    <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
                                ___
                             .-'   `'.
                            /         \
                            |         ;
                            |         |           ___.--,
                   _.._     |0) ~ (0) |    _.---'`__.-( (_.
            __.--'`_.. '.__.\    '--. \_.-' ,.--'`     `""`
           ( ,.--'`   ',__ /./;   ;, '.__.'`    __
           _`) )  .---.__.' / |   |\   \__..--""  """--.,_
          `---' .'.''-._.-'`_./  /\ '.  \ _.-~~~````~~~-._`-.__.'
                | |  .' _.-' |  |  \  \  '.               `~---`
                 \ \/ .'     \  \   '. '-._)
                  \/ /        \  \    `=.__`~-.
             jgs  / /\         `) )    / / `"".`\
            , _.-'.'\ \        / /    ( (     / /
             `--~`   ) )    .-'.'      '.'.  | (
                    (/`    ( (`          ) )  '-;
                     `      '-;         (-'

    This program is free software; you can redistribute it and/or modify
    it under the terms of the GNU General Public License as published by
    the Free Software Foundation; either version 2, or (at your option)
    any later version.

    This program is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU General Public License for more details.

    You should have received a copy of the GNU General Public License
    along with this program; if not, write to the Free Software
    Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA

    <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>

                           Running octopus

Version                : 16.0
Commit                 : a2bd91f071
Configuration time     : 2025-04-03T13:41:02
Configuration options  :  mpi libxc_fxc libxc_kxc
Optional libraries     : cgal metis
Architecture           : x86_64
C compiler             : /usr/bin/cc
C compiler flags       : -O3 -g
C++ compiler           : /usr/bin/c++
C++ compiler flags     : -O3 -g
Fortran compiler       : /usr/bin/gfortran (GCC version 12.2.0)
Fortran compiler flags : -march=native -O3 -g -fno-var-tracking-assignments -ffree-line-length-none -ffree-line-length-none

          The octopus is swimming in cfelm-pcx65043 (Linux)


            Calculation started on 2025/04/03 at 23:11:01


************************** Calculation Mode **************************
Input: [CalculationMode = gs]
**********************************************************************

Input: [SpinComponents = polarized]

******************************* Space ********************************
Octopus will run in 3 dimension(s).
Octopus will treat the system as periodic in 3 dimension(s).
**********************************************************************

Input: [AllElectronType = no]
Input: [PseudopotentialSet = standard]
Reading Coordinates from ReducedCoordinates block

****************************** Species *******************************
  Species 'Ni1'
    type             : pseudopotential
    file             : '/opt/octopus/share/octopus/pseudopotentials/quantum-simulation.org/hscv/pbe//Ni_HSCV_PBE-1.0.xml'
    file format      : QSO
    valence charge   : 16.0
    atomic number    :  28
    form on file     : semilocal
    orbital origin   : from file
    lmax             : 2
    llocal           : 0
    projectors per l : 1
    total projectors : 2
    application form : kleinman-bylander
    orbitals         :  9
    bound orbitals   :  9

  Species 'Ni2'
    type             : pseudopotential
    file             : '/opt/octopus/share/octopus/pseudopotentials/quantum-simulation.org/hscv/pbe//Ni_HSCV_PBE-1.0.xml'
    file format      : QSO
    valence charge   : 16.0
    atomic number    :  28
    form on file     : semilocal
    orbital origin   : from file
    lmax             : 2
    llocal           : 0
    projectors per l : 1
    total projectors : 2
    application form : kleinman-bylander
    orbitals         :  9
    bound orbitals   :  9

  Species 'O'
    type             : pseudopotential
    file             : '/opt/octopus/share/octopus/pseudopotentials/PSF/O.psf'
    file format      : PSF
    valence charge   : 6.0
    atomic number    :   8
    form on file     : semilocal
    orbital origin   : calculated
    lmax             : 1
    llocal           : 0
    projectors per l : 1
    total projectors : 1
    application form : kleinman-bylander
    orbitals         :  9
    bound orbitals   :  4

**********************************************************************


***************************** Symmetries *****************************
Space group No.  166
International: R-3m
Schoenflies: D3d^5
Info: The system has    12 symmorphic symmetries that can be used.
  Index                Rotation matrix                      Fractional translations
    1 :     1   0   0     0   1   0     0   0   1      0.000000    0.000000    0.000000
    2 :    -1   0   0     0  -1   0     0   0  -1      0.000000    0.000000    0.000000
    3 :     0  -1   0     1  -1   0     0  -2   1      0.000000    0.000000    0.000000
    4 :     0   1   0    -1   1   0     0   2  -1      0.000000    0.000000    0.000000
    5 :    -1   1   0    -1   0   0    -2   0   1      0.000000    0.000000    0.000000
    6 :     1  -1   0     1   0   0     2   0  -1      0.000000    0.000000    0.000000
    7 :     1   0   0     1  -1   0     2   0  -1      0.000000    0.000000    0.000000
    8 :    -1   0   0    -1   1   0    -2   0   1      0.000000    0.000000    0.000000
    9 :    -1   1   0     0   1   0     0   2  -1      0.000000    0.000000    0.000000
   10 :     1  -1   0     0  -1   0     0  -2   1      0.000000    0.000000    0.000000
   11 :     0  -1   0    -1   0   0     0   0  -1      0.000000    0.000000    0.000000
   12 :     0   1   0     1   0   0     0   0   1      0.000000    0.000000    0.000000
Info: The system also has     0 nonsymmorphic symmetries (not used for electrons).
**********************************************************************

Input: [CurvMethod = curv_affine]
Input: [DerivativesStencil = stencil_stargeneral]

****************************** Lattice *******************************
  Lattice Vectors [b]
    0.000000    3.940450    3.940450
    3.940450    0.000000    3.940450
    7.880900    7.880900    0.000000
  Cell volume =           244.7358 [b^3]
  Reciprocal-Lattice Vectors [b^-1]
   -0.797267    0.797267    0.797267
    0.797267   -0.797267    0.797267
    0.398634    0.398634   -0.398634
  Cell angles [degree]
    alpha =   60.000
    beta  =   60.000
    gamma =   60.000
**********************************************************************

Checking if the generated full k-point grid is symmetric
Info: Parallelization in kpt_check
Info: Node in group    0 will manage      2 kpt_check:     1 -      2
Info: Node in group    1 will manage      2 kpt_check:     3 -      4
Info: Node in group    2 will manage      2 kpt_check:     5 -      6
Info: Node in group    3 will manage      2 kpt_check:     7 -      8

     4 k-points generated from parameters :
 ---------------------------------------------------
    n =    2    2    2

    s1  =  0.00  0.00  0.00

   index |      weight  |             coordinates              |
       1 |     0.125000 |    0.000000    0.000000    0.000000  |
       2 |     0.375000 |    0.000000    0.500000    0.000000  |
       3 |     0.125000 |    0.000000    0.000000    0.500000  |
       4 |     0.375000 |    0.000000    0.500000    0.500000  |

Input: [SmearingFunction = semiconducting]
Input: [SymmetrizeDensity = yes]

******************************* States *******************************
Total electronic charge  =       44.000
Number of states         =       30
States block-size        =        4
**********************************************************************


************************** Parallelization ***************************
Info: Octopus will run in *parallel*

      Number of processes           :       4
      Number of threads per process :       1

Info: Number of nodes in ParKPoints  group:     4 (           8)
Info: Octopus will waste at least  0.00% of computer time.
**********************************************************************

Info: Parallelization in k-points
Info: Node in group    0 will manage      2 k-points:     1 -      2
Info: Node in group    1 will manage      2 k-points:     3 -      4
Info: Node in group    2 will manage      2 k-points:     5 -      6
Info: Node in group    3 will manage      2 k-points:     7 -      8
Info: Generating weights for finite-difference discretization of x-gradient
Info: Generating weights for finite-difference discretization of y-gradient
Info: Generating weights for finite-difference discretization of z-gradient
Info: Generating weights for finite-difference discretization of Laplacian

******************************** Grid ********************************
Simulation Box:
  Type = parallelepiped
  Lengths [b] = (   5.573,   5.573,  11.145)
Main mesh:
  Spacing [b] = ( 0.398, 0.398, 0.398)    volume/point [b^3] =      0.04459
  # inner mesh =       5488
  # total mesh =      15632
  Grid Cutoff [H] =    31.146137    Grid Cutoff [Ry] =    62.292273
**********************************************************************

Checking if the real-space grid is symmetric
Info: states-block size = 0.5 MiB
Input: [StatesPack = yes]
Input: [StatesOrthogonalization = cholesky_serial]
Info: the XCFunctional has been selected to match the pseudopotentials
      used in the calculation.

