    <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
                                ___
                             .-'   `'.
                            /         \
                            |         ;
                            |         |           ___.--,
                   _.._     |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                : mimus
Revision               : 15432
Build time             : Fri Jun 24 18:04:44 CEST 2016
Configuration options  : max-dim=3 mpi sse2
Optional libraries     : metis mpi2 pfft scalapack
Architecture           : x86_64
C compiler             : mpicc -std=gnu99 (gcc)
C compiler flags       : -g -O2
Fortran compiler       : mpif90 (gfortran) (GCC version 4.9.2)
Fortran compiler flags : -g -fbounds-check -ffree-line-length-none -fbacktrace -Wall -Wl,-rpath=/home/askhl/install/fftw-3.3.4/lib -Wl,-rpath=/home/askhl/i

            The octopus is swimming in jormungandr (Linux)


            Calculation started on 2016/07/13 at 14:17:43


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

Reading Coordinates from Coordinates block
Input: [PseudopotentialSet = sg15]

****************************** Species *******************************
Reading pseudopotential from file:
      '/home/askhl/install/octopus/share/octopus/pseudopotentials/sg15/Fe_ONCV_PBE-1.0.upf'
Info: l =  2 is maximum angular momentum considered.
Number of orbitals: total =      0, bound =      0
**********************************************************************


***************************** Symmetries *****************************
Space group No.  229
International: Im-3m
Schoenflies: Oh^9
Identity has a fractional translation     0.500000    0.500000    0.500000
Disabling fractional translations. System appears to be a supercell.
  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 :     1   0   0     0   0  -1     0   1   0      0.000000    0.000000    0.000000
    4 :    -1   0   0     0   0   1     0  -1   0      0.000000    0.000000    0.000000
    5 :     1   0   0     0  -1   0     0   0  -1      0.000000    0.000000    0.000000
    6 :    -1   0   0     0   1   0     0   0   1      0.000000    0.000000    0.000000
    7 :     1   0   0     0   0   1     0  -1   0      0.000000    0.000000    0.000000
    8 :    -1   0   0     0   0  -1     0   1   0      0.000000    0.000000    0.000000
    9 :    -1   0   0     0  -1   0     0   0   1      0.000000    0.000000    0.000000
   10 :     1   0   0     0   1   0     0   0  -1      0.000000    0.000000    0.000000
   11 :    -1   0   0     0   0   1     0   1   0      0.000000    0.000000    0.000000
   12 :     1   0   0     0   0  -1     0  -1   0      0.000000    0.000000    0.000000
   13 :    -1   0   0     0   1   0     0   0  -1      0.000000    0.000000    0.000000
   14 :     1   0   0     0  -1   0     0   0   1      0.000000    0.000000    0.000000
   15 :    -1   0   0     0   0  -1     0  -1   0      0.000000    0.000000    0.000000
   16 :     1   0   0     0   0   1     0   1   0      0.000000    0.000000    0.000000
   17 :     0   1   0     0   0  -1    -1   0   0      0.000000    0.000000    0.000000
   18 :     0  -1   0     0   0   1     1   0   0      0.000000    0.000000    0.000000
   19 :     0   0  -1     0  -1   0    -1   0   0      0.000000    0.000000    0.000000
   20 :     0   0   1     0   1   0     1   0   0      0.000000    0.000000    0.000000
   21 :     0  -1   0     0   0   1    -1   0   0      0.000000    0.000000    0.000000
   22 :     0   1   0     0   0  -1     1   0   0      0.000000    0.000000    0.000000
   23 :     0   0   1     0   1   0    -1   0   0      0.000000    0.000000    0.000000
   24 :     0   0  -1     0  -1   0     1   0   0      0.000000    0.000000    0.000000
   25 :     0  -1   0     0   0  -1     1   0   0      0.000000    0.000000    0.000000
   26 :     0   1   0     0   0   1    -1   0   0      0.000000    0.000000    0.000000
   27 :     0   0   1     0  -1   0     1   0   0      0.000000    0.000000    0.000000
   28 :     0   0  -1     0   1   0    -1   0   0      0.000000    0.000000    0.000000
   29 :     0   1   0     0   0   1     1   0   0      0.000000    0.000000    0.000000
   30 :     0  -1   0     0   0  -1    -1   0   0      0.000000    0.000000    0.000000
   31 :     0   0  -1     0   1   0     1   0   0      0.000000    0.000000    0.000000
   32 :     0   0   1     0  -1   0    -1   0   0      0.000000    0.000000    0.000000
   33 :     0   0  -1     1   0   0     0  -1   0      0.000000    0.000000    0.000000
   34 :     0   0   1    -1   0   0     0   1   0      0.000000    0.000000    0.000000
   35 :     0  -1   0     1   0   0     0   0   1      0.000000    0.000000    0.000000
   36 :     0   1   0    -1   0   0     0   0  -1      0.000000    0.000000    0.000000
   37 :     0   0   1     1   0   0     0   1   0      0.000000    0.000000    0.000000
   38 :     0   0  -1    -1   0   0     0  -1   0      0.000000    0.000000    0.000000
   39 :     0   1   0     1   0   0     0   0  -1      0.000000    0.000000    0.000000
   40 :     0  -1   0    -1   0   0     0   0   1      0.000000    0.000000    0.000000
   41 :     0   0  -1    -1   0   0     0   1   0      0.000000    0.000000    0.000000
   42 :     0   0   1     1   0   0     0  -1   0      0.000000    0.000000    0.000000
   43 :     0  -1   0    -1   0   0     0   0  -1      0.000000    0.000000    0.000000
   44 :     0   1   0     1   0   0     0   0   1      0.000000    0.000000    0.000000
   45 :     0   0   1    -1   0   0     0  -1   0      0.000000    0.000000    0.000000
   46 :     0   0  -1     1   0   0     0   1   0      0.000000    0.000000    0.000000
   47 :     0   1   0    -1   0   0     0   0   1      0.000000    0.000000    0.000000
   48 :     0  -1   0     1   0   0     0   0  -1      0.000000    0.000000    0.000000
Info: The system has    48 symmetries that can be used.
**********************************************************************


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

    s1  =  0.00  0.00  0.00

 index |    weight    |             coordinates              |
     1 |     0.015625 |    0.000000    0.000000    0.000000  |
     2 |     0.093750 |    0.000000    0.000000    0.250000  |
     3 |     0.187500 |    0.000000    0.250000    0.250000  |
     4 |     0.125000 |    0.250000    0.250000    0.250000  |
     5 |     0.046875 |    0.000000    0.000000    0.500000  |
     6 |     0.187500 |    0.000000    0.250000   -0.500000  |
     7 |     0.187500 |    0.250000    0.250000   -0.500000  |
     8 |     0.046875 |    0.000000    0.500000    0.500000  |
     9 |     0.093750 |    0.250000    0.500000    0.500000  |
    10 |     0.015625 |    0.500000    0.500000    0.500000  |

Input: [SpinComponents = polarized]
Input: [SmearingFunction = fermi_dirac]
Input: [SymmetrizeDensity = no]

******************************* States *******************************
Total electronic charge  =       32.000
Number of states         =       20
States block-size        =        4
**********************************************************************

Input: [CurvMethod = curv_uniform]
Input: [DerivativesStencil = stencil_star]

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

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

Info: Number of nodes in ParDomains  group:     4 (    2744)
Info: Octopus will waste at least  0.00% of computer time.
**********************************************************************

Info: Could not find a compatible mesh partition in 'restart/partition'.
Reason: fingerprint does not exist
Info: Using METIS 5 multilevel recursive bisection to partition the mesh.
Info: Mesh partition:

      Partition quality:    0.202176E-06

                 Neighbours         Ghost points
      Average  :          3                 1112
      Minimum  :          3                 1112
      Maximum  :          3                 1112

      Nodes in domain-group      1
        Neighbours     :         3        Local points    :       686
        Ghost points   :      1112        Boundary points :      1360
      Nodes in domain-group      2
        Neighbours     :         3        Local points    :       686
        Ghost points   :      1112        Boundary points :      1360
      Nodes in domain-group      3
        Neighbours     :         3        Local points    :       686
        Ghost points   :      1112        Boundary points :      1360
      Nodes in domain-group      4
        Neighbours     :         3        Local points    :       686
        Ghost points   :      1112        Boundary points :      1360

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 [A] = (   1.435,   1.435,   1.435)
  Octopus will run in 3 dimension(s).
  Octopus will treat the system as periodic in 3 dimension(s).

