------------------------------------------------------------
          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     :  101132.709
  Time zero on CPU 1             :   0.152415800000000E+01  s.
  Internal wall clock time zero  :           427630292.709  s.

  FHI-aims created a unique identifier for this run for later identification
  aims_uuid : C462A1BD-B2F7-403C-A2EF-9751D4E063CF

  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      256 parallel tasks.
  Task        0 on host nid003074 reporting.
  Task        1 on host nid003074 reporting.
  Task        2 on host nid003074 reporting.
  Task        3 on host nid003074 reporting.
  Task        4 on host nid003074 reporting.
  Task        5 on host nid003074 reporting.
  Task        6 on host nid003074 reporting.
  Task        7 on host nid003074 reporting.
  Task        8 on host nid003074 reporting.
  Task        9 on host nid003074 reporting.
  Task       10 on host nid003074 reporting.
  Task       11 on host nid003074 reporting.
  Task       12 on host nid003074 reporting.
  Task       13 on host nid003074 reporting.
  Task       14 on host nid003074 reporting.
  Task       15 on host nid003074 reporting.
  Task       16 on host nid003074 reporting.
  Task       17 on host nid003074 reporting.
  Task       18 on host nid003074 reporting.
  Task       19 on host nid003074 reporting.
  Task       20 on host nid003074 reporting.
  Task       21 on host nid003074 reporting.
  Task       22 on host nid003074 reporting.
  Task       23 on host nid003074 reporting.
  Task       24 on host nid003074 reporting.
  Task       25 on host nid003074 reporting.
  Task       26 on host nid003074 reporting.
  Task       27 on host nid003074 reporting.
  Task       28 on host nid003074 reporting.
  Task       29 on host nid003074 reporting.
  Task       30 on host nid003074 reporting.
  Task       31 on host nid003074 reporting.
  Task       32 on host nid003074 reporting.
  Task       33 on host nid003074 reporting.
  Task       34 on host nid003074 reporting.
  Task       35 on host nid003074 reporting.
  Task       36 on host nid003074 reporting.
  Task       37 on host nid003074 reporting.
  Task       38 on host nid003074 reporting.
  Task       39 on host nid003074 reporting.
  Task       40 on host nid003074 reporting.
  Task       41 on host nid003074 reporting.
  Task       42 on host nid003074 reporting.
  Task       43 on host nid003074 reporting.
  Task       44 on host nid003074 reporting.
  Task       45 on host nid003074 reporting.
  Task       46 on host nid003074 reporting.
  Task       47 on host nid003074 reporting.
  Task       48 on host nid003074 reporting.
  Task       49 on host nid003074 reporting.
  Task       50 on host nid003074 reporting.
  Task       51 on host nid003074 reporting.
  Task       52 on host nid003074 reporting.
  Task       53 on host nid003074 reporting.
  Task       54 on host nid003074 reporting.
  Task       55 on host nid003074 reporting.
  Task       56 on host nid003074 reporting.
  Task       57 on host nid003074 reporting.
  Task       58 on host nid003074 reporting.
  Task       59 on host nid003074 reporting.
  Task       60 on host nid003074 reporting.
  Task       61 on host nid003074 reporting.
  Task       62 on host nid003074 reporting.
  Task       63 on host nid003074 reporting.
  Task       64 on host nid003075 reporting.
  Task       65 on host nid003075 reporting.
  Task       66 on host nid003075 reporting.
  Task       67 on host nid003075 reporting.
  Task       68 on host nid003075 reporting.
  Task       69 on host nid003075 reporting.
  Task       70 on host nid003075 reporting.
  Task       71 on host nid003075 reporting.
  Task       72 on host nid003075 reporting.
  Task       73 on host nid003075 reporting.
  Task       74 on host nid003075 reporting.
  Task       75 on host nid003075 reporting.
  Task       76 on host nid003075 reporting.
  Task       77 on host nid003075 reporting.