**************************** Theory Level ****************************
Input: [TheoryLevel = kohn_sham]

Exchange-correlation:
  Exchange
    Perdew, Burke & Ernzerhof (GGA)
    [1] J. P. Perdew, K. Burke, and M. Ernzerhof.,  Phys. Rev. Lett. 77, 3865 (1996)
    [2] J. P. Perdew, K. Burke, and M. Ernzerhof.,  Phys. Rev. Lett. 78, 1396 (1997)
  Correlation
    Perdew, Burke & Ernzerhof (GGA)
    [1] J. P. Perdew, K. Burke, and M. Ernzerhof.,  Phys. Rev. Lett. 77, 3865 (1996)
    [2] J. P. Perdew, K. Burke, and M. Ernzerhof.,  Phys. Rev. Lett. 78, 1396 (1997)

**********************************************************************


****************************** Hartree *******************************
Input: [DressedOrbitals = no]
The chosen Poisson solver is 'fast Fourier transform'
Input: [PoissonFFTKernel = fft_nocut]
**********************************************************************

Info: FFT grid dimensions       = 14 x 14 x 28
      Total grid size           = 5488 (      0.0 MiB )
Input: [FilterPotentials = filter_TS]
Info: Pseudopotential for Ni1
  Radii for localized parts:
    local part     =  2.8 b
    non-local part =  2.6 b
    orbitals       = 10.2 b

Info: Pseudopotential for Ni2
  Radii for localized parts:
    local part     =  2.8 b
    non-local part =  2.6 b
    orbitals       = 10.2 b

Info: Pseudopotential for O
  Radii for localized parts:
    local part     =  2.6 b
    non-local part =  1.8 b
    orbitals       =  6.9 b

Input: [RelativisticCorrection = non_relativistic]
Input: [DFTULevel = dft_u_none]
Input: [MagneticConstrain = 0]

****************** Approximate memory requirements *******************
Mesh
  global  :       0.1 MiB
  local   :       0.5 MiB
  total   :       0.6 MiB

States
  real    :      28.6 MiB (par_kpoints + par_states + par_domains)
  complex :      57.2 MiB (par_kpoints + par_states + par_domains)

**********************************************************************

Info: Generating external potential
      done.
Input: [InteractionTiming = timing_exact]
Info: Octopus initialization completed.
Info: Starting calculation mode.
Info: Allocating ground state wave-functions
Info: Blocks of states
      Block       1 contains       4 states:       1 -       4
      Block       2 contains       4 states:       5 -       8
      Block       3 contains       4 states:       9 -      12
      Block       4 contains       4 states:      13 -      16
      Block       5 contains       4 states:      17 -      20
      Block       6 contains       4 states:      21 -      24
      Block       7 contains       4 states:      25 -      28
      Block       8 contains       2 states:      29 -      30
Info: Ground-state allocation done.
Info: Could not find 'restart/gs' directory for restart.
Info: No restart information will be read.

**************************** Eigensolver *****************************
Input: [Eigensolver = chebyshev_filter]
Input: [SubspaceDiagonalization = standard]
**********************************************************************

Input: [MixField = potential] (what to mix during SCF cycles)
Input: [MixingScheme = broyden]
Info: Mixing uses    4 steps and restarts after   20 steps.
Input: [LCAOStart = lcao_states]
Input: [LCAOScaleFactor = 1.000]
Input: [LCAOMaximumOrbitalRadius = 20.00 b]
Input: [GuessMagnetDensity = user_defined]
Info: Unnormalized total charge =     43.992575
Info: Renormalized total charge =     44.000000
Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       7.050529
   2       Ni2      -7.050529
   3         O       0.000000
   4         O       0.000000
Info: Setting up Hamiltonian.
Info: Performing initial LCAO calculation with     26 orbitals.
Info: Getting Hamiltonian matrix elements.
ETA: .......1......2.......3......4......5.......6......7.......8......9......0

Eigenvalues [H]
 #st  Spin   Eigenvalue      Occupation
#k =       1, k = (  0.000000,  0.000000,  0.000000)
   1   up    -2.369089       1.000000
   1   dn    -2.369089       1.000000
   2   up    -2.365993       1.000000
   2   dn    -2.365995       1.000000
   3   up    -2.365616       1.000000
   3   dn    -2.365616       1.000000
   4   up    -2.007893       1.000000
   4   dn    -2.007908       1.000000
   5   up    -2.006789       1.000000
   5   dn    -2.006816       1.000000
   6   up    -2.006149       1.000000
   6   dn    -2.006157       1.000000
   7   up    -0.703702       1.000000
   7   dn    -0.703473       1.000000
   8   up    -0.653490       1.000000
   8   dn    -0.655475       1.000000
   9   up    -0.242742       1.000000
   9   dn    -0.235612       1.000000
  10   up    -0.138315       1.000000
  10   dn    -0.139620       1.000000
  11   up    -0.138098       1.000000
  11   dn    -0.139495       1.000000
  12   up    -0.099131       1.000000
  12   dn    -0.099772       1.000000
  13   up    -0.098636       1.000000
  13   dn    -0.099339       1.000000
  14   up    -0.098595       1.000000
  14   dn    -0.099297       1.000000
  15   up     0.144497       1.000000
  15   dn     0.144825       1.000000
  16   up     0.147112       1.000000
  16   dn     0.146649       1.000000
  17   up     0.148578       1.000000
  17   dn     0.149457       1.000000
  18   up     0.149724       1.000000
  18   dn     0.149959       1.000000
  19   up     0.187518       1.000000
  19   dn     0.188211       1.000000
  20   up     0.187589       1.000000
  20   dn     0.188279       1.000000
  21   up     0.391642       1.000000
  21   dn     0.403004       1.000000
  22   up     0.447616       1.000000
  22   dn     0.448186       1.000000
  23   up     0.449719       1.000000
  23   dn     0.450284       1.000000
  24   up     0.488145       1.000000
  24   dn     0.489624       1.000000
  25   up     0.488176       1.000000
  25   dn     0.489660       1.000000
  26   up     0.498347       1.000000
  26   dn     0.504696       1.000000
#k =       2, k = (  0.000000,  0.500000,  0.000000)
   1   up    -2.346364       1.000000
   1   dn    -2.346398       1.000000
   2   up    -2.343561       1.000000
   2   dn    -2.343594       1.000000
   3   up    -1.988221       1.000000
   3   dn    -1.988232       1.000000
   4   up    -1.986987       1.000000
   4   dn    -1.986998       1.000000
   5   up    -1.902669       1.000000
   5   dn    -1.902893       1.000000
   6   up    -1.559100       1.000000
   6   dn    -1.559558       1.000000
   7   up    -0.551061       1.000000
   7   dn    -0.552545       1.000000
   8   up    -0.541460       1.000000
   8   dn    -0.546303       1.000000
   9   up     0.037263       1.000000
   9   dn     0.032434       1.000000
  10   up     0.075267       1.000000
  10   dn     0.083654       1.000000
  11   up     0.135889       1.000000
  11   dn     0.130751       1.000000
  12   up     0.136984       1.000000
  12   dn     0.131711       1.000000
  13   up     0.144830       1.000000
  13   dn     0.141235       1.000000
  14   up     0.261714       1.000000
  14   dn     0.256237       1.000000
  15   up     0.634689       1.000000
  15   dn     0.643523       1.000000
  16   up     0.657260       1.000000
  16   dn     0.662665       1.000000
  17   up     0.664427       1.000000
  17   dn     0.665225       1.000000
  18   up     0.739563       1.000000
  18   dn     0.748925       1.000000
  19   up     0.965323       1.000000
  19   dn     0.965674       1.000000
  20   up     0.970088       1.000000
  20   dn     0.971375       1.000000
  21   up     1.087406       0.000000
  21   dn     1.090669       0.000000
  22   up     1.100368       0.000000
  22   dn     1.102351       0.000000
  23   up     1.218437       0.000000
  23   dn     1.218808       0.000000
  24   up     1.390287       0.000000
  24   dn     1.394261       0.000000
  25   up     1.407062       0.000000
  25   dn     1.409444       0.000000
  26   up     1.524376       0.000000
  26   dn     1.524660       0.000000
#k =       3, k = (  0.000000,  0.000000,  0.500000)
   1   up    -2.366348       1.000000
   1   dn    -2.366350       1.000000
   2   up    -2.363322       1.000000
   2   dn    -2.363324       1.000000
   3   up    -2.249419       1.000000
   3   dn    -2.249505       1.000000
   4   up    -2.006131       1.000000
   4   dn    -2.006134       1.000000
   5   up    -2.004725       1.000000
   5   dn    -2.004728       1.000000
   6   up    -1.893992       1.000000
   6   dn    -1.894135       1.000000
   7   up    -0.665891       1.000000
   7   dn    -0.668808       1.000000
   8   up    -0.659087       1.000000
   8   dn    -0.660595       1.000000
   9   up    -0.118139       1.000000
   9   dn    -0.111795       1.000000
  10   up    -0.079459       1.000000
  10   dn    -0.082038       1.000000
  11   up    -0.068049       1.000000
  11   dn    -0.070074       1.000000
  12   up    -0.067796       1.000000
  12   dn    -0.069913       1.000000
  13   up    -0.043505       1.000000
  13   dn    -0.045697       1.000000
  14   up    -0.043044       1.000000
  14   dn    -0.045291       1.000000
  15   up     0.284430       1.000000
  15   dn     0.285604       1.000000
  16   up     0.287489       1.000000
  16   dn     0.288653       1.000000
  17   up     0.290895       1.000000
  17   dn     0.294969       1.000000
  18   up     0.398569       1.000000
  18   dn     0.405023       1.000000
  19   up     0.413934       1.000000
  19   dn     0.414826       1.000000
  20   up     0.414945       1.000000
  20   dn     0.415805       1.000000
  21   up     0.524712       1.000000
  21   dn     0.536425       1.000000
  22   up     0.580651       1.000000
  22   dn     0.582282       1.000000
  23   up     0.582550       1.000000
  23   dn     0.584205       1.000000
  24   up     0.719770       1.000000
  24   dn     0.720729       1.000000
  25   up     0.720011       1.000000
  25   dn     0.720957       1.000000
  26   up     0.756888       1.000000
  26   dn     0.757043       1.000000
#k =       4, k = (  0.000000,  0.500000,  0.500000)
   1   up    -2.348065       1.000000
   1   dn    -2.348080       1.000000
   2   up    -2.346316       1.000000
   2   dn    -2.346338       1.000000
   3   up    -1.990190       1.000000
   3   dn    -1.990203       1.000000
   4   up    -1.989537       1.000000
   4   dn    -1.989551       1.000000
   5   up    -1.943272       1.000000
   5   dn    -1.943507       1.000000
   6   up    -1.598651       1.000000
   6   dn    -1.599078       1.000000
   7   up    -0.557745       1.000000
   7   dn    -0.562535       1.000000
   8   up    -0.548621       1.000000
   8   dn    -0.549614       1.000000
   9   up     0.015081       1.000000
   9   dn     0.017080       1.000000
  10   up     0.050872       1.000000
  10   dn     0.051271       1.000000
  11   up     0.115376       1.000000
  11   dn     0.112043       1.000000
  12   up     0.130025       1.000000
  12   dn     0.126448       1.000000
  13   up     0.130313       1.000000
  13   dn     0.126725       1.000000
  14   up     0.244187       1.000000
  14   dn     0.239655       1.000000
  15   up     0.565355       1.000000
  15   dn     0.571328       1.000000
  16   up     0.599688       1.000000
  16   dn     0.603210       1.000000
  17   up     0.639680       1.000000
  17   dn     0.640787       1.000000
  18   up     0.704020       1.000000
  18   dn     0.714290       1.000000
  19   up     0.915207       1.000000
  19   dn     0.915466       1.000000
  20   up     0.942700       1.000000
  20   dn     0.943903       1.000000
  21   up     0.985029       1.000000
  21   dn     0.986497       1.000000
  22   up     1.015602       0.666667
  22   dn     1.016310       0.000000
  23   up     1.172527       0.000000
  23   dn     1.176570       0.000000
  24   up     1.288998       0.000000
  24   dn     1.291261       0.000000
  25   up     1.321663       0.000000
  25   dn     1.322083       0.000000
  26   up     1.470684       0.000000
  26   dn     1.474690       0.000000
Generating random wavefunctions for states       27 and above
Orthogonalizing wavefunctions.
Info: Ground-state restart information will be written to 'restart/gs'.
Info: SCF using complex wavefunctions.
Info: Starting SCF iteration.

