    <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>
                                ___
                             .-'   `'.
                            /         \
                            |         ;
                            |         |           ___.--,
                   _.._     |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 23:20:20


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

Input: [SpinComponents = unpolarized]

******************************* 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 'Si'
    type             : pseudopotential
    file             : '/opt/octopus/share/octopus/pseudopotentials/PSF/Si.psf'
    file format      : PSF
    valence charge   : 4.0
    atomic number    :  14
    form on file     : semilocal
    orbital origin   : calculated
    lmax             : 2
    llocal           : 0
    projectors per l : 1
    total projectors : 2
    application form : kleinman-bylander
    orbitals         : 16
    bound orbitals   :  4

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


***************************** Symmetries *****************************
Space group No.  227
International: Fd-3m
Schoenflies: Oh^7
Info: The system has    24 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 :     0   1  -1     1   0  -1     0   0  -1      0.000000    0.000000    0.000000
    3 :    -1   0   0    -1   0   1    -1   1   0      0.000000    0.000000    0.000000
    4 :     0  -1   1     0  -1   0     1  -1   0      0.000000    0.000000    0.000000
    5 :     0   1   0     0   0   1     1   0   0      0.000000    0.000000    0.000000
    6 :    -1   0   1    -1   1   0    -1   0   0      0.000000    0.000000    0.000000
    7 :     0  -1   0     1  -1   0     0  -1   1      0.000000    0.000000    0.000000
    8 :     1   0  -1     0   0  -1     0   1  -1      0.000000    0.000000    0.000000
    9 :     0   0   1     1   0   0     0   1   0      0.000000    0.000000    0.000000
   10 :     1  -1   0     0  -1   1     0  -1   0      0.000000    0.000000    0.000000
   11 :     0   0  -1     0   1  -1     1   0  -1      0.000000    0.000000    0.000000
   12 :    -1   1   0    -1   0   0    -1   0   1      0.000000    0.000000    0.000000
   13 :    -1   0   1    -1   0   0    -1   1   0      0.000000    0.000000    0.000000
   14 :     0  -1   0     0  -1   1     1  -1   0      0.000000    0.000000    0.000000
   15 :     0   1   0     1   0   0     0   0   1      0.000000    0.000000    0.000000
   16 :     1   0  -1     0   1  -1     0   0  -1      0.000000    0.000000    0.000000
   17 :     1  -1   0     0  -1   0     0  -1   1      0.000000    0.000000    0.000000
   18 :     0   0  -1     1   0  -1     0   1  -1      0.000000    0.000000    0.000000
   19 :     0   0   1     0   1   0     1   0   0      0.000000    0.000000    0.000000
   20 :    -1   1   0    -1   0   1    -1   0   0      0.000000    0.000000    0.000000
   21 :     0   1  -1     0   0  -1     1   0  -1      0.000000    0.000000    0.000000
   22 :    -1   0   0    -1   1   0    -1   0   1      0.000000    0.000000    0.000000
   23 :     1   0   0     0   0   1     0   1   0      0.000000    0.000000    0.000000
   24 :     0  -1   1     1  -1   0     0  -1   0      0.000000    0.000000    0.000000
Info: The system also has    24 nonsymmorphic symmetries (not used for electrons).
    1 :     1   0  -1     1   0   0     1  -1   0      0.250000    0.250000    0.250000
    2 :     0   1   0     0   1  -1    -1   1   0      0.250000    0.250000    0.250000
    3 :     0  -1   0    -1   0   0     0   0  -1      0.250000    0.250000    0.250000
    4 :    -1   0   1     0  -1   1     0   0   1      0.250000    0.250000    0.250000
    5 :    -1   1   0     0   1   0     0   1  -1      0.250000    0.250000    0.250000
    6 :     0   0   1    -1   0   1     0  -1   1      0.250000    0.250000    0.250000
    7 :     0   0  -1     0  -1   0    -1   0   0      0.250000    0.250000    0.250000
    8 :     1  -1   0     1   0  -1     1   0   0      0.250000    0.250000    0.250000
    9 :     0  -1   1     0   0   1    -1   0   1      0.250000    0.250000    0.250000
   10 :     1   0   0     1  -1   0     1   0  -1      0.250000    0.250000    0.250000
   11 :    -1   0   0     0   0  -1     0  -1   0      0.250000    0.250000    0.250000
   12 :     0   1  -1    -1   1   0     0   1   0      0.250000    0.250000    0.250000
   13 :    -1   0   0     0  -1   0     0   0  -1      0.250000    0.250000    0.250000
   14 :     0  -1   1    -1   0   1     0   0   1      0.250000    0.250000    0.250000
   15 :     1   0   0     1   0  -1     1  -1   0      0.250000    0.250000    0.250000
   16 :     0   1  -1     0   1   0    -1   1   0      0.250000    0.250000    0.250000
   17 :     0  -1   0     0   0  -1    -1   0   0      0.250000    0.250000    0.250000
   18 :     1   0  -1     1  -1   0     1   0   0      0.250000    0.250000    0.250000
   19 :     0   1   0    -1   1   0     0   1  -1      0.250000    0.250000    0.250000
   20 :    -1   0   1     0   0   1     0  -1   1      0.250000    0.250000    0.250000
   21 :     0   0  -1    -1   0   0     0  -1   0      0.250000    0.250000    0.250000
   22 :    -1   1   0     0   1  -1     0   1   0      0.250000    0.250000    0.250000
   23 :     0   0   1     0  -1   1    -1   0   1      0.250000    0.250000    0.250000
   24 :     1  -1   0     1   0   0     1   0  -1      0.250000    0.250000    0.250000
**********************************************************************

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

****************************** Lattice *******************************
  Lattice Vectors [b]
    0.000000    5.090000    5.090000
    5.090000    0.000000    5.090000
    5.090000    5.090000    0.000000
  Cell volume =           263.7445 [b^3]
  Reciprocal-Lattice Vectors [b^-1]
   -0.617209    0.617209    0.617209
    0.617209   -0.617209    0.617209
    0.617209    0.617209   -0.617209
  Cell angles [degree]
    alpha =   60.000
    beta  =   60.000
    gamma =   60.000
**********************************************************************


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

    s1  =  0.50  0.50  0.50

    s2  =  0.50  0.00  0.00

    s3  =  0.00  0.50  0.00

    s4  =  0.00  0.00  0.50

   index |      weight  |             coordinates              |
       1 |     0.031250 |    0.250000    0.000000    0.000000  |
       2 |     0.031250 |    0.000000    0.250000    0.000000  |
       3 |     0.031250 |    0.000000    0.000000    0.250000  |
       4 |     0.031250 |   -0.250000    0.000000    0.000000  |
       5 |     0.031250 |    0.000000   -0.250000    0.000000  |
       6 |     0.031250 |    0.000000    0.000000   -0.250000  |
       7 |     0.031250 |    0.250000    0.250000    0.250000  |
       8 |     0.031250 |   -0.250000    0.250000    0.250000  |
       9 |     0.031250 |    0.250000   -0.250000    0.250000  |
      10 |     0.031250 |    0.250000    0.250000   -0.250000  |
      11 |     0.031250 |   -0.250000   -0.250000    0.250000  |
      12 |     0.031250 |   -0.250000    0.250000   -0.250000  |
      13 |     0.031250 |    0.250000   -0.250000   -0.250000  |
      14 |     0.031250 |   -0.250000   -0.250000   -0.250000  |
      15 |     0.031250 |    0.500000    0.250000    0.000000  |
      16 |     0.031250 |    0.250000    0.500000    0.000000  |
      17 |     0.031250 |    0.500000    0.000000    0.250000  |
      18 |     0.031250 |    0.000000    0.500000    0.250000  |
      19 |     0.031250 |    0.250000    0.000000    0.500000  |
      20 |     0.031250 |   -0.250000    0.500000    0.000000  |
      21 |     0.031250 |    0.000000    0.250000    0.500000  |
      22 |     0.031250 |    0.500000   -0.250000    0.000000  |
      23 |     0.031250 |   -0.250000    0.000000    0.500000  |
      24 |     0.031250 |    0.500000    0.000000   -0.250000  |
      25 |     0.031250 |    0.000000   -0.250000    0.500000  |
      26 |     0.031250 |    0.000000    0.500000   -0.250000  |
      27 |     0.031250 |    0.500000    0.500000    0.250000  |
      28 |     0.031250 |    0.500000    0.250000    0.500000  |
      29 |     0.031250 |    0.250000    0.500000    0.500000  |
      30 |     0.031250 |   -0.250000    0.500000    0.500000  |
      31 |     0.031250 |    0.500000   -0.250000    0.500000  |
      32 |     0.031250 |    0.500000    0.500000   -0.250000  |
      33 |     0.000000 |    0.500000    0.000000    0.000000  |
      34 |     0.000000 |    0.450000   -0.000000   -0.000000  |
      35 |     0.000000 |    0.400000   -0.000000   -0.000000  |
      36 |     0.000000 |    0.350000    0.000000    0.000000  |
      37 |     0.000000 |    0.300000    0.000000    0.000000  |
      38 |     0.000000 |    0.250000    0.000000    0.000000  |
      39 |     0.000000 |    0.200000   -0.000000   -0.000000  |
      40 |     0.000000 |    0.150000    0.000000    0.000000  |
      41 |     0.000000 |    0.100000   -0.000000   -0.000000  |
      42 |     0.000000 |    0.050000   -0.000000   -0.000000  |
      43 |     0.000000 |    0.000000    0.000000    0.000000  |
      44 |     0.000000 |    0.000000    0.050000    0.050000  |
      45 |     0.000000 |    0.000000    0.100000    0.100000  |
      46 |     0.000000 |    0.000000    0.150000    0.150000  |
      47 |     0.000000 |    0.000000    0.200000    0.200000  |
      48 |     0.000000 |    0.000000    0.250000    0.250000  |
      49 |     0.000000 |    0.000000    0.300000    0.300000  |
      50 |     0.000000 |    0.000000    0.350000    0.350000  |
      51 |     0.000000 |    0.000000    0.400000    0.400000  |
      52 |     0.000000 |    0.000000    0.450000    0.450000  |
      53 |     0.000000 |    0.000000    0.500000    0.500000  |
      54 |     0.000000 |    0.066667    0.533333    0.533333  |
      55 |     0.000000 |    0.133333    0.566667    0.566667  |
      56 |     0.000000 |    0.200000    0.600000    0.600000  |
      57 |     0.000000 |    0.266667    0.633333    0.633333  |
      58 |     0.000000 |    0.333333    0.666667    0.666667  |
      59 |     0.000000 |    0.400000    0.700000    0.700000  |
      60 |     0.000000 |    0.466667    0.733333    0.733333  |
      61 |     0.000000 |    0.533333    0.766667    0.766667  |
      62 |     0.000000 |    0.600000    0.800000    0.800000  |
      63 |     0.000000 |    0.666667    0.833333    0.833333  |
      64 |     0.000000 |    0.733333    0.866667    0.866667  |
      65 |     0.000000 |    0.800000    0.900000    0.900000  |
      66 |     0.000000 |    0.866667    0.933333    0.933333  |
      67 |     0.000000 |    0.933333    0.966667    0.966667  |
      68 |     0.000000 |    1.000000    1.000000    1.000000  |

Input: [SmearingFunction = semiconducting]
Input: [SymmetrizeDensity = no]

******************************* States *******************************
Total electronic charge  =        8.000
Number of states         =       12
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 (          68)
Info: Octopus will waste at least  0.00% of computer time.
**********************************************************************

