.02s CPU      0.02s WALL (     427 calls)
 
     PWSCF        :      4.26s CPU      4.62s WALL

 
   This run was terminated on:  15: 9:17   7Feb2022            

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