*********************** SCF CYCLE ITER #    1 ************************
 etot  = -2.54014224E+02 abs_ev   =  1.20E+01 rel_ev   =  4.28E-01
 ediff =        2.54E+02 abs_dens =  1.18E+01 rel_dens =  2.69E-01
Matrix vector products:    200
Converged eigenvectors:      1

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    dn       -2.381888    1.000000   ( 1.4E-05)
      1       2    up       -2.381888    1.000000   ( 2.1E-05)
      1       4    up       -2.381887    1.000000   ( 1.1E-05)
      1       4    dn       -2.381887    1.000000   ( 1.4E-05)
      1       1    dn       -2.381567    1.000000   ( 7.7E-08)
      1       1    up       -2.381567    1.000000   ( 1.6E-07)
      1       3    up       -2.381567    1.000000   ( 5.0E-06)
      1       3    dn       -2.381567    1.000000   ( 6.0E-06)

  [output of 163 eigenvalues skipped: maximum error = 2.2E-02]

     22       4    up        0.337557    1.000000   ( 2.2E-02)
     23       3    up        0.342381    1.000000   ( 2.3E-03)
     23       3    dn        0.342382    1.000000   ( 2.1E-03)
     24       3    up        0.343678    1.000000   ( 8.5E-04)
     24       3    dn        0.343680    1.000000   ( 2.1E-03)
     22       1    dn        0.345887    1.000000   ( 1.1E-03)
     22       1    up        0.345887    1.000000   ( 2.2E-04)
     23       1    up        0.347195    1.000000   ( 5.9E-04)
     23       1    dn        0.347195    1.000000   ( 1.6E-03)
     22       2    dn        0.348651    0.000000   ( 5.3E-03)
     22       2    up        0.348660    0.000000   ( 1.3E-02)
     24       1    dn        0.349773    0.000000   ( 2.5E-02)
     24       1    up        0.349786    0.000000   ( 5.3E-03)
     23       2    dn        0.369160    0.000000   ( 2.4E-03)
     23       2    up        0.369162    0.000000   ( 4.5E-03)
     25       3    dn        0.390602    0.000000   ( 4.0E-03)
     25       3    up        0.390603    0.000000   ( 8.9E-03)

  [output of 44 eigenvalues skipped: maximum error = 1.5E+00]

     30       2    up        0.786520    0.000000   ( 1.4E+00)
     29       3    up        0.861337    0.000000   ( 1.1E+00)
     30       3    up        0.901989    0.000000   ( 1.8E+00)
     30       1    dn        0.941093    0.000000   ( 2.7E+00)
     30       2    dn        1.110459    0.000000   ( 3.9E+00)
     29       3    dn        2.093788    0.000000   ( 7.1E+00)
     30       4    up        2.551068    0.000000   ( 8.7E+00)
     30       3    dn       16.787587    0.000000   ( 2.0E+01)

Density of states:

----------%-----------------------------------------------------------
----------%-----------------------------------------------------------
----------%-----------------------------------------------------------
--------%%%-----------------------------------------------------------
--------%%%-----------------------------------------------------------
--------%%%-----------------------------------------------------------
%%------%%%-----------------------------------------------------------
%%------%%%-----------------------------------------------------------
%%----%-%%%%----------------------------------------------------------
%%----%-%%%%----------------------------------------------------------
          ^

Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       3.602919
   2       Ni2      -3.601024
   3         O      -0.000478
   4         O      -0.000478

Elapsed time for SCF step     1:          0.88
**********************************************************************


*********************** SCF CYCLE ITER #    2 ************************
 etot  = -2.81339450E+02 abs_ev   =  5.13E+00 rel_ev   =  1.54E-01
 ediff =        2.73E+01 abs_dens =  1.06E+01 rel_dens =  2.41E-01
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       1    up       -2.586443    1.000000   ( 1.8E-03)
      1       3    up       -2.586442    1.000000   ( 1.8E-03)
      1       2    up       -2.586393    1.000000   ( 1.9E-03)
      1       4    up       -2.586390    1.000000   ( 3.5E-03)
      1       1    dn       -2.586165    1.000000   ( 1.8E-03)
      1       2    dn       -2.586114    1.000000   ( 1.8E-03)
      1       4    dn       -2.586113    1.000000   ( 2.0E-03)
      1       3    dn       -2.586066    1.000000   ( 2.1E-02)

  [output of 159 eigenvalues skipped: maximum error = 1.7E-01]

     21       1    up        0.082074    1.000000   ( 7.6E-03)
     22       1    dn        0.082245    1.000000   ( 5.4E-03)
     22       1    up        0.082310    1.000000   ( 6.6E-03)
     22       4    dn        0.094905    1.000000   ( 6.4E-03)
     22       4    up        0.097674    1.000000   ( 4.8E-02)
     21       3    up        0.118461    1.000000   ( 7.5E-03)
     22       3    up        0.118891    1.000000   ( 7.4E-03)
     21       3    dn        0.125493    1.000000   ( 9.6E-02)
     22       3    dn        0.125886    1.000000   ( 9.6E-02)
     23       4    dn        0.149273    0.000000   ( 1.4E-02)
     23       4    up        0.153714    0.000000   ( 6.5E-02)
     24       4    dn        0.153947    0.000000   ( 1.2E-02)
     24       4    up        0.156938    0.000000   ( 5.5E-02)
     23       3    up        0.164754    0.000000   ( 8.1E-03)
     24       3    up        0.165421    0.000000   ( 8.0E-03)
     23       1    dn        0.170680    0.000000   ( 6.2E-03)
     23       1    up        0.170737    0.000000   ( 5.2E-03)

  [output of 48 eigenvalues skipped: maximum error = 5.4E-01]

     30       2    dn        0.735867    0.000000   ( 4.7E-01)
     30       2    up        0.742828    0.000000   ( 7.2E-01)
     30       1    up        0.766634    0.000000   ( 1.7E-01)
     30       1    dn        0.770774    0.000000   ( 5.4E-01)
     29       3    up        0.807985    0.000000   ( 4.4E-01)
     29       3    dn        0.809999    0.000000   ( 2.3E-01)
     30       3    dn        0.815566    0.000000   ( 1.3E-01)
     30       3    up        0.816006    0.000000   ( 6.9E-01)

Density of states:

-----------------------------------------------------%----------------
-----------------------------------------------------%----------------
%-%-----------------------------------------------%--%----------------
%-%-----------------------------------------------%%-%----------------
%-%-----------------------------------------------%%%%%---------------
%-%-----------------------------------------------%%%%%-%-------------
%-%----------------------------------------%------%%%%%-%-------------
%-%----------------------------------------%------%%%%%-%-------------
%-%----------------------------------------%------%%%%%-%---%--%%%----
%-%---------------------------------------%%-----%%%%%%%%-%%%%%%%%-%%%
                                                       ^

Total Magnetic Moment:
 mz =  -0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.030213
   2       Ni2      -1.010086
   3         O      -0.002943
   4         O      -0.002943

