------------------------------------------------------------
          Invoking FHI-aims ...

          When using FHI-aims, please cite the following reference:

            Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu,
            Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler,
            'Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals',
            Computer Physics Communications 180, 2175-2196 (2009)

          In addition, many other developments in FHI-aims are likely important for
          your particular application. A partial list of references is given at the end of
          this file. Thank you for giving credit to the authors of these developments.

          For any questions about FHI-aims, please visit our slack channel at

            https://fhi-aims.slack.com

          and our main development and support site at

            https://aims-git.rz-berlin.mpg.de .

          The latter site, in particular, has a wiki to collect information, as well
          as an issue tracker to log discussions, suggest improvements, and report issues
          or bugs. https://aims-git.rz-berlin.mpg.de is also the main development site
          of the project and all new and updated code versions can be obtained there.
          Please send an email to aims-coordinators@fhi-berlin.mpg.de and we will add
          you to these sites. They are for you and everyone is welcome there.

------------------------------------------------------------



  Date     :  20220721, Time     :  104219.894
  Time zero on CPU 1             :   0.747884000000000E+00  s.
  Internal wall clock time zero  :           427632139.894  s.

  FHI-aims created a unique identifier for this run for later identification
  aims_uuid : FCF5CFA8-BB83-43F5-AF91-7634BE0DAFD9

  Build configuration of the current instance of FHI-aims
  -------------------------------------------------------
  FHI-aims version      : 220619
  Commit number         : 375d76c9a
  CMake host system     : Linux-4.12.14-197.78_9.1.64-cray_shasta_c
  CMake version         : 3.22.1
  Fortran compiler      : /opt/cray/pe/craype/2.7.6/bin/ftn (GNU) version 10.2.0
  Fortran compiler flags: -O2 -fallow-argument-mismatch -ffree-line-length-none
  C compiler            : /opt/cray/pe/craype/2.7.6/bin/cc (GNU) version 10.2.0
  C compiler flags      : -O2
  Using MPI
  Using ScaLAPACK
  Using LibXC
  Using i-PI
  Using RLSY
  Linking against:

  Using      128 parallel tasks.
  Task        0 on host nid006216 reporting.
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  Performing system and environment tests:
  | Environment variable OMP_NUM_THREADS correctly set to 1.
  | Checking for ScaLAPACK...
  | Testing pdtran()...
  | All pdtran() tests passed.

  Obtaining array dimensions for all initial allocations:
  
  -----------------------------------------------------------------------
  Parsing control.in (first pass over file, find array dimensions only).
  The contents of control.in will be repeated verbatim below
  unless switched off by setting 'verbatim_writeout .false.' .
  in the first line of control.in .
  -----------------------------------------------------------------------
  
  xc               pbesol
  charge           0.
  spin             none
  relativistic atomic_zora scalar
  k_grid                16 16 12
  sc_accuracy_rho       1E-7
  include_spin_orbit
  output band   0.00000  0.00000  0.00000   0.50000  0.00000  0.50000   51 G  X
   output band   0.50000  0.00000  0.50000   0.50000  0.25000  0.75000   25 X  W
    output band   0.50000  0.25000  0.75000   0.37500  0.37500  0.75000   18 W  K
    output band   0.37500  0.37500  0.75000   0.00000  0.00000  0.00000   54 K  G
    output band   0.00000  0.00000  0.00000   0.50000  0.50000  0.50000   44 G  L
    output band   0.50000  0.50000  0.50000   0.62500  0.25000  0.62500   31 L  U
    output band   0.62500  0.25000  0.62500   0.50000  0.25000  0.75000   18 U  W
    output band   0.50000  0.25000  0.75000   0.50000  0.50000  0.50000   36 W  L
    output band   0.50000  0.50000  0.50000   0.37500  0.37500  0.75000   31 L  K
    output band   0.62500  0.25000  0.62500   0.50000  0.00000  0.50000   18 U  X
  output dos -10 10 51 0.1
  
  
  ################################################################################
  #
  #  FHI-aims code project
  #  Volker Blum, Fritz Haber Institute Berlin, 2009
  #
  #  Suggested "tight" defaults for Ba atom (to be pasted into control.in file)
  #
  #  The onset of the cutoff pot'l WAS set to 8 A by default, because the neutral
  #  Ba atom is a large atom. However, this is very expensive. The radius should be
  #  much smaller in real-world situations, where Ba will be ionic. Please check
  #  and reduce the cutoff radius explicitly.
  #
  #  2015/11/12 : f and g functions from tier2 added to default basis set choice.
  #               These functions make a difference in the "delta test".
  #               Reduced the default cutoff radius to 6AA. The free-atom 6s function
  #               requires more. However, 6AA is already VERY expensive for
  #               any production calculations. In fact, revisit this choice for
  #               ionic systems to see if a smaller cutoff radius will do.
  #
  ################################################################################
    species          Ba
  #     global species definitions
      nucleus        56
      mass           137.327
  #
      l_hartree      6
  #
      cut_pot        6.0  2.0  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base    65  7.0
      radial_multiplier  2
      angular_grids specified
        division   0.6752  110
        division   0.9746  194
        division   1.2241  302
        division   1.3850  434
  #      division   1.4734  590
  #      division   1.6010  770
  #      division   4.8366  974
  #      outer_grid  974
        outer_grid  434
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      6  s   2.
      valence      5  p   6.
      valence      4  d  10.
  #     ion occupancy
      ion_occ      6  s   1.
      ion_occ      5  p   6.
      ion_occ      4  d  10.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 2.65, 3.00, 3.50, 4.40, 5.50 Ang
  #
  ################################################################################
  #  "First tier" - improvements: -1277.43 meV to -9.16 meV
       ionic 5 d auto
       ionic 4 f auto
       hydro 3 p 2.7
       hydro 4 s 3.3
  #  "Second tier" - improvements: -64.04 (!) meV to -0.25 meV
       hydro 4 f 5.8
       hydro 5 g 7.4
  #     hydro 4 d 4.5
  #     hydro 6 h 11.2
  #     hydro 5 p 6.6
  #     hydro 2 s 3.2
  #  "Third tier" - max. impr. -1.16 meV, min. impr. -0.08 meV
  #     hydro 5 f 7.4
  #     hydro 5 g 10.8
  #     hydro 4 d 2.3
  #     hydro 4 p 3.7
  #     hydro 5 s 4.0
  #  Further functions - impr. -0.35 meV and below
  #     hydro 5 d 3.5
  #     hydro 6 d 0.4
  #     hydro 2 p 2.5
  #     hydro 5 f 12
  #     hydro 6 d 8.8
  ################################################################################
  #
  #  FHI-aims code project
  #  Volker Blum, Fritz Haber Institute Berlin, 2009
  #
  #  Suggested "tight" defaults for Zr atom (to be pasted into control.in file)
  #
  ################################################################################
    species          Zr
  #     global species definitions
      nucleus        40
      mass           91.224
  #
      l_hartree      6
  #
      cut_pot        4.0  2.0  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base    58  7.0
      radial_multiplier  2
      angular_grids specified
        division   0.3653   50
        division   0.8035  110
        division   1.2273  194
        division   1.4586  302
        division   1.6764  434
  #      division   1.9671  590
  #      division   2.1961  770
  #      division   2.3240  974
  #      division   3.4772 1202
  #      outer_grid  974
        outer_grid  434
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      5  s   2.
      valence      4  p   6.
      valence      4  d   2.
  #     ion occupancy
      ion_occ      5  s   1.
      ion_occ      4  p   6.
      ion_occ      4  d   1.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 1.9, 2.25, 3.00, 4.00 Ang
  #
  ################################################################################
  #  "First tier" - improvements: -605.96 meV to -18.06 meV
       hydro 4 f 7.2
       ionic 4 d auto
       ionic 5 p auto
       hydro 5 g 10.4
       ionic 5 s auto
  #  "Second tier" - improvements: -32.47 meV to -1.41 meV
  #     hydro 4 f 10.4
  #     hydro 6 h 14.8
  #     hydro 4 d 6.2
  #     hydro 4 p 4.4
  #     hydro 4 f 20
  #     hydro 5 s 6
  #  "Third tier" - improvements: -1.99 meV and lower.
  #     hydro 4 f 5.8
  #     hydro 5 g 10.8
  #     hydro 2 p 1
  #     hydro 3 d 8
  #     hydro 6 h 14.4
  #     hydro 1 s 0.9
  #  Further functions (approx -0.40 meV and below possible)
  ################################################################################
  #
  #  FHI-aims code project
  #  Volker Blum, Fritz Haber Institute Berlin, 2009
  #
  #  Suggested "tight" defaults for S atom (to be pasted into control.in file)
  #
  #  Revised Jan 04, 2011, following tests (SiC) done by Lydia Nemec:
  #     d and g functions of tier 2 now enabled by default.
  #
  ################################################################################
    species        S
  #     global species definitions
      nucleus             16
      mass                32.065
  #
      l_hartree           6
  #
      cut_pot             4.0          2.0  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base         44 7.0
      radial_multiplier   2
      angular_grids       specified
        division   0.4665  110
        division   0.5810  194
        division   0.7139  302
        division   0.8274  434
  #      division   0.9105  590
  #      division   1.0975  770
  #      division   1.2028  974
  #      outer_grid  974
        outer_grid  434
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      3  s   2.
      valence      3  p   4.
  #     ion occupancy
      ion_occ      3  s   1.
      ion_occ      3  p   3.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 1.6 A, 1.9 A, 2.5 A, 3.25 A, 4.0 A
  #
  ################################################################################
  #  "First tier" - improvements: -652.81 meV to -45.53 meV
       ionic 3 d auto
       hydro 2 p 1.8
       hydro 4 f 7
       ionic 3 s auto
  #  "Second tier" - improvements: -30.20 meV to -1.74 meV
       hydro 4 d 6.2
       hydro 5 g 10.8
  #     hydro 4 p 4.9
  #     hydro 5 f 10
  #     hydro 1 s 0.8
  #  "Third tier" - improvements: -1.04 meV to -0.20 meV
  #     hydro 3 d 3.9
  #     hydro 3 d 2.7
  #     hydro 5 g 12
  #     hydro 4 p 10.4
  #     hydro 5 f 12.4
  #     hydro 2 s 1.9
  #  "Fourth tier" - improvements: -0.35 meV to -0.06 meV
  #     hydro 4 d 10.4
  #     hydro 4 p 7.2
  #     hydro 4 d 10
  #     hydro 5 g 19.2
  #     hydro 4 s 12
  
  ################################################################################
  #
  # For methods that use the localized form of the "resolution of identity" for
  # the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
  # hybrid density functional calculations, the highest accuracy can be obtained by
  # uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
  # function to the construction of the product basis set for the expansion.
  # See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
  #
  ################################################################################
  #
  # for_aux hydro 5 g 6.0
  
  -----------------------------------------------------------------------
  Completed first pass over input file control.in .
  -----------------------------------------------------------------------
  
  
  -----------------------------------------------------------------------
  Parsing geometry.in (first pass over file, find array dimensions only).
  The contents of geometry.in will be repeated verbatim below
  unless switched off by setting 'verbatim_writeout .false.' .
  in the first line of geometry.in .
  -----------------------------------------------------------------------
  
  #
  # This is the geometry file that corresponds to the current relaxation step.
  # If you do not want this file to be written, set the "write_restart_geometry" flag to .false.
  #  aims_uuid : 4E64D123-7FDD-414B-A556-87A698A5BA4F
  #
  lattice_vector      1.81244629     -3.13924906      0.00000000
  lattice_vector      1.81244629      3.13924906      0.00000000
  lattice_vector      0.00000000      0.00000000      5.87293996
  atom_frac       0.00000000      0.00000000      0.00000000 Zr
  atom_frac       0.33333333      0.66666666      0.24780326 S
  atom_frac       0.66666666      0.33333333     -0.24780326 S
  #
  # What follows is the current estimated Hessian matrix constructed by the BFGS algorithm.
  # This is NOT the true Hessian matrix of the system.
  # If you do not want this information here, switch it off using the "hessian_to_restart_geometry" keyword.
  #
  trust_radius             0.0185107556
  hessian_block                1       1         190.734978           0.000000           0.000000           0.000000           0.00000
  hessian_block_lv             1       1          23.448114           8.891422           0.000000           8.891422           5.64098
  hessian_block_lv_atom        1       1          51.747666          32.125443           0.000000           0.000000           0.00000
  
  -----------------------------------------------------------------------
  Completed first pass over input file geometry.in .
  -----------------------------------------------------------------------
  

  Basic array size parameters:
  | Number of species                 :        3
  | Number of atoms                   :        3
  | Number of lattice vectors         :        3
  | Max. basis fn. angular momentum   :        4
  | Max. atomic/ionic basis occupied n:        6
  | Max. number of basis fn. types    :        3
  | Max. radial fns per species/type  :       12
  | Max. logarithmic grid size        :     1460
  | Max. radial integration grid size :      131
  | Max. angular integration grid size:      434
  | Max. angular grid division number :        8
  | Radial grid for Hartree potential :     1460
  | Number of spin channels           :        1

------------------------------------------------------------
          Reading file control.in.
------------------------------------------------------------
  XC: Using PBEsol gradient-corrected functionals.
  Charge =   0.000000E+00: Neutral system requested explicitly.
  Spin treatment: No spin polarisation.
  Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA.
  Found k-point grid:        16        16        12
  Convergence accuracy of self-consistent charge density:  0.1000E-06
  Calculating non-self-consistent second-variational spin-orbit coupling after scf-cycle

  Plot band    1
  | begin  0.000000  0.000000  0.000000
  | end    0.500000  0.000000  0.500000
  | number of points:   51

  Plot band    2
  | begin  0.500000  0.000000  0.500000
  | end    0.500000  0.250000  0.750000
  | number of points:   25

  Plot band    3
  | begin  0.500000  0.250000  0.750000
  | end    0.375000  0.375000  0.750000
  | number of points:   18

  Plot band    4
  | begin  0.375000  0.375000  0.750000
  | end    0.000000  0.000000  0.000000
  | number of points:   54

  Plot band    5
  | begin  0.000000  0.000000  0.000000
  | end    0.500000  0.500000  0.500000
  | number of points:   44

  Plot band    6
  | begin  0.500000  0.500000  0.500000
  | end    0.625000  0.250000  0.625000
  | number of points:   31

  Plot band    7
  | begin  0.625000  0.250000  0.625000
  | end    0.500000  0.250000  0.750000
  | number of points:   18

  Plot band    8
  | begin  0.500000  0.250000  0.750000
  | end    0.500000  0.500000  0.500000
  | number of points:   36

  Plot band    9
  | begin  0.500000  0.500000  0.500000
  | end    0.375000  0.375000  0.750000
  | number of points:   31

  Plot band   10
  | begin  0.625000  0.250000  0.625000
  | end    0.500000  0.000000  0.500000
  | number of points:   18
  Calculating density of states with
  | energy interval :-10.000000 10.000000
  | points & broadening :    51  0.100000

  Reading configuration options for species Ba                  .
  | Found nuclear charge :  56.0000
  | Found atomic mass :    137.32700000000000      amu
  | Found l_max for Hartree potential  :   6
  | Found cutoff potl. onset [A], width [A], scale factor :    6.00000    2.00000    1.00000
  | Threshold for basis-dependent cutoff potential is   0.100000E-03
  | Found data for basic radial integration grid :    65 points, outermost radius =    7.000 A
  | Found multiplier for basic radial grid :   2
  | Found angular grid specification: user-specified.
  | Specified grid contains     5 separate shells.
  | Check grid settings after all constraints further below.
  | Found free-atom valence shell :  6 s   2.000
  | Found free-atom valence shell :  5 p   6.000
  | Found free-atom valence shell :  4 d  10.000
  | Found free-ion valence shell :  6 s   1.000
  | Found free-ion valence shell :  5 p   6.000
  | Found free-ion valence shell :  4 d  10.000
  | Found ionic basis function :  5 d , default cutoff radius.
  | Found ionic basis function :  4 f , default cutoff radius.
  | Found hydrogenic basis function :  3 p   2.700
  | Found hydrogenic basis function :  4 s   3.300
  | Found hydrogenic basis function :  4 f   5.800
  | Found hydrogenic basis function :  5 g   7.400
  Species Ba                  : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species Ba: No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  | Will include ionic basis functions of  1.0-fold positive Ba                   ion.
  Species Ba: On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species Ba                  : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species Ba                  : Default cutoff onset for free atom density etc. : 0.60000000E+01 AA.
  Species Ba                  : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain   131 grid points.