  Lattice Vectors [A]
    2.870000    0.000000    0.000000
    0.000000    2.870000    0.000000
    0.000000    0.000000    2.870000
  Cell volume =            23.6399 [A^3]
  Reciprocal-Lattice Vectors [A^-1]
    2.189263    0.000000    0.000000
    0.000000    2.189263    0.000000
    0.000000    0.000000    2.189263
Main mesh:
  Spacing [A] = ( 0.205, 0.205, 0.205)    volume/point [A^3] =      0.00862
  # inner mesh =       2744
  # total mesh =       8184
  Grid Cutoff [eV] =   894.777219    Grid Cutoff [Ry] =    65.764918
**********************************************************************

Info: states-block size = 0.1 MiB
Input: [StatesOrthogonalization = gram_schmidt]

****************************** Hartree *******************************
The chosen Poisson solver is 'fast Fourier transform'
Input: [PoissonFFTKernel = fft_nocut]
**********************************************************************

Input: [FFTLibrary = fftw]
Info: FFT grid dimensions       = 14 x 14 x 14
      Total grid size           = 2744 (   0.0 MiB )

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

Exchange-correlation:
  Exchange
    Slater exchange (LDA)
    [1] PAM Dirac, Proceedings of the Cambridge Philosophical Society 26, 376 (1930)
    [2] F Bloch, Zeitschrift fuer Physik 57, 545 (1929)
  Correlation
    Perdew & Zunger (Modified) (LDA)
    [1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)
    [2] Modified to improve the matching between the low- and high-rs parts

Input: [SICCorrection = sic_none]
**********************************************************************

Input: [FilterPotentials = filter_TS]
Info: Pseudopotential for Fe
  Radii for localized parts:
    local part     =  1.5 A
    non-local part =  1.4 A
    orbitals       =  0.0 A

Input: [RelativisticCorrection = non_relativistic]

****************** Approximate memory requirements *******************
Mesh
  global  :       0.1 MiB
  local   :       0.1 MiB
  total   :       0.2 MiB

States
  real    :      25.0 MiB (par_kpoints + par_states + par_domains)
  complex :      50.0 MiB (par_kpoints + par_states + par_domains)

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

Info: Generating external potential
      done.
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
Info: Ground-state allocation done.
Input: [MixField = potential] (what to mix during SCF cycles)
Input: [MixingScheme = broyden]

**************************** Eigensolver *****************************
Input: [Eigensolver = cg]
Input: [Preconditioner = pre_filter]
Input: [PreconditionerFilterFactor = 0.6000]
Input: [SubspaceDiagonalization = standard]
**********************************************************************

Input: [LCAOStart = lcao_full]
Input: [LCAOScaleFactor = 1.000]
Input: [LCAOMaximumOrbitalRadius = 10.58 A]
Input: [GuessMagnetDensity = ferromagnetic]
Info: Unnormalized total charge =     31.901913
Info: Renormalized total charge =     32.000000
Total Magnetic Moment:
 mz =   0.000000
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       0.000000
   2        Fe       0.000000
Info: Setting up Hamiltonian.
Orthogonalizing wavefunctions.
Info: SCF using complex wavefunctions.
Info: Starting SCF iteration.


*********************** SCF CYCLE ITER #    1 ************************
 etot  = -6.39446235E+03 abs_ev   =  2.36E+04 rel_ev   =  2.97E+01
 ediff =       -2.35E+02 abs_dens =  1.49E+00 rel_dens =  4.67E-02
Matrix vector products:  10800
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    dn      -80.613650    1.000000   (4.3E-02)
      1       1    up      -80.611935    1.000000   (2.2E-02)
      1       2    up      -80.582225    1.000000   (1.7E-01)
      1       3    up      -80.576019    1.000000   (7.9E-02)
      1       2    dn      -80.572414    1.000000   (2.9E-01)
      1       4    up      -80.560016    1.000000   (6.4E-02)
      1       4    dn      -80.546124    1.000000   (1.9E-01)
      1       5    up      -80.537787    1.000000   (1.0E-01)

  [output of 307 eigenvalues skipped: maximum error = 2.8E+00]

     17       6    up        8.881199    0.743985   (9.3E-01)
     15       8    dn        8.954304    0.668467   (8.0E-01)
     17       4    dn        9.072554    0.527475   (6.1E-01)
     16       7    dn        9.167950    0.409273   (1.6E+00)
     16       9    dn        9.254879    0.309680   (1.2E+00)
     16       3    up        9.295772    0.267747   (8.1E-01)
     17       1    dn        9.346625    0.220915   (9.7E-01)
     17       5    dn        9.377130    0.195781   (1.1E+00)
     16       3    dn        9.514640    0.109056   (1.1E+00)
     16       8    up        9.572600    0.083921   (1.1E+00)
     17       2    up        9.736713    0.038762   (8.0E-01)
     18       4    up        9.748778    0.036576   (1.0E+00)
     17      10    dn        9.846867    0.022719   (7.2E-01)
     15       1    up        9.891868    0.018225   (6.3E-01)
     18       5    up       10.172663    0.004539   (1.1E+00)
     16       8    dn       10.294453    0.002474   (1.2E+00)
     17       9    dn       10.362398    0.001763   (1.2E+00)

  [output of 60 eigenvalues skipped: maximum error = 2.4E+00]

     20       8    dn       23.797662    0.000000   (1.6E+00)
     20       1    up       24.120699    0.000000   (1.1E+00)
     20       7    up       25.394370    0.000000   (1.5E+00)
     20       4    dn       25.652346    0.000000   (1.2E+00)
     20       8    up       25.917675    0.000000   (1.4E+00)
     20       2    dn       27.718981    0.000000   (1.8E+00)
     20       5    dn       30.477789    0.000000   (9.1E-01)
     20       5    up       31.258562    0.000000   (2.1E+00)

Density of states:

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

Fermi energy =     9.094556 eV
Total Magnetic Moment:
 mz =   0.312590
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       0.158131
   2        Fe       0.027320

Elapsed time for SCF step     1:         27.19
**********************************************************************



*********************** SCF CYCLE ITER #    2 ************************
 etot  = -6.40191176E+03 abs_ev   =  4.13E+01 rel_ev   =  4.95E-02
 ediff =       -2.74E-01 abs_dens =  3.51E+00 rel_dens =  1.10E-01
Matrix vector products:  10800
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -81.563413    1.000000   (8.3E-02)
      1       2    up      -81.562160    1.000000   (2.3E-02)
      1       3    up      -81.559388    1.000000   (1.3E-02)
      1       5    up      -81.557932    1.000000   (7.7E-02)
      1       4    up      -81.556226    1.000000   (3.2E-02)
      1       6    up      -81.556155    1.000000   (2.6E-02)
      1       8    up      -81.553518    1.000000   (4.0E-02)
      1       7    up      -81.553249    1.000000   (4.0E-02)

  [output of 317 eigenvalues skipped: maximum error = 6.1E-01]

     17       2    up        5.716355    0.266319   (3.3E-01)
     17       7    dn        5.729518    0.253657   (4.5E-01)
     17       5    dn        5.745998    0.238377   (2.9E-01)
     17       4    up        5.765184    0.221400   (1.2E-01)
     17       9    dn        5.781768    0.207437   (2.9E-01)
     17       6    up        5.786059    0.203931   (1.3E-01)
     17       6    dn        5.913116    0.119498   (1.2E-01)
     17       9    up        5.925807    0.112981   (2.4E-01)
     18       5    dn        5.948170    0.102251   (1.9E-01)
     17       4    dn        6.015377    0.075265   (2.4E-01)
     18       3    dn        6.032433    0.069540   (3.2E-01)
     17       2    dn        6.067154    0.059113   (2.2E-01)
     17       8    up        6.068647    0.058699   (2.2E-01)
     18       2    up        6.119830    0.046056   (3.0E-01)
     19       5    up        6.150257    0.039814   (2.9E-01)
     18       4    up        6.153711    0.039160   (2.3E-01)
     17       8    dn        6.162098    0.037612   (2.9E-01)

  [output of 50 eigenvalues skipped: maximum error = 2.3E+00]

     20      10    dn       14.025161    0.000000   (1.3E-01)
     20       9    dn       14.239436    0.000000   (3.4E-01)
     20       1    dn       14.563005    0.000000   (4.1E-01)
     20       3    up       15.095441    0.000000   (6.4E-01)
     20       7    dn       16.325578    0.000000   (2.0E-01)
     20       5    up       16.409688    0.000000   (8.5E-01)
     20       1    up       18.682102    0.000000   (8.8E-01)
     20       5    dn       22.367152    0.000000   (4.3E-01)

Density of states:

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

Fermi energy =     5.513678 eV
Total Magnetic Moment:
 mz =   0.252850
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       0.068908
   2        Fe       0.046583

Elapsed time for SCF step     2:         22.55
**********************************************************************



*********************** SCF CYCLE ITER #    3 ************************
 etot  = -6.37400111E+03 abs_ev   =  3.30E+00 rel_ev   =  3.94E-03
 ediff =        1.03E+00 abs_dens =  2.16E+00 rel_dens =  6.75E-02
Matrix vector products:  10800
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -80.828408    1.000000   (3.7E-05)
      1       2    up      -80.819775    1.000000   (3.7E-05)
      1       3    up      -80.814106    1.000000   (6.7E-05)
      1       5    up      -80.810898    1.000000   (1.0E-04)
      1       4    up      -80.809981    1.000000   (1.5E-05)
      1       6    up      -80.808351    1.000000   (6.3E-06)
      1       7    up      -80.805831    1.000000   (3.2E-05)
      1       8    up      -80.805803    1.000000   (1.9E-04)