Info: Parallelization in k-points
Info: Node in group    0 will manage     17 k-points:     1 -     17
Info: Node in group    1 will manage     17 k-points:    18 -     34
Info: Node in group    2 will manage     17 k-points:    35 -     51
Info: Node in group    3 will manage     17 k-points:    52 -     68
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] = (   7.198,   7.198,   7.198)
Main mesh:
  Spacing [b] = ( 0.514, 0.514, 0.514)    volume/point [b^3] =      0.09612
  # inner mesh =       2744
  # total mesh =       9192
  Grid Cutoff [H] =    18.666387    Grid Cutoff [Ry] =    37.332774
**********************************************************************

Info: states-block size = 0.3 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
    Slater exchange (LDA)
    [1] P. A. M. Dirac.,  Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)
    [2] F. Bloch.,  Z. Phys. 57, 545 (1929)
  Correlation
    Perdew & Zunger (Modified) (LDA)
    [1] J. P. Perdew and A. Zunger.,  Phys. Rev. B 23, 5048 (1981)

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


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

Info: FFT grid dimensions       = 14 x 14 x 14
      Total grid size           = 2744 (      0.0 MiB )
Input: [FilterPotentials = filter_TS]
Info: Pseudopotential for Si
  Radii for localized parts:
    local part     =  2.9 b
    non-local part =  2.6 b
    orbitals       = 10.8 b

Input: [RelativisticCorrection = non_relativistic]
Input: [DFTULevel = dft_u_acbn0]

******************************* DFT+U ********************************
Input: [DFTUDoubleCounting = dft_u_fll]
Input: [DFTUPoissonSolver = dft_u_poisson_fft]
Input: [ACBN0Screening = 1.000]
Input: [ACBN0RotationallyInvariant = yes]
Input: [ACBN0IntersiteInteraction = yes]

Method:
  [1] Tancogne-Dejean, and Rubio, Phys. Rev. B 102, 155117 (2020)
Implementation:
  [1] Tancogne-Dejean, Oliveira, and Rubio, Phys. Rev. B 69, 245133 (2017)

Input: [AOTruncation = ao_full]
Input: [AOThreshold = 0.1000E-01]
Input: [AONormalize = yes]
Input: [AOSubmesh = no]
Input: [AOLoewdin = yes]
Input: [AOCombineJOrbitals = no]
Building the DFT+U localized orbital basis.
 Orbitals are build on their own submesh
Found   4 orbital sets.
Orbital set  1 has a value of U of  0.00000 Ha.
It contains  1 orbitals.
The radius is  5.78000 Bohr,  with   8391 grid points.
Orbital set  2 has a value of U of  0.00000 Ha.
It contains  3 orbitals.
The radius is  7.34000 Bohr,  with  17309 grid points.
Orbital set  3 has a value of U of  0.00000 Ha.
It contains  1 orbitals.
The radius is  5.78000 Bohr,  with   8440 grid points.
Orbital set  4 has a value of U of  0.00000 Ha.
It contains  3 orbitals.
The radius is  7.34000 Bohr,  with  17148 grid points.
Info: Parallelization in orbsets
Info: Node in group    0 will manage      1 orbsets:     1 -      1
Info: Node in group    1 will manage      1 orbsets:     2 -      2
Info: Node in group    2 will manage      1 orbsets:     3 -      3
Info: Node in group    3 will manage      1 orbsets:     4 -      4
**********************************************************************

Input: [MagneticConstrain = 0]

****************** Approximate memory requirements *******************
Mesh
  global  :       0.1 MiB
  local   :       0.3 MiB
  total   :       0.4 MiB

States
  real    :      57.2 MiB (par_kpoints + par_states + par_domains)
  complex :     114.5 MiB (par_kpoints + par_states + par_domains)

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

Info: Generating external potential

******************** Intersite Coulomb integrals *********************
Intersite interaction will be computed for   9 neighboring atoms.
Info: Parallelization in orbs
Info: Node in group    0 will manage      3 orbs:     1 -      3
Info: Node in group    1 will manage      2 orbs:     4 -      5
Info: Node in group    2 will manage      2 orbs:     6 -      7
Info: Node in group    3 will manage      2 orbs:     8 -      9
Neighbor   1 is located at  0.000 Bohr and has   17309 grid points.
Info: FFT grid dimensions       = 69 x 69 x 69
      Total grid size           = 328509 (      2.5 MiB )
      Inefficient FFT grid. A better grid would be: 70 70 70
Info: Poisson Cutoff Radius     =  14.5 b
Neighbor   2 is located at  4.408 Bohr and has   13006 grid points.
Info: FFT grid dimensions       = 93 x 65 x 65
      Total grid size           = 392925 (      3.0 MiB )
      Inefficient FFT grid. A better grid would be: 96 70 70
Info: Poisson Cutoff Radius     =  13.6 b
Neighbor   3 is located at  4.408 Bohr and has   13006 grid points.
Info: FFT grid dimensions       = 65 x 93 x 65
      Total grid size           = 392925 (      3.0 MiB )
      Inefficient FFT grid. A better grid would be: 70 96 70
Info: Poisson Cutoff Radius     =  13.6 b
**********************************************************************


******************** Intersite Coulomb integrals *********************
Intersite interaction will be computed for   9 neighboring atoms.
Info: Parallelization in orbs
Info: Node in group    0 will manage      3 orbs:     1 -      3
Info: Node in group    1 will manage      2 orbs:     4 -      5
Info: Node in group    2 will manage      2 orbs:     6 -      7
Info: Node in group    3 will manage      2 orbs:     8 -      9
Neighbor   1 is located at  0.000 Bohr and has   17309 grid points.
Info: FFT grid dimensions       = 69 x 69 x 69
      Total grid size           = 328509 (      2.5 MiB )
      Inefficient FFT grid. A better grid would be: 70 70 70
Info: Poisson Cutoff Radius     =  14.5 b
Neighbor   2 is located at  4.408 Bohr and has   19733 grid points.
Info: FFT grid dimensions       = 109 x 81 x 81
      Total grid size           = 715149 (      5.5 MiB )
      Inefficient FFT grid. A better grid would be: 112 84 84
Info: Poisson Cutoff Radius     =  17.0 b
Neighbor   3 is located at  4.408 Bohr and has   19733 grid points.
Info: FFT grid dimensions       = 81 x 109 x 81
      Total grid size           = 715149 (      5.5 MiB )
      Inefficient FFT grid. A better grid would be: 84 112 84
Info: Poisson Cutoff Radius     =  17.0 b
**********************************************************************


******************** Intersite Coulomb integrals *********************
Intersite interaction will be computed for   9 neighboring atoms.
Info: Parallelization in orbs
Info: Node in group    0 will manage      3 orbs:     1 -      3
Info: Node in group    1 will manage      2 orbs:     4 -      5
Info: Node in group    2 will manage      2 orbs:     6 -      7
Info: Node in group    3 will manage      2 orbs:     8 -      9
Neighbor   1 is located at  4.408 Bohr and has   13006 grid points.
Info: FFT grid dimensions       = 69 x 69 x 69
      Total grid size           = 328509 (      2.5 MiB )
      Inefficient FFT grid. A better grid would be: 70 70 70
Info: Poisson Cutoff Radius     =  14.5 b
Neighbor   2 is located at  4.408 Bohr and has   13006 grid points.
Info: FFT grid dimensions       = 69 x 69 x 97
      Total grid size           = 461817 (      3.5 MiB )
      Inefficient FFT grid. A better grid would be: 70 70 98
Info: Poisson Cutoff Radius     =  14.5 b
Neighbor   3 is located at  4.408 Bohr and has   13006 grid points.
Info: FFT grid dimensions       = 69 x 97 x 69
      Total grid size           = 461817 (      3.5 MiB )
      Inefficient FFT grid. A better grid would be: 70 98 70
Info: Poisson Cutoff Radius     =  14.5 b
**********************************************************************


******************** Intersite Coulomb integrals *********************
Intersite interaction will be computed for   9 neighboring atoms.
Info: Parallelization in orbs
Info: Node in group    0 will manage      3 orbs:     1 -      3
Info: Node in group    1 will manage      2 orbs:     4 -      5
Info: Node in group    2 will manage      2 orbs:     6 -      7
Info: Node in group    3 will manage      2 orbs:     8 -      9
Neighbor   1 is located at  4.408 Bohr and has   19577 grid points.
Info: FFT grid dimensions       = 81 x 81 x 81
      Total grid size           = 531441 (      4.1 MiB )
      Inefficient FFT grid. A better grid would be: 84 84 84
Info: Poisson Cutoff Radius     =  17.0 b
Neighbor   2 is located at  4.408 Bohr and has   19577 grid points.
Info: FFT grid dimensions       = 81 x 81 x 109
      Total grid size           = 715149 (      5.5 MiB )
      Inefficient FFT grid. A better grid would be: 84 84 112
Info: Poisson Cutoff Radius     =  17.0 b
Neighbor   3 is located at  4.408 Bohr and has   19577 grid points.
Info: FFT grid dimensions       = 81 x 109 x 81
      Total grid size           = 715149 (      5.5 MiB )
      Inefficient FFT grid. A better grid would be: 84 112 84
Info: Poisson Cutoff Radius     =  17.0 b
**********************************************************************