  Reading configuration options for species Zr                  .
  | Found nuclear charge :  40.0000
  | Found atomic mass :    91.224000000000004      amu
  | Found l_max for Hartree potential  :   6
  | Found cutoff potl. onset [A], width [A], scale factor :    4.00000    2.00000    1.00000
  | Threshold for basis-dependent cutoff potential is   0.100000E-03
  | Found data for basic radial integration grid :    58 points, outermost radius =    7.000 A
  | Found multiplier for basic radial grid :   2
  | Found angular grid specification: user-specified.
  | Specified grid contains     6 separate shells.
  | Check grid settings after all constraints further below.
  | Found free-atom valence shell :  5 s   2.000
  | Found free-atom valence shell :  4 p   6.000
  | Found free-atom valence shell :  4 d   2.000
  | Found free-ion valence shell :  5 s   1.000
  | Found free-ion valence shell :  4 p   6.000
  | Found free-ion valence shell :  4 d   1.000
  | Found hydrogenic basis function :  4 f   7.200
  | Found ionic basis function :  4 d , default cutoff radius.
  | Found ionic basis function :  5 p , default cutoff radius.
  | Found hydrogenic basis function :  5 g  10.400
  | Found ionic basis function :  5 s , default cutoff radius.
  Species Zr                  : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species Zr: No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  | Will include ionic basis functions of  2.0-fold positive Zr                   ion.
  Species Zr: On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species Zr                  : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species Zr                  : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA.
  Species Zr                  : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain   117 grid points.

  Reading configuration options for species S                   .
  | Found nuclear charge :  16.0000
  | Found atomic mass :    32.064999999999998      amu
  | Found l_max for Hartree potential  :   6
  | Found cutoff potl. onset [A], width [A], scale factor :    4.00000    2.00000    1.00000
  | Threshold for basis-dependent cutoff potential is   0.100000E-03
  | Found data for basic radial integration grid :    44 points, outermost radius =    7.000 A
  | Found multiplier for basic radial grid :   2
  | Found angular grid specification: user-specified.
  | Specified grid contains     5 separate shells.
  | Check grid settings after all constraints further below.
  | Found free-atom valence shell :  3 s   2.000
  | Found free-atom valence shell :  3 p   4.000
  | Found free-ion valence shell :  3 s   1.000
  | Found free-ion valence shell :  3 p   3.000
  | Found ionic basis function :  3 d , default cutoff radius.
  | Found hydrogenic basis function :  2 p   1.800
  | Found hydrogenic basis function :  4 f   7.000
  | Found ionic basis function :  3 s , default cutoff radius.
  | Found hydrogenic basis function :  4 d   6.200
  | Found hydrogenic basis function :  5 g  10.800
  Species S                   : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species S : No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  | Will include ionic basis functions of  2.0-fold positive S                    ion.
  Species S : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species S                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species S                   : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA.
  Species S                   : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain    89 grid points.

  Finished reading input file 'control.in'.

------------------------------------------------------------


------------------------------------------------------------
          Reading geometry description geometry.in.
------------------------------------------------------------
  | The smallest distance between any two atoms is         2.54910665 AA.
  | The first atom of this pair is atom number                      2 .
  | The second atom of this pair is atom number                     1 .
  | Wigner-Seitz cell of the first atom image           0     1     0 .
  | (The Wigner-Seitz cell of the second atom is 0 0 0  by definition.)

  Symmetry information by spglib:
  | Precision set to  0.1E-04
  | Number of Operations  : 12
  | Space group           : 164
  | International         : P-3m1
  | Schoenflies           : D3d^3
  Input structure read successfully.
  The structure contains        3 atoms,  and a total of         72.000 electrons.

  Input geometry:
  | Unit cell:
  |        1.81244629       -3.13924906        0.00000000
  |        1.81244629        3.13924906        0.00000000
  |        0.00000000        0.00000000        5.87293996
  | Atomic structure:
  |       Atom                x [A]            y [A]            z [A]
  |    1: Species Zr            0.00000000        0.00000000        0.00000000
  |    2: Species S             1.81244627        1.04641634        1.45533367
  |    3: Species S             1.81244627       -1.04641634       -1.45533367

  Lattice parameters for 3D lattice (in Angstroms) :     3.624893    3.624893    5.872940
  Angle(s) between unit vectors (in degrees)       :    90.000000   90.000000  120.000000


  Quantities derived from the lattice vectors (in Angstrom^-1):
  | Reciprocal lattice vector 1:  1.733344 -1.000747  0.000000
  | Reciprocal lattice vector 2:  1.733344  1.000747  0.000000
  | Reciprocal lattice vector 3:  0.000000  0.000000  1.069853
  | Unit cell volume                               :   0.668308E+02  Angstrom^3

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Zr
       atom_frac         0.33333333        0.66666666        0.24780326  S
       atom_frac         0.66666666        0.33333333       -0.24780326  S


  Finished reading input file 'control.in'.


------------------------------------------------------------
          Reading geometry description geometry.in.
------------------------------------------------------------

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  Consistency checks for the contents of control.in are next.

  MPI_IN_PLACE appears to work with this MPI implementation.
  | Keeping use_mpi_in_place .true. (see manual).
  Target number of points in a grid batch is not set. Defaulting to  100
  Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning.
  Batch size limit is not set. Defaulting to    200
  By default, will store active basis functions for each batch.
  If in need of memory, prune_basis_once .false. can be used to disable this option.
  communication_type for Hartree potential was not specified.
  Defaulting to calc_hartree .
  Defaulting to Pulay charge density mixer.
  Pulay mixer: Number of relevant iterations not set.
  Defaulting to    8 iterations.
  Pulay mixer: Number of initial linear mixing iterations not set.
  Defaulting to    0 iterations.
  Work space size for distributed Hartree potential not set.
  Defaulting to   0.200000E+03 MB.
  Mixing parameter for charge density mixing has not been set.
  Using default: charge_mix_param =     0.0500.
  The mixing parameter will be adjusted in iteration number     2 of the first full s.c.f. cycle only.
  Algorithm-dependent basis array size parameters:
  | n_max_pulay                         :        8
  Maximum number of self-consistency iterations not provided.
  Presetting  1000 iterations.
  Presetting      1001 iterations before the initial mixing cycle
  is restarted anyway using the sc_init_iter criterion / keyword.
  Presetting a factor      1.000 between actual scf density residual
  and density convergence criterion sc_accuracy_rho below which sc_init_iter
  takes no effect.
  Calculation of forces was not defined in control.in. No forces will be calculated.
  Geometry relaxation not requested: no relaxation will be performed.
  No accuracy limit for integral partition fn. given. Defaulting to  0.1000E-14.
  No threshold value for u(r) in integrations given. Defaulting to  0.1000E-05.
  No occupation type (smearing scheme) given. Defaulting to Gaussian broadening, width =  0.1000E-01 eV.
  The width will be adjusted in iteration number     2 of the first full s.c.f. cycle only.
  S.C.F. convergence parameters will be adjusted in iteration number     2 of the first full s.c.f. cycle only.
  No accuracy for occupation numbers given. Defaulting to  0.1000E-12.
  No threshold value for occupation numbers given. Defaulting to  0.0000E+00.
  No accuracy for fermi level given. Defaulting to  0.1000E-19.
  Maximum # of iterations to find E_F not set. Defaulting to  200.
  Preferred method for the eigenvalue solver ('KS_method') not specified in 'control.in'.
  Defaulting to serial version, LAPACK (via ELSI), since more k-points than CPUs available.
  Will not use alltoall communication since running on < 1024 CPUs.
  Threshold for basis singularities not set.
  Default threshold for basis singularities:  0.1000E-04
  partition_type (choice of integration weights) for integrals was not specified.
  | Using a version of the partition function of Stratmann and coworkers ('stratmann_sparse').
  | At each grid point, the set of atoms used to build the partition table is smoothly restricted to
  | only those atoms whose free-atom density would be non-zero at that grid point.
  Partitioning for Hartree potential was not defined. Using partition_type for integrals.
  | Adjusted default value of keyword multip_moments_threshold to:       0.10000000E-11
  | This value may affect high angular momentum components of the Hartree potential in periodic systems.
  Angular momentum expansion for Kerker preconditioner not set explicitly.
  | Using default value of   0
  No explicit requirement for turning off preconditioner.
  | By default, it will be turned off when the charge convergence reaches
  | sc_accuracy_rho  =   0.100000E-06
  No special mixing parameter while Kerker preconditioner is on.
  Using default: charge_mix_param =     0.0500.
  No q(lm)/r^(l+1) cutoff set for long-range Hartree potential.
  | Using default value of  0.100000E-09 .
  | Verify using the multipole_threshold keyword.
  Defaulting to new monopole extrapolation.
  Density update method: automatic selection selected.
  Using density matrix based charge density update.
  Using density matrix based charge density update.
  Using packed matrix style: index .
  Defaulting to use time-reversal symmetry for k-point grid.
  Charge integration errors on the 3D integration grid will be compensated
  by explicit normalization and distribution of residual charges.
  Use the "compensate_multipole_errors" flag to change this behaviour.
  Set 'collect_eigenvectors' to be '.true.' for all serial calculations. This is mandatory.
  Set 'collect_eigenvectors' to be '.true.' for KS_method lapack_fast and serial.

  Consistency checks for the contents of geometry.in are next.


  Range separation radius for Ewald summation (hartree_convergence_parameter):      4.04353314 bohr.
  Number of empty states per atom not set in control.in - providing a guess from actual geometry.
  | Total number of empty states used during s.c.f. cycle:       12
  If you use a very high smearing, use empty_states (per atom!) in control.in to increase this value.

  Structure-dependent array size parameters: 
  | Maximum number of distinct radial functions  :       44
  | Maximum number of basis functions            :      127
  | Number of Kohn-Sham states (occupied + empty):       48
------------------------------------------------------------

------------------------------------------------------------
          Preparing all fixed parts of the calculation.
------------------------------------------------------------
  Determining machine precision:
     2.2250738585072014E-308
  Setting up grids for atomic and cluster calculations.

  Creating wave function, potential, and density for free atoms.
  Runtime choices for atomic solver:
  | atomic solver xc        : PBE
  | compute density gradient: 1
  | compute kinetic density : F

  Species: Ba

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000     -1428.759176    -38878.5153
    2    0           2.0000      -218.156321     -5936.3355
    3    0           2.0000       -45.759571     -1245.1813
    4    0           2.0000        -8.961354      -243.8508
    5    0           2.0000        -1.235311       -33.6145
    6    0           2.0000        -0.117372        -3.1939
    2    1           6.0000      -195.503522     -5319.9215
    3    1           6.0000       -38.566500     -1049.4479
    4    1           6.0000        -6.648037      -180.9023
    5    1           6.0000        -0.686503       -18.6807
    3    2          10.0000       -28.146810      -765.9137
    4    2          10.0000        -3.294406       -89.6453


  Species: Zr

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000      -668.722933    -18196.8768
    2    0           2.0000       -91.076987     -2478.3309
    3    0           2.0000       -14.873383      -404.7254
    4    0           2.0000        -1.994212       -54.2653
    5    0           2.0000        -0.156460        -4.2575
    2    1           6.0000       -81.194469     -2209.4139
    3    1           6.0000       -11.667913      -317.5001
    4    1           6.0000        -1.184217       -32.2242
    3    2          10.0000        -6.414313      -174.5423
    4    2           2.0000        -0.125045        -3.4027


  Species: S

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000       -88.680731     -2413.1255
    2    0           2.0000        -7.781719      -211.7513
    3    0           2.0000        -0.633662       -17.2428
    2    1           6.0000        -5.751976      -156.5192
    3    1           4.0000        -0.257086        -6.9957


  Adding cutoff potential to free-atom effective potential.
  Creating fixed part of basis set: Ionic, confined, hydrogenic.

  Ba                   ion:

  List of free ionic orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]
    1    0     -1428.980456    -38884.5366
    2    0      -218.370478     -5942.1630
    3    0       -45.972614     -1250.9785
    4    0        -9.173714      -249.6295
    5    0        -1.445296       -39.3285
    6    0        -0.278663        -7.5828
    2    1      -195.717553     -5325.7456
    3    1       -38.779502     -1055.2439
    4    1        -6.860306      -186.6784
    5    1        -0.894905       -24.3516
    3    2       -28.359770      -771.7086
    4    2        -3.506466       -95.4158


  List of ionic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    5    2        -0.260030        -7.0758       7.007670
    4    3        -0.142743        -3.8842       7.093864


  Ba                   hydrogenic:

  List of hydrogenic basis orbitals: 
    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
    3    1         2.700000       -11.0183           0.585865           2.360755           7.358861
    4    0         3.300000        -9.1387           0.118110           3.896996           7.449375
    4    3         5.800000       -28.6057           1.465516           1.465516           5.905331
    5    4         7.400000       -29.8017           1.782126           1.782126           6.354768


  Zr                   ion:

  List of free ionic orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]
    1    0      -669.421026    -18215.8729
    2    0       -91.769634     -2497.1788
    3    0       -15.560469      -423.4219
    4    0        -2.663352       -72.4735
    5    0        -0.640863       -17.4388
    2    1       -81.886574     -2228.2470
    3    1       -12.354892      -336.1937
    4    1        -1.844122       -50.1811
    3    2        -7.101714      -193.2475
    4    2        -0.726930       -19.7808


  List of ionic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    4    2        -0.726920       -19.7805       5.008334
    5    1        -0.469561       -12.7774       5.455794
    5    0        -0.640774       -17.4363       5.389503


  Zr                   hydrogenic:

  List of hydrogenic basis orbitals: 
    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
    4    3         7.200000       -44.0822           1.169212           1.169212           5.008334
    5    4        10.400000       -58.8635           1.273673           1.273673           4.887365


  S                    ion:

  List of free ionic orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]
    1    0       -89.703778     -2440.9640
    2    0        -8.775428      -238.7916
    3    0        -1.470343       -40.0101
    2    1        -6.747660      -183.6132
    3    1        -1.048627       -28.5346


  List of ionic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    3    2        -0.495605       -13.4861       5.386362
    3    0        -1.470336       -40.0099       3.967934


  S                    hydrogenic:

  List of hydrogenic basis orbitals: 
    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
    2    1         1.800000       -11.0118           1.168531           1.168531           5.452614
    4    3         7.000000       -41.6672           1.212182           1.212182           5.066981
    4    2         6.200000       -32.6848           0.582121           1.814567           5.386362
    5    4        10.800000       -63.4785           1.227092           1.227092           4.766538

  Creating atomic-like basis functions for current effective potential.