  [output of 330 eigenvalues skipped: maximum error = 2.5E-01]

     18      10    up        5.314687    0.263388   (4.9E-02)
     18       8    dn        5.344901    0.235141   (2.1E-01)
     18       5    dn        5.345696    0.234428   (8.0E-02)
     18       9    up        5.371789    0.211828   (1.6E-01)
     17       2    dn        5.388065    0.198559   (6.7E-02)
     18       7    up        5.392025    0.195427   (1.3E-01)
     18       2    up        5.405752    0.184861   (9.3E-02)
     18       2    dn        5.436462    0.162831   (6.8E-02)
     17       4    up        5.499517    0.124272   (2.3E-02)
     17       4    dn        5.548692    0.099889   (4.8E-02)
     18       4    up        5.562185    0.093985   (7.7E-02)
     18       4    dn        5.637080    0.066583   (9.8E-02)
     18       7    dn        5.644247    0.064390   (8.2E-02)
     19       5    up        5.735700    0.041746   (6.2E-02)
     18       8    up        5.742581    0.040392   (1.6E-01)
     17       6    up        5.888943    0.019846   (1.3E-02)
     17       6    dn        5.918699    0.017149   (2.6E-02)

  [output of 37 eigenvalues skipped: maximum error = 4.6E-01]

     20       7    dn       12.009370    0.000000   (2.6E-01)
     20       8    up       12.453492    0.000000   (6.4E-02)
     19      10    up       13.647089    0.000000   (3.4E-02)
     19      10    dn       13.647615    0.000000   (3.4E-02)
     20      10    dn       13.752032    0.000000   (7.3E-02)
     20      10    up       13.781107    0.000000   (8.1E-02)
     20       1    dn       14.158041    0.000000   (5.7E-02)
     20       1    up       15.226001    0.000000   (2.2E-01)

Density of states:

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

Fermi energy =     5.109000 eV
Total Magnetic Moment:
 mz =   0.121389
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       0.049450
   2        Fe       0.017805

Elapsed time for SCF step     3:         23.81
**********************************************************************



*********************** SCF CYCLE ITER #    4 ************************
 etot  = -6.37066678E+03 abs_ev   =  1.63E-02 rel_ev   =  1.95E-05
 ediff =        1.23E-01 abs_dens =  1.21E-01 rel_dens =  3.77E-03
Matrix vector products:  10593
Converged eigenvectors:     15

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -80.820694    1.000000   (8.5E-07)
      1       2    up      -80.812125    1.000000   (5.9E-07)
      1       3    up      -80.806488    1.000000   (2.5E-06)
      1       5    up      -80.803318    1.000000   (7.6E-07)
      1       4    up      -80.802381    1.000000   (2.1E-06)
      1       6    up      -80.800770    1.000000   (8.2E-07)
      1       7    up      -80.798248    1.000000   (3.1E-06)
      1       8    up      -80.798220    1.000000   (6.9E-07)

  [output of 331 eigenvalues skipped: maximum error = 9.1E-02]

     18      10    dn        5.300465    0.254137   (1.1E-02)
     18      10    up        5.300990    0.253639   (1.2E-02)
     17       2    up        5.311117    0.244174   (6.3E-03)
     18       7    up        5.368868    0.194868   (5.6E-03)
     17       2    dn        5.383438    0.183691   (5.9E-03)
     18       2    up        5.385742    0.181970   (1.0E-02)
     18       7    dn        5.412221    0.163085   (1.2E-01)
     18       2    dn        5.426589    0.153516   (5.9E-03)
     17       4    up        5.504296    0.109503   (5.6E-03)
     18       8    up        5.541166    0.092779   (1.1E-01)
     17       4    dn        5.548766    0.089629   (6.5E-03)
     18       4    up        5.558118    0.085886   (7.9E-03)
     18       4    dn        5.609925    0.067612   (1.6E-02)
     19       5    up        5.717573    0.040613   (4.8E-03)
     19       5    dn        5.760072    0.033095   (1.2E-01)
     17       6    up        5.893316    0.017277   (2.1E-03)
     20       5    up        5.905881    0.016242   (8.7E-03)

  [output of 36 eigenvalues skipped: maximum error = 2.3E-01]

     20       4    dn       11.960044    0.000000   (6.2E-02)
     20       8    up       12.347725    0.000000   (3.6E-02)
     19      10    up       13.573665    0.000000   (8.0E-03)
     19      10    dn       13.631951    0.000000   (3.7E-02)
     20      10    up       13.644236    0.000000   (3.4E-02)
     20      10    dn       13.684016    0.000000   (7.6E-02)
     20       1    dn       14.145798    0.000000   (1.4E-02)
     20       1    up       14.156884    0.000000   (1.5E-01)

Density of states:

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

Fermi energy =     5.085131 eV
Total Magnetic Moment:
 mz =   0.081692
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       0.046171
   2        Fe       0.009121

Elapsed time for SCF step     4:         16.31
**********************************************************************



*********************** SCF CYCLE ITER #    5 ************************
 etot  = -6.36991042E+03 abs_ev   =  2.82E-01 rel_ev   =  3.36E-04
 ediff =        2.78E-02 abs_dens =  1.93E-01 rel_dens =  6.02E-03
Matrix vector products:  10784
Converged eigenvectors:      2

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -80.808674    1.000000   (2.5E-06)
      1       2    up      -80.798531    1.000000   (6.1E-07)
      1       3    up      -80.792028    1.000000   (2.6E-06)
      1       5    up      -80.787909    1.000000   (2.7E-06)
      1       4    up      -80.787457    1.000000   (2.1E-06)
      1       6    up      -80.785362    1.000000   (3.3E-06)
      1       7    up      -80.782842    1.000000   (4.1E-06)
      1       8    up      -80.782813    1.000000   (1.9E-06)

  [output of 332 eigenvalues skipped: maximum error = 7.5E-02]

     18      10    up        5.233688    0.305268   (1.9E-03)
     18      10    dn        5.233980    0.304959   (8.4E-03)
     17       2    up        5.297018    0.242506   (6.6E-04)
     18       7    up        5.324723    0.217974   (1.3E-03)
     18       7    dn        5.349020    0.197975   (1.4E-02)
     18       2    up        5.358907    0.190243   (1.2E-03)
     17       2    dn        5.383681    0.171888   (5.7E-04)
     18       2    dn        5.417952    0.148849   (9.7E-04)
     17       4    up        5.472738    0.117369   (2.1E-03)
     18       4    up        5.539094    0.087116   (2.3E-03)
     17       4    dn        5.543688    0.085307   (1.3E-03)
     18       4    dn        5.605504    0.064079   (8.1E-03)
     19       5    up        5.715605    0.037982   (1.7E-03)
     19       5    dn        5.739016    0.033929   (6.7E-03)
     20       5    up        5.875312    0.017456   (1.3E-03)
     17       6    up        5.889070    0.016315   (4.0E-04)
     20       5    dn        5.909697    0.014739   (1.6E-02)

  [output of 35 eigenvalues skipped: maximum error = 1.8E+00]

     20       4    up       11.913257    0.000000   (2.9E-02)
     20       4    dn       11.950696    0.000000   (2.5E-02)
     19      10    up       13.515573    0.000000   (6.7E-02)
     20      10    up       13.568480    0.000000   (1.1E-02)
     19      10    dn       13.598976    0.000000   (2.7E-02)
     20      10    dn       13.625309    0.000000   (3.7E-02)
     20       1    up       14.110525    0.000000   (1.8E-02)
     20       1    dn       14.154852    0.000000   (4.1E-03)

Density of states:

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

Fermi energy =     5.069221 eV
Total Magnetic Moment:
 mz =   0.130399
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       0.059633
   2        Fe       0.017596

Elapsed time for SCF step     5:         15.62
**********************************************************************



*********************** SCF CYCLE ITER #    6 ************************
 etot  = -6.39016507E+03 abs_ev   =  6.01E+00 rel_ev   =  7.12E-03
 ediff =       -7.44E-01 abs_dens =  8.77E-01 rel_dens =  2.74E-02
Matrix vector products:  10800
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -81.142133    1.000000   (6.9E-06)
      1       2    up      -81.129312    1.000000   (9.9E-06)
      1       3    up      -81.121251    1.000000   (8.2E-05)
      1       4    up      -81.115777    1.000000   (4.1E-05)
      1       5    up      -81.115183    1.000000   (1.1E-05)
      1       6    up      -81.112691    1.000000   (1.8E-05)
      1       7    up      -81.110228    1.000000   (1.2E-05)
      1       8    up      -81.110197    1.000000   (2.8E-05)

  [output of 332 eigenvalues skipped: maximum error = 1.2E-02]