Elapsed time for SCF step     2:          0.21
**********************************************************************


*********************** SCF CYCLE ITER #    3 ************************
 etot  = -2.73399631E+02 abs_ev   =  2.14E+00 rel_ev   =  6.89E-02
 ediff =        7.94E+00 abs_dens =  2.58E+00 rel_dens =  5.87E-02
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    up       -2.458155    1.000000   ( 1.5E-03)
      1       4    up       -2.458154    1.000000   ( 1.6E-03)
      1       1    up       -2.457962    1.000000   ( 1.5E-03)
      1       3    up       -2.457960    1.000000   ( 1.5E-03)
      2       2    up       -2.456050    1.000000   ( 1.5E-03)
      2       4    up       -2.456049    1.000000   ( 1.6E-03)
      2       1    up       -2.455997    1.000000   ( 1.4E-03)
      2       3    up       -2.455994    1.000000   ( 1.4E-03)

  [output of 159 eigenvalues skipped: maximum error = 7.4E-03]

     22       2    up        0.109304    1.000000   ( 2.7E-03)
     21       4    up        0.110937    1.000000   ( 2.4E-03)
     22       4    up        0.112627    1.000000   ( 2.2E-03)
     21       4    dn        0.113258    1.000000   ( 4.7E-03)
     22       4    dn        0.114610    1.000000   ( 4.6E-03)
     21       3    up        0.117001    1.000000   ( 2.6E-03)
     22       3    up        0.117703    1.000000   ( 2.6E-03)
     21       3    dn        0.118868    1.000000   ( 2.2E-03)
     22       3    dn        0.119583    1.000000   ( 2.2E-03)
     23       1    dn        0.151502    0.000000   ( 2.7E-03)
     23       1    up        0.151924    0.000000   ( 2.7E-03)
     23       3    dn        0.169317    0.000000   ( 5.3E-03)
     24       3    dn        0.169789    0.000000   ( 5.3E-03)
     23       3    up        0.170467    0.000000   ( 2.8E-03)
     23       4    dn        0.170915    0.000000   ( 5.4E-03)
     24       3    up        0.170929    0.000000   ( 2.8E-03)
     23       4    up        0.172176    0.000000   ( 4.2E-03)

  [output of 48 eigenvalues skipped: maximum error = 3.6E-01]

     30       2    dn        0.729394    0.000000   ( 3.5E-01)
     30       2    up        0.734250    0.000000   ( 4.8E-01)
     30       1    up        0.763752    0.000000   ( 1.1E-01)
     30       1    dn        0.765651    0.000000   ( 3.2E-01)
     29       3    dn        0.807420    0.000000   ( 1.5E-01)
     29       3    up        0.809812    0.000000   ( 3.4E-01)
     30       3    dn        0.810515    0.000000   ( 8.0E-02)
     30       3    up        0.811711    0.000000   ( 4.2E-01)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%%---------------------------------------------------%%---------------
%%------------------------------------------------%--%%---------------
%%--------------------------------------%---------%--%%---------------
%%--------------------------------------%--------%%%-%%-%---%---------
%%--------------------------------------%--------%%%%%%-%---%-%-%-----
%%--------------------------------------%-------%%%%%%%%%-%-%%%%%%-%-%
                                                      ^

Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.253839
   2       Ni2      -1.253453
   3         O       0.001682
   4         O       0.001682

Elapsed time for SCF step     3:          0.22
**********************************************************************


*********************** SCF CYCLE ITER #    4 ************************
 etot  = -2.70094773E+02 abs_ev   =  8.45E-01 rel_ev   =  2.79E-02
 ediff =        3.30E+00 abs_dens =  1.32E+00 rel_dens =  3.00E-02
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    dn       -2.435923    1.000000   ( 1.1E-03)
      1       4    dn       -2.435923    1.000000   ( 1.2E-03)
      1       1    dn       -2.435638    1.000000   ( 1.1E-03)
      1       3    dn       -2.435638    1.000000   ( 1.1E-03)
      2       2    dn       -2.432409    1.000000   ( 1.1E-03)
      2       4    dn       -2.432408    1.000000   ( 1.2E-03)
      2       1    dn       -2.432085    1.000000   ( 1.1E-03)
      2       3    dn       -2.432083    1.000000   ( 1.1E-03)

  [output of 159 eigenvalues skipped: maximum error = 2.2E-03]

     22       1    dn        0.133742    1.000000   ( 1.3E-03)
     21       4    up        0.139865    1.000000   ( 2.6E-03)
     21       2    up        0.141187    1.000000   ( 1.5E-03)
     22       2    up        0.143771    1.000000   ( 1.5E-03)
     22       4    up        0.144000    1.000000   ( 2.5E-03)
     21       4    dn        0.145417    1.000000   ( 2.4E-03)
     21       2    dn        0.146486    1.000000   ( 1.6E-03)
     22       2    dn        0.149484    1.000000   ( 1.6E-03)
     22       4    dn        0.149850    1.000000   ( 2.5E-03)
     23       1    up        0.150485    0.000000   ( 1.2E-03)
     23       1    dn        0.150792    0.000000   ( 1.2E-03)
     23       3    up        0.222432    0.000000   ( 2.2E-03)
     24       3    up        0.222737    0.000000   ( 2.1E-03)
     23       3    dn        0.226358    0.000000   ( 2.4E-03)
     24       3    dn        0.226651    0.000000   ( 2.4E-03)
     23       4    up        0.228898    0.000000   ( 4.8E-03)
     24       4    up        0.232938    0.000000   ( 5.0E-03)

  [output of 48 eigenvalues skipped: maximum error = 2.4E-01]

     30       2    dn        0.727561    0.000000   ( 2.5E-01)
     30       2    up        0.729318    0.000000   ( 3.1E-01)
     30       1    dn        0.760890    0.000000   ( 1.9E-01)
     30       1    up        0.762054    0.000000   ( 7.1E-02)
     29       3    up        0.809512    0.000000   ( 2.2E-01)
     29       3    dn        0.810004    0.000000   ( 9.6E-02)
     30       3    up        0.810485    0.000000   ( 2.9E-01)
     30       3    dn        0.813616    0.000000   ( 6.5E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%-----------------------------------------------%---%---------------
%-%-----------------------------------------------%---%--%------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%%%%%-%-%--%-%-----
%-%------------------------------------%%------%%%%%%%%%-%%%%%%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.602414
   2       Ni2      -1.598081
   3         O      -0.003144
   4         O      -0.003144

Elapsed time for SCF step     4:          0.22
**********************************************************************


*********************** SCF CYCLE ITER #    5 ************************
 etot  = -2.69729568E+02 abs_ev   =  2.56E-01 rel_ev   =  8.52E-03
 ediff =        3.65E-01 abs_dens =  3.66E-01 rel_dens =  8.33E-03
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    up       -2.434566    1.000000   ( 8.8E-04)
      1       4    up       -2.434566    1.000000   ( 9.5E-04)
      1       1    up       -2.434252    1.000000   ( 8.5E-04)
      1       3    up       -2.434252    1.000000   ( 8.3E-04)
      2       2    up       -2.431389    1.000000   ( 7.9E-04)
      2       4    up       -2.431389    1.000000   ( 8.6E-04)
      2       1    up       -2.430810    1.000000   ( 7.7E-04)
      2       3    up       -2.430810    1.000000   ( 7.5E-04)

  [output of 159 eigenvalues skipped: maximum error = 2.2E-03]

     22       1    up        0.134663    1.000000   ( 9.8E-04)
     21       4    dn        0.139235    1.000000   ( 1.7E-03)
     21       2    dn        0.140930    1.000000   ( 1.1E-03)
     21       4    up        0.143620    1.000000   ( 1.7E-03)
     22       4    dn        0.144193    1.000000   ( 1.7E-03)
     22       2    dn        0.144218    1.000000   ( 1.1E-03)
     21       2    up        0.145022    1.000000   ( 1.1E-03)
     22       2    up        0.148318    1.000000   ( 1.1E-03)
     22       4    up        0.148612    1.000000   ( 1.7E-03)
     23       1    dn        0.155770    0.000000   ( 1.2E-03)
     23       1    up        0.155910    0.000000   ( 1.2E-03)
     23       3    dn        0.230698    0.000000   ( 1.0E-03)
     24       3    dn        0.231006    0.000000   ( 1.0E-03)
     23       3    up        0.233043    0.000000   ( 9.9E-04)
     24       3    up        0.233353    0.000000   ( 9.8E-04)
     23       4    dn        0.236975    0.000000   ( 2.2E-03)
     23       4    up        0.239357    0.000000   ( 2.1E-03)

  [output of 48 eigenvalues skipped: maximum error = 1.7E-01]

     30       2    dn        0.725825    0.000000   ( 1.8E-01)
     30       2    up        0.727494    0.000000   ( 2.1E-01)
     30       1    up        0.758876    0.000000   ( 5.3E-02)
     30       1    dn        0.758977    0.000000   ( 1.2E-01)
     29       3    up        0.808260    0.000000   ( 1.7E-01)
     29       3    dn        0.808450    0.000000   ( 6.4E-02)
     30       3    up        0.809805    0.000000   ( 1.9E-01)
     30       3    dn        0.810836    0.000000   ( 6.0E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%%--------------
%-%-----------------------------------------------%---%%-%------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%--%%-%----%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%------------------------------------%%-------%%%%%%%%-%%%%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.569858
   2       Ni2      -1.570461
   3         O       0.000152
   4         O       0.000152