  Species Ba                  :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0     -1428.759176    -38878.5153       0.181180
    2    0      -218.156321     -5936.3355       0.481781
    3    0       -45.759571     -1245.1813       1.053516
    4    0        -8.961354      -243.8508       2.303735
    5    0        -1.235311       -33.6145       5.905331
    6    0        -0.117372        -3.1939       7.358861
    2    1      -195.503522     -5319.9215       0.493705
    3    1       -38.566500     -1049.4479       1.119920
    4    1        -6.648037      -180.9023       2.603304
    5    1        -0.686503       -18.6807       6.838410
    3    2       -28.146810      -765.9137       1.250174
    4    2        -3.294406       -89.6453       3.490975


  Species Zr                  :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0      -668.722933    -18196.8768       0.259930
    2    0       -91.076987     -2478.3309       0.725827
    3    0       -14.873383      -404.7254       1.771771
    4    0        -1.994212       -54.2653       4.541709
    5    0        -0.156460        -4.2575       5.455794
    2    1       -81.194469     -2209.4139       0.743792
    3    1       -11.667913      -317.5001       1.930067
    4    1        -1.184217       -32.2242       5.008334
    3    2        -6.414313      -174.5423       2.434714
    4    2        -0.125045        -3.4027       5.389503


  Species S                   :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0       -88.680731     -2413.1255       0.682391
    2    0        -7.781719      -211.7513       2.289014
    3    0        -0.633662       -17.2428       5.256262
    2    1        -5.751976      -156.5192       2.555240
    3    1        -0.257086        -6.9957       5.386362

  Assembling full basis from fixed parts.
  | Species Ba :   atomic orbital   1 s accepted.
  | Species Ba :   atomic orbital   2 s accepted.
  | Species Ba :   atomic orbital   3 s accepted.
  | Species Ba :   atomic orbital   4 s accepted.
  | Species Ba :   atomic orbital   5 s accepted.
  | Species Ba :   atomic orbital   6 s accepted.
  | Species Ba :    hydro orbital   4 s accepted.
  | Species Ba :   atomic orbital   2 p accepted.
  | Species Ba :   atomic orbital   3 p accepted.
  | Species Ba :   atomic orbital   4 p accepted.
  | Species Ba :   atomic orbital   5 p accepted.
  | Species Ba :    hydro orbital   3 p accepted.
  | Species Ba :   atomic orbital   3 d accepted.
  | Species Ba :   atomic orbital   4 d accepted.
  | Species Ba :    ionic orbital   5 d accepted.
  | Species Ba :    hydro orbital   4 f accepted.
  | Species Ba :    ionic orbital   4 f accepted.
  | Species Ba :    hydro orbital   5 g accepted.
  | Species Zr :   atomic orbital   1 s accepted.
  | Species Zr :   atomic orbital   2 s accepted.
  | Species Zr :   atomic orbital   3 s accepted.
  | Species Zr :   atomic orbital   4 s accepted.
  | Species Zr :    ionic orbital   5 s accepted.
  | Species Zr :   atomic orbital   5 s accepted.
  | Species Zr :   atomic orbital   2 p accepted.
  | Species Zr :   atomic orbital   3 p accepted.
  | Species Zr :   atomic orbital   4 p accepted.
  | Species Zr :    ionic orbital   5 p accepted.
  | Species Zr :   atomic orbital   3 d accepted.
  | Species Zr :    ionic orbital   4 d accepted.
  | Species Zr :   atomic orbital   4 d accepted.
  | Species Zr :    hydro orbital   4 f accepted.
  | Species Zr :    hydro orbital   5 g accepted.
  | Species S :   atomic orbital   1 s accepted.
  | Species S :   atomic orbital   2 s accepted.
  | Species S :    ionic orbital   3 s accepted.
  | Species S :   atomic orbital   3 s accepted.
  | Species S :   atomic orbital   2 p accepted.
  | Species S :   atomic orbital   3 p accepted.
  | Species S :    hydro orbital   2 p accepted.
  | Species S :    ionic orbital   3 d accepted.
  | Species S :    hydro orbital   4 d accepted.
  | Species S :    hydro orbital   4 f accepted.
  | Species S :    hydro orbital   5 g accepted.

  Basis size parameters after reduction:
  | Total number of radial functions:       44
  | Total number of basis functions :      127

  Per-task memory consumption for arrays in subroutine allocate_ext:
  |          16.451288MB.
  Testing on-site integration grid accuracy.
  |  Species  Function  <phi|h_atom|phi> (log., in eV)  <phi|h_atom|phi> (rad., in eV)
           1        1             -38878.5152842456             -38878.5102682711
           1        2              -5936.3355416432              -5936.3354463181
           1        3              -1245.1812725370              -1245.1812651319
           1        4               -243.8508498583               -243.8508475766
           1        5                -33.6145129113                -33.6145123744
           1        6                 -3.1953474132                 -3.1940995993
           1        7                  1.7217240859                  1.7400532086
           1        8              -5319.9215180603              -5319.9215128547
           1        9              -1049.4478540965              -1049.4478516474
           1       10               -180.9022912879               -180.9022896989
           1       11                -18.6806852844                -18.6806849603
           1       12                 -0.6584997172                 -0.6579606663
           1       13               -765.9136710812               -765.9136703559
           1       14                -89.6453457527                -89.6453448903
           1       15                 -1.8801763382                 -1.8802515933
           1       16                  8.1569476582                  8.1569486797
           1       17                  8.6054070843                  8.6053383614
           1       18                 17.5600091881                 17.5599879188
           2       19             -18196.8768435665             -18196.8755705220
           2       20              -2478.3309144498              -2478.3308916069
           2       21               -404.7253557491               -404.7253534742
           2       22                -54.2652640714                -54.2652635286
           2       23                 -3.7119764275                 -3.7119846577
           2       24                  4.5875772639                  4.5868905659
           2       25              -2209.4139097225              -2209.4139071812
           2       26               -317.5000788444               -317.5000777556
           2       27                -32.2241784576                -32.2241781542
           2       28                 -0.3319152745                 -0.3319660629
           2       29               -174.5423275335               -174.5423272575
           2       30                 -3.0504029429                 -3.0504025329
           2       31                  4.9970437712                  4.9966978803
           2       32                 16.8632595236                 16.8632598612
           2       33                 37.0867992037                 37.0867988501
           3       34              -2413.1254568977              -2413.1254096663
           3       35               -211.7513411281               -211.7513404762
           3       36                -16.9725280787                -16.9725279206
           3       37                  7.6024436204                  7.6024549059
           3       38               -156.5192206929               -156.5192205451
           3       39                 -6.9959757887                 -6.9959777655
           3       40                  6.8896462808                  6.8895564741
           3       41                  6.0214250550                  6.0214220200
           3       42                 19.6206468977                 19.6206494558
           3       43                 24.7008710786                 24.7008710738
           3       44                 47.5292252001                 47.5292260486

  Preparing densities etc. for the partition functions (integrals / Hartree potential).

  Preparations completed.
  max(cpu_time)          :      0.591 s.
  Wall clock time (cpu1) :      0.644 s.
------------------------------------------------------------

  Initializing index lists of integration centers etc. from given atomic structure:
  Mapping all atomic coordinates to central unit cell.

  Initializing the k-points
  Using symmetry for reducing the k-points
  | k-points reduced from:     3072 to     1540
  | Number of k-points                             :      1540
  The eigenvectors in the calculations are COMPLEX.
  | K-points in task   0:        12
  | K-points in task   1:        13
  | K-points in task   2:        13
  | K-points in task   3:        13
  | K-points in task   4:        13
  | K-points in task   5:        12
  | K-points in task   6:        12
  | K-points in task   7:        12
  | K-points in task   8:        12
  | K-points in task   9:        12
  | K-points in task  10:        12
  | K-points in task  11:        12
  | K-points in task  12:        12
  | K-points in task  13:        12
  | K-points in task  14:        12
  | K-points in task  15:        12
  | K-points in task  16:        12
  | K-points in task  17:        12
  | K-points in task  18:        12
  | K-points in task  19:        12
  | K-points in task  20:        12
  | K-points in task  21:        12
  | K-points in task  22:        12
  | K-points in task  23:        12
  | K-points in task  24:        12
  | K-points in task  25:        12
  | K-points in task  26:        12
  | K-points in task  27:        12
  | K-points in task  28:        12
  | K-points in task  29:        12
  | K-points in task  30:        12
  | K-points in task  31:        12
  | K-points in task  32:        12
  | K-points in task  33:        12
  | K-points in task  34:        12
  | K-points in task  35:        12
  | K-points in task  36:        12
  | K-points in task  37:        12
  | K-points in task  38:        12
  | K-points in task  39:        12
  | K-points in task  40:        12
  | K-points in task  41:        12
  | K-points in task  42:        12
  | K-points in task  43:        12
  | K-points in task  44:        12
  | K-points in task  45:        12
  | K-points in task  46:        12
  | K-points in task  47:        12
  | K-points in task  48:        12
  | K-points in task  49:        12
  | K-points in task  50:        12
  | K-points in task  51:        12
  | K-points in task  52:        12
  | K-points in task  53:        12
  | K-points in task  54:        12
  | K-points in task  55:        12
  | K-points in task  56:        12
  | K-points in task  57:        12
  | K-points in task  58:        12
  | K-points in task  59:        12
  | K-points in task  60:        12
  | K-points in task  61:        12
  | K-points in task  62:        12
  | K-points in task  63:        12
  | K-points in task  64:        12
  | K-points in task  65:        12
  | K-points in task  66:        12
  | K-points in task  67:        12
  | K-points in task  68:        12
  | K-points in task  69:        12
  | K-points in task  70:        12
  | K-points in task  71:        12
  | K-points in task  72:        12
  | K-points in task  73:        12
  | K-points in task  74:        12
  | K-points in task  75:        12
  | K-points in task  76:        12
  | K-points in task  77:        12
  | K-points in task  78:        12
  | K-points in task  79:        12
  | K-points in task  80:        12
  | K-points in task  81:        12
  | K-points in task  82:        12
  | K-points in task  83:        12
  | K-points in task  84:        12
  | K-points in task  85:        12
  | K-points in task  86:        12
  | K-points in task  87:        12
  | K-points in task  88:        12
  | K-points in task  89:        12
  | K-points in task  90:        12
  | K-points in task  91:        12
  | K-points in task  92:        12
  | K-points in task  93:        12
  | K-points in task  94:        12
  | K-points in task  95:        12
  | K-points in task  96:        12
  | K-points in task  97:        12
  | K-points in task  98:        12
  | K-points in task  99:        12
  | K-points in task 100:        12
  | K-points in task 101:        12
  | K-points in task 102:        12
  | K-points in task 103:        12
  | K-points in task 104:        12
  | K-points in task 105:        12
  | K-points in task 106:        12
  | K-points in task 107:        12
  | K-points in task 108:        12
  | K-points in task 109:        12
  | K-points in task 110:        12
  | K-points in task 111:        12
  | K-points in task 112:        12
  | K-points in task 113:        12
  | K-points in task 114:        12
  | K-points in task 115:        12
  | K-points in task 116:        12
  | K-points in task 117:        12
  | K-points in task 118:        12
  | K-points in task 119:        12
  | K-points in task 120:        12
  | K-points in task 121:        12
  | K-points in task 122:        12
  | K-points in task 123:        12
  | K-points in task 124:        12
  | K-points in task 125:        12
  | K-points in task 126:        12
  | K-points in task 127:        12
  | Number of basis functions in the Hamiltonian integrals :      4085
  | Number of basis functions in a single unit cell        :       127
  | Number of centers in hartree potential         :       943
  | Number of centers in hartree multipole         :       509
  | Number of centers in electron density summation:       367
  | Number of centers in basis integrals           :       401
  | Number of centers in integrals                 :       153
  | Number of centers in hamiltonian               :       845
  | Consuming       7122 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :        2025
  | Number of super-cells (after PM_index) [n_cells]             :         296
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         296
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :      460838

------------------------------------------------------------
          Begin self-consistency loop: Initialization.

          Date     :  20220721, Time     :  104221.170
------------------------------------------------------------
  | Estimated reciprocal-space cutoff momentum G_max:         2.39961332 bohr^-1 .
  | Reciprocal lattice points for long-range Hartree potential:      98
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  | Number of batches:      886
  | Maximal batch size:     119
  | Minimal batch size:      52
  | Average batch size:      80.941
  | Standard deviation of batch sizes:      15.989