     17       8    dn        5.087110    0.285723   (4.2E-03)
     17       4    up        5.098099    0.274644   (1.9E-03)
     18       2    up        5.137800    0.236910   (2.2E-03)
     18       8    dn        5.158947    0.218329   (9.3E-03)
     18       7    dn        5.186303    0.195885   (3.0E-03)
     18       9    dn        5.187719    0.194773   (4.3E-03)
     17       2    dn        5.248381    0.151537   (5.2E-03)
     18      10    dn        5.256797    0.146205   (1.3E-03)
     18       4    up        5.310411    0.115807   (4.8E-03)
     18       2    dn        5.390576    0.080648   (2.2E-03)
     17       4    dn        5.395849    0.078715   (2.1E-03)
     19       5    up        5.474315    0.054564   (1.1E-03)
     18       4    dn        5.581194    0.032715   (6.2E-03)
     17       6    up        5.592507    0.030971   (1.7E-03)
     20       5    up        5.661287    0.022158   (4.5E-03)
     19       5    dn        5.666352    0.021616   (9.0E-04)
     19       2    up        5.667785    0.021465   (2.0E-03)

  [output of 35 eigenvalues skipped: maximum error = 3.1E-02]

     20       4    up       11.815922    0.000000   (2.3E-02)
     20       4    dn       11.962824    0.000000   (1.8E-02)
     19      10    up       13.268123    0.000000   (6.5E-03)
     20      10    up       13.486147    0.000000   (7.1E-03)
     19      10    dn       13.521343    0.000000   (1.9E-02)
     20      10    dn       13.635663    0.000000   (1.2E-02)
     20       1    up       13.994548    0.000000   (1.0E-02)
     20       1    dn       14.212322    0.000000   (3.7E-03)

Density of states:

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

Fermi energy =     4.903861 eV
Total Magnetic Moment:
 mz =   0.678570
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       0.153908
   2        Fe       0.129370

Elapsed time for SCF step     6:         19.83
**********************************************************************



*********************** SCF CYCLE ITER #    7 ************************
 etot  = -6.40080859E+03 abs_ev   =  2.79E+00 rel_ev   =  3.29E-03
 ediff =       -3.91E-01 abs_dens =  3.97E-01 rel_dens =  1.24E-02
Matrix vector products:  10796
Converged eigenvectors:      1

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -81.306891    1.000000   (5.6E-07)
      1       2    up      -81.293662    1.000000   (1.3E-05)
      1       3    up      -81.285350    1.000000   (2.2E-05)
      1       4    up      -81.279722    1.000000   (1.3E-05)
      1       5    up      -81.278914    1.000000   (2.8E-05)
      1       6    up      -81.276441    1.000000   (4.6E-06)
      1       7    up      -81.274001    1.000000   (9.8E-06)
      1       8    up      -81.273968    1.000000   (5.5E-05)

  [output of 331 eigenvalues skipped: maximum error = 5.4E-03]

     17       9    dn        5.042520    0.254668   (2.8E-03)
     17      10    dn        5.061379    0.237187   (5.8E-04)
     18       5    dn        5.088734    0.213335   (2.5E-04)
     17       8    dn        5.100996    0.203227   (2.3E-03)
     18       8    dn        5.172157    0.151607   (1.8E-03)
     18       4    up        5.193480    0.138397   (2.3E-03)
     18       7    dn        5.207983    0.129974   (1.6E-03)
     17       2    dn        5.213236    0.127033   (9.4E-04)
     18       9    dn        5.219585    0.123555   (1.7E-03)
     18      10    dn        5.310066    0.082292   (6.6E-04)
     19       5    up        5.341803    0.071076   (6.5E-04)
     18       2    dn        5.356763    0.066293   (8.3E-04)
     17       4    dn        5.366467    0.063352   (2.7E-03)
     17       6    up        5.454521    0.041731   (9.4E-04)
     20       5    up        5.536539    0.028087   (4.0E-04)
     19       2    up        5.537492    0.027957   (4.8E-04)
     18       4    dn        5.553703    0.025837   (2.5E-03)

  [output of 36 eigenvalues skipped: maximum error = 1.9E-02]

     20       4    up       11.752687    0.000000   (6.7E-03)
     20       4    dn       11.948940    0.000000   (4.5E-03)
     19      10    up       13.189338    0.000000   (1.4E-02)
     20      10    up       13.422212    0.000000   (1.5E-02)
     19      10    dn       13.489977    0.000000   (1.3E-02)
     20      10    dn       13.615032    0.000000   (8.3E-03)
     20       1    up       13.966287    0.000000   (4.9E-03)
     20       1    dn       14.211653    0.000000   (6.0E-03)

Density of states:

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

Fermi energy =     4.827746 eV
Total Magnetic Moment:
 mz =   0.984219
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       0.218740
   2        Fe       0.187831

Elapsed time for SCF step     7:         24.35
**********************************************************************



*********************** SCF CYCLE ITER #    8 ************************
 etot  = -6.42981205E+03 abs_ev   =  8.35E+00 rel_ev   =  9.76E-03
 ediff =       -1.07E+00 abs_dens =  1.00E+00 rel_dens =  3.13E-02
Matrix vector products:  10800
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -81.935051    1.000000   (6.5E-06)
      1       2    up      -81.928218    1.000000   (1.5E-05)
      1       3    up      -81.923607    1.000000   (5.8E-05)
      1       5    up      -81.921284    1.000000   (1.1E-04)
      1       4    up      -81.920082    1.000000   (5.3E-05)
      1       6    up      -81.918879    1.000000   (3.6E-05)
      1       7    up      -81.916512    1.000000   (8.2E-05)
      1       8    up      -81.916473    1.000000   (7.2E-05)

  [output of 326 eigenvalues skipped: maximum error = 1.1E-02]

     16       9    dn        4.836193    0.248726   (7.6E-04)
     16      10    dn        4.846270    0.239430   (1.7E-03)
     18       8    up        4.867780    0.220396   (2.5E-03)
     18       3    dn        4.916364    0.181491   (1.7E-03)
     17       7    dn        4.918579    0.179852   (2.0E-03)
     15       8    dn        4.952978    0.155862   (1.5E-03)
     16       8    dn        5.007772    0.123109   (2.8E-03)
     18       5    dn        5.008447    0.122744   (8.7E-04)
     17       9    dn        5.041007    0.106263   (2.6E-03)
     17       8    dn        5.070263    0.093149   (3.8E-03)
     17      10    dn        5.072748    0.092105   (1.0E-03)
     17       6    up        5.092129    0.084316   (3.4E-03)
     17       2    dn        5.113485    0.076429   (1.5E-03)
     18       8    dn        5.120051    0.074144   (3.5E-03)
     18       9    dn        5.182067    0.055473   (1.3E-03)
     19       2    up        5.186287    0.054377   (9.6E-04)
     20       5    up        5.208350    0.048976   (5.6E-03)

  [output of 41 eigenvalues skipped: maximum error = 1.4E-02]

     20       4    up       11.556790    0.000000   (1.9E-02)
     20       4    dn       11.896134    0.000000   (1.2E-02)
     19      10    up       13.046332    0.000000   (8.3E-03)
     20      10    up       13.233587    0.000000   (1.6E-02)
     19      10    dn       13.429163    0.000000   (6.6E-03)
     20      10    dn       13.545909    0.000000   (8.3E-03)
     20       1    up       13.938404    0.000000   (5.4E-03)
     20       1    dn       14.189878    0.000000   (4.5E-03)

Density of states:

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

Fermi energy =     4.615108 eV
Total Magnetic Moment:
 mz =   1.859115
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       0.479331
   2        Fe       0.335002

Elapsed time for SCF step     8:         16.89
**********************************************************************



*********************** SCF CYCLE ITER #    9 ************************
 etot  = -6.43638310E+03 abs_ev   =  2.02E+00 rel_ev   =  2.36E-03
 ediff =       -2.41E-01 abs_dens =  4.18E-01 rel_dens =  1.31E-02
Matrix vector products:  10800
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.112746    1.000000   (7.5E-06)
      1       2    up      -82.106460    1.000000   (2.1E-05)
      1       3    up      -82.102134    1.000000   (8.7E-05)
      1       5    up      -82.100103    1.000000   (3.2E-05)
      1       4    up      -82.098771    1.000000   (1.1E-04)
      1       6    up      -82.097713    1.000000   (3.9E-05)
      1       7    up      -82.095362    1.000000   (3.3E-05)
      1       8    up      -82.095322    1.000000   (1.1E-05)

  [output of 324 eigenvalues skipped: maximum error = 8.5E-03]

     16       2    dn        4.855473    0.199606   (3.2E-04)
     16       1    dn        4.877372    0.182686   (2.1E-04)
     16       4    dn        4.878168    0.182093   (2.4E-04)
     16       9    dn        4.889886    0.173529   (6.4E-04)
     16      10    dn        4.901184    0.165576   (8.7E-04)
     17       7    dn        4.928359    0.147646   (1.5E-03)
     18       3    dn        4.930069    0.146573   (1.1E-03)
     17       6    up        4.978452    0.118820   (2.2E-03)
     15       8    dn        4.988664    0.113577   (1.5E-03)
     18       5    dn        5.026039    0.096077   (4.0E-04)
     16       8    dn        5.037280    0.091306   (1.5E-03)
     17       8    dn        5.044968    0.088167   (3.2E-03)
     20       5    up        5.070611    0.078388   (6.8E-04)
     19       2    up        5.088871    0.072041   (3.6E-04)
     18       6    up        5.096075    0.069670   (2.5E-04)
     17       9    dn        5.099442    0.068587   (9.7E-04)
     17       2    dn        5.118350    0.062788   (2.4E-04)