Computing the Coulomb integrals of the localized basis.
ETA: .Info: FFT grid dimensions       = 53 x 53 x 53
      Total grid size           = 148877 (      1.1 MiB )
      Inefficient FFT grid. A better grid would be: 54 54 54
Info: Poisson Cutoff Radius     =  11.1 b
......1......2.......3......4......5.......6......7.......8......9......0
      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
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]
Info: Unnormalized total charge =      8.006197
Info: Renormalized total charge =      8.000000
Info: Setting up Hamiltonian.
Info: Performing initial LCAO calculation with      8 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 = (  0.250000,  0.000000,  0.000000)
   1   --    -0.261842       2.000000
   2   --     0.048486       2.000000
   3   --     0.162287       2.000000
   4   --     0.162296       2.000000
   5   --     0.309502       1.333333
   6   --     0.328995       0.000000
   7   --     0.328999       0.000000
   8   --     0.454240       0.000000
#k =       2, k = (  0.000000,  0.250000,  0.000000)
   1   --    -0.261842       2.000000
   2   --     0.048486       2.000000
   3   --     0.162287       2.000000
   4   --     0.162296       2.000000
   5   --     0.309502       1.333333
   6   --     0.328995       0.000000
   7   --     0.328999       0.000000
   8   --     0.454240       0.000000
#k =       3, k = (  0.000000,  0.000000,  0.250000)
   1   --    -0.261842       2.000000
   2   --     0.048486       2.000000
   3   --     0.162287       2.000000
   4   --     0.162296       2.000000
   5   --     0.309502       1.333333
   6   --     0.328995       0.000000
   7   --     0.328999       0.000000
   8   --     0.454240       0.000000
#k =       4, k = ( -0.250000,  0.000000,  0.000000)
   1   --    -0.261842       2.000000
   2   --     0.048486       2.000000
   3   --     0.162287       2.000000
   4   --     0.162296       2.000000
   5   --     0.309502       1.333333
   6   --     0.328995       0.000000
   7   --     0.328999       0.000000
   8   --     0.454240       0.000000
#k =       5, k = (  0.000000, -0.250000,  0.000000)
   1   --    -0.261842       2.000000
   2   --     0.048486       2.000000
   3   --     0.162287       2.000000
   4   --     0.162296       2.000000
   5   --     0.309502       1.333333
   6   --     0.328995       0.000000
   7   --     0.328999       0.000000
   8   --     0.454240       0.000000
#k =       6, k = (  0.000000,  0.000000, -0.250000)
   1   --    -0.261842       2.000000
   2   --     0.048486       2.000000
   3   --     0.162287       2.000000
   4   --     0.162296       2.000000
   5   --     0.309502       1.333333
   6   --     0.328995       0.000000
   7   --     0.328999       0.000000
   8   --     0.454240       0.000000
#k =       7, k = (  0.250000,  0.250000,  0.250000)
   1   --    -0.261843       2.000000
   2   --     0.048495       2.000000
   3   --     0.162287       2.000000
   4   --     0.162287       2.000000
   5   --     0.309497       2.000000
   6   --     0.328995       0.000000
   7   --     0.328995       0.000000
   8   --     0.454248       0.000000
#k =       8, k = ( -0.250000,  0.250000,  0.250000)
   1   --    -0.172270       2.000000
   2   --    -0.001399       2.000000
   3   --     0.134553       2.000000
   4   --     0.192430       2.000000
   5   --     0.387504       0.000000
   6   --     0.481312       0.000000
   7   --     0.529008       0.000000
   8   --     0.679485       0.000000
#k =       9, k = (  0.250000, -0.250000,  0.250000)
   1   --    -0.172270       2.000000
   2   --    -0.001399       2.000000
   3   --     0.134553       2.000000
   4   --     0.192430       2.000000
   5   --     0.387504       0.000000
   6   --     0.481312       0.000000
   7   --     0.529008       0.000000
   8   --     0.679485       0.000000
#k =      10, k = (  0.250000,  0.250000, -0.250000)
   1   --    -0.172270       2.000000
   2   --    -0.001399       2.000000
   3   --     0.134553       2.000000
   4   --     0.192430       2.000000
   5   --     0.387504       0.000000
   6   --     0.481312       0.000000
   7   --     0.529008       0.000000
   8   --     0.679485       0.000000
#k =      11, k = ( -0.250000, -0.250000,  0.250000)
   1   --    -0.172270       2.000000
   2   --    -0.001399       2.000000
   3   --     0.134553       2.000000
   4   --     0.192430       2.000000
   5   --     0.387504       0.000000
   6   --     0.481312       0.000000
   7   --     0.529008       0.000000
   8   --     0.679485       0.000000
#k =      12, k = ( -0.250000,  0.250000, -0.250000)
   1   --    -0.172270       2.000000
   2   --    -0.001399       2.000000
   3   --     0.134553       2.000000
   4   --     0.192430       2.000000
   5   --     0.387504       0.000000
   6   --     0.481312       0.000000
   7   --     0.529008       0.000000
   8   --     0.679485       0.000000
#k =      13, k = (  0.250000, -0.250000, -0.250000)
   1   --    -0.172270       2.000000
   2   --    -0.001399       2.000000
   3   --     0.134553       2.000000
   4   --     0.192430       2.000000
   5   --     0.387504       0.000000
   6   --     0.481312       0.000000
   7   --     0.529008       0.000000
   8   --     0.679485       0.000000
#k =      14, k = ( -0.250000, -0.250000, -0.250000)
   1   --    -0.261843       2.000000
   2   --     0.048495       2.000000
   3   --     0.162287       2.000000
   4   --     0.162287       2.000000
   5   --     0.309497       2.000000
   6   --     0.328995       0.000000
   7   --     0.328995       0.000000
   8   --     0.454248       0.000000
#k =      15, k = (  0.500000,  0.250000,  0.000000)
   1   --    -0.172270       2.000000
   2   --    -0.001397       2.000000
   3   --     0.134558       2.000000
   4   --     0.192424       2.000000
   5   --     0.387501       0.000000
   6   --     0.481309       0.000000
   7   --     0.529012       0.000000
   8   --     0.679487       0.000000
#k =      16, k = (  0.250000,  0.500000,  0.000000)
   1   --    -0.172270       2.000000
   2   --    -0.001397       2.000000
   3   --     0.134558       2.000000
   4   --     0.192424       2.000000
   5   --     0.387501       0.000000
   6   --     0.481309       0.000000
   7   --     0.529012       0.000000
   8   --     0.679487       0.000000
#k =      17, k = (  0.500000,  0.000000,  0.250000)
   1   --    -0.172270       2.000000
   2   --    -0.001397       2.000000
   3   --     0.134558       2.000000
   4   --     0.192424       2.000000
   5   --     0.387501       0.000000
   6   --     0.481309       0.000000
   7   --     0.529012       0.000000
   8   --     0.679487       0.000000
#k =      18, k = (  0.000000,  0.500000,  0.250000)
   1   --    -0.172270       2.000000
   2   --    -0.001397       2.000000
   3   --     0.134558       2.000000
   4   --     0.192424       2.000000
   5   --     0.387501       0.000000
   6   --     0.481309       0.000000
   7   --     0.529012       0.000000
   8   --     0.679487       0.000000
#k =      19, k = (  0.250000,  0.000000,  0.500000)
   1   --    -0.172270       2.000000
   2   --    -0.001397       2.000000
   3   --     0.134558       2.000000
   4   --     0.192424       2.000000
   5   --     0.387501       0.000000
   6   --     0.481309       0.000000
   7   --     0.529012       0.000000
   8   --     0.679487       0.000000
#k =      20, k = ( -0.250000,  0.500000,  0.000000)
   1   --    -0.090035       2.000000
   2   --    -0.037718       2.000000
   3   --     0.164219       2.000000
   4   --     0.334653       0.000000
   5   --     0.486657       0.000000
   6   --     0.501545       0.000000
   7   --     0.677590       0.000000
   8   --     0.895148       0.000000
#k =      21, k = (  0.000000,  0.250000,  0.500000)
   1   --    -0.172270       2.000000
   2   --    -0.001397       2.000000
   3   --     0.134558       2.000000
   4   --     0.192424       2.000000
   5   --     0.387501       0.000000
   6   --     0.481309       0.000000
   7   --     0.529012       0.000000
   8   --     0.679487       0.000000
#k =      22, k = (  0.500000, -0.250000,  0.000000)
   1   --    -0.090035       2.000000
   2   --    -0.037718       2.000000
   3   --     0.164219       2.000000
   4   --     0.334653       0.000000
   5   --     0.486657       0.000000
   6   --     0.501545       0.000000
   7   --     0.677590       0.000000
   8   --     0.895148       0.000000
#k =      23, k = ( -0.250000,  0.000000,  0.500000)
   1   --    -0.090035       2.000000
   2   --    -0.037718       2.000000
   3   --     0.164219       2.000000
   4   --     0.334653       0.000000
   5   --     0.486657       0.000000
   6   --     0.501545       0.000000
   7   --     0.677590       0.000000
   8   --     0.895148       0.000000
#k =      24, k = (  0.500000,  0.000000, -0.250000)
   1   --    -0.090035       2.000000
   2   --    -0.037718       2.000000
   3   --     0.164219       2.000000
   4   --     0.334653       0.000000
   5   --     0.486657       0.000000
   6   --     0.501545       0.000000
   7   --     0.677590       0.000000
   8   --     0.895148       0.000000
#k =      25, k = (  0.000000, -0.250000,  0.500000)
   1   --    -0.090035       2.000000
   2   --    -0.037718       2.000000
   3   --     0.164219       2.000000
   4   --     0.334653       0.000000
   5   --     0.486657       0.000000
   6   --     0.501545       0.000000
   7   --     0.677590       0.000000
   8   --     0.895148       0.000000
#k =      26, k = (  0.000000,  0.500000, -0.250000)
   1   --    -0.090035       2.000000
   2   --    -0.037718       2.000000
   3   --     0.164219       2.000000
   4   --     0.334653       0.000000
   5   --     0.486657       0.000000
   6   --     0.501545       0.000000
   7   --     0.677590       0.000000
   8   --     0.895148       0.000000
#k =      27, k = (  0.500000,  0.500000,  0.250000)
   1   --    -0.172271       2.000000
   2   --    -0.001388       2.000000
   3   --     0.134553       2.000000
   4   --     0.192422       2.000000
   5   --     0.387501       0.000000
   6   --     0.481306       0.000000
   7   --     0.529008       0.000000
   8   --     0.679493       0.000000
#k =      28, k = (  0.500000,  0.250000,  0.500000)
   1   --    -0.172271       2.000000
   2   --    -0.001388       2.000000
   3   --     0.134553       2.000000
   4   --     0.192422       2.000000
   5   --     0.387501       0.000000
   6   --     0.481306       0.000000
   7   --     0.529008       0.000000
   8   --     0.679493       0.000000
#k =      29, k = (  0.250000,  0.500000,  0.500000)
   1   --    -0.172271       2.000000
   2   --    -0.001388       2.000000
   3   --     0.134553       2.000000
   4   --     0.192422       2.000000
   5   --     0.387501       0.000000
   6   --     0.481306       0.000000
   7   --     0.529008       0.000000
   8   --     0.679493       0.000000
#k =      30, k = ( -0.250000,  0.500000,  0.500000)
   1   --     0.002109       2.000000
   2   --     0.034165       2.000000
   3   --     0.183405       2.000000
   4   --     0.243342       2.000000
   5   --     0.564057       0.000000
   6   --     0.780247       0.000000
   7   --     0.827797       0.000000
   8   --     1.002088       0.000000
#k =      31, k = (  0.500000, -0.250000,  0.500000)
   1   --     0.002109       2.000000
   2   --     0.034165       2.000000
   3   --     0.183405       2.000000
   4   --     0.243342       2.000000
   5   --     0.564057       0.000000
   6   --     0.780247       0.000000
   7   --     0.827797       0.000000
   8   --     1.002088       0.000000
#k =      32, k = (  0.500000,  0.500000, -0.250000)
   1   --     0.002109       2.000000
   2   --     0.034165       2.000000
   3   --     0.183405       2.000000
   4   --     0.243342       2.000000
   5   --     0.564057       0.000000
   6   --     0.780247       0.000000
   7   --     0.827797       0.000000
   8   --     1.002088       0.000000
#k =      33, k = (  0.500000,  0.000000,  0.000000)
   1   --    -0.163213       2.000000
   2   --    -0.038416       2.000000
   3   --     0.204813       2.000000
   4   --     0.204821       2.000000
   5   --     0.411248       0.000000
   6   --     0.480087       0.000000
   7   --     0.480091       0.000000
   8   --     0.738658       0.000000
#k =      34, k = (  0.450000, -0.000000, -0.000000)
   1   --    -0.187522       2.000000
   2   --    -0.026980       2.000000
   3   --     0.191802       2.000000