  Integration load balanced across   128 MPI tasks.
  Work distribution over tasks is as follows:
  Task     0 has        532 integration points.
  Task     1 has        588 integration points.
  Task     2 has        535 integration points.
  Task     3 has        582 integration points.
  Task     4 has        529 integration points.
  Task     5 has        574 integration points.
  Task     6 has        559 integration points.
  Task     7 has        560 integration points.
  Task     8 has        581 integration points.
  Task     9 has        531 integration points.
  Task    10 has        572 integration points.
  Task    11 has        587 integration points.
  Task    12 has        529 integration points.
  Task    13 has        546 integration points.
  Task    14 has        528 integration points.
  Task    15 has        528 integration points.
  Task    16 has        563 integration points.
  Task    17 has        572 integration points.
  Task    18 has        584 integration points.
  Task    19 has        580 integration points.
  Task    20 has        531 integration points.
  Task    21 has        591 integration points.
  Task    22 has        529 integration points.
  Task    23 has        577 integration points.
  Task    24 has        534 integration points.
  Task    25 has        591 integration points.
  Task    26 has        593 integration points.
  Task    27 has        537 integration points.
  Task    28 has        542 integration points.
  Task    29 has        563 integration points.
  Task    30 has        541 integration points.
  Task    31 has        628 integration points.
  Task    32 has        570 integration points.
  Task    33 has        550 integration points.
  Task    34 has        576 integration points.
  Task    35 has        556 integration points.
  Task    36 has        596 integration points.
  Task    37 has        572 integration points.
  Task    38 has        534 integration points.
  Task    39 has        578 integration points.
  Task    40 has        535 integration points.
  Task    41 has        571 integration points.
  Task    42 has        627 integration points.
  Task    43 has        529 integration points.
  Task    44 has        593 integration points.
  Task    45 has        552 integration points.
  Task    46 has        559 integration points.
  Task    47 has        529 integration points.
  Task    48 has        533 integration points.
  Task    49 has        531 integration points.
  Task    50 has        565 integration points.
  Task    51 has        538 integration points.
  Task    52 has        587 integration points.
  Task    53 has        583 integration points.
  Task    54 has        538 integration points.
  Task    55 has        566 integration points.
  Task    56 has        532 integration points.
  Task    57 has        584 integration points.
  Task    58 has        552 integration points.
  Task    59 has        562 integration points.
  Task    60 has        568 integration points.
  Task    61 has        568 integration points.
  Task    62 has        589 integration points.
  Task    63 has        563 integration points.
  Task    64 has        577 integration points.
  Task    65 has        543 integration points.
  Task    66 has        541 integration points.
  Task    67 has        578 integration points.
  Task    68 has        529 integration points.
  Task    69 has        581 integration points.
  Task    70 has        564 integration points.
  Task    71 has        586 integration points.
  Task    72 has        631 integration points.
  Task    73 has        528 integration points.
  Task    74 has        571 integration points.
  Task    75 has        536 integration points.
  Task    76 has        538 integration points.
  Task    77 has        583 integration points.
  Task    78 has        542 integration points.
  Task    79 has        579 integration points.
  Task    80 has        587 integration points.
  Task    81 has        528 integration points.
  Task    82 has        540 integration points.
  Task    83 has        531 integration points.
  Task    84 has        551 integration points.
  Task    85 has        563 integration points.
  Task    86 has        589 integration points.
  Task    87 has        534 integration points.
  Task    88 has        566 integration points.
  Task    89 has        528 integration points.
  Task    90 has        594 integration points.
  Task    91 has        575 integration points.
  Task    92 has        560 integration points.
  Task    93 has        531 integration points.
  Task    94 has        554 integration points.
  Task    95 has        561 integration points.
  Task    96 has        527 integration points.
  Task    97 has        531 integration points.
  Task    98 has        570 integration points.
  Task    99 has        532 integration points.
  Task   100 has        526 integration points.
  Task   101 has        576 integration points.
  Task   102 has        573 integration points.
  Task   103 has        589 integration points.
  Task   104 has        575 integration points.
  Task   105 has        563 integration points.
  Task   106 has        587 integration points.
  Task   107 has        623 integration points.
  Task   108 has        585 integration points.
  Task   109 has        592 integration points.
  Task   110 has        574 integration points.
  Task   111 has        562 integration points.
  Task   112 has        535 integration points.
  Task   113 has        590 integration points.
  Task   114 has        526 integration points.
  Task   115 has        526 integration points.
  Task   116 has        543 integration points.
  Task   117 has        568 integration points.
  Task   118 has        528 integration points.
  Task   119 has        562 integration points.
  Task   120 has        527 integration points.
  Task   121 has        572 integration points.
  Task   122 has        567 integration points.
  Task   123 has        565 integration points.
  Task   124 has        529 integration points.
  Task   125 has        577 integration points.
  Task   126 has        580 integration points.
  Task   127 has        532 integration points.
  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
  | initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free
  | (-- VB: in principle, multipole_radius_free should be larger, hence this output)
  | Species        1: Confinement radius =              8.000000000000000 AA, multipole_radius_free =              8.016324652127386 AA.
  | Species        1: outer_partition_radius set to              8.016324652127386 AA .
  | Species        2: Confinement radius =              6.000000000000000 AA, multipole_radius_free =              6.016333975203386 AA.
  | Species        2: outer_partition_radius set to              6.016333975203386 AA .
  | Species        3: Confinement radius =              6.000000000000000 AA, multipole_radius_free =              6.012827091137924 AA.
  | Species        3: outer_partition_radius set to              6.012827091137924 AA .
  | The sparse table of interatomic distances needs       1439.14 kbyte instead of      1286.41 kbyte of memory.
  | Using the partition_type stratmann_smoother will reduce your memory usage.
  | Net number of integration points:    71714
  | of which are non-zero points    :    57668
  | Numerical average free-atom electrostatic potential    :    -15.47078122 eV
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999095593
  | Charge integration error                      :      -0.0000904407
  | Normalization factor for density and gradient :       1.0000012561
  Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999095593
  | Charge integration error                      :      -0.0000904407
  | Normalization factor for density and gradient :       1.0000012561
  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
  | Maximal number of non-zero basis functions:     1324 in task     0
  | Maximal number of non-zero basis functions:     1260 in task     1
  | Maximal number of non-zero basis functions:     1231 in task     2
  | Maximal number of non-zero basis functions:     1234 in task     3
  | Maximal number of non-zero basis functions:     1236 in task     4
  | Maximal number of non-zero basis functions:     1230 in task     5
  | Maximal number of non-zero basis functions:     1209 in task     6
  | Maximal number of non-zero basis functions:     1205 in task     7
  | Maximal number of non-zero basis functions:     1243 in task     8
  | Maximal number of non-zero basis functions:     1206 in task     9
  | Maximal number of non-zero basis functions:     1322 in task    10
  | Maximal number of non-zero basis functions:     1240 in task    11
  | Maximal number of non-zero basis functions:     1307 in task    12
  | Maximal number of non-zero basis functions:     1266 in task    13
  | Maximal number of non-zero basis functions:     1297 in task    14
  | Maximal number of non-zero basis functions:     1279 in task    15
  | Maximal number of non-zero basis functions:     1296 in task    16
  | Maximal number of non-zero basis functions:     1203 in task    17
  | Maximal number of non-zero basis functions:     1298 in task    18
  | Maximal number of non-zero basis functions:     1256 in task    19
  | Maximal number of non-zero basis functions:     1230 in task    20
  | Maximal number of non-zero basis functions:     1249 in task    21
  | Maximal number of non-zero basis functions:     1221 in task    22
  | Maximal number of non-zero basis functions:     1284 in task    23
  | Maximal number of non-zero basis functions:     1281 in task    24
  | Maximal number of non-zero basis functions:     1290 in task    25
  | Maximal number of non-zero basis functions:     1256 in task    26
  | Maximal number of non-zero basis functions:     1186 in task    27
  | Maximal number of non-zero basis functions:     1224 in task    28
  | Maximal number of non-zero basis functions:     1291 in task    29
  | Maximal number of non-zero basis functions:     1287 in task    30
  | Maximal number of non-zero basis functions:     1275 in task    31
  | Maximal number of non-zero basis functions:     1269 in task    32
  | Maximal number of non-zero basis functions:     1176 in task    33
  | Maximal number of non-zero basis functions:     1191 in task    34
  | Maximal number of non-zero basis functions:     1204 in task    35
  | Maximal number of non-zero basis functions:     1269 in task    36
  | Maximal number of non-zero basis functions:     1203 in task    37
  | Maximal number of non-zero basis functions:     1136 in task    38
  | Maximal number of non-zero basis functions:     1298 in task    39
  | Maximal number of non-zero basis functions:     1209 in task    40
  | Maximal number of non-zero basis functions:     1211 in task    41
  | Maximal number of non-zero basis functions:     1352 in task    42
  | Maximal number of non-zero basis functions:     1197 in task    43
  | Maximal number of non-zero basis functions:     1279 in task    44
  | Maximal number of non-zero basis functions:     1223 in task    45
  | Maximal number of non-zero basis functions:     1179 in task    46
  | Maximal number of non-zero basis functions:     1164 in task    47
  | Maximal number of non-zero basis functions:     1149 in task    48
  | Maximal number of non-zero basis functions:     1340 in task    49
  | Maximal number of non-zero basis functions:     1319 in task    50
  | Maximal number of non-zero basis functions:     1288 in task    51
  | Maximal number of non-zero basis functions:     1281 in task    52
  | Maximal number of non-zero basis functions:     1217 in task    53
  | Maximal number of non-zero basis functions:     1177 in task    54
  | Maximal number of non-zero basis functions:     1203 in task    55
  | Maximal number of non-zero basis functions:     1281 in task    56
  | Maximal number of non-zero basis functions:     1319 in task    57
  | Maximal number of non-zero basis functions:     1317 in task    58
  | Maximal number of non-zero basis functions:     1310 in task    59
  | Maximal number of non-zero basis functions:     1342 in task    60
  | Maximal number of non-zero basis functions:     1282 in task    61
  | Maximal number of non-zero basis functions:     1251 in task    62
  | Maximal number of non-zero basis functions:     1277 in task    63
  | Maximal number of non-zero basis functions:     1136 in task    64
  | Maximal number of non-zero basis functions:     1255 in task    65
  | Maximal number of non-zero basis functions:     1209 in task    66
  | Maximal number of non-zero basis functions:     1228 in task    67
  | Maximal number of non-zero basis functions:     1197 in task    68
  | Maximal number of non-zero basis functions:     1238 in task    69
  | Maximal number of non-zero basis functions:     1253 in task    70
  | Maximal number of non-zero basis functions:     1199 in task    71
  | Maximal number of non-zero basis functions:     1230 in task    72
  | Maximal number of non-zero basis functions:     1232 in task    73
  | Maximal number of non-zero basis functions:     1211 in task    74
  | Maximal number of non-zero basis functions:     1272 in task    75
  | Maximal number of non-zero basis functions:     1268 in task    76
  | Maximal number of non-zero basis functions:     1229 in task    77
  | Maximal number of non-zero basis functions:     1289 in task    78
  | Maximal number of non-zero basis functions:     1269 in task    79
  | Maximal number of non-zero basis functions:     1238 in task    80
  | Maximal number of non-zero basis functions:     1328 in task    81
  | Maximal number of non-zero basis functions:     1298 in task    82
  | Maximal number of non-zero basis functions:     1324 in task    83
  | Maximal number of non-zero basis functions:     1305 in task    84
  | Maximal number of non-zero basis functions:     1177 in task    85
  | Maximal number of non-zero basis functions:     1294 in task    86
  | Maximal number of non-zero basis functions:     1287 in task    87
  | Maximal number of non-zero basis functions:     1287 in task    88
  | Maximal number of non-zero basis functions:     1288 in task    89
  | Maximal number of non-zero basis functions:     1288 in task    90
  | Maximal number of non-zero basis functions:     1377 in task    91
  | Maximal number of non-zero basis functions:     1342 in task    92
  | Maximal number of non-zero basis functions:     1214 in task    93
  | Maximal number of non-zero basis functions:     1209 in task    94
  | Maximal number of non-zero basis functions:     1226 in task    95
  | Maximal number of non-zero basis functions:     1211 in task    96
  | Maximal number of non-zero basis functions:     1232 in task    97
  | Maximal number of non-zero basis functions:     1211 in task    98
  | Maximal number of non-zero basis functions:     1272 in task    99
  | Maximal number of non-zero basis functions:     1268 in task   100
  | Maximal number of non-zero basis functions:     1197 in task   101
  | Maximal number of non-zero basis functions:     1300 in task   102
  | Maximal number of non-zero basis functions:     1282 in task   103
  | Maximal number of non-zero basis functions:     1236 in task   104
  | Maximal number of non-zero basis functions:     1298 in task   105
  | Maximal number of non-zero basis functions:     1269 in task   106
  | Maximal number of non-zero basis functions:     1260 in task   107
  | Maximal number of non-zero basis functions:     1244 in task   108
  | Maximal number of non-zero basis functions:     1213 in task   109
  | Maximal number of non-zero basis functions:     1244 in task   110
  | Maximal number of non-zero basis functions:     1186 in task   111
  | Maximal number of non-zero basis functions:     1206 in task   112
  | Maximal number of non-zero basis functions:     1245 in task   113
  | Maximal number of non-zero basis functions:     1207 in task   114
  | Maximal number of non-zero basis functions:     1182 in task   115
  | Maximal number of non-zero basis functions:     1170 in task   116
  | Maximal number of non-zero basis functions:     1223 in task   117
  | Maximal number of non-zero basis functions:     1289 in task   118
  | Maximal number of non-zero basis functions:     1263 in task   119
  | Maximal number of non-zero basis functions:     1204 in task   120
  | Maximal number of non-zero basis functions:     1197 in task   121
  | Maximal number of non-zero basis functions:     1194 in task   122
  | Maximal number of non-zero basis functions:     1216 in task   123
  | Maximal number of non-zero basis functions:     1165 in task   124
  | Maximal number of non-zero basis functions:     1125 in task   125
  | Maximal number of non-zero basis functions:     1298 in task   126
  | Maximal number of non-zero basis functions:     1269 in task   127
  Allocating        1.116 MB for KS_eigenvector_complex
  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.740 s, elapsed       15.976 s => Consider using load balancing!
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work        8.554 s, elapsed       10.306 s
  Decreasing sparse matrix size:
  | Tolerance:  0.1000E-12
  Hamiltonian matrix
  | Array has   392556 nonzero elements out of   460838 elements
  | Sparsity factor is 0.148
  Overlap matrix
  | Array has   362435 nonzero elements out of   460838 elements
  | Sparsity factor is 0.214
  New size of hamiltonian matrix:      393306

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Singularity check in k-point 128, task 0 (analysis for other k-points/tasks may follow below):
  Overlap matrix is not singular
  | Lowest and highest eigenvalues :  0.6125E-03,  0.6805E+01
  Finished singularity check of overlap matrix
  | Time :     0.062 s
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.041 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.68504046 eV
  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000        -668.256807       -18184.19292
      2       2.00000         -91.019909        -2476.77775
      3       2.00000         -88.539001        -2409.26879
      4       2.00000         -88.539000        -2409.26878
      5       2.00000         -81.160424        -2208.48749
      6       2.00000         -81.160424        -2208.48749
      7       2.00000         -81.160400        -2208.48685
      8       2.00000         -14.860597         -404.37743
      9       2.00000         -11.664253         -317.40048
     10       2.00000         -11.664253         -317.40048
     11       2.00000         -11.663999         -317.39356
     12       2.00000          -7.797213         -212.17295
     13       2.00000          -7.797211         -212.17290
     14       2.00000          -6.420729         -174.71692
     15       2.00000          -6.420729         -174.71692
     16       2.00000          -6.420552         -174.71212
     17       2.00000          -6.420552         -174.71212
     18       2.00000          -6.420462         -174.70966
     19       2.00000          -5.776658         -157.19087
     20       2.00000          -5.776658         -157.19087
     21       2.00000          -5.776658         -157.19087
     22       2.00000          -5.776658         -157.19087
     23       2.00000          -5.776573         -157.18855
     24       2.00000          -5.776573         -157.18854
     25       2.00000          -2.016909          -54.88289
     26       2.00000          -1.216845          -33.11203
     27       2.00000          -1.212576          -32.99586
     28       2.00000          -1.212576          -32.99586
     29       2.00000          -0.757813          -20.62115
     30       2.00000          -0.701137          -19.07891
     31       2.00000          -0.441992          -12.02720
     32       2.00000          -0.380541          -10.35504
     33       2.00000          -0.380540          -10.35503
     34       2.00000          -0.287726           -7.82942
     35       2.00000          -0.287726           -7.82942
     36       2.00000          -0.285763           -7.77602
     37       0.00000          -0.195072           -5.30819
     38       0.00000          -0.195071           -5.30816
     39       0.00000          -0.166868           -4.54071
     40       0.00000          -0.078625           -2.13950
     41       0.00000          -0.078623           -2.13945
     42       0.00000          -0.058231           -1.58454
     43       0.00000          -0.054387           -1.47994
     44       0.00000           0.079929            2.17498
     45       0.00000           0.079931            2.17504
     46       0.00000           0.184606            5.02339
     47       0.00000           0.251312            6.83855
     48       0.00000           0.251312            6.83855

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.72581639 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     108 at    0.062500    0.062500    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.17869806 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      1.54711833 eV between HOMO at k-point 108 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.26005787 eV for k_point 1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  Calculating total energy contributions from superposition of free atom densities.

  Total energy components:
  | Sum of eigenvalues            :       -2642.69009503 Ha      -71911.25629020 eV
  | XC energy correction          :        -162.63254083 Ha       -4425.45660080 eV
  | XC potential correction       :         213.19232041 Ha        5801.25820312 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :          -0.00000000 Ha          -0.00000000 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.65617167 Ha     -120455.44313662 eV
  | Total energy, T -> 0          :       -4426.65617167 Ha     -120455.44313662 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.65617167 Ha     -120455.44313662 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.89640811 Ha      123428.02121329 eV
  | Electrostatic energy          :       -8799.92003895 Ha     -239458.00774911 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
  | Sum of eigenvalues per atom                           :      -23970.41876340 eV
  | Total energy (T->0) per atom                          :      -40151.81437887 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.81437887 eV
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:            3

  End scf initialization - timings             :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. initialization                :        0.552 s           0.596 s
  | Boundary condition initialization           :        0.098 s           0.099 s
  | Integration                                 :        0.287 s           0.287 s
  | Solution of K.-S. eqns.                     :        0.187 s           0.230 s
  | Grid partitioning                           :        0.034 s           0.034 s
  | Preloading free-atom quantities on grid     :        0.034 s           0.033 s
  | Free-atom superposition energy              :        0.003 s           0.003 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.619 MB (on task   0)
  |   Maximum:        8.712 MB (on task   1)
  |   Average:        8.622 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       22.653 MB (on task 125 after allocating wave)
  |   Maximum:       28.156 MB (on task  91 after allocating wave)
  |   Average:       25.233 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.629 s, elapsed       28.926 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.683986E-11

  Time for density update prior                :  max(cpu_time)    wall_clock(cpu1)
  | self-consistency iterative process          :        0.240 s           0.240 s

------------------------------------------------------------
          Begin self-consistency iteration #    1

  Date     :  20220721, Time     :  104222.064
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9996884718
  | Charge integration error                      :      -0.0003115282
  | Normalization factor for density and gradient :       1.0000043268