  [output of 43 eigenvalues skipped: maximum error = 8.7E-03]

     20       4    up       11.492717    0.000000   (4.9E-03)
     20       4    dn       11.907013    0.000000   (6.6E-03)
     19      10    up       13.016851    0.000000   (1.6E-02)
     20      10    up       13.173790    0.000000   (5.8E-03)
     19      10    dn       13.418776    0.000000   (1.5E-02)
     20      10    dn       13.548405    0.000000   (1.7E-02)
     20       1    up       13.934004    0.000000   (1.1E-02)
     20       1    dn       14.192399    0.000000   (1.7E-03)

Density of states:

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

Fermi energy =     4.577722 eV
Total Magnetic Moment:
 mz =   2.247025
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       0.653833
   2        Fe       0.382594

Elapsed time for SCF step     9:         15.63
**********************************************************************



*********************** SCF CYCLE ITER #   10 ************************
 etot  = -6.43674471E+03 abs_ev   =  3.69E-01 rel_ev   =  4.30E-04
 ediff =       -1.33E-02 abs_dens =  4.01E-01 rel_dens =  1.25E-02
Matrix vector products:  10800
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.209091    1.000000   (1.8E-05)
      1       2    up      -82.203055    1.000000   (3.5E-05)
      1       3    up      -82.198856    1.000000   (2.1E-05)
      1       5    up      -82.196959    1.000000   (1.8E-05)
      1       4    up      -82.195568    1.000000   (4.6E-05)
      1       6    up      -82.194576    1.000000   (4.1E-05)
      1       7    up      -82.192231    1.000000   (4.6E-05)
      1       8    up      -82.192192    1.000000   (3.3E-05)

  [output of 324 eigenvalues skipped: maximum error = 5.6E-03]

     16       7    dn        4.947026    0.147013   (5.5E-04)
     20       5    up        4.961312    0.138279   (4.0E-04)
     16       1    dn        4.962948    0.137307   (1.0E-03)
     16       4    dn        4.973201    0.131347   (6.5E-04)
     16       2    dn        4.979888    0.127579   (4.1E-04)
     18       3    dn        4.987964    0.123152   (8.3E-04)
     17       7    dn        4.995143    0.119328   (7.0E-04)
     16       9    dn        5.014875    0.109343   (6.3E-04)
     15       8    dn        5.019546    0.107089   (1.0E-03)
     19       2    up        5.038821    0.098216   (2.1E-04)
     16      10    dn        5.039653    0.097848   (1.8E-03)
     18       6    up        5.044791    0.095604   (1.1E-03)
     16       8    dn        5.052717    0.092232   (6.9E-04)
     17       8    dn        5.065214    0.087132   (9.0E-04)
     18       5    dn        5.071567    0.084638   (4.9E-04)
     17       2    dn        5.166585    0.054371   (4.1E-04)
     19       6    up        5.173287    0.052674   (8.3E-04)

  [output of 43 eigenvalues skipped: maximum error = 4.5E-03]

     20       4    up       11.450428    0.000000   (6.1E-03)
     20       4    dn       11.945466    0.000000   (7.7E-03)
     19      10    up       13.005930    0.000000   (1.7E-02)
     20      10    up       13.140696    0.000000   (3.6E-03)
     19      10    dn       13.436305    0.000000   (7.4E-03)
     20      10    dn       13.580096    0.000000   (2.2E-02)
     20       1    up       13.938697    0.000000   (2.4E-03)
     20       1    dn       14.202158    0.000000   (6.5E-03)

Density of states:

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

Fermi energy =     4.595381 eV
Total Magnetic Moment:
 mz =   2.623788
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       0.893637
   2        Fe       0.411229

Elapsed time for SCF step    10:         15.59
**********************************************************************



*********************** SCF CYCLE ITER #   11 ************************
 etot  = -6.43627489E+03 abs_ev   =  1.45E-01 rel_ev   =  1.68E-04
 ediff =        1.73E-02 abs_dens =  2.84E-01 rel_dens =  8.87E-03
Matrix vector products:  10785
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.264969    1.000000   (1.1E-05)
      1       2    up      -82.258840    1.000000   (1.6E-05)
      1       3    up      -82.254595    1.000000   (2.1E-05)
      1       5    up      -82.252647    1.000000   (2.3E-05)
      1       4    up      -82.251287    1.000000   (1.8E-05)
      1       6    up      -82.250269    1.000000   (2.0E-05)
      1       7    up      -82.247927    1.000000   (2.2E-05)
      1       8    up      -82.247890    1.000000   (9.6E-06)

  [output of 323 eigenvalues skipped: maximum error = 2.1E-03]

     19       2    up        4.987020    0.134090   (1.9E-04)
     17       3    dn        4.989869    0.132444   (1.8E-04)
     18       6    up        4.998638    0.127487   (1.9E-04)
     16       7    dn        5.017016    0.117611   (9.1E-05)
     14       8    dn        5.023013    0.114534   (6.9E-04)
     15       8    dn        5.034187    0.108989   (8.2E-04)
     16       1    dn        5.040246    0.106082   (2.7E-04)
     18       3    dn        5.048008    0.102458   (7.5E-04)
     16       4    dn        5.052536    0.100394   (4.2E-04)
     16       8    dn        5.076264    0.090175   (7.7E-04)
     16       2    dn        5.081299    0.088131   (2.5E-04)
     17       7    dn        5.092955    0.083559   (3.4E-04)
     19       6    up        5.097602    0.081797   (1.8E-04)
     16       9    dn        5.107736    0.078071   (9.4E-04)
     17       8    dn        5.123030    0.072741   (3.4E-04)
     18       5    dn        5.127104    0.071379   (7.9E-05)
     20       6    up        5.130807    0.070162   (3.1E-04)

  [output of 44 eigenvalues skipped: maximum error = 2.6E-03]

     20       4    up       11.416812    0.000000   (5.3E-03)
     20       4    dn       11.981381    0.000000   (5.3E-03)
     19      10    up       12.981429    0.000000   (6.3E-03)
     20      10    up       13.112956    0.000000   (8.4E-03)
     19      10    dn       13.460329    0.000000   (5.0E-03)
     20      10    dn       13.612189    0.000000   (9.7E-03)
     20       1    up       13.931920    0.000000   (4.8E-03)
     20       1    dn       14.209361    0.000000   (2.4E-02)

Density of states:

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

Fermi energy =     4.613966 eV
Total Magnetic Moment:
 mz =   2.896320
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       1.071656
   2        Fe       0.431660

Elapsed time for SCF step    11:         16.83
**********************************************************************



*********************** SCF CYCLE ITER #   12 ************************
 etot  = -6.43623591E+03 abs_ev   =  4.25E-01 rel_ev   =  4.95E-04
 ediff =        1.43E-03 abs_dens =  3.32E-01 rel_dens =  1.04E-02
Matrix vector products:  10764
Converged eigenvectors:      2

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.353386    1.000000   (3.4E-06)
      1       2    up      -82.347158    1.000000   (9.3E-06)
      1       3    up      -82.342866    1.000000   (1.2E-05)
      1       5    up      -82.340860    1.000000   (1.9E-05)
      1       4    up      -82.339540    1.000000   (9.1E-06)
      1       6    up      -82.338491    1.000000   (1.7E-05)
      1       7    up      -82.336157    1.000000   (9.2E-06)
      1       8    up      -82.336120    1.000000   (7.0E-06)

  [output of 319 eigenvalues skipped: maximum error = 1.8E-03]

     19       6    up        4.992847    0.139999   (3.0E-04)
     15       1    dn        4.995594    0.138353   (3.6E-04)
     13       8    dn        5.009473    0.130286   (6.2E-04)
     15       4    dn        5.013377    0.128090   (6.9E-04)
     14       8    dn        5.033307    0.117368   (5.5E-04)
     15       9    dn        5.045263    0.111315   (4.2E-04)
     20       6    up        5.048480    0.109734   (2.8E-04)
     15       7    dn        5.056521    0.105867   (8.6E-04)
     15      10    dn        5.064640    0.102086   (6.0E-04)
     19       4    up        5.073407    0.098137   (1.9E-04)
     15       8    dn        5.093961    0.089409   (4.5E-04)
     16       7    dn        5.096662    0.088316   (1.8E-04)
     17       3    dn        5.099377    0.087229   (8.3E-05)
     18       3    dn        5.128777    0.076213   (3.7E-04)
     16       1    dn        5.137575    0.073173   (2.8E-04)
     16       8    dn        5.144777    0.070768   (7.0E-04)
     16       4    dn        5.149859    0.069115   (7.2E-04)

  [output of 48 eigenvalues skipped: maximum error = 2.6E-03]