   4   --     0.191810       2.000000
   5   --     0.385487       0.000000
   6   --     0.443920       0.000000
   7   --     0.443924       0.000000
   8   --     0.676289       0.000000
#k =      35, k = (  0.400000, -0.000000, -0.000000)
   1   --    -0.209791       2.000000
   2   --    -0.012228       2.000000
   3   --     0.181149       2.000000
   4   --     0.181157       2.000000
   5   --     0.362441       0.000000
   6   --     0.410645       0.000000
   7   --     0.410649       0.000000
   8   --     0.616597       0.000000
#k =      36, k = (  0.350000,  0.000000,  0.000000)
   1   --    -0.229691       2.000000
   2   --     0.005437       2.000000
   3   --     0.172766       2.000000
   4   --     0.172774       2.000000
   5   --     0.342102       0.000000
   6   --     0.380326       0.000000
   7   --     0.380330       0.000000
   8   --     0.559625       0.000000
#k =      37, k = (  0.300000,  0.000000,  0.000000)
   1   --    -0.247068       2.000000
   2   --     0.025757       2.000000
   3   --     0.166534       2.000000
   4   --     0.166543       2.000000
   5   --     0.324462       0.000000
   6   --     0.353060       0.000000
   7   --     0.353063       0.000000
   8   --     0.505455       0.000000
#k =      38, k = (  0.250000,  0.000000,  0.000000)
   1   --    -0.261842       2.000000
   2   --     0.048486       2.000000
   3   --     0.162287       2.000000
   4   --     0.162296       2.000000
   5   --     0.309502       1.333333
   6   --     0.328995       0.000000
   7   --     0.328999       0.000000
   8   --     0.454240       0.000000
#k =      39, k = (  0.200000, -0.000000, -0.000000)
   1   --    -0.273969       2.000000
   2   --     0.073288       2.000000
   3   --     0.159783       2.000000
   4   --     0.159792       2.000000
   5   --     0.297186       2.000000
   6   --     0.308357       2.000000
   7   --     0.308361       2.000000
   8   --     0.406281       0.000000
#k =      40, k = (  0.150000,  0.000000,  0.000000)
   1   --    -0.283422       2.000000
   2   --     0.099554       2.000000
   3   --     0.158681       2.000000
   4   --     0.158691       2.000000
   5   --     0.287418       2.000000
   6   --     0.291473       2.000000
   7   --     0.291476       2.000000
   8   --     0.362236       0.000000
#k =      41, k = (  0.100000, -0.000000, -0.000000)
   1   --    -0.290183       2.000000
   2   --     0.125912       2.000000
   3   --     0.158522       2.000000
   4   --     0.158532       2.000000
   5   --     0.278793       2.000000
   6   --     0.278796       2.000000
   7   --     0.279865       2.000000
   8   --     0.323777       0.000000
#k =      42, k = (  0.050000, -0.000000, -0.000000)
   1   --    -0.294244       2.000000
   2   --     0.148702       2.000000
   3   --     0.158760       2.000000
   4   --     0.158770       2.000000
   5   --     0.270855       2.000000
   6   --     0.270857       2.000000
   7   --     0.273166       2.000000
   8   --     0.295901       2.000000
#k =      43, k = (  0.000000,  0.000000,  0.000000)
   1   --    -0.295598       2.000000
   2   --     0.158907       2.000000
   3   --     0.158907       2.000000
   4   --     0.158918       2.000000
   5   --     0.268142       2.000000
   6   --     0.268142       2.000000
   7   --     0.268144       2.000000
   8   --     0.286793       2.000000
#k =      44, k = (  0.000000,  0.050000,  0.050000)
   1   --    -0.293792       2.000000
   2   --     0.152123       2.000000
   3   --     0.155098       2.000000
   4   --     0.155105       2.000000
   5   --     0.269868       2.000000
   6   --     0.275377       2.000000
   7   --     0.275379       2.000000
   8   --     0.297080       2.000000
#k =      45, k = (  0.000000,  0.100000,  0.100000)
   1   --    -0.288376       2.000000
   2   --     0.136356       2.000000
   3   --     0.146090       2.000000
   4   --     0.146097       2.000000
   5   --     0.275047       2.000000
   6   --     0.294668       2.000000
   7   --     0.294671       2.000000
   8   --     0.323349       0.000000
#k =      46, k = (  0.000000,  0.150000,  0.150000)
   1   --    -0.279348       2.000000
   2   --     0.118036       2.000000
   3   --     0.135723       2.000000
   4   --     0.135730       2.000000
   5   --     0.283689       2.000000
   6   --     0.322183       0.000000
   7   --     0.322186       0.000000
   8   --     0.359177       0.000000
#k =      47, k = (  0.000000,  0.200000,  0.200000)
   1   --    -0.266710       2.000000
   2   --     0.100491       2.000000
   3   --     0.126336       2.000000
   4   --     0.126342       2.000000
   5   --     0.295807       2.000000
   6   --     0.355596       0.000000
   7   --     0.355599       0.000000
   8   --     0.401245       0.000000
#k =      48, k = (  0.000000,  0.250000,  0.250000)
   1   --    -0.250461       2.000000
   2   --     0.085168       2.000000
   3   --     0.119060       2.000000
   4   --     0.119066       2.000000
   5   --     0.311423       0.000000
   6   --     0.393793       0.000000
   7   --     0.393796       0.000000
   8   --     0.448115       0.000000
#k =      49, k = (  0.000000,  0.300000,  0.300000)
   1   --    -0.230603       2.000000
   2   --     0.072744       2.000000
   3   --     0.114448       2.000000
   4   --     0.114454       2.000000
   5   --     0.330560       0.000000
   6   --     0.436243       0.000000
   7   --     0.436247       0.000000
   8   --     0.499125       0.000000
#k =      50, k = (  0.000000,  0.350000,  0.350000)
   1   --    -0.207136       2.000000
   2   --     0.063576       2.000000
   3   --     0.112794       2.000000
   4   --     0.112800       2.000000
   5   --     0.353250       0.000000
   6   --     0.482683       0.000000
   7   --     0.482687       0.000000
   8   --     0.553935       0.000000
#k =      51, k = (  0.000000,  0.400000,  0.400000)
   1   --    -0.180062       2.000000
   2   --     0.057874       2.000000
   3   --     0.114265       2.000000
   4   --     0.114271       2.000000
   5   --     0.379529       0.000000
   6   --     0.532976       0.000000
   7   --     0.532979       0.000000
   8   --     0.612355       0.000000
#k =      52, k = (  0.000000,  0.450000,  0.450000)
   1   --    -0.149381       2.000000
   2   --     0.055773       2.000000
   3   --     0.118969       2.000000
   4   --     0.118975       2.000000
   5   --     0.409435       0.000000
   6   --     0.587052       0.000000
   7   --     0.587055       0.000000
   8   --     0.674272       0.000000
#k =      53, k = (  0.000000,  0.500000,  0.500000)
   1   --    -0.115097       2.000000
   2   --     0.057364       2.000000
   3   --     0.126979       2.000000
   4   --     0.126984       2.000000
   5   --     0.443013       0.000000
   6   --     0.644878       0.000000
   7   --     0.644882       0.000000
   8   --     0.739618       0.000000
#k =      54, k = (  0.066667,  0.533333,  0.533333)
   1   --    -0.113575       2.000000
   2   --     0.049407       2.000000
   3   --     0.128506       2.000000
   4   --     0.136965       2.000000
   5   --     0.444480       0.000000
   6   --     0.640497       0.000000
   7   --     0.646428       0.000000
   8   --     0.748393       0.000000
#k =      55, k = (  0.133333,  0.566667,  0.566667)
   1   --    -0.109045       2.000000
   2   --     0.032987       2.000000
   3   --     0.133089       2.000000
   4   --     0.159407       2.000000
   5   --     0.448895       0.000000
   6   --     0.631194       0.000000
   7   --     0.651078       0.000000
   8   --     0.770937       0.000000
#k =      56, k = (  0.200000,  0.600000,  0.600000)
   1   --    -0.101630       2.000000
   2   --     0.015514       2.000000
   3   --     0.140730       2.000000
   4   --     0.186769       2.000000
   5   --     0.456319       0.000000
   6   --     0.622362       0.000000
   7   --     0.658833       0.000000
   8   --     0.802072       0.000000
#k =      57, k = (  0.266667,  0.633333,  0.633333)
   1   --    -0.091646       2.000000
   2   --    -0.000218       2.000000
   3   --     0.151435       2.000000
   4   --     0.216133       2.000000
   5   --     0.466881       0.000000
   6   --     0.616975       0.000000
   7   --     0.669696       0.000000
   8   --     0.839161       0.000000
#k =      58, k = (  0.333333,  0.666667,  0.666667)
   1   --    -0.079941       2.000000
   2   --    -0.012481       2.000000
   3   --     0.165211       2.000000
   4   --     0.245974       2.000000
   5   --     0.480819       0.000000
   6   --     0.616619       0.000000
   7   --     0.683673       0.000000
   8   --     0.881056       0.000000
#k =      59, k = (  0.400000,  0.700000,  0.700000)
   1   --    -0.068945       2.000000
   2   --    -0.018445       2.000000
   3   --     0.182067       2.000000
   4   --     0.275094       2.000000
   5   --     0.498493       0.000000
   6   --     0.622321       0.000000
   7   --     0.700774       0.000000
   8   --     0.927215       0.000000
#k =      60, k = (  0.466667,  0.733333,  0.733333)
   1   --    -0.063377       2.000000
   2   --    -0.013172       2.000000
   3   --     0.202014       2.000000
   4   --     0.302477       2.000000
   5   --     0.520292       0.000000
   6   --     0.634829       0.000000
   7   --     0.721008       0.000000
   8   --     0.977350       0.000000
#k =      61, k = (  0.533333,  0.766667,  0.766667)
   1   --    -0.063702       2.000000
   2   --     0.003942       2.000000
   3   --     0.225064       2.000000
   4   --     0.327464       0.000000
   5   --     0.546413       0.000000
   6   --     0.654693       0.000000
   7   --     0.744387       0.000000
   8   --     1.031295       0.000000
#k =      62, k = (  0.600000,  0.800000,  0.800000)
   1   --    -0.065364       2.000000
   2   --     0.028438       2.000000
   3   --     0.251232       2.000000
   4   --     0.349980       0.000000
   5   --     0.576637       0.000000
   6   --     0.682279       0.000000
   7   --     0.770925       0.000000
   8   --     1.088949       0.000000
#k =      63, k = (  0.666667,  0.833333,  0.833333)
   1   --    -0.065727       2.000000
   2   --     0.057752       2.000000
   3   --     0.280535       2.000000
   4   --     0.370547       0.000000
   5   --     0.610374       0.000000
   6   --     0.717726       0.000000
   7   --     0.800636       0.000000
   8   --     1.150248       0.000000
#k =      64, k = (  0.733333,  0.866667,  0.866667)
   1   --    -0.063818       2.000000
   2   --     0.090964       2.000000
   3   --     0.312990       0.000000
   4   --     0.390048       0.000000
   5   --     0.647004       0.000000
   6   --     0.760838       0.000000
   7   --     0.833536       0.000000
   8   --     1.215154       0.000000
#k =      65, k = (  0.800000,  0.900000,  0.900000)
   1   --    -0.059232       2.000000
   2   --     0.127707       2.000000
   3   --     0.348615       0.000000
   4   --     0.409443       0.000000
   5   --     0.686179       0.000000
   6   --     0.811076       0.000000
   7   --     0.869643       0.000000
   8   --     1.283645       0.000000
#k =      66, k = (  0.866667,  0.933333,  0.933333)
   1   --    -0.051765       2.000000
   2   --     0.167804       2.000000
   3   --     0.387433       0.000000
   4   --     0.429585       0.000000
   5   --     0.727859       0.000000
   6   --     0.867707       0.000000
   7   --     0.908976       0.000000
   8   --     1.355711       0.000000
#k =      67, k = (  0.933333,  0.966667,  0.966667)
   1   --    -0.041299       2.000000
   2   --     0.211149       2.000000
   3   --     0.429463       0.000000
   4   --     0.451166       0.000000
   5   --     0.772156       0.000000
   6   --     0.930011       0.000000
   7   --     0.951554       0.000000
   8   --     1.431352       0.000000
#k =      68, k = (  1.000000,  1.000000,  1.000000)
   1   --    -0.027755       2.000000
   2   --     0.257658       2.000000
   3   --     0.474730       0.000000
   4   --     0.474730       0.000000
   5   --     0.819218       0.000000
   6   --     0.997398       0.000000
   7   --     0.997398       0.000000
   8   --     1.510573       0.000000
Generating random wavefunctions for states        9 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  = -7.84846122E+00 abs_ev   =  8.75E-01 rel_ev   =  1.91E+00
 ediff =        7.85E+00 abs_dens =  1.51E+00 rel_dens =  1.88E-01
Matrix vector products:   1700
Converged eigenvectors:      0