Elapsed time for SCF step     5:          0.22
**********************************************************************


*********************** SCF CYCLE ITER #    6 ************************
 etot  = -2.70110030E+02 abs_ev   =  1.17E-01 rel_ev   =  3.88E-03
 ediff =        3.80E-01 abs_dens =  1.42E-01 rel_dens =  3.23E-03
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    dn       -2.434166    1.000000   ( 3.1E-04)
      1       4    dn       -2.434165    1.000000   ( 3.4E-04)
      1       2    up       -2.433881    1.000000   ( 3.8E-04)
      1       4    up       -2.433881    1.000000   ( 4.1E-04)
      1       1    dn       -2.433851    1.000000   ( 3.0E-04)
      1       3    dn       -2.433851    1.000000   ( 3.0E-04)
      1       1    up       -2.433568    1.000000   ( 3.7E-04)
      1       3    up       -2.433568    1.000000   ( 3.6E-04)

  [output of 159 eigenvalues skipped: maximum error = 6.7E-04]

     20       2    up        0.131954    1.000000   ( 4.0E-04)
     21       4    dn        0.137832    1.000000   ( 6.3E-04)
     21       4    up        0.137848    1.000000   ( 6.6E-04)
     21       2    dn        0.139340    1.000000   ( 4.1E-04)
     21       2    up        0.139374    1.000000   ( 4.3E-04)
     22       2    dn        0.143079    1.000000   ( 4.0E-04)
     22       2    up        0.143139    1.000000   ( 4.1E-04)
     22       4    dn        0.143210    1.000000   ( 6.1E-04)
     22       4    up        0.143254    1.000000   ( 6.4E-04)
     23       1    dn        0.155862    0.000000   ( 3.0E-04)
     23       1    up        0.155862    0.000000   ( 3.0E-04)
     23       3    dn        0.225085    0.000000   ( 4.5E-04)
     23       3    up        0.225311    0.000000   ( 4.3E-04)
     24       3    dn        0.225426    0.000000   ( 4.5E-04)
     24       3    up        0.225650    0.000000   ( 4.3E-04)
     23       4    dn        0.230859    0.000000   ( 8.6E-04)
     23       4    up        0.231096    0.000000   ( 8.4E-04)

  [output of 48 eigenvalues skipped: maximum error = 1.3E-01]

     29       1    dn        0.725194    0.000000   ( 1.9E-02)
     30       2    up        0.726398    0.000000   ( 1.5E-01)
     30       1    dn        0.758760    0.000000   ( 8.2E-02)
     30       1    up        0.758806    0.000000   ( 4.4E-02)
     29       3    up        0.807171    0.000000   ( 1.2E-01)
     29       3    dn        0.807657    0.000000   ( 4.6E-02)
     30       3    up        0.808441    0.000000   ( 1.3E-01)
     30       3    dn        0.809950    0.000000   ( 5.4E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%%--------------
%-%-----------------------------------------------%---%%-%------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%--%%-%----%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%------------------------------------%%-------%%%%%%%%-%%%%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =  -0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.539076
   2       Ni2      -1.540179
   3         O       0.000452
   4         O       0.000452

Elapsed time for SCF step     6:          0.23
**********************************************************************


*********************** SCF CYCLE ITER #    7 ************************
 etot  = -2.70651164E+02 abs_ev   =  2.17E-01 rel_ev   =  7.15E-03
 ediff =        5.41E-01 abs_dens =  1.17E-01 rel_dens =  2.67E-03
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    up       -2.440512    1.000000   ( 1.2E-04)
      1       4    up       -2.440512    1.000000   ( 1.3E-04)
      1       2    dn       -2.440476    1.000000   ( 1.4E-04)
      1       4    dn       -2.440475    1.000000   ( 1.5E-04)
      1       1    up       -2.440213    1.000000   ( 1.1E-04)
      1       3    up       -2.440213    1.000000   ( 1.1E-04)
      1       1    dn       -2.440175    1.000000   ( 1.3E-04)
      1       3    dn       -2.440175    1.000000   ( 1.3E-04)

  [output of 159 eigenvalues skipped: maximum error = 2.6E-04]

     22       3    dn        0.127288    1.000000   ( 1.2E-04)
     21       4    up        0.131401    1.000000   ( 2.9E-04)
     21       4    dn        0.131582    1.000000   ( 2.9E-04)
     21       2    up        0.132928    1.000000   ( 1.9E-04)
     21       2    dn        0.133118    1.000000   ( 2.0E-04)
     22       2    up        0.136833    1.000000   ( 1.9E-04)
     22       4    up        0.136919    1.000000   ( 3.1E-04)
     22       2    dn        0.137028    1.000000   ( 1.9E-04)
     22       4    dn        0.137101    1.000000   ( 3.1E-04)
     23       1    up        0.154432    0.000000   ( 1.2E-04)
     23       1    dn        0.154485    0.000000   ( 1.0E-04)
     23       3    up        0.217536    0.000000   ( 2.4E-04)
     24       3    up        0.217890    0.000000   ( 2.3E-04)
     23       3    dn        0.217954    0.000000   ( 2.2E-04)
     24       3    dn        0.218305    0.000000   ( 2.2E-04)
     23       4    up        0.222975    0.000000   ( 4.5E-04)
     23       4    dn        0.223420    0.000000   ( 4.4E-04)

  [output of 48 eigenvalues skipped: maximum error = 1.0E-01]

     29       1    dn        0.724835    0.000000   ( 1.2E-02)
     30       2    up        0.725679    0.000000   ( 1.1E-01)
     30       1    dn        0.759074    0.000000   ( 6.1E-02)
     30       1    up        0.759516    0.000000   ( 3.9E-02)
     29       3    up        0.806253    0.000000   ( 9.0E-02)
     29       3    dn        0.806697    0.000000   ( 3.6E-02)
     30       3    up        0.807338    0.000000   ( 9.8E-02)
     30       3    dn        0.808806    0.000000   ( 4.9E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%-----------------------------------------------%---%%--------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%-%%%-%----%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%------------------------------------%%-------%%%%%%%%%%%%%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.522141
   2       Ni2      -1.520646
   3         O      -0.000753
   4         O      -0.000753

Elapsed time for SCF step     7:          0.22
**********************************************************************


*********************** SCF CYCLE ITER #    8 ************************
 etot  = -2.70818610E+02 abs_ev   =  6.54E-02 rel_ev   =  2.15E-03
 ediff =        1.67E-01 abs_dens =  3.77E-02 rel_dens =  8.57E-04
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    up       -2.443151    1.000000   ( 6.3E-05)
      1       4    up       -2.443150    1.000000   ( 6.8E-05)
      1       2    dn       -2.442975    1.000000   ( 4.9E-05)
      1       4    dn       -2.442974    1.000000   ( 5.3E-05)
      1       1    up       -2.442853    1.000000   ( 5.9E-05)
      1       3    up       -2.442853    1.000000   ( 6.1E-05)
      1       1    dn       -2.442678    1.000000   ( 4.6E-05)
      1       3    dn       -2.442678    1.000000   ( 4.7E-05)

  [output of 159 eigenvalues skipped: maximum error = 1.2E-04]

     22       3    dn        0.126151    1.000000   ( 4.3E-05)
     21       4    dn        0.129337    1.000000   ( 1.1E-04)
     21       4    up        0.129601    1.000000   ( 1.0E-04)
     21       2    dn        0.130907    1.000000   ( 6.9E-05)
     21       2    up        0.131162    1.000000   ( 6.8E-05)
     22       2    dn        0.134794    1.000000   ( 6.7E-05)
     22       4    dn        0.134837    1.000000   ( 1.1E-04)
     22       2    up        0.135040    1.000000   ( 6.9E-05)
     22       4    up        0.135096    1.000000   ( 1.1E-04)
     23       1    dn        0.154208    0.000000   ( 5.9E-05)
     23       1    up        0.154256    0.000000   ( 5.3E-05)
     23       3    dn        0.215776    0.000000   ( 6.3E-05)
     23       3    up        0.216127    0.000000   ( 6.2E-05)
     24       3    dn        0.216136    0.000000   ( 6.4E-05)
     24       3    up        0.216486    0.000000   ( 6.1E-05)
     23       4    dn        0.221078    0.000000   ( 1.3E-04)
     23       4    up        0.221453    0.000000   ( 1.3E-04)

  [output of 48 eigenvalues skipped: maximum error = 8.2E-02]

     29       1    up        0.724583    0.000000   ( 9.6E-03)
     30       2    up        0.725372    0.000000   ( 8.9E-02)
     30       1    dn        0.759322    0.000000   ( 4.9E-02)
     30       1    up        0.759457    0.000000   ( 3.6E-02)
     29       3    up        0.805811    0.000000   ( 7.1E-02)
     29       3    dn        0.806176    0.000000   ( 3.1E-02)
     30       3    up        0.806933    0.000000   ( 7.5E-02)
     30       3    dn        0.808038    0.000000   ( 4.5E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%------------------------------------------------%--%%--------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%-%%%-%----%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%-------------------------------------%-------%%%%%%%%%%%%%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =  -0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.516094
   2       Ni2      -1.517016
   3         O       0.000409
   4         O       0.000409

Elapsed time for SCF step     8:          0.22
**********************************************************************