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.124941E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.980050E-08
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.123834E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.693 s, elapsed        5.588 s
  | RMS charge density error from multipole expansion :   0.255958E-03
  | Average real-space part of the electrostatic potential :      0.01328361 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.581 s, elapsed       13.899 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.63240600 eV
  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000        -668.261580       -18184.32280
      2       2.00000         -91.024768        -2476.90996
      3       2.00000         -88.533646        -2409.12308
      4       2.00000         -88.533645        -2409.12307
      5       2.00000         -81.165301        -2208.62023
      6       2.00000         -81.165301        -2208.62023
      7       2.00000         -81.165286        -2208.61979
      8       2.00000         -14.864530         -404.48445
      9       2.00000         -11.668160         -317.50679
     10       2.00000         -11.668160         -317.50679
     11       2.00000         -11.667968         -317.50155
     12       2.00000          -7.792965         -212.05737
     13       2.00000          -7.792963         -212.05732
     14       2.00000          -6.424691         -174.82474
     15       2.00000          -6.424691         -174.82474
     16       2.00000          -6.424556         -174.82106
     17       2.00000          -6.424556         -174.82106
     18       2.00000          -6.424498         -174.81950
     19       2.00000          -5.772315         -157.07269
     20       2.00000          -5.772315         -157.07269
     21       2.00000          -5.772315         -157.07269
     22       2.00000          -5.772315         -157.07269
     23       2.00000          -5.772248         -157.07085
     24       2.00000          -5.772247         -157.07085
     25       2.00000          -2.019106          -54.94266
     26       2.00000          -1.218864          -33.16697
     27       2.00000          -1.214209          -33.04030
     28       2.00000          -1.214208          -33.04029
     29       2.00000          -0.755491          -20.55795
     30       2.00000          -0.698839          -19.01639
     31       2.00000          -0.441043          -12.00139
     32       2.00000          -0.378797          -10.30760
     33       2.00000          -0.378797          -10.30759
     34       2.00000          -0.285653           -7.77303
     35       2.00000          -0.285653           -7.77302
     36       2.00000          -0.283702           -7.71992
     37       0.00000          -0.195226           -5.31238
     38       0.00000          -0.195225           -5.31236
     39       0.00000          -0.167635           -4.56159
     40       0.00000          -0.078551           -2.13748
     41       0.00000          -0.078549           -2.13744
     42       0.00000          -0.057230           -1.55731
     43       0.00000          -0.053947           -1.46798
     44       0.00000           0.080587            2.19290
     45       0.00000           0.080590            2.19295
     46       0.00000           0.185933            5.05950
     47       0.00000           0.252407            6.86835
     48       0.00000           0.252408            6.86836

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.67312916 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     108 at    0.062500    0.062500    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.18354024 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      1.48958891 eV between HOMO at k-point 108 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.21162781 eV for k_point 1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2642.70748050 Ha      -71911.72937298 eV
  | XC energy correction          :        -162.63496967 Ha       -4425.52269288 eV
  | XC potential correction       :         213.19536154 Ha        5801.34095655 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.02084654 Ha           0.56726320 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.65209831 Ha     -120455.33229484 eV
  | Total energy, T -> 0          :       -4426.65209831 Ha     -120455.33229484 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.65209831 Ha     -120455.33229484 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.90366641 Ha      123428.21872151 eV
  | Electrostatic energy          :       -8799.92079504 Ha     -239458.02832347 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00003948 Ha          -0.00107425 eV
  | Sum of eigenvalues per atom                           :      -23970.57645766 eV
  | Total energy (T->0) per atom                          :      -40151.77743161 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.77743161 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.436 s, elapsed       28.775 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.688250E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1619E+00
  | Change of unmixed KS density  :  0.1436E+03
  | Change of sum of eigenvalues  : -0.4731E+00 eV
  | Change of total energy        :  0.1108E+00 eV


------------------------------------------------------------
  End self-consistency iteration #     1       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.511 s           0.511 s
  | Charge density update                       :        0.238 s           0.238 s
  | Density mixing & preconditioning            :        0.017 s           0.017 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.048 s           0.048 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.090 s
  | Total energy evaluation                     :        0.002 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.619 MB (on task   0)
  |   Maximum:        8.712 MB (on task   1)
  |   Average:        8.622 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.404 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.587 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.314 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    2

  Date     :  20220721, Time     :  104222.580
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9964038456
  | Charge integration error                      :      -0.0035961544
  | Normalization factor for density and gradient :       1.0000499491

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.245854E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.612629E-07
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.244870E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.527 s, elapsed        6.485 s
  | RMS charge density error from multipole expansion :   0.316925E-02
  | Average real-space part of the electrostatic potential :      0.16067628 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.627 s, elapsed       13.933 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.001 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04267300 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08336299 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:      99 at    0.062500    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.26419753 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.81916546 eV between HOMO at k-point 99 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.64643788 eV for k_point 1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Checking to see if s.c.f. parameters should be adjusted.
  The system likely has a gap. Increased the default Pulay mixing parameter (charge_mix_param). Value:   0.200000 .
  Kept the default occupation width. Value:   0.010000 eV.

  Total energy components:
  | Sum of eigenvalues            :       -2642.98451659 Ha      -71919.26790854 eV
  | XC energy correction          :        -162.66552100 Ha       -4426.35403686 eV
  | XC potential correction       :         213.23341069 Ha        5802.37632654 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.31034011 Ha           8.44478405 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63214301 Ha     -120454.78928354 eV
  | Total energy, T -> 0          :       -4426.63214301 Ha     -120454.78928354 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63214301 Ha     -120454.78928354 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.93252535 Ha      123429.00401347 eV
  | Electrostatic energy          :       -8799.89914736 Ha     -239457.43926014 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00048666 Ha          -0.01324271 eV
  | Sum of eigenvalues per atom                           :      -23973.08930285 eV
  | Total energy (T->0) per atom                          :      -40151.59642785 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.59642785 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.541 s, elapsed       28.743 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.699618E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1502E+00
  | Change of unmixed KS density  :  0.6920E-02
  | Change of sum of eigenvalues  : -0.7539E+01 eV
  | Change of total energy        :  0.5430E+00 eV


------------------------------------------------------------
  End self-consistency iteration #     2       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.523 s           0.519 s
  | Charge density update                       :        0.238 s           0.238 s
  | Density mixing & preconditioning            :        0.022 s           0.019 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.055 s           0.055 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.089 s           0.089 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.620 MB (on task   0)
  |   Maximum:        8.713 MB (on task   1)
  |   Average:        8.623 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.405 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.588 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.315 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    3

  Date     :  20220721, Time     :  104223.104
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9992909078
  | Charge integration error                      :      -0.0007090922
  | Normalization factor for density and gradient :       1.0000098486

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.764990E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.722847E-07
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.856001E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.574 s, elapsed        6.537 s
  | RMS charge density error from multipole expansion :   0.370054E-02
  | Average real-space part of the electrostatic potential :      0.16334375 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.609 s, elapsed       13.895 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.003 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.09833675 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.13924309 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     108 at    0.062500    0.062500    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.30978923 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.82945386 eV between HOMO at k-point 108 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.63929672 eV for k_point 776 at    0.312500    0.687500    0.250000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.20276318 Ha      -71925.20670044 eV
  | XC energy correction          :        -162.65713386 Ha       -4426.12581100 eV
  | XC potential correction       :         213.22220665 Ha        5802.07144906 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.53257183 Ha          14.49201685 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63097478 Ha     -120454.75749426 eV
  | Total energy, T -> 0          :       -4426.63097478 Ha     -120454.75749426 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63097478 Ha     -120454.75749426 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.81376452 Ha      123425.77236664 eV
  | Electrostatic energy          :       -8799.78760544 Ha     -239454.40404990 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00050663 Ha          -0.01378615 eV
  | Sum of eigenvalues per atom                           :      -23975.06890015 eV
  | Total energy (T->0) per atom                          :      -40151.58583142 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58583142 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.567 s, elapsed       28.849 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.696776E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.5409E-01
  | Change of unmixed KS density  :  0.7901E-01
  | Change of sum of eigenvalues  : -0.5939E+01 eV
  | Change of total energy        :  0.3179E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     3       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.523 s           0.519 s
  | Charge density update                       :        0.238 s           0.238 s
  | Density mixing & preconditioning            :        0.023 s           0.019 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.055 s           0.056 s
  | Integration                                 :        0.114 s           0.113 s
  | Solution of K.-S. eqns.                     :        0.089 s           0.089 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.621 MB (on task   0)
  |   Maximum:        8.714 MB (on task   1)
  |   Average:        8.624 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.405 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.588 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.316 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    4

  Date     :  20220721, Time     :  104223.628
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9978898183
  | Charge integration error                      :      -0.0021101817
  | Normalization factor for density and gradient :       1.0000293089

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.220642E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.114886E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.221380E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.702 s, elapsed        6.684 s
  | RMS charge density error from multipole expansion :   0.540508E-02
  | Average real-space part of the electrostatic potential :      0.20309050 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.608 s, elapsed       13.908 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.01316943 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.05398000 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     225 at    0.062500    0.875000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.35652806 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.69745194 eV between HOMO at k-point 225 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.45974464 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.49858270 Ha      -71933.25635912 eV
  | XC energy correction          :        -162.65401221 Ha       -4426.04086685 eV
  | XC potential correction       :         213.21687160 Ha        5801.92627493 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.83081118 Ha          22.60752234 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63076836 Ha     -120454.75187742 eV
  | Total energy, T -> 0          :       -4426.63076836 Ha     -120454.75187742 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63076836 Ha     -120454.75187742 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.57025726 Ha      123419.14619694 eV
  | Electrostatic energy          :       -8799.54701340 Ha     -239447.85720752 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00076665 Ha          -0.02086153 eV
  | Sum of eigenvalues per atom                           :      -23977.75211971 eV
  | Total energy (T->0) per atom                          :      -40151.58395914 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58395914 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.555 s, elapsed       28.826 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.691092E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3592E-01
  | Change of unmixed KS density  :  0.1357E-01
  | Change of sum of eigenvalues  : -0.8050E+01 eV
  | Change of total energy        :  0.5617E-02 eV


------------------------------------------------------------
  End self-consistency iteration #     4       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.525 s           0.521 s
  | Charge density update                       :        0.238 s           0.238 s
  | Density mixing & preconditioning            :        0.022 s           0.018 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.056 s           0.056 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.091 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.621 MB (on task   0)
  |   Maximum:        8.714 MB (on task   1)
  |   Average:        8.624 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.405 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.588 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.316 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    5

  Date     :  20220721, Time     :  104224.152
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999590862
  | Charge integration error                      :      -0.0000409138
  | Normalization factor for density and gradient :       1.0000005682

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.932254E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.119714E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.883059E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.692 s, elapsed        6.634 s
  | RMS charge density error from multipole expansion :   0.538516E-02
  | Average real-space part of the electrostatic potential :      0.19079910 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.613 s, elapsed       13.938 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.001 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.05160767 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.09261682 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     225 at    0.062500    0.875000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.32403866 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.76857816 eV between HOMO at k-point 225 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.55934424 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.42113373 Ha      -71931.14886531 eV
  | XC energy correction          :        -162.65008794 Ha       -4425.93408195 eV
  | XC potential correction       :         213.21169543 Ha        5801.78542411 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.75471220 Ha          20.53676379 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63067027 Ha     -120454.74920809 eV
  | Total energy, T -> 0          :       -4426.63067027 Ha     -120454.74920809 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63067027 Ha     -120454.74920809 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.50032137 Ha      123417.24314478 eV
  | Electrostatic energy          :       -8799.48090370 Ha     -239446.05827092 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00084627 Ha          -0.02302826 eV
  | Sum of eigenvalues per atom                           :      -23977.04962177 eV
  | Total energy (T->0) per atom                          :      -40151.58306936 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58306936 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.543 s, elapsed       28.796 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.693934E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1180E-01
  | Change of unmixed KS density  :  0.1590E-01
  | Change of sum of eigenvalues  :  0.2107E+01 eV
  | Change of total energy        :  0.2669E-02 eV


------------------------------------------------------------
  End self-consistency iteration #     5       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.525 s           0.523 s
  | Charge density update                       :        0.238 s           0.238 s
  | Density mixing & preconditioning            :        0.023 s           0.021 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.056 s           0.056 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.090 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.621 MB (on task   0)
  |   Maximum:        8.714 MB (on task   1)
  |   Average:        8.624 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.405 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.589 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.316 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    6

  Date     :  20220721, Time     :  104224.677
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9995820298
  | Charge integration error                      :      -0.0004179702
  | Normalization factor for density and gradient :       1.0000058052

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.113642E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.121732E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.103065E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.696 s, elapsed        6.784 s
  | RMS charge density error from multipole expansion :   0.555372E-02
  | Average real-space part of the electrostatic potential :      0.19038274 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.608 s, elapsed       13.932 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04172721 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08272044 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     225 at    0.062500    0.875000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34486082 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.73785962 eV between HOMO at k-point 225 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.51663482 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.53059533 Ha      -71934.12746714 eV
  | XC energy correction          :        -162.64832147 Ha       -4425.88601375 eV
  | XC potential correction       :         213.20913476 Ha        5801.71574476 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.86499239 Ha          23.53764053 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064587 Ha     -120454.74854433 eV
  | Total energy, T -> 0          :       -4426.63064587 Ha     -120454.74854433 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064587 Ha     -120454.74854433 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.41958953 Ha      123415.04631956 eV
  | Electrostatic energy          :       -8799.40191394 Ha     -239443.90885014 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00090517 Ha          -0.02463100 eV
  | Sum of eigenvalues per atom                           :      -23978.04248905 eV
  | Total energy (T->0) per atom                          :      -40151.58284811 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58284811 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.537 s, elapsed       28.773 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.688250E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.5958E-02
  | Change of unmixed KS density  :  0.9735E-02
  | Change of sum of eigenvalues  : -0.2979E+01 eV
  | Change of total energy        :  0.6638E-03 eV


------------------------------------------------------------
  End self-consistency iteration #     6       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.525 s           0.524 s
  | Charge density update                       :        0.237 s           0.238 s
  | Density mixing & preconditioning            :        0.022 s           0.021 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.057 s           0.058 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.090 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.621 MB (on task   0)
  |   Maximum:        8.714 MB (on task   1)
  |   Average:        8.624 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.406 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.589 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.316 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    7

  Date     :  20220721, Time     :  104225.204
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999504781
  | Charge integration error                      :      -0.0000495219
  | Normalization factor for density and gradient :       1.0000006878

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.316081E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.121033E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.316573E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.688 s, elapsed        6.682 s
  | RMS charge density error from multipole expansion :   0.555273E-02
  | Average real-space part of the electrostatic potential :      0.18906354 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.609 s, elapsed       13.937 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.003 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04432373 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08532082 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     225 at    0.062500    0.875000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34542358 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.73989724 eV between HOMO at k-point 225 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.51912775 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.53738749 Ha      -71934.31229120 eV
  | XC energy correction          :        -162.64795949 Ha       -4425.87616392 eV
  | XC potential correction       :         213.20863558 Ha        5801.70216149 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.87192342 Ha          23.72624344 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064420 Ha     -120454.74849893 eV
  | Total energy, T -> 0          :       -4426.63064420 Ha     -120454.74849893 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064420 Ha     -120454.74849893 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.40672385 Ha      123414.69622653 eV
  | Electrostatic energy          :       -8799.38940856 Ha     -239443.56856153 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00091617 Ha          -0.02493037 eV
  | Sum of eigenvalues per atom                           :      -23978.10409707 eV
  | Total energy (T->0) per atom                          :      -40151.58283298 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58283298 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.582 s, elapsed       28.846 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.683986E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1422E-02
  | Change of unmixed KS density  :  0.3592E-02
  | Change of sum of eigenvalues  : -0.1848E+00 eV
  | Change of total energy        :  0.4540E-04 eV


------------------------------------------------------------
  End self-consistency iteration #     7       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.525 s           0.523 s
  | Charge density update                       :        0.238 s           0.237 s
  | Density mixing & preconditioning            :        0.023 s           0.021 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.056 s           0.056 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.089 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.622 MB (on task   0)
  |   Maximum:        8.715 MB (on task   1)
  |   Average:        8.625 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.406 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.589 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.317 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    8