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      43       -0.318726    2.000000   ( 2.7E-07)
      1      68       -0.318726    2.000000   ( 1.7E-05)
      1      42       -0.317319    2.000000   ( 3.8E-07)
      1      67       -0.316869    2.000000   ( 9.0E-06)
      1      44       -0.316846    2.000000   ( 4.7E-07)
      1      41       -0.313152    2.000000   ( 9.2E-07)
      1      66       -0.311701    2.000000   ( 1.9E-05)
      1      45       -0.311203    2.000000   ( 1.1E-06)

  [output of 229 eigenvalues skipped: maximum error = 1.2E-03]

      4       6        0.106417    2.000000   ( 7.9E-05)
      4       5        0.106417    2.000000   ( 9.4E-05)
      4       4        0.106417    2.000000   ( 1.2E-04)
      3      39        0.107855    2.000000   ( 1.0E-04)
      4      63        0.108654    2.000000   ( 1.4E-04)
      4      38        0.110227    2.000000   ( 3.8E-05)
      4       1        0.110227    2.000000   ( 6.2E-05)
      4       3        0.110227    2.000000   ( 6.9E-05)
      4       2        0.110227    2.000000   ( 7.5E-05)
      3      45        0.110683    0.000000   ( 3.6E-04)
      3      66        0.111154    0.000000   ( 3.3E-04)
      3      40        0.115405    0.000000   ( 1.4E-04)
      4      45        0.116623    0.000000   ( 2.8E-04)
      4      39        0.116993    0.000000   ( 5.8E-05)
      4      64        0.117104    0.000000   ( 5.8E-04)
      2      42        0.117267    0.000000   ( 1.5E-04)
      2      67        0.118825    0.000000   ( 5.1E-04)

  [output of 554 eigenvalues skipped: maximum error = 4.0E-02]

     12      55        0.664439    0.000000   ( 3.8E-02)
     11      56        0.672262    0.000000   ( 8.1E-03)
     12      56        0.679226    0.000000   ( 3.1E-02)
     11      58        0.685180    0.000000   ( 1.5E-02)
     11      57        0.693592    0.000000   ( 1.3E-02)
     12      57        0.703550    0.000000   ( 2.7E-02)
     12      58        0.715424    0.000000   ( 1.8E-02)
     12      59        0.719506    0.000000   ( 3.3E-02)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.138143
   2        Si  3p       0.128760
   3        Si  3s       0.137919
   4        Si  3p       0.128799
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044232
   1        Si  3s   3 3s  4.408       0.035729
   1        Si  3s   3 3s  4.408       0.035729
   1        Si  3s   3 3s  4.408       0.035729
   1        Si  3s   3 3s  4.408       0.035743
   1        Si  3s   4 3p  4.408       0.026299
   1        Si  3s   4 3p  4.408       0.026299
   1        Si  3s   4 3p  4.408       0.026299
   1        Si  3s   4 3p  4.408       0.026299
   2        Si  3p   1 3s  0.000       0.044232
   2        Si  3p   3 3s  4.408       0.026301
   2        Si  3p   3 3s  4.408       0.026301
   2        Si  3p   3 3s  4.408       0.026301
   2        Si  3p   3 3s  4.408       0.026301
   2        Si  3p   4 3p  4.408       0.068538
   2        Si  3p   4 3p  4.408       0.068538
   2        Si  3p   4 3p  4.408       0.068538
   2        Si  3p   4 3p  4.408       0.068518
   3        Si  3s   1 3s  4.408       0.035743
   3        Si  3s   1 3s  4.408       0.035729
   3        Si  3s   1 3s  4.408       0.035729
   3        Si  3s   1 3s  4.408       0.035729
   3        Si  3s   2 3p  4.408       0.026301
   3        Si  3s   2 3p  4.408       0.026301
   3        Si  3s   2 3p  4.408       0.026301
   3        Si  3s   2 3p  4.408       0.026301
   3        Si  3s   4 3p  0.000       0.044230
   4        Si  3p   1 3s  4.408       0.026299
   4        Si  3p   1 3s  4.408       0.026299
   4        Si  3p   1 3s  4.408       0.026299
   4        Si  3p   1 3s  4.408       0.026299
   4        Si  3p   2 3p  4.408       0.068518
   4        Si  3p   2 3p  4.408       0.068538
   4        Si  3p   2 3p  4.408       0.068538
   4        Si  3p   2 3p  4.408       0.068538
   4        Si  3p   3 3s  0.000       0.044230

Elapsed time for SCF step     1:          1.95
**********************************************************************


*********************** SCF CYCLE ITER #    2 ************************
 etot  = -7.82115102E+00 abs_ev   =  6.83E-03 rel_ev   =  1.51E-02
 ediff =        2.73E-02 abs_dens =  1.13E-01 rel_dens =  1.41E-02
Matrix vector products:   1700
Converged eigenvectors:      0

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      43       -0.314717    2.000000   ( 8.1E-05)
      1      68       -0.314717    2.000000   ( 8.3E-05)
      1      42       -0.313230    2.000000   ( 8.3E-05)
      1      67       -0.312787    2.000000   ( 8.4E-05)
      1      44       -0.312732    2.000000   ( 8.1E-05)
      1      41       -0.308863    2.000000   ( 8.5E-05)
      1      66       -0.307427    2.000000   ( 8.8E-05)
      1      45       -0.306830    2.000000   ( 8.3E-05)

  [output of 229 eigenvalues skipped: maximum error = 5.1E-04]

      4       5        0.106786    2.000000   ( 4.0E-04)
      4       4        0.106786    2.000000   ( 4.0E-04)
      4       6        0.106786    2.000000   ( 4.0E-04)
      3      39        0.109434    2.000000   ( 4.5E-04)
      4      63        0.109961    2.000000   ( 4.1E-04)
      4       2        0.110512    2.000000   ( 4.0E-04)
      4      38        0.110512    2.000000   ( 4.0E-04)
      4       1        0.110512    2.000000   ( 4.0E-04)
      4       3        0.110512    2.000000   ( 4.0E-04)
      3      45        0.112520    0.000000   ( 4.4E-04)
      3      66        0.112679    0.000000   ( 4.9E-04)
      3      40        0.117524    0.000000   ( 5.0E-04)
      4      39        0.117818    0.000000   ( 4.8E-04)
      4      45        0.117829    0.000000   ( 4.5E-04)
      4      64        0.119067    0.000000   ( 4.4E-04)
      2      42        0.120463    0.000000   ( 4.7E-04)
      2      67        0.121841    0.000000   ( 5.0E-04)

  [output of 554 eigenvalues skipped: maximum error = 3.8E-02]

     12      60        0.668098    0.000000   ( 2.2E-02)
     11      56        0.681662    0.000000   ( 9.6E-03)
     12      56        0.684315    0.000000   ( 3.0E-02)
     11      58        0.685079    0.000000   ( 1.0E-02)
     11      57        0.701935    0.000000   ( 1.3E-02)
     12      57        0.708089    0.000000   ( 2.5E-02)
     12      58        0.715616    0.000000   ( 2.1E-02)
     12      59        0.717272    0.000000   ( 3.8E-02)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.133639
   2        Si  3p       0.128835
   3        Si  3s       0.133468
   4        Si  3p       0.128883
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044352
   1        Si  3s   3 3s  4.408       0.034464
   1        Si  3s   3 3s  4.408       0.034464
   1        Si  3s   3 3s  4.408       0.034464
   1        Si  3s   3 3s  4.408       0.034480
   1        Si  3s   4 3p  4.408       0.026370
   1        Si  3s   4 3p  4.408       0.026370
   1        Si  3s   4 3p  4.408       0.026370
   1        Si  3s   4 3p  4.408       0.026370
   2        Si  3p   1 3s  0.000       0.044352
   2        Si  3p   3 3s  4.408       0.026372
   2        Si  3p   3 3s  4.408       0.026372
   2        Si  3p   3 3s  4.408       0.026372
   2        Si  3p   3 3s  4.408       0.026372
   2        Si  3p   4 3p  4.408       0.068610
   2        Si  3p   4 3p  4.408       0.068610
   2        Si  3p   4 3p  4.408       0.068610
   2        Si  3p   4 3p  4.408       0.068589
   3        Si  3s   1 3s  4.408       0.034480
   3        Si  3s   1 3s  4.408       0.034464
   3        Si  3s   1 3s  4.408       0.034464
   3        Si  3s   1 3s  4.408       0.034464
   3        Si  3s   2 3p  4.408       0.026372
   3        Si  3s   2 3p  4.408       0.026372
   3        Si  3s   2 3p  4.408       0.026372
   3        Si  3s   2 3p  4.408       0.026372
   3        Si  3s   4 3p  0.000       0.044349
   4        Si  3p   1 3s  4.408       0.026371
   4        Si  3p   1 3s  4.408       0.026371
   4        Si  3p   1 3s  4.408       0.026371
   4        Si  3p   1 3s  4.408       0.026371
   4        Si  3p   2 3p  4.408       0.068589
   4        Si  3p   2 3p  4.408       0.068610
   4        Si  3p   2 3p  4.408       0.068610
   4        Si  3p   2 3p  4.408       0.068610
   4        Si  3p   3 3s  0.000       0.044349

Elapsed time for SCF step     2:          0.47
**********************************************************************


*********************** SCF CYCLE ITER #    3 ************************
 etot  = -7.74649406E+00 abs_ev   =  4.58E-02 rel_ev   =  1.13E-01
 ediff =        7.47E-02 abs_dens =  1.68E-01 rel_dens =  2.10E-02
Matrix vector products:   1700
Converged eigenvectors:      0

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      43       -0.307412    2.000000   ( 1.4E-04)
      1      68       -0.307412    2.000000   ( 1.5E-04)
      1      42       -0.305851    2.000000   ( 1.5E-04)
      1      67       -0.305536    2.000000   ( 1.5E-04)
      1      44       -0.305326    2.000000   ( 1.4E-04)
      1      41       -0.301344    2.000000   ( 1.5E-04)
      1      66       -0.300175    2.000000   ( 1.5E-04)
      1      45       -0.299288    2.000000   ( 1.5E-04)

  [output of 227 eigenvalues skipped: maximum error = 7.5E-04]

      3       7        0.111261    2.000000   ( 5.6E-04)
      4       7        0.111263    2.000000   ( 5.6E-04)
      4       5        0.112436    2.000000   ( 5.7E-04)
      4       6        0.112437    2.000000   ( 5.7E-04)
      4       4        0.112437    2.000000   ( 5.7E-04)
      4       2        0.113235    2.000000   ( 5.8E-04)
      4       3        0.113235    2.000000   ( 5.8E-04)
      4      38        0.113235    2.000000   ( 5.8E-04)
      4       1        0.113235    2.000000   ( 5.8E-04)
      4      63        0.118166    0.000000   ( 6.0E-04)
      3      39        0.118664    0.000000   ( 6.4E-04)
      3      45        0.120516    0.000000   ( 6.3E-04)
      3      66        0.120665    0.000000   ( 6.8E-04)
      4      39        0.121208    0.000000   ( 6.8E-04)
      4      45        0.122070    0.000000   ( 6.4E-04)
      3      40        0.127134    0.000000   ( 7.0E-04)
      4      64        0.127963    0.000000   ( 6.4E-04)

  [output of 556 eigenvalues skipped: maximum error = 4.2E-02]