  Task       78 on host nid003075 reporting.
  Task       79 on host nid003075 reporting.
  Task       80 on host nid003075 reporting.
  Task       81 on host nid003075 reporting.
  Task       82 on host nid003075 reporting.
  Task       83 on host nid003075 reporting.
  Task       84 on host nid003075 reporting.
  Task       85 on host nid003075 reporting.
  Task       86 on host nid003075 reporting.
  Task       87 on host nid003075 reporting.
  Task       88 on host nid003075 reporting.
  Task       89 on host nid003075 reporting.
  Task       90 on host nid003075 reporting.
  Task       91 on host nid003075 reporting.
  Task       92 on host nid003075 reporting.
  Task       93 on host nid003075 reporting.
  Task       94 on host nid003075 reporting.
  Task       95 on host nid003075 reporting.
  Task       96 on host nid003075 reporting.
  Task       97 on host nid003075 reporting.
  Task       98 on host nid003075 reporting.
  Task       99 on host nid003075 reporting.
  Task      100 on host nid003075 reporting.
  Task      101 on host nid003075 reporting.
  Task      102 on host nid003075 reporting.
  Task      103 on host nid003075 reporting.
  Task      104 on host nid003075 reporting.
  Task      105 on host nid003075 reporting.
  Task      106 on host nid003075 reporting.
  Task      107 on host nid003075 reporting.
  Task      108 on host nid003075 reporting.
  Task      109 on host nid003075 reporting.
  Task      110 on host nid003075 reporting.
  Task      111 on host nid003075 reporting.
  Task      112 on host nid003075 reporting.
  Task      113 on host nid003075 reporting.
  Task      114 on host nid003075 reporting.
  Task      115 on host nid003075 reporting.
  Task      116 on host nid003075 reporting.
  Task      117 on host nid003075 reporting.
  Task      118 on host nid003075 reporting.
  Task      119 on host nid003075 reporting.
  Task      120 on host nid003075 reporting.
  Task      121 on host nid003075 reporting.
  Task      122 on host nid003075 reporting.
  Task      123 on host nid003075 reporting.
  Task      124 on host nid003075 reporting.
  Task      125 on host nid003075 reporting.
  Task      126 on host nid003075 reporting.
  Task      127 on host nid003075 reporting.
  Task      128 on host nid003076 reporting.
  Task      129 on host nid003076 reporting.
  Task      130 on host nid003076 reporting.
  Task      131 on host nid003076 reporting.
  Task      132 on host nid003076 reporting.
  Task      133 on host nid003076 reporting.
  Task      134 on host nid003076 reporting.
  Task      135 on host nid003076 reporting.
  Task      136 on host nid003076 reporting.
  Task      137 on host nid003076 reporting.
  Task      138 on host nid003076 reporting.
  Task      139 on host nid003076 reporting.
  Task      140 on host nid003076 reporting.
  Task      141 on host nid003076 reporting.
  Task      142 on host nid003076 reporting.
  Task      143 on host nid003076 reporting.
  Task      144 on host nid003076 reporting.
  Task      145 on host nid003076 reporting.
  Task      146 on host nid003076 reporting.
  Task      147 on host nid003076 reporting.
  Task      148 on host nid003076 reporting.
  Task      149 on host nid003076 reporting.
  Task      150 on host nid003076 reporting.
  Task      151 on host nid003076 reporting.
  Task      152 on host nid003076 reporting.
  Task      153 on host nid003076 reporting.
  Task      154 on host nid003076 reporting.
  Task      155 on host nid003076 reporting.
  Task      156 on host nid003076 reporting.
  Task      157 on host nid003076 reporting.
  Task      158 on host nid003076 reporting.
  Task      159 on host nid003076 reporting.
  Task      160 on host nid003076 reporting.
  Task      161 on host nid003076 reporting.
  Task      162 on host nid003076 reporting.
  Task      163 on host nid003076 reporting.
  Task      164 on host nid003076 reporting.
  Task      165 on host nid003076 reporting.
  Task      166 on host nid003076 reporting.