  Date     :  20220721, Time     :  104225.730
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999835344
  | Charge integration error                      :      -0.0000164656
  | Normalization factor for density and gradient :       1.0000002287

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.271067E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.119174E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.255816E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.700 s, elapsed        6.687 s
  | RMS charge density error from multipole expansion :   0.553666E-02
  | Average real-space part of the electrostatic potential :      0.18938786 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.608 s, elapsed       13.905 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04631829 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08730824 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     378 at    0.125000    0.937500    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34188623 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.74542201 eV between HOMO at k-point 378 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.52642468 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.51862844 Ha      -71933.80183143 eV
  | XC energy correction          :        -162.64853306 Ha       -4425.89177140 eV
  | XC potential correction       :         213.20939309 Ha        5801.72277435 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.85298107 Ha          23.21079576 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064356 Ha     -120454.74848146 eV
  | Total energy, T -> 0          :       -4426.63064356 Ha     -120454.74848146 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064356 Ha     -120454.74848146 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.41493243 Ha      123414.91959328 eV
  | Electrostatic energy          :       -8799.39704293 Ha     -239443.77630334 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00091577 Ha          -0.02491936 eV
  | Sum of eigenvalues per atom                           :      -23977.93394381 eV
  | Total energy (T->0) per atom                          :      -40151.58282715 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58282715 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.558 s, elapsed       28.795 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.685407E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.9604E-03
  | Change of unmixed KS density  :  0.3140E-03
  | Change of sum of eigenvalues  :  0.5105E+00 eV
  | Change of total energy        :  0.1747E-04 eV


------------------------------------------------------------
  End self-consistency iteration #     8       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.524 s           0.522 s
  | Charge density update                       :        0.237 s           0.237 s
  | Density mixing & preconditioning            :        0.022 s           0.020 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.056 s           0.057 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.090 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.622 MB (on task   0)
  |   Maximum:        8.715 MB (on task   1)
  |   Average:        8.625 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.406 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.589 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.317 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    9

  Date     :  20220721, Time     :  104226.257
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999340234
  | Charge integration error                      :      -0.0000659766
  | Normalization factor for density and gradient :       1.0000009163

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.187189E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.119506E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.181531E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.698 s, elapsed        6.679 s
  | RMS charge density error from multipole expansion :   0.553645E-02
  | Average real-space part of the electrostatic potential :      0.18960408 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.605 s, elapsed       13.874 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04603703 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08702262 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     225 at    0.062500    0.875000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34161321 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.74540940 eV between HOMO at k-point 225 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.52646442 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.51680281 Ha      -71933.75215344 eV
  | XC energy correction          :        -162.64862666 Ha       -4425.89431847 eV
  | XC potential correction       :         213.20951204 Ha        5801.72601128 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.85113004 Ha          23.16042671 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064361 Ha     -120454.74848266 eV
  | Total energy, T -> 0          :       -4426.63064361 Ha     -120454.74848266 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064361 Ha     -120454.74848266 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.41543977 Ha      123414.93339881 eV
  | Electrostatic energy          :       -8799.39745672 Ha     -239443.78756300 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00091542 Ha          -0.02490971 eV
  | Sum of eigenvalues per atom                           :      -23977.91738448 eV
  | Total energy (T->0) per atom                          :      -40151.58282755 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58282755 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.584 s, elapsed       28.808 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.693934E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1553E-03
  | Change of unmixed KS density  :  0.6065E-03
  | Change of sum of eigenvalues  :  0.4968E-01 eV
  | Change of total energy        : -0.1208E-05 eV


------------------------------------------------------------
  End self-consistency iteration #     9       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.524 s           0.521 s
  | Charge density update                       :        0.238 s           0.238 s
  | Density mixing & preconditioning            :        0.023 s           0.019 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.056 s           0.057 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.089 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.622 MB (on task   0)
  |   Maximum:        8.715 MB (on task   1)
  |   Average:        8.625 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.407 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.590 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.317 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   10

  Date     :  20220721, Time     :  104226.779
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999924193
  | Charge integration error                      :      -0.0000075807
  | Normalization factor for density and gradient :       1.0000001053

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.172676E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.119503E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.168003E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.701 s, elapsed        6.642 s
  | RMS charge density error from multipole expansion :   0.553123E-02
  | Average real-space part of the electrostatic potential :      0.18944195 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.609 s, elapsed       13.883 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04670987 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08769788 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     225 at    0.062500    0.875000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34097493 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.74672295 eV between HOMO at k-point 225 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.52824431 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.51496168 Ha      -71933.70205371 eV
  | XC energy correction          :        -162.64855797 Ha       -4425.89244932 eV
  | XC potential correction       :         213.20942571 Ha        5801.72366200 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.84930644 Ha          23.11080401 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064372 Ha     -120454.74848575 eV
  | Total energy, T -> 0          :       -4426.63064372 Ha     -120454.74848575 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064372 Ha     -120454.74848575 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.41360096 Ha      123414.88336231 eV
  | Electrostatic energy          :       -8799.39568671 Ha     -239443.73939874 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00091475 Ha          -0.02489159 eV
  | Sum of eigenvalues per atom                           :      -23977.90068457 eV
  | Total energy (T->0) per atom                          :      -40151.58282858 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58282858 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.565 s, elapsed       28.756 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.693934E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1409E-03
  | Change of unmixed KS density  :  0.2300E-04
  | Change of sum of eigenvalues  :  0.5010E-01 eV
  | Change of total energy        : -0.3087E-05 eV


------------------------------------------------------------
  End self-consistency iteration #    10       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.524 s           0.524 s
  | Charge density update                       :        0.237 s           0.237 s
  | Density mixing & preconditioning            :        0.023 s           0.023 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.056 s           0.056 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.091 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.622 MB (on task   0)
  |   Maximum:        8.715 MB (on task   1)
  |   Average:        8.625 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.407 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.590 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.317 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   11

  Date     :  20220721, Time     :  104227.308
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999672174
  | Charge integration error                      :      -0.0000327826
  | Normalization factor for density and gradient :       1.0000004553

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.166281E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.119751E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.172676E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.693 s, elapsed        6.655 s
  | RMS charge density error from multipole expansion :   0.553346E-02
  | Average real-space part of the electrostatic potential :      0.18957782 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.607 s, elapsed       13.930 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04622322 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08721009 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     378 at    0.125000    0.937500    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34136519 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.74584491 eV between HOMO at k-point 378 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.52703805 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.51740267 Ha      -71933.76847655 eV
  | XC energy correction          :        -162.64848774 Ha       -4425.89053818 eV
  | XC potential correction       :         213.20933025 Ha        5801.72106446 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.85177262 Ha          23.17791239 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064375 Ha     -120454.74848662 eV
  | Total energy, T -> 0          :       -4426.63064375 Ha     -120454.74848662 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064375 Ha     -120454.74848662 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.41014960 Ha      123414.78944584 eV
  | Electrostatic energy          :       -8799.39230561 Ha     -239443.64739428 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00091421 Ha          -0.02487684 eV
  | Sum of eigenvalues per atom                           :      -23977.92282552 eV
  | Total energy (T->0) per atom                          :      -40151.58282887 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58282887 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.553 s, elapsed       28.798 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.692513E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1703E-03
  | Change of unmixed KS density  :  0.1553E-03
  | Change of sum of eigenvalues  : -0.6642E-01 eV
  | Change of total energy        : -0.8680E-06 eV


------------------------------------------------------------
  End self-consistency iteration #    11       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.524 s           0.520 s
  | Charge density update                       :        0.237 s           0.237 s
  | Density mixing & preconditioning            :        0.022 s           0.019 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.056 s           0.056 s
  | Integration                                 :        0.114 s           0.115 s
  | Solution of K.-S. eqns.                     :        0.089 s           0.089 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.622 MB (on task   0)
  |   Maximum:        8.715 MB (on task   1)
  |   Average:        8.625 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.407 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.590 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.317 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   12

  Date     :  20220721, Time     :  104227.832
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999987274
  | Charge integration error                      :      -0.0000012726
  | Normalization factor for density and gradient :       1.0000000177

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.187189E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.119661E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.184237E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.688 s, elapsed        6.646 s
  | RMS charge density error from multipole expansion :   0.553340E-02
  | Average real-space part of the electrostatic potential :      0.18955652 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.601 s, elapsed       13.887 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04621833 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08720767 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     225 at    0.062500    0.875000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34139747 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.74581020 eV between HOMO at k-point 225 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.52699254 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.51745054 Ha      -71933.76977906 eV
  | XC energy correction          :        -162.64848961 Ha       -4425.89058911 eV
  | XC potential correction       :         213.20933280 Ha        5801.72113368 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.85181981 Ha          23.17919633 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064376 Ha     -120454.74848690 eV
  | Total energy, T -> 0          :       -4426.63064376 Ha     -120454.74848690 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064376 Ha     -120454.74848690 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.41028725 Ha      123414.79319159 eV
  | Electrostatic energy          :       -8799.39244140 Ha     -239443.65108938 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00091450 Ha          -0.02488486 eV
  | Sum of eigenvalues per atom                           :      -23977.92325969 eV
  | Total energy (T->0) per atom                          :      -40151.58282897 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58282897 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.532 s, elapsed       28.787 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.688250E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1186E-04
  | Change of unmixed KS density  :  0.1122E-03
  | Change of sum of eigenvalues  : -0.1303E-02 eV
  | Change of total energy        : -0.2851E-06 eV


------------------------------------------------------------
  End self-consistency iteration #    12       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.524 s           0.521 s
  | Charge density update                       :        0.237 s           0.237 s
  | Density mixing & preconditioning            :        0.022 s           0.020 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.056 s           0.056 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.090 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.622 MB (on task   0)
  |   Maximum:        8.715 MB (on task   1)
  |   Average:        8.625 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.407 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.590 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.317 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   13

  Date     :  20220721, Time     :  104228.354
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000736
  | Charge integration error                      :       0.0000000736
  | Normalization factor for density and gradient :       0.9999999990

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.993749E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.119661E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.107492E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.691 s, elapsed        6.641 s
  | RMS charge density error from multipole expansion :   0.553342E-02
  | Average real-space part of the electrostatic potential :      0.18955601 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.598 s, elapsed       13.897 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.003 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04621985 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08720471 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     378 at    0.125000    0.937500    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34140221 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.74580250 eV between HOMO at k-point 378 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.52698292 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.51746616 Ha      -71933.77020421 eV
  | XC energy correction          :        -162.64848930 Ha       -4425.89058057 eV
  | XC potential correction       :         213.20933242 Ha        5801.72112351 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.85183549 Ha          23.17962308 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064376 Ha     -120454.74848692 eV
  | Total energy, T -> 0          :       -4426.63064376 Ha     -120454.74848692 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064376 Ha     -120454.74848692 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.41028187 Ha      123414.79304528 eV
  | Electrostatic energy          :       -8799.39243634 Ha     -239443.65095163 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00091450 Ha          -0.02488475 eV
  | Sum of eigenvalues per atom                           :      -23977.92340140 eV
  | Total energy (T->0) per atom                          :      -40151.58282897 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58282897 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.542 s, elapsed       28.813 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.695355E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1672E-05
  | Change of unmixed KS density  :  0.3198E-05
  | Change of sum of eigenvalues  : -0.4251E-03 eV
  | Change of total energy        : -0.1715E-07 eV


------------------------------------------------------------
  End self-consistency iteration #    13       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.524 s           0.525 s
  | Charge density update                       :        0.238 s           0.238 s
  | Density mixing & preconditioning            :        0.023 s           0.023 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.056 s           0.056 s
  | Integration                                 :        0.114 s           0.113 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.090 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.622 MB (on task   0)
  |   Maximum:        8.715 MB (on task   1)
  |   Average:        8.625 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.407 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.590 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.317 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   14

  Date     :  20220721, Time     :  104228.880
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999999942
  | Charge integration error                      :      -0.0000000058
  | Normalization factor for density and gradient :       1.0000000001

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.119299E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.119661E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.113642E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.693 s, elapsed        6.658 s
  | RMS charge density error from multipole expansion :   0.553343E-02
  | Average real-space part of the electrostatic potential :      0.18955632 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.601 s, elapsed       13.910 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04621888 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08720549 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     225 at    0.062500    0.875000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34140124 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.74580425 eV between HOMO at k-point 225 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.52698569 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.51745365 Ha      -71933.76986367 eV
  | XC energy correction          :        -162.64848961 Ha       -4425.89058901 eV
  | XC potential correction       :         213.20933288 Ha        5801.72113589 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.85182283 Ha          23.17927860 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064376 Ha     -120454.74848693 eV
  | Total energy, T -> 0          :       -4426.63064376 Ha     -120454.74848693 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064376 Ha     -120454.74848693 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.41028362 Ha      123414.79309280 eV
  | Electrostatic energy          :       -8799.39243778 Ha     -239443.65099071 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00091449 Ha          -0.02488442 eV
  | Sum of eigenvalues per atom                           :      -23977.92328789 eV
  | Total energy (T->0) per atom                          :      -40151.58282898 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58282898 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.540 s, elapsed       28.784 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.692513E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1187E-05
  | Change of unmixed KS density  :  0.8828E-06
  | Change of sum of eigenvalues  :  0.3405E-03 eV
  | Change of total energy        : -0.7251E-08 eV


------------------------------------------------------------
  End self-consistency iteration #    14       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.523 s           0.523 s
  | Charge density update                       :        0.237 s           0.237 s
  | Density mixing & preconditioning            :        0.022 s           0.022 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.056 s           0.056 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.090 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.622 MB (on task   0)
  |   Maximum:        8.715 MB (on task   1)
  |   Average:        8.625 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.407 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.590 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.317 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   15

  Date     :  20220721, Time     :  104229.406
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000116
  | Charge integration error                      :       0.0000000116
  | Normalization factor for density and gradient :       0.9999999998

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.145865E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.119661E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.149062E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.693 s, elapsed        6.599 s
  | RMS charge density error from multipole expansion :   0.553344E-02
  | Average real-space part of the electrostatic potential :      0.18955631 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.607 s, elapsed       13.866 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.003 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04621878 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08720672 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     225 at    0.062500    0.875000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34140128 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.74580544 eV between HOMO at k-point 225 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.52698698 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.51745140 Ha      -71933.76980250 eV
  | XC energy correction          :        -162.64848956 Ha       -4425.89058769 eV
  | XC potential correction       :         213.20933283 Ha        5801.72113476 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.85182058 Ha          23.17921725 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064376 Ha     -120454.74848692 eV
  | Total energy, T -> 0          :       -4426.63064376 Ha     -120454.74848692 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064376 Ha     -120454.74848692 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.41028234 Ha      123414.79305794 eV
  | Electrostatic energy          :       -8799.39243654 Ha     -239443.65095717 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00091448 Ha          -0.02488425 eV
  | Sum of eigenvalues per atom                           :      -23977.92326750 eV
  | Total energy (T->0) per atom                          :      -40151.58282897 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58282897 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.562 s, elapsed       28.792 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.691092E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.5174E-06
  | Change of unmixed KS density  :  0.2349E-06
  | Change of sum of eigenvalues  :  0.6117E-04 eV
  | Change of total energy        :  0.6410E-08 eV


------------------------------------------------------------
  End self-consistency iteration #    15       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.523 s           0.522 s
  | Charge density update                       :        0.237 s           0.238 s
  | Density mixing & preconditioning            :        0.022 s           0.021 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.056 s           0.056 s
  | Integration                                 :        0.114 s           0.113 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.090 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.622 MB (on task   0)
  |   Maximum:        8.715 MB (on task   1)
  |   Average:        8.625 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.407 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.590 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.317 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   16

  Date     :  20220721, Time     :  104229.932
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000140
  | Charge integration error                      :       0.0000000140
  | Normalization factor for density and gradient :       0.9999999998