     12      60        0.672821    0.000000   ( 2.7E-02)
     11      58        0.687430    0.000000   ( 7.9E-03)
     11      56        0.692228    0.000000   ( 2.3E-02)
     12      56        0.694249    0.000000   ( 2.6E-02)
     12      59        0.698348    0.000000   ( 4.0E-02)
     11      57        0.710511    0.000000   ( 1.4E-02)
     12      58        0.711972    0.000000   ( 2.2E-02)
     12      57        0.717318    0.000000   ( 2.7E-02)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.126659
   2        Si  3p       0.128853
   3        Si  3s       0.126561
   4        Si  3p       0.128919
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044496
   1        Si  3s   3 3s  4.408       0.032549
   1        Si  3s   3 3s  4.408       0.032549
   1        Si  3s   3 3s  4.408       0.032549
   1        Si  3s   3 3s  4.408       0.032559
   1        Si  3s   4 3p  4.408       0.026456
   1        Si  3s   4 3p  4.408       0.026456
   1        Si  3s   4 3p  4.408       0.026456
   1        Si  3s   4 3p  4.408       0.026456
   2        Si  3p   1 3s  0.000       0.044496
   2        Si  3p   3 3s  4.408       0.026458
   2        Si  3p   3 3s  4.408       0.026458
   2        Si  3p   3 3s  4.408       0.026458
   2        Si  3p   3 3s  4.408       0.026458
   2        Si  3p   4 3p  4.408       0.068663
   2        Si  3p   4 3p  4.408       0.068663
   2        Si  3p   4 3p  4.408       0.068663
   2        Si  3p   4 3p  4.408       0.068653
   3        Si  3s   1 3s  4.408       0.032559
   3        Si  3s   1 3s  4.408       0.032549
   3        Si  3s   1 3s  4.408       0.032549
   3        Si  3s   1 3s  4.408       0.032549
   3        Si  3s   2 3p  4.408       0.026458
   3        Si  3s   2 3p  4.408       0.026458
   3        Si  3s   2 3p  4.408       0.026458
   3        Si  3s   2 3p  4.408       0.026458
   3        Si  3s   4 3p  0.000       0.044493
   4        Si  3p   1 3s  4.408       0.026457
   4        Si  3p   1 3s  4.408       0.026457
   4        Si  3p   1 3s  4.408       0.026457
   4        Si  3p   1 3s  4.408       0.026457
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068663
   4        Si  3p   2 3p  4.408       0.068663
   4        Si  3p   2 3p  4.408       0.068663
   4        Si  3p   3 3s  0.000       0.044493

Elapsed time for SCF step     3:          0.48
**********************************************************************


*********************** SCF CYCLE ITER #    4 ************************
 etot  = -7.76582871E+00 abs_ev   =  1.80E-02 rel_ev   =  4.24E-02
 ediff =        1.93E-02 abs_dens =  4.11E-03 rel_dens =  5.13E-04
Matrix vector products:   1700
Converged eigenvectors:      0

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      43       -0.306506    2.000000   ( 4.9E-05)
      1      68       -0.306506    2.000000   ( 5.0E-05)
      1      42       -0.304987    2.000000   ( 5.0E-05)
      1      67       -0.304709    2.000000   ( 5.1E-05)
      1      44       -0.304480    2.000000   ( 4.9E-05)
      1      41       -0.300601    2.000000   ( 5.2E-05)
      1      66       -0.299532    2.000000   ( 5.2E-05)
      1      45       -0.298620    2.000000   ( 4.9E-05)

  [output of 226 eigenvalues skipped: maximum error = 1.8E-04]

      3       7        0.108513    2.000000   ( 1.3E-04)
      4       7        0.108514    2.000000   ( 1.3E-04)
      4       3        0.108542    2.000000   ( 1.3E-04)
      4       2        0.108542    2.000000   ( 1.3E-04)
      4      38        0.108542    2.000000   ( 1.3E-04)
      4       1        0.108542    2.000000   ( 1.3E-04)
      4       5        0.108572    2.000000   ( 1.3E-04)
      4       6        0.108572    2.000000   ( 1.3E-04)
      4       4        0.108572    2.000000   ( 1.3E-04)
      2      45        0.108873    0.000000   ( 1.4E-04)
      4      63        0.115788    0.000000   ( 1.3E-04)
      3      39        0.116665    0.000000   ( 1.4E-04)
      4      39        0.116732    0.000000   ( 1.5E-04)
      3      45        0.118119    0.000000   ( 1.3E-04)
      3      66        0.118123    0.000000   ( 1.5E-04)
      4      45        0.118146    0.000000   ( 1.4E-04)
      3      40        0.125234    0.000000   ( 1.5E-04)

  [output of 557 eigenvalues skipped: maximum error = 3.7E-02]

     12      36        0.671577    0.000000   ( 1.4E-02)
     12      59        0.683004    0.000000   ( 2.8E-02)
     11      58        0.687000    0.000000   ( 4.5E-03)
     11      56        0.691002    0.000000   ( 2.4E-02)
     12      56        0.693377    0.000000   ( 1.8E-02)
     12      58        0.707993    0.000000   ( 1.8E-02)
     11      57        0.709360    0.000000   ( 1.1E-02)
     12      57        0.715988    0.000000   ( 2.4E-02)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.124346
   2        Si  3p       0.128817
   3        Si  3s       0.124215
   4        Si  3p       0.128873
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044499
   1        Si  3s   3 3s  4.408       0.031913
   1        Si  3s   3 3s  4.408       0.031913
   1        Si  3s   3 3s  4.408       0.031913
   1        Si  3s   3 3s  4.408       0.031913
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   2        Si  3p   1 3s  0.000       0.044499
   2        Si  3p   3 3s  4.408       0.026460
   2        Si  3p   3 3s  4.408       0.026460
   2        Si  3p   3 3s  4.408       0.026460
   2        Si  3p   3 3s  4.408       0.026460
   2        Si  3p   4 3p  4.408       0.068650
   2        Si  3p   4 3p  4.408       0.068650
   2        Si  3p   4 3p  4.408       0.068650
   2        Si  3p   4 3p  4.408       0.068650
   3        Si  3s   1 3s  4.408       0.031913
   3        Si  3s   1 3s  4.408       0.031913
   3        Si  3s   1 3s  4.408       0.031913
   3        Si  3s   1 3s  4.408       0.031913
   3        Si  3s   2 3p  4.408       0.026460
   3        Si  3s   2 3p  4.408       0.026460
   3        Si  3s   2 3p  4.408       0.026460
   3        Si  3s   2 3p  4.408       0.026460
   3        Si  3s   4 3p  0.000       0.044497
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   2 3p  4.408       0.068650
   4        Si  3p   2 3p  4.408       0.068650
   4        Si  3p   2 3p  4.408       0.068650
   4        Si  3p   2 3p  4.408       0.068650
   4        Si  3p   3 3s  0.000       0.044497

Elapsed time for SCF step     4:          0.47
**********************************************************************


*********************** SCF CYCLE ITER #    5 ************************
 etot  = -7.76638861E+00 abs_ev   =  5.59E-04 rel_ev   =  1.31E-03
 ediff =        5.60E-04 abs_dens =  8.76E-04 rel_dens =  1.10E-04
Matrix vector products:   1700
Converged eigenvectors:      0

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      43       -0.306108    2.000000   ( 2.9E-06)
      1      68       -0.306108    2.000000   ( 3.0E-06)
      1      42       -0.304599    2.000000   ( 3.0E-06)
      1      67       -0.304322    2.000000   ( 3.1E-06)
      1      44       -0.304095    2.000000   ( 2.9E-06)
      1      41       -0.300239    2.000000   ( 3.2E-06)
      1      66       -0.299176    2.000000   ( 3.2E-06)
      1      45       -0.298269    2.000000   ( 3.0E-06)

  [output of 226 eigenvalues skipped: maximum error = 1.8E-05]

      4      38        0.108325    2.000000   ( 9.4E-06)
      4       1        0.108325    2.000000   ( 9.5E-06)
      3      14        0.108346    2.000000   ( 9.7E-06)
      3       7        0.108346    2.000000   ( 9.7E-06)
      4      14        0.108346    2.000000   ( 9.7E-06)
      4       7        0.108347    2.000000   ( 9.7E-06)
      4       5        0.108361    2.000000   ( 1.0E-05)
      4       6        0.108361    2.000000   ( 9.9E-06)
      4       4        0.108361    2.000000   ( 1.0E-05)
      2      45        0.108788    0.000000   ( 1.3E-05)
      4      63        0.115647    0.000000   ( 1.1E-05)
      3      39        0.116521    0.000000   ( 1.3E-05)
      4      39        0.116535    0.000000   ( 1.2E-05)
      3      45        0.117956    0.000000   ( 1.1E-05)
      3      66        0.117965    0.000000   ( 1.3E-05)
      4      45        0.117972    0.000000   ( 1.1E-05)
      3      40        0.125085    0.000000   ( 1.5E-05)

  [output of 557 eigenvalues skipped: maximum error = 3.2E-02]

     12      36        0.671419    0.000000   ( 1.3E-02)
     12      59        0.680726    0.000000   ( 2.4E-02)
     11      58        0.686912    0.000000   ( 2.9E-03)
     11      56        0.690348    0.000000   ( 2.3E-02)
     12      56        0.693173    0.000000   ( 1.5E-02)
     12      58        0.706747    0.000000   ( 1.6E-02)
     11      57        0.708895    0.000000   ( 9.5E-03)
     12      57        0.715490    0.000000   ( 2.2E-02)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.124128
   2        Si  3p       0.128811
   3        Si  3s       0.124002
   4        Si  3p       0.128868
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044500
   1        Si  3s   3 3s  4.408       0.031856
   1        Si  3s   3 3s  4.408       0.031856
   1        Si  3s   3 3s  4.408       0.031856
   1        Si  3s   3 3s  4.408       0.031855
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   2        Si  3p   1 3s  0.000       0.044500
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   4 3p  4.408       0.068648
   2        Si  3p   4 3p  4.408       0.068648
   2        Si  3p   4 3p  4.408       0.068648
   2        Si  3p   4 3p  4.408       0.068648
   3        Si  3s   1 3s  4.408       0.031855
   3        Si  3s   1 3s  4.408       0.031856
   3        Si  3s   1 3s  4.408       0.031856
   3        Si  3s   1 3s  4.408       0.031856
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   4 3p  0.000       0.044497
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   2 3p  4.408       0.068648
   4        Si  3p   2 3p  4.408       0.068648
   4        Si  3p   2 3p  4.408       0.068648
   4        Si  3p   2 3p  4.408       0.068648
   4        Si  3p   3 3s  0.000       0.044497

Elapsed time for SCF step     5:          0.48
**********************************************************************


*********************** SCF CYCLE ITER #    6 ************************
 etot  = -7.76654706E+00 abs_ev   =  1.04E-04 rel_ev   =  2.44E-04
 ediff =        1.58E-04 abs_dens =  6.72E-04 rel_dens =  8.40E-05
Matrix vector products:   1700
Converged eigenvectors:      0

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      68       -0.305821    2.000000   ( 4.9E-07)
      1      43       -0.305821    2.000000   ( 5.1E-07)
      1      42       -0.304318    2.000000   ( 6.6E-07)
      1      67       -0.304042    2.000000   ( 6.1E-07)
      1      44       -0.303817    2.000000   ( 6.4E-07)
      1      41       -0.299974    2.000000   ( 8.0E-07)
      1      66       -0.298914    2.000000   ( 8.8E-07)
      1      45       -0.298012    2.000000   ( 7.9E-07)

  [output of 226 eigenvalues skipped: maximum error = 5.4E-06]

      4      38        0.108204    2.000000   ( 2.3E-06)
      4       1        0.108204    2.000000   ( 2.3E-06)
      3       7        0.108205    2.000000   ( 2.6E-06)
      4       7        0.108205    2.000000   ( 2.6E-06)
      3      14        0.108207    2.000000   ( 2.5E-06)
      4      14        0.108207    2.000000   ( 2.5E-06)
      4       5        0.108214    2.000000   ( 2.2E-06)
      4       6        0.108214    2.000000   ( 2.2E-06)
      4       4        0.108214    2.000000   ( 2.2E-06)
      2      45        0.108751    0.000000   ( 3.3E-06)
      4      63        0.115525    0.000000   ( 2.8E-06)
      3      39        0.116408    0.000000   ( 2.7E-06)
      4      39        0.116411    0.000000   ( 2.9E-06)
      3      66        0.117825    0.000000   ( 3.4E-06)
      3      45        0.117845    0.000000   ( 3.5E-06)
      4      45        0.117847    0.000000   ( 2.8E-06)
      3      40        0.124981    0.000000   ( 3.2E-06)

  [output of 557 eigenvalues skipped: maximum error = 2.9E-02]