  Task      167 on host nid003076 reporting.
  Task      168 on host nid003076 reporting.
  Task      169 on host nid003076 reporting.
  Task      170 on host nid003076 reporting.
  Task      171 on host nid003076 reporting.
  Task      172 on host nid003076 reporting.
  Task      173 on host nid003076 reporting.
  Task      174 on host nid003076 reporting.
  Task      175 on host nid003076 reporting.
  Task      176 on host nid003076 reporting.
  Task      177 on host nid003076 reporting.
  Task      178 on host nid003076 reporting.
  Task      179 on host nid003076 reporting.
  Task      180 on host nid003076 reporting.
  Task      181 on host nid003076 reporting.
  Task      182 on host nid003076 reporting.
  Task      183 on host nid003076 reporting.
  Task      184 on host nid003076 reporting.
  Task      185 on host nid003076 reporting.
  Task      186 on host nid003076 reporting.
  Task      187 on host nid003076 reporting.
  Task      188 on host nid003076 reporting.
  Task      189 on host nid003076 reporting.
  Task      190 on host nid003076 reporting.
  Task      191 on host nid003076 reporting.
  Task      192 on host nid003077 reporting.
  Task      193 on host nid003077 reporting.
  Task      194 on host nid003077 reporting.
  Task      195 on host nid003077 reporting.
  Task      196 on host nid003077 reporting.
  Task      197 on host nid003077 reporting.
  Task      198 on host nid003077 reporting.
  Task      199 on host nid003077 reporting.
  Task      200 on host nid003077 reporting.
  Task      201 on host nid003077 reporting.
  Task      202 on host nid003077 reporting.
  Task      203 on host nid003077 reporting.
  Task      204 on host nid003077 reporting.
  Task      205 on host nid003077 reporting.
  Task      206 on host nid003077 reporting.
  Task      207 on host nid003077 reporting.
  Task      208 on host nid003077 reporting.
  Task      209 on host nid003077 reporting.
  Task      210 on host nid003077 reporting.
  Task      211 on host nid003077 reporting.
  Task      212 on host nid003077 reporting.
  Task      213 on host nid003077 reporting.
  Task      214 on host nid003077 reporting.
  Task      215 on host nid003077 reporting.
  Task      216 on host nid003077 reporting.
  Task      217 on host nid003077 reporting.
  Task      218 on host nid003077 reporting.
  Task      219 on host nid003077 reporting.
  Task      220 on host nid003077 reporting.
  Task      221 on host nid003077 reporting.
  Task      222 on host nid003077 reporting.
  Task      223 on host nid003077 reporting.
  Task      224 on host nid003077 reporting.
  Task      225 on host nid003077 reporting.
  Task      226 on host nid003077 reporting.
  Task      227 on host nid003077 reporting.
  Task      228 on host nid003077 reporting.
  Task      229 on host nid003077 reporting.
  Task      230 on host nid003077 reporting.
  Task      231 on host nid003077 reporting.
  Task      232 on host nid003077 reporting.
  Task      233 on host nid003077 reporting.
  Task      234 on host nid003077 reporting.
  Task      235 on host nid003077 reporting.
  Task      236 on host nid003077 reporting.
  Task      237 on host nid003077 reporting.
  Task      238 on host nid003077 reporting.
  Task      239 on host nid003077 reporting.
  Task      240 on host nid003077 reporting.
  Task      241 on host nid003077 reporting.
  Task      242 on host nid003077 reporting.
  Task      243 on host nid003077 reporting.
  Task      244 on host nid003077 reporting.
  Task      245 on host nid003077 reporting.
  Task      246 on host nid003077 reporting.
  Task      247 on host nid003077 reporting.
  Task      248 on host nid003077 reporting.
  Task      249 on host nid003077 reporting.
  Task      250 on host nid003077 reporting.
  Task      251 on host nid003077 reporting.
  Task      252 on host nid003077 reporting.
  Task      253 on host nid003077 reporting.
  Task      254 on host nid003077 reporting.
  Task      255 on host nid003077 reporting.