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.383725E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.119661E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.400943E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.693 s, elapsed        6.608 s
  | RMS charge density error from multipole expansion :   0.553344E-02
  | Average real-space part of the electrostatic potential :      0.18955617 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.581 s, elapsed       13.917 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04621898 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08720723 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     378 at    0.125000    0.937500    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34140147 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.74580576 eV between HOMO at k-point 378 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.52698726 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.51745222 Ha      -71933.76982489 eV
  | XC energy correction          :        -162.64848949 Ha       -4425.89058579 eV
  | XC potential correction       :         213.20933275 Ha        5801.72113246 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.85182141 Ha          23.17924003 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064376 Ha     -120454.74848692 eV
  | Total energy, T -> 0          :       -4426.63064376 Ha     -120454.74848692 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064376 Ha     -120454.74848692 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.41028269 Ha      123414.79306764 eV
  | Electrostatic energy          :       -8799.39243697 Ha     -239443.65096877 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00091448 Ha          -0.02488419 eV
  | Sum of eigenvalues per atom                           :      -23977.92327496 eV
  | Total energy (T->0) per atom                          :      -40151.58282897 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58282897 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       24.576 s, elapsed       28.800 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -1.689671E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1320E-06
  | Change of unmixed KS density  :  0.1646E-06
  | Change of sum of eigenvalues  : -0.2239E-04 eV
  | Change of total energy        : -0.3415E-08 eV


------------------------------------------------------------
  End self-consistency iteration #    16       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.524 s           0.521 s
  | Charge density update                       :        0.238 s           0.238 s
  | Density mixing & preconditioning            :        0.023 s           0.019 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.056 s           0.055 s
  | Integration                                 :        0.114 s           0.115 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.090 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.622 MB (on task   0)
  |   Maximum:        8.715 MB (on task   1)
  |   Average:        8.625 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.407 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.590 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.317 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   17

  Date     :  20220721, Time     :  104230.456
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000015
  | Charge integration error                      :       0.0000000015
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.332069E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.119661E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.309932E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.698 s, elapsed        6.619 s
  | RMS charge density error from multipole expansion :   0.553344E-02
  | Average real-space part of the electrostatic potential :      0.18955617 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.616 s, elapsed       13.920 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and electronic chemical potential using ELSI.
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  | Chemical potential (Fermi level):    -7.04621904 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08720729 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     225 at    0.062500    0.875000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34140152 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.74580577 eV between HOMO at k-point 225 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.52698725 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -2643.51745265 Ha      -71933.76983642 eV
  | XC energy correction          :        -162.64848946 Ha       -4425.89058517 eV
  | XC potential correction       :         213.20933272 Ha        5801.72113168 eV
  | Free-atom electrostatic energy:       -1834.52585622 Ha      -49919.98844873 eV
  | Hartree energy correction     :           0.85182184 Ha          23.17925173 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -4426.63064376 Ha     -120454.74848692 eV
  | Total energy, T -> 0          :       -4426.63064376 Ha     -120454.74848692 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -4426.63064376 Ha     -120454.74848692 eV

  Derived energy quantities:
  | Kinetic energy                :        4535.41028272 Ha      123414.79306828 eV
  | Electrostatic energy          :       -8799.39243702 Ha     -239443.65097003 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00091448 Ha          -0.02488418 eV
  | Sum of eigenvalues per atom                           :      -23977.92327881 eV
  | Total energy (T->0) per atom                          :      -40151.58282897 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :      -40151.58282897 eV
  Preliminary charge convergence reached. Turning off preconditioner.


  Self-consistency convergence accuracy:
  | Change of charge density      :  0.6676E-07
  | Change of unmixed KS density  :  0.5343E-07
  | Change of sum of eigenvalues  : -0.1153E-04 eV
  | Change of total energy        :  0.1089E-08 eV

  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000        -668.313118       -18185.72522
      2       2.00000         -91.079625        -2478.40270
      3       2.00000         -88.503039        -2408.29024
      4       2.00000         -88.503039        -2408.29023
      5       2.00000         -81.219898        -2210.10589
      6       2.00000         -81.219898        -2210.10589
      7       2.00000         -81.219871        -2210.10514
      8       2.00000         -14.914550         -405.84556
      9       2.00000         -11.718072         -318.86497
     10       2.00000         -11.718072         -318.86496
     11       2.00000         -11.717972         -318.86225
     12       2.00000          -7.761811         -211.20964
     13       2.00000          -7.761810         -211.20959
     14       2.00000          -6.475341         -176.20299
     15       2.00000          -6.475341         -176.20299
     16       2.00000          -6.475278         -176.20127
     17       2.00000          -6.474564         -176.18185
     18       2.00000          -6.474564         -176.18184
     19       2.00000          -5.741226         -156.22671
     20       2.00000          -5.741226         -156.22670
     21       2.00000          -5.741095         -156.22315
     22       2.00000          -5.741095         -156.22314
     23       2.00000          -5.741095         -156.22314
     24       2.00000          -5.741095         -156.22314
     25       2.00000          -2.055081          -55.92160
     26       2.00000          -1.250916          -34.03917
     27       2.00000          -1.244458          -33.86344
     28       2.00000          -1.244456          -33.86338
     29       2.00000          -0.732313          -19.92725
     30       2.00000          -0.674926          -18.36568
     31       2.00000          -0.430715          -11.72036
     32       2.00000          -0.364957           -9.93099
     33       2.00000          -0.364956           -9.93096
     34       2.00000          -0.263418           -7.16798
     35       2.00000          -0.263417           -7.16795
     36       2.00000          -0.261118           -7.10537
     37       0.00000          -0.205002           -5.57839
     38       0.00000          -0.204998           -5.57829
     39       0.00000          -0.178952           -4.86954
     40       0.00000          -0.080249           -2.18368
     41       0.00000          -0.080247           -2.18362
     42       0.00000          -0.048104           -1.30899
     43       0.00000          -0.045774           -1.24557
     44       0.00000           0.088204            2.40014
     45       0.00000           0.088204            2.40014
     46       0.00000           0.201154            5.47369
     47       0.00000           0.259306            7.05608
     48       0.00000           0.259307            7.05610

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.08720729 eV (relative to internal zero)
  | Occupation number:      1.99999999
  | K-point:     225 at    0.062500    0.875000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34140152 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.74580577 eV between HOMO at k-point 225 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.52698725 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  | Chemical Potential                          :    -7.04621904 eV
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.

  Self-consistency cycle converged.


------------------------------------------------------------
  End self-consistency iteration #    17       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.287 s           0.285 s
  | Charge density update                       :        0.000 s           0.000 s
  | Density mixing                              :        0.023 s           0.021 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.056 s           0.056 s
  | Integration                                 :        0.114 s           0.114 s
  | Solution of K.-S. eqns.                     :        0.090 s           0.090 s
  | Total energy evaluation                     :        0.002 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.622 MB (on task   0)
  |   Maximum:        8.715 MB (on task   1)
  |   Average:        8.625 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.407 MB (on task 125 after allocating gradient_basis_wave)
  |   Maximum:       30.590 MB (on task  91 after allocating gradient_basis_wave)
  |   Average:       27.317 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.120454748486923E+06 eV
  | Total energy corrected        :         -0.120454748486923E+06 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.120454748486923E+06 eV

  Calculating total density of states ...
  | Chemical potential is  -7.046219 eV.
  | writing DOS (shifted by electron chemical potential) to file KS_DOS_total.dat.no_soc
  | writing DOS (raw data) to file KS_DOS_total_raw.dat.no_soc
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.
  ------------------------------------ 
  Start decomposition of the XC Energy 
  ------------------------------------ 
  X and C from original XC functional choice 
  Hartree-Fock Energy :          0.000000000 Ha              0.000000000 eV
  X Energy            :       -158.864988182 Ha          -4322.936277010 eV
  C Energy            :         -3.783501283 Ha           -102.954308163 eV
  XC Energy w/o HF    :       -162.648489465 Ha          -4425.890585173 eV
  Total XC Energy     :       -162.648489465 Ha          -4425.890585173 eV
  ------------------------------------ 
  LDA X and C from self-consistent density 
  X Energy LDA        :       -153.414837394 Ha          -4174.630128341 eV
  C Energy LDA        :         -6.183981405 Ha           -168.274695751 eV
  ------------------------------------ 
  End decomposition of the XC Energy 
  ------------------------------------ 

------------------------------------------------------------

  ******************************************************************
  **          STARTING SECOND VARIATIONAL SOC CALCULATION         **
  ******************************************************************

  ******************************************************************
  **                     Stable functionality:                    **
  **                 Writes eigenvalues to stdout                 **
  **                    Recalculates band gaps                    **
  **                Regular and interpolated DOSs                 **
  **                       Band structures                        **
  **                      Mulliken analysis                       **
  **                         ELSI Support                         **
  ******************************************************************

  ******************************************************************
  **               New/Experimental functionality:                **
  **         use_local_index and load balancing support           **
  **         Dielectric constant/absorption coefficents           **
  **             Specifying restricted energy window              **
  **                         Cube files                           **
  ******************************************************************

  ******************************************************************
  **            Known buggy functionality (in SOC code):          **
  **   SOC-perturbed total energies are meaningless (DO NOT USE)  **
  ******************************************************************

  ******************************************************************
  **                             Note:                            **
  **             You may see oscillations or blips in             **
  **       high-lying conduction bands or slight sub-banding      **
  **            in calculations.  This is likely due to           **
  **        to not enough empty bands being mixed into the        **
  **             eigensolver, and you should increase             **
  **      the keyword 'empty_states' until the behavior goes      **
  **                        away to fix it.                       **
  **      If you are feeling particularly paranoid, consider      **
  **        setting the calculate_all_eigenstates flag in         **
  **      control.in to calculate all empty states possible.      **
  **                    This is rarely needed.                    **
  ******************************************************************

  ******************************************************************
  **                      Future Developments:                    **
  **                       Self-Consistency                       **
  ******************************************************************

  Number of core states to omit from SOC       :                 0
  Number of high-lying states to omit from SOC :                 0

  Index of first SOC-perturbed state to save   :                 1
  Index of last SOC-perturbed state to save    :                96

  Allocating memory for main spin-orbit coupling matrices...
  Allocating        0.141 MB for soc_ham
  Allocating        0.141 MB for eigenvec_soc_wf_basis
  Allocating        1.128 MB for KS_eigenvalue_soc_perturbed
  Allocating        1.128 MB for occ_numbers_soc
  Allocating        5.640 MB for spin_expectation
  Allocating        0.001 MB for KS_eigenvalue_soc_perturbed_temp
  Allocating        0.000 MB for sr_to_soc_idxmap
  Allocating        0.004 MB for spin_expectation_temp
  Allocating        0.000 MB for KS_eigenvector_soc_perturbed
  Allocating        9.002 MB for soc_matrix

  Integrating SOC matrix: batch-based integration p2 version.
  Allocating        0.139 MB for dist_tab
  Allocating        0.139 MB for dist_tab_sq
  Allocating        0.417 MB for dir_tab
  Allocating        0.026 MB for i_basis_fns
  Allocating        1.020 MB for i_basis_fns_inv
  Allocating        0.026 MB for i_atom_fns
  Allocating        3.606 MB for gradient_basis_wave
  Allocating        0.008 MB for ylm_tab
  Allocating        0.002 MB for radial_wave
  Allocating        0.002 MB for radial_wave_deriv
  Allocating        0.016 MB for i_basis
  Allocating       13.374 MB for soc_shell
  Allocating        0.023 MB for cartesians
  Allocating        0.023 MB for sum_gradient
  Allocating        0.046 MB for sum_hessian
  Allocating        0.001 MB for potential_shell

  Largest matrix element of SOC matrix is                      1.09333
  Sparsity of soc_matrix based on threshold of 0.10933E-14 is 0.28219

  Determining occupation numbers for Kohn-Sham eigenstates.
  | Chemical potential (Fermi level) in eV                 : -.63805629E+01
  | Error in electron count due to remaining E_F inaccuracy: -.28421709E-13
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.
  | Maximum occupation number of highest empty state:  0.00E+00

  Writing SOC-perturbed Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Unperturbed Eigenvalue [eV]    Eigenvalue [eV]    Level Spacing [eV]
      1       1.00000                  -18185.725217      -18185.725217             0.000000
      2       1.00000                  -18185.725217      -18185.725217             0.000000
      3       1.00000                   -2478.402701       -2478.402701         15707.322516
      4       1.00000                   -2478.402701       -2478.402701             0.000000
      5       1.00000                   -2408.290237       -2408.290237            70.112464
      6       1.00000                   -2408.290237       -2408.290237             0.000000
      7       1.00000                   -2408.290227       -2408.290227             0.000010
      8       1.00000                   -2408.290227       -2408.290227             0.000000
      9       1.00000                   -2210.105887       -2269.897972           138.392255
     10       1.00000                   -2210.105887       -2269.897972             0.000000
     11       1.00000                   -2210.105886       -2180.440198            89.457774
     12       1.00000                   -2210.105886       -2180.440198             0.000000
     13       1.00000                   -2210.105143       -2180.439689             0.000509
     14       1.00000                   -2210.105143       -2180.439689             0.000000
     15       1.00000                    -405.845561        -405.845561          1774.594129
     16       1.00000                    -405.845561        -405.845561             0.000000
     17       1.00000                    -318.864965        -328.110559            77.735002
     18       1.00000                    -318.864965        -328.110559             0.000000
     19       1.00000                    -318.864955        -314.067970            14.042589
     20       1.00000                    -318.864955        -314.067970             0.000000
     21       1.00000                    -318.862253        -314.066173             0.001797
     22       1.00000                    -318.862253        -314.066173             0.000000
     23       1.00000                    -211.209637        -211.209637           102.856536
     24       1.00000                    -211.209637        -211.209637             0.000000
     25       1.00000                    -211.209587        -211.209587             0.000050
     26       1.00000                    -211.209587        -211.209587             0.000000
     27       1.00000                    -176.202990        -177.672990            33.536597
     28       1.00000                    -176.202990        -177.672990             0.000000
     29       1.00000                    -176.202988        -177.671530             0.001461
     30       1.00000                    -176.202988        -177.671530             0.000000
     31       1.00000                    -176.201271        -175.218022             2.453507
     32       1.00000                    -176.201271        -175.218022             0.000000
     33       1.00000                    -176.181846        -175.205587             0.012435
     34       1.00000                    -176.181846        -175.205587             0.000000
     35       1.00000                    -176.181842        -175.205402             0.000186
     36       1.00000                    -176.181842        -175.205402             0.000000
     37       1.00000                    -156.226712        -157.048834            18.156567
     38       1.00000                    -156.226712        -157.048834             0.000000
     39       1.00000                    -156.226699        -157.048817             0.000018
     40       1.00000                    -156.226699        -157.048817             0.000000
     41       1.00000                    -156.223146        -155.813540             1.235277
     42       1.00000                    -156.223146        -155.813540             0.000000
     43       1.00000                    -156.223145        -155.813517             0.000023
     44       1.00000                    -156.223145        -155.813517             0.000000
     45       1.00000                    -156.223139        -155.811163             0.002354
     46       1.00000                    -156.223139        -155.811163             0.000000
     47       1.00000                    -156.223138        -155.811160             0.000004
     48       1.00000                    -156.223138        -155.811160             0.000000
     49       1.00000                     -55.921600         -55.921600            99.889560
     50       1.00000                     -55.921600         -55.921600             0.000000
     51       1.00000                     -34.039167         -35.082238            20.839361
     52       1.00000                     -34.039167         -35.082238             0.000000
     53       1.00000                     -33.863436         -33.355933             1.726306
     54       1.00000                     -33.863436         -33.355933             0.000000
     55       1.00000                     -33.863381         -33.231383             0.124550
     56       1.00000                     -33.863381         -33.231383             0.000000
     57       1.00000                     -19.927245         -19.927245            13.304138
     58       1.00000                     -19.927245         -19.927245             0.000000
     59       1.00000                     -18.365680         -18.362067             1.565179
     60       1.00000                     -18.365680         -18.362067             0.000000
     61       1.00000                     -11.720362         -11.720527             6.641540
     62       1.00000                     -11.720362         -11.720527             0.000000
     63       1.00000                      -9.930991          -9.938396             1.782131
     64       1.00000                      -9.930991          -9.938396             0.000000
     65       1.00000                      -9.930963          -9.923872             0.014524
     66       1.00000                      -9.930963          -9.923872             0.000000
     67       1.00000                      -7.167981          -7.233018             2.690854
     68       1.00000                      -7.167981          -7.233018             0.000000
     69       1.00000                      -7.167948          -7.123340             0.109678
     70       1.00000                      -7.167948          -7.123340             0.000000
     71       1.00000                      -7.105373          -7.082138             0.041202
     72       1.00000                      -7.105373          -7.082138             0.000000
     73       0.00000                      -5.578386          -5.582737             1.499401
     74       0.00000                      -5.578386          -5.582737             0.000000
     75       0.00000                      -5.578293          -5.576961             0.005777
     76       0.00000                      -5.578293          -5.576961             0.000000
     77       0.00000                      -4.869544          -4.865933             0.711028
     78       0.00000                      -4.869544          -4.865933             0.000000
     79       0.00000                      -2.183677          -2.183646             2.682287
     80       0.00000                      -2.183677          -2.183646             0.000000
     81       0.00000                      -2.183624          -2.181849             0.001797
     82       0.00000                      -2.183624          -2.181849             0.000000
     83       0.00000                      -1.308987          -1.305955             0.875894
     84       0.00000                      -1.308987          -1.305955             0.000000
     85       0.00000                      -1.245571          -1.245554             0.060401
     86       0.00000                      -1.245571          -1.245554             0.000000
     87       0.00000                       2.400142           2.364865             3.610419
     88       0.00000                       2.400142           2.364865             0.000000
     89       0.00000                       2.400143           2.443532             0.078666
     90       0.00000                       2.400143           2.443532             0.000000
     91       0.00000                       5.473689           5.473838             3.030307
     92       0.00000                       5.473689           5.473838             0.000000
     93       0.00000                       7.056084           7.053273             1.579435
     94       0.00000                       7.056084           7.053273             0.000000
     95       0.00000                       7.056102           7.059952             0.006679
     96       0.00000                       7.056102           7.059952             0.000000