     12      36        0.671304    0.000000   ( 1.3E-02)
     12      59        0.680427    0.000000   ( 2.2E-02)
     11      58        0.686878    0.000000   ( 2.0E-03)
     11      56        0.689857    0.000000   ( 2.1E-02)
     12      56        0.693026    0.000000   ( 1.3E-02)
     12      58        0.706385    0.000000   ( 1.5E-02)
     11      57        0.708624    0.000000   ( 8.0E-03)
     12      57        0.715162    0.000000   ( 2.1E-02)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.123934
   2        Si  3p       0.128814
   3        Si  3s       0.123815
   4        Si  3p       0.128874
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044500
   1        Si  3s   3 3s  4.408       0.031804
   1        Si  3s   3 3s  4.408       0.031804
   1        Si  3s   3 3s  4.408       0.031804
   1        Si  3s   3 3s  4.408       0.031804
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   2        Si  3p   1 3s  0.000       0.044500
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   4 3p  4.408       0.068651
   2        Si  3p   4 3p  4.408       0.068651
   2        Si  3p   4 3p  4.408       0.068651
   2        Si  3p   4 3p  4.408       0.068651
   3        Si  3s   1 3s  4.408       0.031804
   3        Si  3s   1 3s  4.408       0.031804
   3        Si  3s   1 3s  4.408       0.031804
   3        Si  3s   1 3s  4.408       0.031804
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   4 3p  0.000       0.044497
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   2 3p  4.408       0.068651
   4        Si  3p   2 3p  4.408       0.068651
   4        Si  3p   2 3p  4.408       0.068651
   4        Si  3p   2 3p  4.408       0.068651
   4        Si  3p   3 3s  0.000       0.044497

Elapsed time for SCF step     6:          0.47
**********************************************************************


*********************** SCF CYCLE ITER #    7 ************************
 etot  = -7.76633704E+00 abs_ev   =  1.66E-04 rel_ev   =  3.90E-04
 ediff =        2.10E-04 abs_dens =  4.99E-04 rel_dens =  6.24E-05
Matrix vector products:   1700
Converged eigenvectors:      0

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      68       -0.305680    2.000000   ( 1.3E-07)
      1      43       -0.305680    2.000000   ( 1.3E-07)
      1      42       -0.304180    2.000000   ( 2.0E-07)
      1      67       -0.303904    2.000000   ( 2.0E-07)
      1      44       -0.303679    2.000000   ( 2.0E-07)
      1      41       -0.299842    2.000000   ( 3.0E-07)
      1      66       -0.298784    2.000000   ( 3.3E-07)
      1      45       -0.297883    2.000000   ( 3.1E-07)

  [output of 226 eigenvalues skipped: maximum error = 1.8E-06]

      3      14        0.108184    2.000000   ( 6.8E-07)
      4      14        0.108184    2.000000   ( 6.8E-07)
      4       3        0.108185    2.000000   ( 6.9E-07)
      4       2        0.108185    2.000000   ( 6.9E-07)
      4      38        0.108185    2.000000   ( 6.8E-07)
      4       1        0.108185    2.000000   ( 6.9E-07)
      4       5        0.108187    2.000000   ( 7.1E-07)
      4       6        0.108187    2.000000   ( 7.1E-07)
      4       4        0.108187    2.000000   ( 7.2E-07)
      2      45        0.108764    0.000000   ( 9.3E-07)
      4      63        0.115507    0.000000   ( 8.1E-07)
      3      39        0.116390    0.000000   ( 9.6E-07)
      4      39        0.116394    0.000000   ( 8.2E-07)
      3      66        0.117801    0.000000   ( 1.0E-06)
      3      45        0.117827    0.000000   ( 9.2E-07)
      4      45        0.117829    0.000000   ( 8.2E-07)
      3      40        0.124963    0.000000   ( 1.1E-06)

  [output of 557 eigenvalues skipped: maximum error = 2.7E-02]

     12      36        0.671252    0.000000   ( 1.2E-02)
     12      59        0.680270    0.000000   ( 2.1E-02)
     11      58        0.686876    0.000000   ( 1.4E-03)
     11      56        0.689542    0.000000   ( 1.9E-02)
     12      56        0.692974    0.000000   ( 1.2E-02)
     12      58        0.706271    0.000000   ( 1.4E-02)
     11      57        0.708507    0.000000   ( 6.8E-03)
     12      57        0.714979    0.000000   ( 1.9E-02)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.123858
   2        Si  3p       0.128816
   3        Si  3s       0.123738
   4        Si  3p       0.128875
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044500
   1        Si  3s   3 3s  4.408       0.031784
   1        Si  3s   3 3s  4.408       0.031784
   1        Si  3s   3 3s  4.408       0.031784
   1        Si  3s   3 3s  4.408       0.031784
   1        Si  3s   4 3p  4.408       0.026459
   1        Si  3s   4 3p  4.408       0.026459
   1        Si  3s   4 3p  4.408       0.026459
   1        Si  3s   4 3p  4.408       0.026459
   2        Si  3p   1 3s  0.000       0.044500
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   4 3p  4.408       0.068652
   2        Si  3p   4 3p  4.408       0.068652
   2        Si  3p   4 3p  4.408       0.068652
   2        Si  3p   4 3p  4.408       0.068652
   3        Si  3s   1 3s  4.408       0.031784
   3        Si  3s   1 3s  4.408       0.031784
   3        Si  3s   1 3s  4.408       0.031784
   3        Si  3s   1 3s  4.408       0.031784
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   4 3p  0.000       0.044498
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   2 3p  4.408       0.068652
   4        Si  3p   2 3p  4.408       0.068652
   4        Si  3p   2 3p  4.408       0.068652
   4        Si  3p   2 3p  4.408       0.068652
   4        Si  3p   3 3s  0.000       0.044498

Elapsed time for SCF step     7:          0.47
**********************************************************************


*********************** SCF CYCLE ITER #    8 ************************
 etot  = -7.76639886E+00 abs_ev   =  4.35E-05 rel_ev   =  1.02E-04
 ediff =        6.18E-05 abs_dens =  6.86E-05 rel_dens =  8.57E-06
Matrix vector products:   1700
Converged eigenvectors:      6

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      68       -0.305639    2.000000   ( 5.4E-08)
      1      43       -0.305639    2.000000   ( 5.5E-08)
      1      42       -0.304140    2.000000   ( 7.1E-08)
      1      67       -0.303864    2.000000   ( 7.2E-08)
      1      44       -0.303640    2.000000   ( 7.2E-08)
      1      41       -0.299805    2.000000   ( 9.8E-08)
      1      66       -0.298747    2.000000   ( 1.1E-07)
      1      45       -0.297847    2.000000   ( 1.0E-07)

  [output of 226 eigenvalues skipped: maximum error = 1.1E-06]

      3      14        0.108161    2.000000   ( 8.2E-07)
      4      14        0.108161    2.000000   ( 8.2E-07)
      4       6        0.108161    2.000000   ( 5.6E-07)
      4       5        0.108161    2.000000   ( 5.7E-07)
      4       4        0.108161    2.000000   ( 5.7E-07)
      4       3        0.108161    2.000000   ( 5.7E-07)
      4       2        0.108161    2.000000   ( 5.7E-07)
      4      38        0.108161    2.000000   ( 5.7E-07)
      4       1        0.108161    2.000000   ( 5.7E-07)
      2      45        0.108753    0.000000   ( 5.0E-07)
      4      63        0.115486    0.000000   ( 6.2E-07)
      3      39        0.116369    0.000000   ( 4.1E-07)
      4      39        0.116371    0.000000   ( 5.3E-07)
      3      66        0.117778    0.000000   ( 5.8E-07)
      3      45        0.117806    0.000000   ( 5.3E-07)
      4      45        0.117808    0.000000   ( 5.1E-07)
      3      40        0.124942    0.000000   ( 4.7E-07)

  [output of 557 eigenvalues skipped: maximum error = 2.2E-02]

     12      36        0.671203    0.000000   ( 1.1E-02)
     12      59        0.680142    0.000000   ( 2.0E-02)
     11      58        0.686872    0.000000   ( 1.0E-03)
     11      56        0.689293    0.000000   ( 1.7E-02)
     12      56        0.692922    0.000000   ( 1.1E-02)
     12      58        0.706218    0.000000   ( 1.3E-02)
     11      57        0.708436    0.000000   ( 5.9E-03)
     12      57        0.714831    0.000000   ( 1.8E-02)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.123834
   2        Si  3p       0.128817
   3        Si  3s       0.123713
   4        Si  3p       0.128876
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044500
   1        Si  3s   3 3s  4.408       0.031777
   1        Si  3s   3 3s  4.408       0.031777
   1        Si  3s   3 3s  4.408       0.031777
   1        Si  3s   3 3s  4.408       0.031777
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   2        Si  3p   1 3s  0.000       0.044500
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   3        Si  3s   1 3s  4.408       0.031777
   3        Si  3s   1 3s  4.408       0.031777
   3        Si  3s   1 3s  4.408       0.031777
   3        Si  3s   1 3s  4.408       0.031777
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   4 3p  0.000       0.044498
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   3 3s  0.000       0.044498

Elapsed time for SCF step     8:          0.49
**********************************************************************


*********************** SCF CYCLE ITER #    9 ************************
 etot  = -7.76642915E+00 abs_ev   =  2.21E-05 rel_ev   =  5.19E-05
 ediff =        3.03E-05 abs_dens =  3.56E-05 rel_dens =  4.45E-06
Matrix vector products:   1700
Converged eigenvectors:      7

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      43       -0.305619    2.000000   ( 3.6E-08)
      1      68       -0.305619    2.000000   ( 3.6E-08)
      1      42       -0.304120    2.000000   ( 4.9E-08)
      1      67       -0.303844    2.000000   ( 5.1E-08)
      1      44       -0.303620    2.000000   ( 8.1E-08)
      1      41       -0.299786    2.000000   ( 7.2E-08)
      1      66       -0.298728    2.000000   ( 1.1E-07)
      1      45       -0.297828    2.000000   ( 1.1E-07)

  [output of 226 eigenvalues skipped: maximum error = 9.3E-07]

      4       4        0.108148    2.000000   ( 3.2E-07)
      3       7        0.108149    2.000000   ( 2.2E-07)
      4       7        0.108149    2.000000   ( 2.2E-07)
      3      14        0.108149    2.000000   ( 2.2E-07)
      4       3        0.108149    2.000000   ( 3.3E-07)
      4       2        0.108149    2.000000   ( 3.3E-07)
      4      14        0.108149    2.000000   ( 2.2E-07)
      4      38        0.108149    2.000000   ( 3.3E-07)
      4       1        0.108149    2.000000   ( 3.3E-07)
      2      45        0.108748    0.000000   ( 4.3E-07)
      4      63        0.115475    0.000000   ( 3.6E-07)
      3      39        0.116358    0.000000   ( 3.8E-07)
      4      39        0.116358    0.000000   ( 3.9E-07)
      3      66        0.117767    0.000000   ( 4.6E-07)
      3      45        0.117795    0.000000   ( 4.4E-07)
      4      45        0.117796    0.000000   ( 3.8E-07)
      3      40        0.124931    0.000000   ( 2.5E-07)

  [output of 557 eigenvalues skipped: maximum error = 2.1E-02]

     12      36        0.671167    0.000000   ( 1.1E-02)
     12      59        0.680036    0.000000   ( 1.9E-02)
     11      58        0.686871    0.000000   ( 7.5E-04)
     11      56        0.689106    0.000000   ( 1.5E-02)
     12      56        0.692886    0.000000   ( 9.9E-03)
     12      58        0.706183    0.000000   ( 1.3E-02)
     11      57        0.708396    0.000000   ( 5.2E-03)
     12      57        0.714717    0.000000   ( 1.8E-02)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.123821
   2        Si  3p       0.128817
   3        Si  3s       0.123701
   4        Si  3p       0.128876
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044500
   1        Si  3s   3 3s  4.408       0.031774
   1        Si  3s   3 3s  4.408       0.031774
   1        Si  3s   3 3s  4.408       0.031774
   1        Si  3s   3 3s  4.408       0.031774
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   2        Si  3p   1 3s  0.000       0.044500
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   3        Si  3s   1 3s  4.408       0.031774
   3        Si  3s   1 3s  4.408       0.031774
   3        Si  3s   1 3s  4.408       0.031774
   3        Si  3s   1 3s  4.408       0.031774
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   4 3p  0.000       0.044498
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   3 3s  0.000       0.044498