  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 16
  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 : 55B7E03D-7C0E-4182-A525-F25E2245AFA3
  #
  lattice_vector      0.00000000      3.16243879      3.16243879
  lattice_vector      3.16243879      0.00000000      3.16243879
  lattice_vector      3.16243879      3.16243879      0.00000000
  atom_frac       0.00000000      0.00000000      0.00000000 Ba
  atom_frac       0.50000000      0.50000000      0.50000000 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             0.2000000030
  hessian_block_lv             1       1           4.224882           0.000000           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                   :        2
  | 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        16
  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.
------------------------------------------------------------
 * Large trust radius value found - resetting to the current value of max_atomic_move,      0.20000000 A.
  | The smallest distance between any two atoms is         3.16243879 AA.
  | The first atom of this pair is atom number                      1 .
  | The second atom of this pair is atom number                     2 .
  | Wigner-Seitz cell of the first atom image           0     0     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  : 48
  | Space group           : 225
  | International         : Fm-3m
  | Schoenflies           : Oh^5
  Input structure read successfully.
  The structure contains        2 atoms,  and a total of         72.000 electrons.

  Input geometry:
  | Unit cell:
  |        0.00000000        3.16243879        3.16243879
  |        3.16243879        0.00000000        3.16243879
  |        3.16243879        3.16243879        0.00000000
  | Atomic structure:
  |       Atom                x [A]            y [A]            z [A]
  |    1: Species Ba            0.00000000        0.00000000        0.00000000
  |    2: Species S             3.16243879        3.16243879        3.16243879

  Lattice parameters for 3D lattice (in Angstroms) :     4.472364    4.472364    4.472364
  Angle(s) between unit vectors (in degrees)       :    60.000000   60.000000   60.000000


  Quantities derived from the lattice vectors (in Angstrom^-1):
  | Reciprocal lattice vector 1: -0.993408  0.993408  0.993408
  | Reciprocal lattice vector 2:  0.993408 -0.993408  0.993408
  | Reciprocal lattice vector 3:  0.993408  0.993408 -0.993408
  | Unit cell volume                               :   0.632552E+02  Angstrom^3

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Ba
       atom_frac         0.50000000        0.50000000        0.50000000  S


  Finished reading input file 'control.in'.


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

  Consistency checks for stacksize environment parameter are next.