*********************** SCF CYCLE ITER #    9 ************************
 etot  = -2.70831096E+02 abs_ev   =  4.55E-03 rel_ev   =  1.50E-04
 ediff =        1.25E-02 abs_dens =  5.45E-03 rel_dens =  1.24E-04
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    dn       -2.443256    1.000000   ( 7.9E-06)
      1       4    dn       -2.443256    1.000000   ( 8.7E-06)
      1       2    up       -2.443190    1.000000   ( 6.8E-06)
      1       4    up       -2.443189    1.000000   ( 7.5E-06)
      1       1    dn       -2.442959    1.000000   ( 7.5E-06)
      1       3    dn       -2.442959    1.000000   ( 7.6E-06)
      1       1    up       -2.442893    1.000000   ( 6.5E-06)
      1       3    up       -2.442892    1.000000   ( 6.4E-06)

  [output of 159 eigenvalues skipped: maximum error = 2.8E-05]

     22       3    up        0.126094    1.000000   ( 6.8E-06)
     21       4    up        0.129173    1.000000   ( 2.3E-05)
     21       4    dn        0.129267    1.000000   ( 2.2E-05)
     21       2    up        0.130752    1.000000   ( 1.4E-05)
     21       2    dn        0.130842    1.000000   ( 1.4E-05)
     22       2    up        0.134646    1.000000   ( 1.3E-05)
     22       4    up        0.134682    1.000000   ( 2.2E-05)
     22       2    dn        0.134725    1.000000   ( 1.3E-05)
     22       4    dn        0.134768    1.000000   ( 2.2E-05)
     23       1    up        0.154223    0.000000   ( 1.1E-05)
     23       1    dn        0.154238    0.000000   ( 1.0E-05)
     23       3    up        0.215757    0.000000   ( 1.2E-05)
     23       3    dn        0.215855    0.000000   ( 1.3E-05)
     24       3    up        0.216118    0.000000   ( 1.1E-05)
     24       3    dn        0.216215    0.000000   ( 1.3E-05)
     23       4    up        0.221048    0.000000   ( 2.7E-05)
     23       4    dn        0.221151    0.000000   ( 2.9E-05)

  [output of 48 eigenvalues skipped: maximum error = 6.6E-02]

     29       1    dn        0.724550    0.000000   ( 5.9E-03)
     30       2    up        0.725193    0.000000   ( 7.1E-02)
     30       1    dn        0.759305    0.000000   ( 4.4E-02)
     30       1    up        0.759455    0.000000   ( 3.3E-02)
     29       3    up        0.805695    0.000000   ( 5.7E-02)
     29       3    dn        0.806057    0.000000   ( 2.8E-02)
     30       3    up        0.806807    0.000000   ( 6.0E-02)
     30       3    dn        0.807766    0.000000   ( 4.3E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%------------------------------------------------%--%%--------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%-%%%-%----%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%-------------------------------------%-------%%%%%%%%%%%%%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.515909
   2       Ni2      -1.515692
   3         O      -0.000094
   4         O      -0.000094

Elapsed time for SCF step     9:          0.23
**********************************************************************


*********************** SCF CYCLE ITER #   10 ************************
 etot  = -2.70832196E+02 abs_ev   =  2.36E-05 rel_ev   =  7.77E-07
 ediff =        1.10E-03 abs_dens =  2.58E-03 rel_dens =  5.87E-05
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    up       -2.443155    1.000000   ( 1.4E-05)
      1       4    up       -2.443155    1.000000   ( 1.5E-05)
      1       2    dn       -2.443146    1.000000   ( 1.3E-05)
      1       4    dn       -2.443145    1.000000   ( 1.4E-05)
      1       1    up       -2.442858    1.000000   ( 1.3E-05)
      1       3    up       -2.442857    1.000000   ( 1.3E-05)
      1       1    dn       -2.442848    1.000000   ( 1.3E-05)
      1       3    dn       -2.442848    1.000000   ( 1.3E-05)

  [output of 159 eigenvalues skipped: maximum error = 1.7E-05]

     22       3    dn        0.126108    1.000000   ( 7.9E-06)
     21       4    dn        0.129214    1.000000   ( 1.0E-05)
     21       4    up        0.129228    1.000000   ( 9.1E-06)
     21       2    dn        0.130793    1.000000   ( 6.6E-06)
     21       2    up        0.130806    1.000000   ( 6.2E-06)
     22       2    dn        0.134683    1.000000   ( 6.5E-06)
     22       2    up        0.134693    1.000000   ( 6.3E-06)
     22       4    dn        0.134721    1.000000   ( 9.5E-06)
     22       4    up        0.134732    1.000000   ( 8.8E-06)
     23       1    dn        0.154233    0.000000   ( 6.0E-06)
     23       1    up        0.154236    0.000000   ( 6.1E-06)
     23       3    dn        0.215746    0.000000   ( 6.8E-06)
     23       3    up        0.215758    0.000000   ( 5.5E-06)
     24       3    dn        0.216108    0.000000   ( 7.1E-06)
     24       3    up        0.216120    0.000000   ( 5.8E-06)
     23       4    dn        0.221029    0.000000   ( 1.5E-05)
     23       4    up        0.221042    0.000000   ( 1.2E-05)

  [output of 48 eigenvalues skipped: maximum error = 5.4E-02]

     29       1    dn        0.724531    0.000000   ( 4.1E-03)
     30       2    up        0.725084    0.000000   ( 6.0E-02)
     30       1    dn        0.759304    0.000000   ( 4.0E-02)
     30       1    up        0.759452    0.000000   ( 3.1E-02)
     29       3    up        0.805643    0.000000   ( 4.8E-02)
     29       3    dn        0.805970    0.000000   ( 2.5E-02)
     30       3    up        0.806736    0.000000   ( 5.0E-02)
     30       3    dn        0.807543    0.000000   ( 4.1E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%------------------------------------------------%--%%--------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%-%%%-%----%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%-------------------------------------%-------%%%%%%%%%%%%%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =  -0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.515417
   2       Ni2      -1.515430
   3         O       0.000005
   4         O       0.000005

Elapsed time for SCF step    10:          0.23
**********************************************************************


*********************** SCF CYCLE ITER #   11 ************************
 etot  = -2.70828627E+02 abs_ev   =  1.31E-03 rel_ev   =  4.31E-05
 ediff =        3.57E-03 abs_dens =  9.00E-04 rel_dens =  2.05E-05
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    up       -2.443080    1.000000   ( 3.8E-06)
      1       4    up       -2.443080    1.000000   ( 4.1E-06)
      1       2    dn       -2.443054    1.000000   ( 4.0E-06)
      1       4    dn       -2.443053    1.000000   ( 4.4E-06)
      1       1    up       -2.442782    1.000000   ( 3.7E-06)
      1       3    up       -2.442782    1.000000   ( 3.7E-06)
      1       1    dn       -2.442756    1.000000   ( 3.9E-06)
      1       3    dn       -2.442756    1.000000   ( 3.9E-06)

  [output of 159 eigenvalues skipped: maximum error = 1.3E-05]

     22       3    dn        0.126125    1.000000   ( 3.3E-06)
     21       4    dn        0.129173    1.000000   ( 1.3E-05)
     21       4    up        0.129194    1.000000   ( 1.3E-05)
     21       2    dn        0.130756    1.000000   ( 8.4E-06)
     21       2    up        0.130775    1.000000   ( 8.3E-06)
     22       2    dn        0.134645    1.000000   ( 8.3E-06)
     22       2    up        0.134666    1.000000   ( 8.2E-06)
     22       4    dn        0.134678    1.000000   ( 1.3E-05)
     22       4    up        0.134700    1.000000   ( 1.2E-05)
     23       1    dn        0.154232    0.000000   ( 5.0E-06)
     23       1    up        0.154234    0.000000   ( 4.8E-06)
     23       3    dn        0.215765    0.000000   ( 1.0E-05)
     23       3    up        0.215791    0.000000   ( 9.9E-06)
     24       3    dn        0.216127    0.000000   ( 9.9E-06)
     24       3    up        0.216153    0.000000   ( 9.8E-06)
     23       4    dn        0.221052    0.000000   ( 2.0E-05)
     23       4    up        0.221079    0.000000   ( 2.0E-05)

  [output of 48 eigenvalues skipped: maximum error = 4.5E-02]

     29       1    dn        0.724528    0.000000   ( 2.9E-03)
     30       2    up        0.725000    0.000000   ( 5.1E-02)
     30       1    dn        0.759334    0.000000   ( 3.9E-02)
     30       1    up        0.759441    0.000000   ( 3.0E-02)
     29       3    up        0.805594    0.000000   ( 4.1E-02)
     29       3    dn        0.805908    0.000000   ( 2.3E-02)
     30       3    up        0.806690    0.000000   ( 4.3E-02)
     30       3    dn        0.807357    0.000000   ( 3.9E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%------------------------------------------------%--%%--------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%-%%%-%----%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%-------------------------------------%-------%%%%%%%%%%%%%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.515393
   2       Ni2      -1.515462
   3         O       0.000032
   4         O       0.000032

Elapsed time for SCF step    11:          0.22
**********************************************************************