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -7.07982039 eV (relative to internal zero)
  | Occupation number:      1.00000000
  | K-point:     234 at    0.062500    0.937500    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.34159091 eV (relative to internal zero)
  | Occupation number:      0.00000002
  | K-point:    1181 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.73822948 eV between HOMO at k-point 234 and LUMO at k-point 1181
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.49940115 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  Calculating total density of states ...
  | Chemical potential is  -6.380563 eV.
  | writing DOS (shifted by electron chemical potential) to file KS_DOS_total.dat
  | writing DOS (raw data) to file KS_DOS_total_raw.dat
  | Note that, for insulating systems, the printed 'chemical potential' value is not uniquely defined.
  | It can be anywhere in the energy gap, as long as it correctly separates occupied and unoccupied states.
  | In systems with a gap, the physically relevant chemical potential is the VBM or HOMO.


  Spin-orbit coupling                                     :  max(cpu_time)    wall_clock(cpu1)
  | Computing matrix elements for SOC operator            :          0.626               0.625
  | Constructing second-variational Hamiltonian           :          0.041               0.042
  | Diagonalizing second-variational Hamiltonian          :          0.052               0.051
  | Syncing data and calculating occupations              :          0.041               0.042
  | Writing out data, calculating band gaps, etc.         :          0.003               0.004
  | Total SOC time                                        :          0.766               0.765

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       10.878 MB (on task   0)
  |   Maximum:       10.971 MB (on task   1)
  |   Average:       10.881 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       40.399 MB (on task 125 after allocating potential_shell)
  |   Maximum:       45.918 MB (on task  91 after allocating potential_shell)
  |   Average:       42.986 MB
  | Largest tracked array allocation so far:
  |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
  |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
  |   Average:       11.895 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
 ------------------------------------------------------------

  -------------------------------------------------------------------
  Writing the requested band structure output (LAPACK version):
  -------------------------------------------------------------------

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       11.630 s, elapsed       13.769 s
  Integrating SOC matrix: batch-based integration p2 version.
  Allocating        0.139 MB for dist_tab
  Allocating        0.139 MB for dist_tab_sq
  Allocating        0.417 MB for dir_tab
  Allocating        0.026 MB for i_basis_fns
  Allocating        1.020 MB for i_basis_fns_inv
  Allocating        0.026 MB for i_atom_fns
  Allocating        3.606 MB for gradient_basis_wave
  Allocating        0.008 MB for ylm_tab
  Allocating        0.002 MB for radial_wave
  Allocating        0.002 MB for radial_wave_deriv
  Allocating        0.016 MB for i_basis
  Allocating       13.374 MB for soc_shell
  Allocating        0.023 MB for cartesians
  Allocating        0.023 MB for sum_gradient
  Allocating        0.046 MB for sum_hessian
  Allocating        0.001 MB for potential_shell

  Treating all   51 k-points in band plot segment #   1:


  Scalar-relativistic "band gap" along reciprocal space direction number:    1
  | Lowest unoccupied state:      -6.34135194 eV
  | Highest occupied state :      -7.10537301 eV
  | Energy difference      :       0.76402106 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    1
  | Lowest unoccupied state:      -6.34154140 eV
  | Highest occupied state :      -7.08213841 eV
  | Energy difference      :       0.74059701 eV


  Treating all   25 k-points in band plot segment #   2:


  Scalar-relativistic "band gap" along reciprocal space direction number:    2
  | Lowest unoccupied state:      -6.34135194 eV
  | Highest occupied state :      -7.90567064 eV
  | Energy difference      :       1.56431870 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    2
  | Lowest unoccupied state:      -6.34154140 eV
  | Highest occupied state :      -7.88332972 eV
  | Energy difference      :       1.54178832 eV


  Treating all   18 k-points in band plot segment #   3:


  Scalar-relativistic "band gap" along reciprocal space direction number:    3
  | Lowest unoccupied state:      -5.05501297 eV
  | Highest occupied state :      -8.39844287 eV
  | Energy difference      :       3.34342989 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    3
  | Lowest unoccupied state:      -5.05575911 eV
  | Highest occupied state :      -8.39481365 eV
  | Energy difference      :       3.33905454 eV


  Treating all   54 k-points in band plot segment #   4:


  Scalar-relativistic "band gap" along reciprocal space direction number:    4
  | Lowest unoccupied state:      -5.57838576 eV
  | Highest occupied state :      -7.10537301 eV
  | Energy difference      :       1.52698725 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    4
  | Lowest unoccupied state:      -5.58273726 eV
  | Highest occupied state :      -7.08213841 eV
  | Energy difference      :       1.49940115 eV


  Treating all   44 k-points in band plot segment #   5:


  Scalar-relativistic "band gap" along reciprocal space direction number:    5
  | Lowest unoccupied state:      -6.34140152 eV
  | Highest occupied state :      -7.10537301 eV
  | Energy difference      :       0.76397148 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    5
  | Lowest unoccupied state:      -6.34159091 eV
  | Highest occupied state :      -7.08213841 eV
  | Energy difference      :       0.74054751 eV


  Treating all   31 k-points in band plot segment #   6:


  Scalar-relativistic "band gap" along reciprocal space direction number:    6
  | Lowest unoccupied state:      -6.34140152 eV
  | Highest occupied state :      -7.82609049 eV
  | Energy difference      :       1.48468897 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    6
  | Lowest unoccupied state:      -6.34159091 eV
  | Highest occupied state :      -7.82233904 eV
  | Energy difference      :       1.48074813 eV


  Treating all   18 k-points in band plot segment #   7:


  Scalar-relativistic "band gap" along reciprocal space direction number:    7
  | Lowest unoccupied state:      -5.59290451 eV
  | Highest occupied state :      -7.82609049 eV
  | Energy difference      :       2.23318599 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    7
  | Lowest unoccupied state:      -5.59311250 eV
  | Highest occupied state :      -7.82233904 eV
  | Energy difference      :       2.22922653 eV


  Treating all   36 k-points in band plot segment #   8:


  Scalar-relativistic "band gap" along reciprocal space direction number:    8
  | Lowest unoccupied state:      -6.34140152 eV
  | Highest occupied state :      -7.90565277 eV
  | Energy difference      :       1.56425125 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    8
  | Lowest unoccupied state:      -6.34159091 eV
  | Highest occupied state :      -7.88330393 eV
  | Energy difference      :       1.54171303 eV


  Treating all   31 k-points in band plot segment #   9:


  Scalar-relativistic "band gap" along reciprocal space direction number:    9
  | Lowest unoccupied state:      -6.34140152 eV
  | Highest occupied state :      -7.90565277 eV
  | Energy difference      :       1.56425125 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    9
  | Lowest unoccupied state:      -6.34159091 eV
  | Highest occupied state :      -7.88330393 eV
  | Energy difference      :       1.54171303 eV


  Treating all   18 k-points in band plot segment #  10:


  Scalar-relativistic "band gap" along reciprocal space direction number:   10
  | Lowest unoccupied state:      -6.34135194 eV
  | Highest occupied state :      -7.82609049 eV
  | Energy difference      :       1.48473855 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:   10
  | Lowest unoccupied state:      -6.34154140 eV
  | Highest occupied state :      -7.82233904 eV
  | Energy difference      :       1.48079763 eV

  Scalar-relativistic "band gap" of total set of bands:
  | Lowest unoccupied state:      -6.34140152 eV
  | Highest occupied state :      -7.10537301 eV
  | Energy difference      :       0.76397148 eV

  Spin-orbit-coupled "band gap" of total set of bands:
  | Lowest unoccupied state:      -6.34159091 eV
  | Highest occupied state :      -7.08213841 eV
  | Energy difference      :       0.74054751 eV


  Band Structure                                          :  max(cpu_time) wall_clock(cpu1)
  | Total Time                                            :          0.824            1.690
------------------------------------------------------------

------------------------------------------------------------------------------
  Final output of selected total energy values:

  The following output summarizes some interesting total energy values
  at the end of a run (AFTER all relaxation, molecular dynamics, etc.).

  | Total energy of the DFT / Hartree-Fock s.c.f. calculation      :        -120454.748486923 eV
  | Final zero-broadening corrected energy (caution - metals only) :        -120454.748486923 eV
  | Total energy after non-SC SOC correction (DO NOT USE)          :        -120454.786160542 eV
  | For reference only, the value of 1 Hartree used in FHI-aims is :             27.211384500 eV
  | For reference only, the overall average (free atom contribution
  | + realspace contribution) of the electrostatic potential after
  | s.c.f. convergence is                                          :            -15.281225053 eV

  Before relying on these values, please be sure to understand exactly which
  total energy value is referred to by a given number. Different objects may
  all carry the same name 'total energy'. Definitions:

  Total energy of the DFT / Hartree-Fock s.c.f. calculation:
  | Note that this energy does not include ANY quantities calculated after the
  | s.c.f. cycle, in particular not ANY RPA, MP2, etc. many-body perturbation terms.

  Final zero-broadening corrected energy:
  | For metallic systems only, a broadening of the occupation numbers at the Fermi
  | level can be extrapolated back to zero broadening by an electron-gas inspired
  | formula. For all systems that are not real metals, this value can be
  | meaningless and should be avoided.

------------------------------------------------------------------------------
  Methods described in the following list of references were used in this FHI-aims run.
  If you publish the results, please make sure to cite these reference if they apply.
  FHI-aims is an academic code, and for our developers (often, Ph.D. students
  and postdocs), scientific credit in the community is essential.
  Thank you for helping us!

  For any use of FHI-aims, please cite:

    Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu,
    Xinguo Ren, Karsten Reuter, and Matthias Scheffler
    'Ab initio molecular simulations with numeric atom-centered orbitals'
    Computer Physics Communications 180, 2175-2196 (2009)
    http://doi.org/10.1016/j.cpc.2009.06.022


  The provided symmetry information was generated with SPGlib:

    Atsushi Togo, Yusuke Seto, Dimitar Pashov
    SPGlib 1.7.3 obtained from http://spglib.sourceforge.net
    Copyright (C) 2008 Atsushi Togo


  For second-variational spin-orbit coupling used in your run, please cite:

    William P. Huhn and Volker Blum,
    'One-hundred-three compound band-structure benchmark of post-self-consistent'
    'spin-orbit coupling treatments in density functional theory'
    Phys. Rev. Materials 1, 033803 (2017).


  The ELSI infrastructure was used in your run to solve the Kohn-Sham electronic structure.
  Please check out http://elsi-interchange.org to learn more.
  If scalability is important for your project, please acknowledge ELSI by citing:

    V. W-z. Yu, F. Corsetti, A. Garcia, W. P. Huhn, M. Jacquelin, W. Jia,
    B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, A. Vazquez-Mayagoitia,
    C. Yang, H. Yang, and V. Blum
    'ELSI: A unified software interface for Kohn-Sham electronic structure solvers'
    Computer Physics Communications 222, 267-285 (2018).
    http://doi.org/10.1016/j.cpc.2017.09.007


  For the real-space grid partitioning and parallelization used in this calculation, please cite:

    Ville Havu, Volker Blum, Paula Havu, and Matthias Scheffler,
    'Efficient O(N) integration for all-electron electronic structure calculation'
    'using numerically tabulated basis functions'
    Journal of Computational Physics 228, 8367-8379 (2009).
    http://doi.org/10.1016/j.jcp.2009.08.008

  Of course, there are many other important community references, e.g., those cited in the
  above references. Our list is limited to references that describe implementations in the
  FHI-aims code. The reason is purely practical (length of this list) - please credit others as well.

------------------------------------------------------------
          Leaving FHI-aims.
          Date     :  20220721, Time     :  104233.209

          Computational steps:
          | Number of self-consistency cycles          :           17
          | Number of SCF (re)initializations          :            1

          Detailed time accounting                     :  max(cpu_time)    wall_clock(cpu1)
          | Total time                                  :       13.009 s          13.315 s
          | Preparation time                            :        0.591 s           0.644 s
          | Boundary condition initalization            :        0.098 s           0.099 s
          | Grid partitioning                           :        0.034 s           0.034 s
          | Preloading free-atom quantities on grid     :        0.034 s           0.033 s
          | Free-atom superposition energy              :        0.003 s           0.003 s
          | Total time for integrations                 :        2.226 s           2.224 s
          | Total time for solution of K.-S. equations  :        1.714 s           1.757 s
          | Total time for density update               :        4.040 s           4.042 s
          | Total time for mixing & preconditioning     :        0.378 s           0.343 s
          | Total time for Hartree multipole update     :        0.020 s           0.021 s
          | Total time for Hartree multipole sum        :        0.945 s           0.946 s
          | Total time for total energy evaluation      :        0.033 s           0.034 s
          | Total time for scaled ZORA corrections      :        0.000 s           0.000 s
          | Total time for perturbative SOC             :        0.766 s           0.765 s
          | Total time for band structures, DOS         :        1.634 s           1.698 s

          Partial memory accounting:
          | Residual value for overall tracked memory usage across tasks:     0.000000 MB (should be 0.000000 MB)
          | Peak values for overall tracked memory usage:
          |   Minimum:       40.399 MB (on task 125 after allocating potential_shell)
          |   Maximum:       45.918 MB (on task  91 after allocating potential_shell)
          |   Average:       42.986 MB
          | Largest tracked array allocation:
          |   Minimum:        9.656 MB (hamiltonian_shell on task 125)
          |   Maximum:       14.466 MB (hamiltonian_shell on task  91)
          |   Average:       11.895 MB
          Note:  These values currently only include a subset of arrays which are explicitly tracked.
          The "true" memory usage will be greater.

          Have a nice day.
------------------------------------------------------------