Elapsed time for SCF step     9:          0.50
**********************************************************************


*********************** SCF CYCLE ITER #   10 ************************
 etot  = -7.76642964E+00 abs_ev   =  3.85E-07 rel_ev   =  9.05E-07
 ediff =        4.86E-07 abs_dens =  4.00E-05 rel_dens =  5.00E-06
Matrix vector products:   1700
Converged eigenvectors:      7

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      43       -0.305599    2.000000   ( 4.4E-08)
      1      68       -0.305599    2.000000   ( 4.4E-08)
      1      42       -0.304101    2.000000   ( 8.3E-08)
      1      67       -0.303825    2.000000   ( 8.4E-08)
      1      44       -0.303601    2.000000   ( 5.5E-08)
      1      41       -0.299768    2.000000   ( 1.2E-07)
      1      66       -0.298710    2.000000   ( 9.9E-08)
      1      45       -0.297811    2.000000   ( 1.0E-07)

  [output of 226 eigenvalues skipped: maximum error = 1.3E-06]

      3       7        0.108141    2.000000   ( 5.3E-07)
      4       7        0.108141    2.000000   ( 5.3E-07)
      4       1        0.108141    2.000000   ( 2.7E-07)
      4      38        0.108141    2.000000   ( 2.7E-07)
      4       2        0.108141    2.000000   ( 2.7E-07)
      4       3        0.108141    2.000000   ( 2.7E-07)
      4       4        0.108141    2.000000   ( 2.8E-07)
      4       6        0.108141    2.000000   ( 2.8E-07)
      4       5        0.108141    2.000000   ( 2.8E-07)
      2      45        0.108745    0.000000   ( 3.0E-07)
      4      63        0.115467    0.000000   ( 2.7E-07)
      3      39        0.116351    0.000000   ( 2.3E-07)
      4      39        0.116351    0.000000   ( 2.2E-07)
      3      66        0.117759    0.000000   ( 3.2E-07)
      3      45        0.117788    0.000000   ( 2.4E-07)
      4      45        0.117788    0.000000   ( 3.1E-07)
      3      40        0.124923    0.000000   ( 5.2E-07)

  [output of 557 eigenvalues skipped: maximum error = 1.9E-02]

     12      36        0.671141    0.000000   ( 1.1E-02)
     12      59        0.679846    0.000000   ( 1.7E-02)
     11      58        0.686870    0.000000   ( 3.3E-04)
     11      56        0.688962    0.000000   ( 1.4E-02)
     12      56        0.692860    0.000000   ( 9.3E-03)
     12      58        0.705892    0.000000   ( 8.0E-03)
     11      57        0.708355    0.000000   ( 3.3E-03)
     12      57        0.714259    0.000000   ( 1.2E-02)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.123810
   2        Si  3p       0.128817
   3        Si  3s       0.123690
   4        Si  3p       0.128876
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044500
   1        Si  3s   3 3s  4.408       0.031771
   1        Si  3s   3 3s  4.408       0.031771
   1        Si  3s   3 3s  4.408       0.031771
   1        Si  3s   3 3s  4.408       0.031771
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   2        Si  3p   1 3s  0.000       0.044500
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   3        Si  3s   1 3s  4.408       0.031771
   3        Si  3s   1 3s  4.408       0.031771
   3        Si  3s   1 3s  4.408       0.031771
   3        Si  3s   1 3s  4.408       0.031771
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   4 3p  0.000       0.044498
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   3 3s  0.000       0.044498

Elapsed time for SCF step    10:          0.48
**********************************************************************


*********************** SCF CYCLE ITER #   11 ************************
 etot  = -7.76642800E+00 abs_ev   =  1.35E-06 rel_ev   =  3.17E-06
 ediff =        1.64E-06 abs_dens =  4.23E-06 rel_dens =  5.29E-07
Matrix vector products:   1700
Converged eigenvectors:    268

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      43       -0.305597    2.000000   ( 8.1E-09)
      1      68       -0.305597    2.000000   ( 8.2E-09)
      1      42       -0.304099    2.000000   ( 6.1E-09)
      1      67       -0.303823    2.000000   ( 6.2E-09)
      1      44       -0.303599    2.000000   ( 1.1E-08)
      1      41       -0.299766    2.000000   ( 1.0E-08)
      1      66       -0.298709    2.000000   ( 1.3E-08)
      1      45       -0.297809    2.000000   ( 1.2E-08)

  [output of 226 eigenvalues skipped: maximum error = 1.2E-07]

      3       7        0.108141    2.000000   ( 5.1E-08)
      4       7        0.108141    2.000000   ( 5.1E-08)
      4       1        0.108141    2.000000   ( 8.5E-08)
      4      38        0.108141    2.000000   ( 8.5E-08)
      4       3        0.108141    2.000000   ( 8.5E-08)
      4       2        0.108141    2.000000   ( 8.5E-08)
      4       4        0.108141    2.000000   ( 8.7E-08)
      4       6        0.108141    2.000000   ( 8.7E-08)
      4       5        0.108141    2.000000   ( 8.7E-08)
      2      45        0.108745    0.000000   ( 8.0E-08)
      4      63        0.115466    0.000000   ( 9.0E-08)
      3      39        0.116350    0.000000   ( 9.3E-08)
      4      39        0.116350    0.000000   ( 9.0E-08)
      3      66        0.117759    0.000000   ( 9.3E-08)
      3      45        0.117788    0.000000   ( 6.8E-08)
      4      45        0.117788    0.000000   ( 8.9E-08)
      3      40        0.124923    0.000000   ( 5.8E-08)

  [output of 557 eigenvalues skipped: maximum error = 1.7E-02]

     12      36        0.671093    0.000000   ( 9.0E-03)
     12      59        0.679268    0.000000   ( 9.2E-03)
     11      58        0.686870    0.000000   ( 1.8E-04)
     11      56        0.688581    0.000000   ( 8.6E-03)
     12      56        0.692743    0.000000   ( 4.7E-03)
     12      58        0.705817    0.000000   ( 6.1E-03)
     11      57        0.708337    0.000000   ( 2.3E-03)
     12      57        0.714034    0.000000   ( 9.3E-03)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.123809
   2        Si  3p       0.128817
   3        Si  3s       0.123689
   4        Si  3p       0.128876
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044500
   1        Si  3s   3 3s  4.408       0.031770
   1        Si  3s   3 3s  4.408       0.031770
   1        Si  3s   3 3s  4.408       0.031770
   1        Si  3s   3 3s  4.408       0.031770
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   2        Si  3p   1 3s  0.000       0.044500
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   3        Si  3s   1 3s  4.408       0.031770
   3        Si  3s   1 3s  4.408       0.031770
   3        Si  3s   1 3s  4.408       0.031770
   3        Si  3s   1 3s  4.408       0.031770
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   4 3p  0.000       0.044498
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   3 3s  0.000       0.044498

Elapsed time for SCF step    11:          0.44
**********************************************************************


*********************** SCF CYCLE ITER #   12 ************************
 etot  = -7.76642822E+00 abs_ev   =  1.51E-07 rel_ev   =  3.56E-07
 ediff =        2.19E-07 abs_dens =  7.00E-07 rel_dens =  8.75E-08
Matrix vector products:   1700
Converged eigenvectors:     60

#  State  KPoint  Eigenvalue [H]  Occupation    Error
      1      68       -0.305597    2.000000   ( 3.4E-08)
      1      43       -0.305597    2.000000   ( 3.4E-08)
      1      42       -0.304099    2.000000   ( 3.5E-08)
      1      67       -0.303823    2.000000   ( 3.3E-08)
      1      44       -0.303599    2.000000   ( 3.5E-08)
      1      41       -0.299766    2.000000   ( 3.7E-08)
      1      66       -0.298708    2.000000   ( 3.9E-08)
      1      45       -0.297809    2.000000   ( 3.7E-08)

  [output of 226 eigenvalues skipped: maximum error = 2.1E-07]

      3       7        0.108140    2.000000   ( 7.7E-08)
      4       7        0.108140    2.000000   ( 7.7E-08)
      4       1        0.108140    2.000000   ( 1.2E-07)
      4      38        0.108140    2.000000   ( 1.2E-07)
      4       3        0.108140    2.000000   ( 1.2E-07)
      4       2        0.108140    2.000000   ( 1.2E-07)
      4       4        0.108140    2.000000   ( 1.2E-07)
      4       6        0.108140    2.000000   ( 1.2E-07)
      4       5        0.108140    2.000000   ( 1.2E-07)
      2      45        0.108745    0.000000   ( 1.2E-07)
      4      63        0.115466    0.000000   ( 1.2E-07)
      3      39        0.116350    0.000000   ( 1.3E-07)
      4      39        0.116350    0.000000   ( 1.2E-07)
      3      66        0.117759    0.000000   ( 1.4E-07)
      3      45        0.117787    0.000000   ( 1.0E-07)
      4      45        0.117787    0.000000   ( 1.3E-07)
      3      40        0.124923    0.000000   ( 9.9E-08)

  [output of 557 eigenvalues skipped: maximum error = 1.6E-02]

     12      36        0.670932    0.000000   ( 4.5E-03)
     12      59        0.679031    0.000000   ( 1.8E-03)
     11      58        0.686870    0.000000   ( 7.4E-05)
     11      56        0.688409    0.000000   ( 4.4E-03)
     12      56        0.692708    0.000000   ( 2.5E-03)
     12      58        0.705711    0.000000   ( 2.1E-03)
     11      57        0.708324    0.000000   ( 1.1E-03)
     12      57        0.713787    0.000000   ( 3.3E-03)

Density of states:

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

Effective Hubbard U [H]:
 Orbital                    U
   1        Si  3s       0.123809
   2        Si  3p       0.128817
   3        Si  3s       0.123689
   4        Si  3p       0.128876
Effective intersite V [H]:
 Orbital              V
   1        Si  3s   2 3p  0.000       0.044500
   1        Si  3s   3 3s  4.408       0.031770
   1        Si  3s   3 3s  4.408       0.031770
   1        Si  3s   3 3s  4.408       0.031770
   1        Si  3s   3 3s  4.408       0.031770
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   1        Si  3s   4 3p  4.408       0.026458
   2        Si  3p   1 3s  0.000       0.044500
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   3 3s  4.408       0.026461
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   2        Si  3p   4 3p  4.408       0.068653
   3        Si  3s   1 3s  4.408       0.031770
   3        Si  3s   1 3s  4.408       0.031770
   3        Si  3s   1 3s  4.408       0.031770
   3        Si  3s   1 3s  4.408       0.031770
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   2 3p  4.408       0.026461
   3        Si  3s   4 3p  0.000       0.044498
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   1 3s  4.408       0.026459
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   2 3p  4.408       0.068653
   4        Si  3p   3 3s  0.000       0.044498

Elapsed time for SCF step    12:          0.28
**********************************************************************


             Info: Writing states. 2025/04/03 at 23:20:29


        Info: Finished writing states. 2025/04/03 at 23:20:29

Info: SCF converged in   12 iterations

Info: Number of matrix-vector products:      20400
Info: Finished writing information to 'restart/gs'.

             Calculation ended on 2025/04/03 at 23:20:29

                          Walltime:  08.478s

Octopus emitted 55 warnings.

Octopus used 4 experimental features:

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

  https://www.octopus-code.org/documentation/main/variables/execution/debug/experimentalfeatures

  or contact the octopus developers for details.