*********************** SCF CYCLE ITER #   12 ************************
 etot  = -2.70828147E+02 abs_ev   =  6.24E-05 rel_ev   =  2.05E-06
 ediff =        4.81E-04 abs_dens =  6.31E-04 rel_dens =  1.43E-05
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    dn       -2.443026    1.000000   ( 7.4E-06)
      1       4    dn       -2.443025    1.000000   ( 8.0E-06)
      1       2    up       -2.443020    1.000000   ( 7.7E-06)
      1       4    up       -2.443019    1.000000   ( 8.4E-06)
      1       1    dn       -2.442728    1.000000   ( 7.2E-06)
      1       3    dn       -2.442727    1.000000   ( 7.1E-06)
      1       1    up       -2.442722    1.000000   ( 7.4E-06)
      1       3    up       -2.442721    1.000000   ( 7.4E-06)

  [output of 159 eigenvalues skipped: maximum error = 9.2E-06]

     22       3    up        0.126118    1.000000   ( 4.5E-06)
     21       4    dn        0.129185    1.000000   ( 5.5E-06)
     21       4    up        0.129186    1.000000   ( 5.4E-06)
     21       2    dn        0.130766    1.000000   ( 3.7E-06)
     21       2    up        0.130767    1.000000   ( 3.7E-06)
     22       2    dn        0.134658    1.000000   ( 3.8E-06)
     22       2    up        0.134659    1.000000   ( 3.7E-06)
     22       4    dn        0.134693    1.000000   ( 5.4E-06)
     22       4    up        0.134693    1.000000   ( 5.3E-06)
     23       1    dn        0.154231    0.000000   ( 3.4E-06)
     23       1    up        0.154232    0.000000   ( 3.5E-06)
     23       3    dn        0.215775    0.000000   ( 3.4E-06)
     23       3    up        0.215779    0.000000   ( 3.3E-06)
     24       3    dn        0.216137    0.000000   ( 3.5E-06)
     24       3    up        0.216141    0.000000   ( 3.4E-06)
     23       4    dn        0.221062    0.000000   ( 7.1E-06)
     23       4    up        0.221067    0.000000   ( 6.9E-06)

  [output of 48 eigenvalues skipped: maximum error = 3.8E-02]

     29       1    up        0.724524    0.000000   ( 2.4E-03)
     30       2    up        0.724930    0.000000   ( 4.5E-02)
     30       1    dn        0.759346    0.000000   ( 3.7E-02)
     30       1    up        0.759448    0.000000   ( 2.9E-02)
     29       3    up        0.805561    0.000000   ( 3.6E-02)
     29       3    dn        0.805857    0.000000   ( 2.2E-02)
     30       3    up        0.806647    0.000000   ( 3.8E-02)
     30       3    dn        0.807203    0.000000   ( 3.7E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%------------------------------------------------%--%%--------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%-%%%-%----%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%-------------------------------------%-------%%%%%%%%%%%%%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.515451
   2       Ni2      -1.515466
   3         O       0.000006
   4         O       0.000006

Elapsed time for SCF step    12:          0.22
**********************************************************************


*********************** SCF CYCLE ITER #   13 ************************
 etot  = -2.70829057E+02 abs_ev   =  3.39E-04 rel_ev   =  1.11E-05
 ediff =        9.10E-04 abs_dens =  2.29E-04 rel_dens =  5.19E-06
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    up       -2.443035    1.000000   ( 6.6E-07)
      1       4    up       -2.443034    1.000000   ( 7.3E-07)
      1       2    dn       -2.443034    1.000000   ( 6.5E-07)
      1       4    dn       -2.443033    1.000000   ( 7.2E-07)
      1       1    up       -2.442737    1.000000   ( 6.1E-07)
      1       3    up       -2.442736    1.000000   ( 6.0E-07)
      1       1    dn       -2.442736    1.000000   ( 6.0E-07)
      1       3    dn       -2.442735    1.000000   ( 5.9E-07)

  [output of 159 eigenvalues skipped: maximum error = 1.4E-06]

     22       3    dn        0.126110    1.000000   ( 5.1E-07)
     21       4    dn        0.129167    1.000000   ( 1.7E-06)
     21       4    up        0.129167    1.000000   ( 1.6E-06)
     21       2    dn        0.130749    1.000000   ( 1.1E-06)
     21       2    up        0.130749    1.000000   ( 1.0E-06)
     22       2    dn        0.134642    1.000000   ( 1.0E-06)
     22       2    up        0.134642    1.000000   ( 9.7E-07)
     22       4    dn        0.134675    1.000000   ( 1.7E-06)
     22       4    up        0.134675    1.000000   ( 1.6E-06)
     23       1    up        0.154232    0.000000   ( 8.0E-07)
     23       1    dn        0.154232    0.000000   ( 7.6E-07)
     23       3    up        0.215769    0.000000   ( 9.4E-07)
     23       3    dn        0.215770    0.000000   ( 1.1E-06)
     24       3    up        0.216132    0.000000   ( 9.1E-07)
     24       3    dn        0.216132    0.000000   ( 1.1E-06)
     23       4    up        0.221057    0.000000   ( 2.1E-06)
     23       4    dn        0.221057    0.000000   ( 2.4E-06)

  [output of 48 eigenvalues skipped: maximum error = 3.3E-02]

     29       1    dn        0.724523    0.000000   ( 1.5E-03)
     30       2    up        0.724874    0.000000   ( 4.0E-02)
     30       1    dn        0.759346    0.000000   ( 3.6E-02)
     30       1    up        0.759436    0.000000   ( 2.8E-02)
     29       3    up        0.805532    0.000000   ( 3.3E-02)
     29       3    dn        0.805816    0.000000   ( 2.1E-02)
     30       3    up        0.806610    0.000000   ( 3.5E-02)
     30       3    dn        0.807070    0.000000   ( 3.6E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%-----------------------------------------------%%--%%--------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%-%%%-%--%-%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%-------------------------------------%-------%%%%%%%%%%%-%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =  -0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.515436
   2       Ni2      -1.515435
   3         O      -0.000000
   4         O      -0.000000

Elapsed time for SCF step    13:          0.22
**********************************************************************


*********************** SCF CYCLE ITER #   14 ************************
 etot  = -2.70829367E+02 abs_ev   =  9.64E-05 rel_ev   =  3.17E-06
 ediff =        3.10E-04 abs_dens =  7.33E-05 rel_dens =  1.67E-06
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    up       -2.443040    1.000000   ( 3.0E-07)
      1       2    dn       -2.443039    1.000000   ( 2.9E-07)
      1       4    up       -2.443039    1.000000   ( 3.3E-07)
      1       4    dn       -2.443039    1.000000   ( 3.1E-07)
      1       1    up       -2.442742    1.000000   ( 2.9E-07)
      1       3    up       -2.442741    1.000000   ( 2.9E-07)
      1       1    dn       -2.442741    1.000000   ( 2.8E-07)
      1       3    dn       -2.442741    1.000000   ( 2.8E-07)

  [output of 159 eigenvalues skipped: maximum error = 6.7E-07]

     22       3    dn        0.126110    1.000000   ( 2.5E-07)
     21       4    dn        0.129164    1.000000   ( 4.5E-07)
     21       4    up        0.129165    1.000000   ( 4.6E-07)
     21       2    dn        0.130745    1.000000   ( 2.8E-07)
     21       2    up        0.130746    1.000000   ( 2.9E-07)
     22       2    dn        0.134638    1.000000   ( 2.8E-07)
     22       2    up        0.134639    1.000000   ( 2.9E-07)
     22       4    dn        0.134672    1.000000   ( 4.5E-07)
     22       4    up        0.134672    1.000000   ( 4.6E-07)
     23       1    dn        0.154233    0.000000   ( 1.6E-07)
     23       1    up        0.154233    0.000000   ( 1.5E-07)
     23       3    dn        0.215767    0.000000   ( 2.7E-07)
     23       3    up        0.215768    0.000000   ( 3.0E-07)
     24       3    dn        0.216129    0.000000   ( 2.7E-07)
     24       3    up        0.216130    0.000000   ( 3.0E-07)
     23       4    dn        0.221055    0.000000   ( 4.9E-07)
     23       4    up        0.221056    0.000000   ( 5.0E-07)

  [output of 48 eigenvalues skipped: maximum error = 2.9E-02]

     29       1    up        0.724523    0.000000   ( 1.3E-03)
     30       2    up        0.724828    0.000000   ( 3.7E-02)
     30       1    dn        0.759343    0.000000   ( 3.5E-02)
     30       1    up        0.759423    0.000000   ( 2.7E-02)
     29       3    up        0.805478    0.000000   ( 1.8E-02)
     29       3    dn        0.805772    0.000000   ( 1.4E-02)
     30       3    up        0.806541    0.000000   ( 2.0E-02)
     30       3    dn        0.806920    0.000000   ( 3.1E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%-----------------------------------------------%%--%%--------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%-%%%-%--%-%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%-------------------------------------%-------%%%%%%%%%%%-%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =  -0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.515427
   2       Ni2      -1.515430
   3         O       0.000001
   4         O       0.000001

Elapsed time for SCF step    14:          0.21
**********************************************************************


*********************** SCF CYCLE ITER #   15 ************************
 etot  = -2.70829370E+02 abs_ev   =  1.05E-05 rel_ev   =  3.46E-07
 ediff =        3.47E-06 abs_dens =  4.65E-05 rel_dens =  1.06E-06
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    dn       -2.443041    1.000000   ( 8.1E-07)
      1       4    dn       -2.443040    1.000000   ( 8.5E-07)
      1       2    up       -2.443040    1.000000   ( 7.4E-07)
      1       4    up       -2.443039    1.000000   ( 7.8E-07)
      1       1    dn       -2.442743    1.000000   ( 7.9E-07)
      1       3    dn       -2.442743    1.000000   ( 7.9E-07)
      1       1    up       -2.442742    1.000000   ( 7.3E-07)
      1       3    up       -2.442741    1.000000   ( 7.2E-07)