     20       4    up       11.369185    0.000000   (1.2E-02)
     20       4    dn       12.025158    0.000000   (1.7E-02)
     19      10    up       12.942193    0.000000   (8.4E-03)
     20      10    up       13.070202    0.000000   (1.3E-02)
     19      10    dn       13.498062    0.000000   (4.5E-03)
     20      10    dn       13.653729    0.000000   (5.4E-03)
     20       1    up       13.918653    0.000000   (1.9E-03)
     20       1    dn       14.224202    0.000000   (6.8E-03)

Density of states:

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

Fermi energy =     4.629787 eV
Total Magnetic Moment:
 mz =   3.215093
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       1.286460
   2        Fe       0.454723

Elapsed time for SCF step    12:         15.62
**********************************************************************



*********************** SCF CYCLE ITER #   13 ************************
 etot  = -6.43763350E+03 abs_ev   =  1.00E+00 rel_ev   =  1.16E-03
 ediff =       -5.14E-02 abs_dens =  5.09E-01 rel_dens =  1.59E-02
Matrix vector products:  10795
Converged eigenvectors:      3

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.494149    1.000000   (2.8E-06)
      1       2    up      -82.487101    1.000000   (4.0E-06)
      1       3    up      -82.482390    1.000000   (5.4E-06)
      1       5    up      -82.479931    1.000000   (8.3E-06)
      1       4    up      -82.478856    1.000000   (2.1E-06)
      1       6    up      -82.477575    1.000000   (4.2E-06)
      1       7    up      -82.475256    1.000000   (3.1E-06)
      1       8    up      -82.475219    1.000000   (2.4E-06)

  [output of 314 eigenvalues skipped: maximum error = 6.5E-03]

     19       6    up        4.805685    0.290057   (1.5E-03)
     20       6    up        4.870274    0.228279   (8.2E-04)
     19       4    up        4.920187    0.187305   (2.2E-03)
     15       3    dn        4.921782    0.186094   (6.6E-04)
     15       6    dn        4.948142    0.166951   (8.1E-04)
     17       1    up        4.976777    0.147976   (1.5E-04)
     16       6    dn        5.015485    0.125197   (1.4E-03)
     18       1    up        5.031013    0.116938   (1.1E-04)
     17       5    dn        5.056472    0.104421   (1.5E-04)
     16       3    dn        5.071442    0.097625   (5.4E-04)
     13       8    dn        5.072445    0.097185   (4.1E-04)
     19       1    up        5.100296    0.085633   (8.5E-05)
     14       8    dn        5.122239    0.077424   (2.8E-04)
     19       3    up        5.168217    0.062517   (3.1E-04)
     15       1    dn        5.192328    0.055813   (6.7E-04)
     15       4    dn        5.199638    0.053918   (5.5E-04)
     15       7    dn        5.209528    0.051450   (4.1E-04)

  [output of 53 eigenvalues skipped: maximum error = 1.8E-03]

     20       4    up       11.281061    0.000000   (6.6E-03)
     20       4    dn       12.108354    0.000000   (3.9E-03)
     19      10    up       12.847500    0.000000   (5.4E-03)
     20      10    up       12.983013    0.000000   (8.0E-03)
     19      10    dn       13.584501    0.000000   (3.2E-03)
     20      10    dn       13.732138    0.000000   (3.6E-03)
     20       1    up       13.878524    0.000000   (2.0E-03)
     20       1    dn       14.258879    0.000000   (1.0E-02)

Density of states:

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

Fermi energy =     4.626663 eV
Total Magnetic Moment:
 mz =   3.706746
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       1.629904
   2        Fe       0.488842

Elapsed time for SCF step    13:         20.86
**********************************************************************



*********************** SCF CYCLE ITER #   14 ************************
 etot  = -6.43795374E+03 abs_ev   =  4.26E-01 rel_ev   =  4.96E-04
 ediff =       -1.18E-02 abs_dens =  3.73E-01 rel_dens =  1.17E-02
Matrix vector products:  10694
Converged eigenvectors:     18

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.595027    1.000000   (6.6E-07)
      1       2    up      -82.586971    1.000000   (9.3E-07)
      1       3    up      -82.581723    1.000000   (6.3E-07)
      1       5    up      -82.578694    1.000000   (1.1E-06)
      1       4    up      -82.577917    1.000000   (4.0E-07)
      1       6    up      -82.576346    1.000000   (2.3E-06)
      1       7    up      -82.574036    1.000000   (2.8E-06)
      1       8    up      -82.573997    1.000000   (4.2E-07)

  [output of 312 eigenvalues skipped: maximum error = 6.5E-03]

     20       6    up        4.734886    0.354994   (1.5E-04)
     17       8    up        4.736901    0.352690   (1.1E-04)
     18       8    up        4.763781    0.322647   (2.0E-04)
     19       4    up        4.798235    0.286201   (5.0E-04)
     15       2    dn        4.823386    0.261215   (4.1E-04)
     17       1    up        4.827517    0.257250   (1.2E-04)
     18       1    up        4.908597    0.187595   (1.3E-04)
     19       1    up        4.961587    0.150503   (4.9E-05)
     19       3    up        5.046511    0.103838   (1.4E-04)
     15       3    dn        5.058540    0.098374   (2.5E-03)
     15       6    dn        5.087692    0.086180   (1.1E-03)
     13       8    dn        5.096725    0.082690   (5.3E-04)
     14       8    dn        5.150716    0.064386   (6.2E-04)
     16       6    dn        5.170498    0.058678   (1.2E-03)
     19       8    up        5.179723    0.056182   (3.1E-04)
     20       8    up        5.216818    0.047119   (8.2E-04)
     16       3    dn        5.222491    0.045862   (8.0E-04)

  [output of 55 eigenvalues skipped: maximum error = 2.0E-03]

     20       4    up       11.212464    0.000000   (3.0E-03)
     20       4    dn       12.189544    0.000000   (7.7E-03)
     19      10    up       12.784911    0.000000   (3.7E-03)
     20      10    up       12.916216    0.000000   (9.5E-03)
     19      10    dn       13.668353    0.000000   (1.1E-02)
     20      10    dn       13.807152    0.000000   (1.1E-02)
     20       1    up       13.852039    0.000000   (4.6E-03)
     20       1    dn       14.288086    0.000000   (1.2E-02)

Density of states:

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

Fermi energy =     4.615454 eV
Total Magnetic Moment:
 mz =   4.059733
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       1.887156
   2        Fe       0.510957

Elapsed time for SCF step    14:         27.53
**********************************************************************



*********************** SCF CYCLE ITER #   15 ************************
 etot  = -6.43569778E+03 abs_ev   =  1.01E+00 rel_ev   =  1.18E-03
 ediff =        8.29E-02 abs_dens =  1.94E-01 rel_dens =  6.07E-03
Matrix vector products:  10784
Converged eigenvectors:      0

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.468528    1.000000   (1.7E-05)
      1       2    up      -82.459854    1.000000   (1.2E-05)
      1       3    up      -82.454262    1.000000   (1.8E-05)
      1       5    up      -82.450882    1.000000   (3.3E-06)
      1       4    up      -82.450266    1.000000   (8.0E-06)
      1       6    up      -82.448520    1.000000   (4.6E-06)
      1       7    up      -82.446197    1.000000   (4.8E-06)
      1       8    up      -82.446157    1.000000   (6.0E-06)

  [output of 313 eigenvalues skipped: maximum error = 2.4E-03]

     19       6    up        4.762638    0.348874   (3.4E-04)
     18       8    up        4.776345    0.333470   (1.6E-04)
     20       6    up        4.807149    0.300157   (7.1E-04)
     19       4    up        4.867502    0.240797   (4.7E-04)
     17       1    up        4.915709    0.199511   (6.3E-05)
     18       1    up        4.989466    0.147024   (5.4E-04)
     15       3    dn        4.990593    0.146319   (6.8E-04)
     15       6    dn        5.034040    0.121212   (8.5E-05)
     19       1    up        5.034666    0.120879   (2.0E-04)
     16       6    dn        5.087527    0.095484   (1.3E-04)
     13       8    dn        5.091207    0.093907   (2.4E-04)
     19       3    up        5.126200    0.080040   (1.5E-04)
     14       8    dn        5.133416    0.077423   (3.0E-04)
     16       3    dn        5.156346    0.069620   (3.7E-04)
     17       5    dn        5.186084    0.060584   (5.6E-05)
     19       8    up        5.261135    0.042432   (1.5E-04)
     15       1    dn        5.277761    0.039180   (8.2E-05)

  [output of 54 eigenvalues skipped: maximum error = 1.9E-03]

     20       4    up       11.260285    0.000000   (4.3E-03)
     20       4    dn       12.152748    0.000000   (5.8E-03)
     19      10    up       12.824174    0.000000   (5.0E-03)
     20      10    up       12.950449    0.000000   (4.9E-03)
     19      10    dn       13.647985    0.000000   (5.4E-03)
     20      10    dn       13.770265    0.000000   (6.5E-03)
     20       1    up       13.861884    0.000000   (1.3E-02)
     20       1    dn       14.275386    0.000000   (5.7E-03)