  [output of 159 eigenvalues skipped: maximum error = 1.2E-06]

     22       3    up        0.126111    1.000000   ( 5.2E-07)
     21       4    up        0.129165    1.000000   ( 4.6E-07)
     21       4    dn        0.129167    1.000000   ( 4.6E-07)
     21       2    up        0.130747    1.000000   ( 7.6E-07)
     21       2    dn        0.130748    1.000000   ( 9.5E-07)
     22       2    up        0.134640    1.000000   ( 7.1E-07)
     22       2    dn        0.134641    1.000000   ( 9.0E-07)
     22       4    up        0.134673    1.000000   ( 4.4E-07)
     22       4    dn        0.134674    1.000000   ( 4.4E-07)
     23       1    up        0.154234    0.000000   ( 5.6E-07)
     23       1    dn        0.154235    0.000000   ( 7.0E-07)
     23       3    up        0.215769    0.000000   ( 8.6E-07)
     23       3    dn        0.215770    0.000000   ( 9.0E-07)
     24       3    up        0.216131    0.000000   ( 8.6E-07)
     24       3    dn        0.216132    0.000000   ( 9.0E-07)
     23       4    up        0.221056    0.000000   ( 4.8E-07)
     23       4    dn        0.221058    0.000000   ( 5.0E-07)

  [output of 48 eigenvalues skipped: maximum error = 2.6E-02]

     29       1    dn        0.724524    0.000000   ( 7.6E-04)
     30       2    up        0.724786    0.000000   ( 3.5E-02)
     30       1    dn        0.759340    0.000000   ( 3.5E-02)
     30       1    up        0.759412    0.000000   ( 2.6E-02)
     29       3    dn        0.805211    0.000000   ( 8.3E-03)
     29       3    up        0.805262    0.000000   ( 1.2E-02)
     30       3    dn        0.805605    0.000000   ( 7.5E-03)
     30       3    up        0.806153    0.000000   ( 1.1E-02)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%%--------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%--%%-%--%-%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%-------------------------------------%-------%%%%%%%%%%%-%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.515436
   2       Ni2      -1.515434
   3         O      -0.000001
   4         O      -0.000001

Elapsed time for SCF step    15:          0.19
**********************************************************************


*********************** SCF CYCLE ITER #   16 ************************
 etot  = -2.70829389E+02 abs_ev   =  1.36E-05 rel_ev   =  4.48E-07
 ediff =        1.81E-05 abs_dens =  3.20E-05 rel_dens =  7.28E-07
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    up       -2.443042    1.000000   ( 2.5E-07)
      1       4    up       -2.443042    1.000000   ( 2.7E-07)
      1       2    dn       -2.443042    1.000000   ( 2.4E-07)
      1       4    dn       -2.443041    1.000000   ( 2.6E-07)
      1       1    up       -2.442744    1.000000   ( 2.4E-07)
      1       3    up       -2.442744    1.000000   ( 2.4E-07)
      1       1    dn       -2.442744    1.000000   ( 2.3E-07)
      1       3    dn       -2.442743    1.000000   ( 2.3E-07)

  [output of 159 eigenvalues skipped: maximum error = 8.6E-07]

     22       3    dn        0.126112    1.000000   ( 1.6E-07)
     21       4    dn        0.129167    1.000000   ( 3.7E-07)
     21       4    up        0.129167    1.000000   ( 4.2E-07)
     21       2    dn        0.130749    1.000000   ( 2.0E-07)
     21       2    up        0.130749    1.000000   ( 3.0E-07)
     22       2    dn        0.134641    1.000000   ( 1.9E-07)
     22       2    up        0.134642    1.000000   ( 3.0E-07)
     22       4    dn        0.134674    1.000000   ( 3.6E-07)
     22       4    up        0.134675    1.000000   ( 4.2E-07)
     23       1    up        0.154236    0.000000   ( 1.4E-07)
     23       1    dn        0.154236    0.000000   ( 8.9E-08)
     23       3    dn        0.215771    0.000000   ( 2.1E-07)
     23       3    up        0.215771    0.000000   ( 2.5E-07)
     24       3    dn        0.216133    0.000000   ( 2.1E-07)
     24       3    up        0.216133    0.000000   ( 2.5E-07)
     23       4    dn        0.221059    0.000000   ( 4.3E-07)
     23       4    up        0.221059    0.000000   ( 4.5E-07)

  [output of 48 eigenvalues skipped: maximum error = 2.4E-02]

     29       1    up        0.724524    0.000000   ( 6.0E-04)
     30       2    up        0.724750    0.000000   ( 3.3E-02)
     30       1    dn        0.759306    0.000000   ( 1.4E-02)
     30       1    up        0.759368    0.000000   ( 2.0E-02)
     29       3    dn        0.805191    0.000000   ( 5.8E-03)
     29       3    up        0.805245    0.000000   ( 5.6E-03)
     30       3    dn        0.805587    0.000000   ( 5.0E-03)
     30       3    up        0.806135    0.000000   ( 5.6E-03)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%%--------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%--%%-%--%-%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%-------------------------------------%-------%%%%%%%%%%%-%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.515439
   2       Ni2      -1.515438
   3         O      -0.000000
   4         O      -0.000000

Elapsed time for SCF step    16:          0.21
**********************************************************************


*********************** SCF CYCLE ITER #   17 ************************
 etot  = -2.70829369E+02 abs_ev   =  1.68E-05 rel_ev   =  5.53E-07
 ediff =        1.98E-05 abs_dens =  1.08E-05 rel_dens =  2.45E-07
Matrix vector products:    200
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [H]  Occupation    Error
      1       2    dn       -2.443042    1.000000   ( 1.6E-07)
      1       2    up       -2.443042    1.000000   ( 1.9E-07)
      1       4    dn       -2.443041    1.000000   ( 1.7E-07)
      1       4    up       -2.443041    1.000000   ( 2.0E-07)
      1       1    dn       -2.442744    1.000000   ( 2.4E-07)
      1       1    up       -2.442744    1.000000   ( 1.8E-07)
      1       3    dn       -2.442744    1.000000   ( 2.5E-07)
      1       3    up       -2.442744    1.000000   ( 1.8E-07)

  [output of 159 eigenvalues skipped: maximum error = 2.4E-07]

     22       3    up        0.126112    1.000000   ( 1.6E-07)
     21       4    dn        0.129167    1.000000   ( 8.4E-08)
     21       4    up        0.129168    1.000000   ( 1.0E-07)
     21       2    dn        0.130749    1.000000   ( 1.5E-07)
     21       2    up        0.130749    1.000000   ( 1.4E-07)
     22       2    dn        0.134642    1.000000   ( 1.4E-07)
     22       2    up        0.134642    1.000000   ( 1.3E-07)
     22       4    dn        0.134675    1.000000   ( 7.9E-08)
     22       4    up        0.134675    1.000000   ( 9.9E-08)
     23       1    dn        0.154236    0.000000   ( 1.7E-07)
     23       1    up        0.154236    0.000000   ( 1.1E-07)
     23       3    dn        0.215771    0.000000   ( 2.0E-07)
     23       3    up        0.215772    0.000000   ( 2.2E-07)
     24       3    dn        0.216134    0.000000   ( 2.0E-07)
     24       3    up        0.216134    0.000000   ( 2.2E-07)
     23       4    dn        0.221059    0.000000   ( 1.1E-07)
     23       4    up        0.221059    0.000000   ( 1.5E-07)

  [output of 48 eigenvalues skipped: maximum error = 2.4E-02]

     29       1    dn        0.724524    0.000000   ( 2.1E-04)
     29       1    up        0.724524    0.000000   ( 2.7E-04)
     30       1    dn        0.759294    0.000000   ( 7.9E-03)
     30       1    up        0.759324    0.000000   ( 1.2E-02)
     29       3    dn        0.805163    0.000000   ( 3.5E-03)
     29       3    up        0.805238    0.000000   ( 4.0E-03)
     30       3    dn        0.805574    0.000000   ( 3.4E-03)
     30       3    up        0.806126    0.000000   ( 3.8E-03)

Density of states:

------------------------------------------------------%---------------
------------------------------------------------------%---------------
------------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%---------------
%-%---------------------------------------------------%%--------------
%-%-------------------------------------%---------%%--%%-%------------
%-%-------------------------------------%--------%%%--%%-%--%-%-------
%-%-------------------------------------%--------%%%%%%%-%--%-%-%-----
%-%-------------------------------------%-------%%%%%%%%%%%-%-%%%%-%-%
                                                       ^

Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [b] =   1.970):
 Ion                    mz
   1       Ni1       1.515438
   2       Ni2      -1.515438
   3         O       0.000000
   4         O       0.000000

Elapsed time for SCF step    17:          0.19
**********************************************************************


             Info: Writing states. 2025/04/03 at 23:11:07


        Info: Finished writing states. 2025/04/03 at 23:11:07

Info: SCF converged in   17 iterations

Info: Number of matrix-vector products:       3400
Info: Finished writing information to 'restart/gs'.

             Calculation ended on 2025/04/03 at 23:11:07

                          Walltime:  06. 39s

Octopus emitted 41 warnings.