Density of states:

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

Fermi energy =     4.637839 eV
Total Magnetic Moment:
 mz =   3.877472
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       1.773368
   2        Fe       0.496357

Elapsed time for SCF step    15:         27.72
**********************************************************************



*********************** SCF CYCLE ITER #   16 ************************
 etot  = -6.43796734E+03 abs_ev   =  9.44E-01 rel_ev   =  1.10E-03
 ediff =       -8.34E-02 abs_dens =  4.62E-01 rel_dens =  1.45E-02
Matrix vector products:  10758
Converged eigenvectors:     10

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.616628    1.000000   (7.5E-07)
      1       2    up      -82.605046    1.000000   (1.3E-05)
      1       3    up      -82.597761    1.000000   (9.5E-07)
      1       4    up      -82.592852    1.000000   (3.5E-06)
      1       5    up      -82.592469    1.000000   (6.2E-06)
      1       6    up      -82.590119    1.000000   (5.9E-06)
      1       7    up      -82.587809    1.000000   (5.5E-06)
      1       8    up      -82.587769    1.000000   (6.1E-07)

  [output of 312 eigenvalues skipped: maximum error = 2.9E-03]

     16       5    dn        4.630758    0.470897   (5.7E-04)
     19       4    up        4.696672    0.390286   (2.1E-03)
     17       1    up        4.708260    0.376589   (7.3E-05)
     17       8    up        4.729206    0.352337   (1.7E-04)
     18       8    up        4.743052    0.336705   (5.8E-04)
     18       1    up        4.818874    0.257860   (3.5E-04)
     19       1    up        4.841404    0.236896   (7.0E-05)
     15       2    dn        4.917620    0.174963   (1.9E-04)
     19       3    up        4.956704    0.148518   (5.0E-04)
     19       8    up        5.090984    0.081835   (1.9E-04)
     20       8    up        5.099425    0.078719   (4.8E-04)
     13       8    dn        5.119328    0.071798   (2.1E-04)
     15       3    dn        5.159595    0.059484   (1.4E-03)
     14       8    dn        5.169768    0.056701   (6.2E-04)
     15       6    dn        5.203562    0.048312   (8.6E-04)
     16       6    dn        5.275533    0.034210   (7.6E-04)
     16       3    dn        5.337369    0.025343   (6.7E-04)

  [output of 55 eigenvalues skipped: maximum error = 2.7E-03]

     20       4    up       11.167871    0.000000   (4.4E-03)
     20       4    dn       12.253249    0.000000   (5.2E-03)
     19      10    up       12.731470    0.000000   (1.1E-02)
     20      10    up       12.862013    0.000000   (2.5E-03)
     19      10    dn       13.753808    0.000000   (1.1E-02)
     20       1    up       13.828383    0.000000   (2.1E-03)
     20      10    dn       13.866347    0.000000   (3.1E-03)
     20       1    dn       14.313654    0.000000   (1.3E-02)

Density of states:

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

Fermi energy =     4.607450 eV
Total Magnetic Moment:
 mz =   4.315138
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       2.096645
   2        Fe       0.522414

Elapsed time for SCF step    16:         27.64
**********************************************************************



*********************** SCF CYCLE ITER #   17 ************************
 etot  = -6.43741924E+03 abs_ev   =  2.71E-01 rel_ev   =  3.15E-04
 ediff =        2.01E-02 abs_dens =  4.50E-02 rel_dens =  1.41E-03
Matrix vector products:  10584
Converged eigenvectors:      8

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.588849    1.000000   (7.9E-07)
      1       2    up      -82.574720    1.000000   (8.0E-07)
      1       3    up      -82.565738    1.000000   (4.6E-07)
      1       4    up      -82.559817    1.000000   (8.8E-07)
      1       5    up      -82.558298    1.000000   (8.9E-07)
      1       6    up      -82.555945    1.000000   (6.7E-07)
      1       7    up      -82.553631    1.000000   (6.5E-07)
      1       8    up      -82.553590    1.000000   (6.9E-07)

  [output of 312 eigenvalues skipped: maximum error = 1.7E-03]

     16       5    dn        4.639473    0.466190   (8.9E-05)
     19       4    up        4.686627    0.408246   (1.4E-03)
     17       1    up        4.700991    0.391017   (7.9E-05)
     17       8    up        4.732064    0.354710   (3.1E-05)
     18       8    up        4.741783    0.343666   (3.0E-04)
     18       1    up        4.813829    0.267522   (2.7E-05)
     19       1    up        4.829635    0.252323   (3.0E-05)
     15       2    dn        4.921719    0.175567   (4.6E-05)
     19       3    up        4.953957    0.153441   (1.2E-04)
     19       8    up        5.085814    0.085712   (3.1E-04)
     20       8    up        5.089408    0.084314   (1.5E-04)
     13       8    dn        5.121399    0.072758   (8.9E-05)
     15       3    dn        5.166595    0.058908   (1.5E-03)
     14       8    dn        5.169534    0.058099   (1.3E-04)
     15       6    dn        5.216747    0.046450   (8.2E-04)
     16       6    dn        5.279966    0.034293   (2.7E-04)
     16       3    dn        5.347396    0.024721   (1.8E-04)

  [output of 55 eigenvalues skipped: maximum error = 1.2E-03]

     20       4    up       11.165002    0.000000   (2.5E-02)
     20       4    dn       12.259015    0.000000   (5.3E-03)
     19      10    up       12.727743    0.000000   (8.3E-03)
     20      10    up       12.855804    0.000000   (6.0E-02)
     19      10    dn       13.771796    0.000000   (9.6E-03)
     20       1    up       13.826318    0.000000   (1.4E-03)
     20      10    dn       13.873936    0.000000   (1.4E-02)
     20       1    dn       14.316700    0.000000   (3.8E-03)

Density of states:

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

Fermi energy =     4.612383 eV
Total Magnetic Moment:
 mz =   4.339423
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       2.127803
   2        Fe       0.521571

Elapsed time for SCF step    17:         27.34
**********************************************************************



*********************** SCF CYCLE ITER #   18 ************************
 etot  = -6.43755467E+03 abs_ev   =  5.89E-02 rel_ev   =  6.85E-05
 ediff =       -4.98E-03 abs_dens =  1.18E-01 rel_dens =  3.69E-03
Matrix vector products:  10553
Converged eigenvectors:     27

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.598849    1.000000   (6.5E-07)
      1       2    up      -82.579584    1.000000   (9.1E-07)
      1       3    up      -82.565938    1.000000   (5.2E-07)
      1       4    up      -82.556323    1.000000   (6.1E-07)
      1       5    up      -82.548729    1.000000   (5.0E-07)
      1       6    up      -82.546374    1.000000   (5.3E-07)
      1       7    up      -82.544060    1.000000   (7.1E-07)
      1       8    up      -82.544019    1.000000   (5.8E-07)

  [output of 313 eigenvalues skipped: maximum error = 1.6E-03]

     14       2    dn        4.661472    0.437320   (2.2E-05)
     16       5    dn        4.666616    0.431001   (1.9E-04)
     17       8    up        4.732552    0.352641   (2.2E-04)
     18       8    up        4.736783    0.347828   (1.8E-04)
     18       1    up        4.765346    0.316172   (4.5E-05)
     19       1    up        4.787953    0.292256   (2.8E-05)
     19       3    up        4.918755    0.176758   (1.0E-04)
     15       2    dn        4.959798    0.148847   (1.2E-04)
     19       8    up        5.031411    0.108927   (2.1E-04)
     20       8    up        5.053506    0.098658   (1.7E-04)
     13       8    dn        5.123812    0.071508   (8.1E-05)
     14       8    dn        5.175207    0.056214   (5.8E-05)
     15       3    dn        5.206172    0.048543   (6.1E-04)
     15       6    dn        5.257064    0.038052   (2.3E-04)
     16       6    dn        5.321219    0.027901   (2.2E-04)
     16       3    dn        5.388848    0.020057   (2.8E-04)
     15       7    dn        5.518097    0.010611   (4.2E-04)

  [output of 54 eigenvalues skipped: maximum error = 1.2E-03]

     20       4    up       11.147052    0.000000   (6.0E-03)
     20       4    dn       12.281851    0.000000   (3.8E-03)
     19      10    up       12.708129    0.000000   (9.1E-03)
     20      10    up       12.836071    0.000000   (2.4E-03)
     19      10    dn       13.809095    0.000000   (6.8E-03)
     20       1    up       13.820039    0.000000   (1.5E-03)
     20      10    dn       13.902186    0.000000   (3.6E-03)
     20       1    dn       14.325796    0.000000   (2.6E-03)

Density of states:

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

Fermi energy =     4.611062 eV
Total Magnetic Moment:
 mz =   4.445556
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       2.222580
   2        Fe       0.524825

Elapsed time for SCF step    18:         27.36
**********************************************************************



*********************** SCF CYCLE ITER #   19 ************************
 etot  = -6.43710681E+03 abs_ev   =  1.91E-01 rel_ev   =  2.23E-04
 ediff =        1.65E-02 abs_dens =  2.16E-02 rel_dens =  6.73E-04
Matrix vector products:  10299
Converged eigenvectors:     16

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.581610    1.000000   (2.7E-06)
      1       2    up      -82.561305    1.000000   (2.0E-06)
      1       3    up      -82.546327    1.000000   (3.2E-06)
      1       4    up      -82.535117    1.000000   (2.5E-06)
      1       5    up      -82.520084    1.000000   (8.8E-07)
      1       6    up      -82.517728    1.000000   (6.0E-06)
      1       7    up      -82.515411    1.000000   (4.4E-06)
      1       8    up      -82.515370    1.000000   (2.5E-06)

  [output of 313 eigenvalues skipped: maximum error = 8.5E-04]

     14       2    dn        4.667612    0.435414   (3.8E-05)
     17       1    up        4.672077    0.429935   (4.4E-05)
     17       8    up        4.736627    0.353230   (4.8E-05)
     18       8    up        4.739616    0.349824   (6.8E-05)
     18       1    up        4.766876    0.319490   (3.3E-05)
     19       1    up        4.796381    0.288303   (2.5E-05)
     19       3    up        4.927842    0.173511   (3.7E-05)
     15       2    dn        4.952971    0.156225   (3.8E-05)
     19       8    up        5.032805    0.110489   (9.8E-05)
     20       8    up        5.062588    0.096680   (2.2E-04)
     13       8    dn        5.119512    0.074516   (5.5E-05)
     14       8    dn        5.172266    0.058246   (5.5E-05)
     15       3    dn        5.199712    0.051159   (3.8E-04)
     15       6    dn        5.250253    0.040194   (2.5E-04)
     16       6    dn        5.313372    0.029638   (9.2E-05)
     16       3    dn        5.381268    0.021288   (1.8E-04)
     15       7    dn        5.514007    0.011077   (1.5E-04)

  [output of 54 eigenvalues skipped: maximum error = 1.1E-03]

     20       4    up       11.152111    0.000000   (1.0E-02)
     20       4    dn       12.277505    0.000000   (4.5E-03)
     19      10    up       12.710441    0.000000   (1.8E-02)
     20      10    up       12.833354    0.000000   (1.1E-02)
     19      10    dn       13.807219    0.000000   (5.6E-03)
     20       1    up       13.821960    0.000000   (1.3E-03)
     20      10    dn       13.901329    0.000000   (2.0E-03)
     20       1    dn       14.320719    0.000000   (2.6E-03)

Density of states:

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

Fermi energy =     4.615653 eV
Total Magnetic Moment:
 mz =   4.434832
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       2.224409
   2        Fe       0.522365

Elapsed time for SCF step    19:         27.13
**********************************************************************



*********************** SCF CYCLE ITER #   20 ************************
 etot  = -6.43728649E+03 abs_ev   =  6.89E-02 rel_ev   =  8.02E-05
 ediff =       -6.60E-03 abs_dens =  1.04E-02 rel_dens =  3.25E-04
Matrix vector products:   9814
Converged eigenvectors:     55

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.588262    1.000000   (9.5E-07)
      1       2    up      -82.567978    1.000000   (7.7E-07)
      1       3    up      -82.553027    1.000000   (8.9E-07)
      1       4    up      -82.541854    1.000000   (8.1E-07)
      1       5    up      -82.527200    1.000000   (5.8E-07)
      1       6    up      -82.524844    1.000000   (8.6E-07)
      1       7    up      -82.522528    1.000000   (5.5E-07)
      1       8    up      -82.522488    1.000000   (6.4E-07)

  [output of 313 eigenvalues skipped: maximum error = 2.6E-04]

     14       2    dn        4.668773    0.431638   (2.6E-05)
     17       1    up        4.668799    0.431606   (1.9E-05)
     17       8    up        4.736818    0.350830   (4.5E-05)
     18       8    up        4.738198    0.349260   (7.7E-05)
     18       1    up        4.761499    0.323267   (1.8E-05)
     19       1    up        4.791855    0.290990   (5.4E-05)
     19       3    up        4.923362    0.175359   (9.0E-06)
     15       2    dn        4.956930    0.152393   (3.8E-05)
     19       8    up        5.027328    0.112252   (1.2E-04)
     20       8    up        5.058037    0.097837   (2.0E-05)
     13       8    dn        5.119397    0.073898   (4.3E-05)
     14       8    dn        5.173213    0.057467   (4.0E-05)
     15       3    dn        5.203266    0.049848   (4.0E-05)
     15       6    dn        5.252513    0.039397   (2.8E-05)
     16       6    dn        5.317724    0.028751   (5.1E-05)
     16       3    dn        5.384337    0.020775   (8.1E-05)
     15       7    dn        5.518084    0.010753   (1.1E-04)

  [output of 54 eigenvalues skipped: maximum error = 3.1E-04]

     20       4    up       11.148619    0.000000   (4.9E-03)
     20       4    dn       12.277033    0.000000   (1.4E-02)
     19      10    up       12.707020    0.000000   (7.7E-03)
     20      10    up       12.830307    0.000000   (1.3E-02)
     19      10    dn       13.806769    0.000000   (2.8E-03)
     20       1    up       13.820499    0.000000   (5.9E-03)
     20      10    dn       13.901342    0.000000   (6.6E-03)
     20       1    dn       14.320104    0.000000   (2.2E-03)

Density of states:

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

Fermi energy =     4.613739 eV
Total Magnetic Moment:
 mz =   4.443624
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       2.230598
   2        Fe       0.522886

Elapsed time for SCF step    20:         25.36
**********************************************************************



*********************** SCF CYCLE ITER #   21 ************************
 etot  = -6.43729577E+03 abs_ev   =  3.78E-03 rel_ev   =  4.40E-06
 ediff =       -3.41E-04 abs_dens =  6.18E-03 rel_dens =  1.93E-04
Matrix vector products:   9481
Converged eigenvectors:     63

#  State  KPoint  Spin  Eigenvalue [eV]  Occupation    Error
      1       1    up      -82.589907    1.000000   (8.1E-07)
      1       2    up      -82.569575    1.000000   (8.8E-07)
      1       3    up      -82.554554    1.000000   (9.5E-07)
      1       4    up      -82.543287    1.000000   (8.4E-07)
      1       5    up      -82.527429    1.000000   (8.7E-07)
      1       6    up      -82.525074    1.000000   (9.1E-07)
      1       7    up      -82.522758    1.000000   (6.5E-07)
      1       8    up      -82.522717    1.000000   (6.2E-07)

  [output of 313 eigenvalues skipped: maximum error = 1.3E-04]

     17       1    up        4.668606    0.431519   (5.3E-06)
     14       2    dn        4.670665    0.428996   (9.0E-06)
     17       8    up        4.736981    0.350344   (2.0E-05)
     18       8    up        4.737689    0.349538   (6.7E-05)
     18       1    up        4.758615    0.326139   (8.8E-06)
     19       1    up        4.790440    0.292179   (1.9E-05)
     19       3    up        4.922058    0.176112   (8.7E-06)
     15       2    dn        4.959033    0.150871   (7.0E-06)
     19       8    up        5.024366    0.113603   (5.2E-05)
     20       8    up        5.056706    0.098309   (1.6E-05)
     13       8    dn        5.119314    0.073837   (3.4E-05)
     14       8    dn        5.173599    0.057291   (4.0E-05)
     15       3    dn        5.205201    0.049330   (1.9E-05)
     15       6    dn        5.254179    0.039034   (2.8E-05)
     16       6    dn        5.320001    0.028398   (4.7E-05)
     16       3    dn        5.386321    0.020548   (1.0E-04)
     15       7    dn        5.520686    0.010602   (3.3E-05)

  [output of 54 eigenvalues skipped: maximum error = 2.3E-04]

     20       4    up       11.144624    0.000000   (5.7E-03)
     20       4    dn       12.275501    0.000000   (1.0E-02)
     19      10    up       12.704374    0.000000   (4.8E-03)
     20      10    up       12.827910    0.000000   (4.7E-03)
     19      10    dn       13.807225    0.000000   (1.7E-03)
     20       1    up       13.819740    0.000000   (2.5E-03)
     20      10    dn       13.902024    0.000000   (5.8E-03)
     20       1    dn       14.319042    0.000000   (3.5E-03)

Density of states:

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

Fermi energy =     4.613475 eV
Total Magnetic Moment:
 mz =   4.448249
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       2.235044
   2        Fe       0.522931

Elapsed time for SCF step    21:         21.47
**********************************************************************

Info: SCF converged in   21 iterations

Info: Writing output to static/

             Calculation ended on 2016/07/13 at 14:25:30

                        Walltime:  07m 46.772s

Octopus emitted 6 warnings.

Octopus used 2 experimental features:

  Since you used one or more experimental features, results are likely
  wrong and should not  be considered as valid scientific data.  Check

  http://www.tddft.org/programs/octopus/experimental_features

  or contact the octopus developers for details.