  | Maximum stacksize for task 0: unlimited
  | Maximum stacksize for task 1: unlimited
  | Maximum stacksize for task 2: unlimited
  | Maximum stacksize for task 3: unlimited
  | Maximum stacksize for task 4: unlimited
  | Maximum stacksize for task 5: unlimited
  | Maximum stacksize for task 6: unlimited
  | Maximum stacksize for task 7: unlimited
  | Maximum stacksize for task 8: unlimited
  | Maximum stacksize for task 9: unlimited
  | Maximum stacksize for task 10: unlimited
  | Maximum stacksize for task 11: unlimited
  | Maximum stacksize for task 12: unlimited
  | Maximum stacksize for task 13: unlimited
  | Maximum stacksize for task 14: unlimited
  | Maximum stacksize for task 15: unlimited
  | Maximum stacksize for task 16: unlimited
  | Maximum stacksize for task 17: unlimited
  | Maximum stacksize for task 18: unlimited
  | Maximum stacksize for task 19: unlimited
  | Maximum stacksize for task 20: unlimited
  | Maximum stacksize for task 21: unlimited
  | Maximum stacksize for task 22: unlimited
  | Maximum stacksize for task 23: unlimited
  | Maximum stacksize for task 24: unlimited
  | Maximum stacksize for task 25: unlimited
  | Maximum stacksize for task 26: unlimited
  | Maximum stacksize for task 27: unlimited
  | Maximum stacksize for task 28: unlimited
  | Maximum stacksize for task 29: unlimited
  | Maximum stacksize for task 30: unlimited
  | Maximum stacksize for task 31: unlimited
  | Maximum stacksize for task 32: unlimited
  | Maximum stacksize for task 33: unlimited
  | Maximum stacksize for task 34: unlimited
  | Maximum stacksize for task 35: unlimited
  | Maximum stacksize for task 36: unlimited
  | Maximum stacksize for task 37: unlimited
  | Maximum stacksize for task 38: unlimited
  | Maximum stacksize for task 39: unlimited
  | Maximum stacksize for task 40: unlimited
  | Maximum stacksize for task 41: unlimited
  | Maximum stacksize for task 42: unlimited
  | Maximum stacksize for task 43: unlimited
  | Maximum stacksize for task 44: unlimited
  | Maximum stacksize for task 45: unlimited
  | Maximum stacksize for task 46: unlimited
  | Maximum stacksize for task 47: unlimited
  | Maximum stacksize for task 48: unlimited
  | Maximum stacksize for task 49: unlimited
  | Maximum stacksize for task 50: unlimited
  | Maximum stacksize for task 51: unlimited
  | Maximum stacksize for task 52: unlimited
  | Maximum stacksize for task 53: unlimited
  | Maximum stacksize for task 54: unlimited
  | Maximum stacksize for task 55: unlimited
  | Maximum stacksize for task 56: unlimited
  | Maximum stacksize for task 57: unlimited
  | Maximum stacksize for task 58: unlimited
  | Maximum stacksize for task 59: unlimited
  | Maximum stacksize for task 60: unlimited
  | Maximum stacksize for task 61: unlimited
  | Maximum stacksize for task 62: unlimited
  | Maximum stacksize for task 63: unlimited
  | Maximum stacksize for task 64: unlimited
  | Maximum stacksize for task 65: unlimited
  | Maximum stacksize for task 66: unlimited
  | Maximum stacksize for task 67: unlimited
  | Maximum stacksize for task 68: unlimited
  | Maximum stacksize for task 69: unlimited
  | Maximum stacksize for task 70: unlimited
  | Maximum stacksize for task 71: unlimited
  | Maximum stacksize for task 72: unlimited
  | Maximum stacksize for task 73: unlimited
  | Maximum stacksize for task 74: unlimited
  | Maximum stacksize for task 75: unlimited
  | Maximum stacksize for task 76: unlimited
  | Maximum stacksize for task 77: unlimited
  | Maximum stacksize for task 78: unlimited
  | Maximum stacksize for task 79: unlimited
  | Maximum stacksize for task 80: unlimited
  | Maximum stacksize for task 81: unlimited
  | Maximum stacksize for task 82: unlimited
  | Maximum stacksize for task 83: unlimited
  | Maximum stacksize for task 84: unlimited
  | Maximum stacksize for task 85: unlimited
  | Maximum stacksize for task 86: unlimited
  | Maximum stacksize for task 87: unlimited
  | Maximum stacksize for task 88: unlimited
  | Maximum stacksize for task 89: unlimited
  | Maximum stacksize for task 90: unlimited
  | Maximum stacksize for task 91: unlimited
  | Maximum stacksize for task 92: unlimited
  | Maximum stacksize for task 93: unlimited
  | Maximum stacksize for task 94: unlimited
  | Maximum stacksize for task 95: unlimited
  | Maximum stacksize for task 96: unlimited
  | Maximum stacksize for task 97: unlimited
  | Maximum stacksize for task 98: unlimited
  | Maximum stacksize for task 99: unlimited
  | Maximum stacksize for task 100: unlimited
  | Maximum stacksize for task 101: unlimited
  | Maximum stacksize for task 102: unlimited
  | Maximum stacksize for task 103: unlimited
  | Maximum stacksize for task 104: unlimited
  | Maximum stacksize for task 105: unlimited
  | Maximum stacksize for task 106: unlimited
  | Maximum stacksize for task 107: unlimited
  | Maximum stacksize for task 108: unlimited
  | Maximum stacksize for task 109: unlimited
  | Maximum stacksize for task 110: unlimited
  | Maximum stacksize for task 111: unlimited
  | Maximum stacksize for task 112: unlimited
  | Maximum stacksize for task 113: unlimited
  | Maximum stacksize for task 114: unlimited
  | Maximum stacksize for task 115: unlimited
  | Maximum stacksize for task 116: unlimited
  | Maximum stacksize for task 117: unlimited
  | Maximum stacksize for task 118: unlimited
  | Maximum stacksize for task 119: unlimited
  | Maximum stacksize for task 120: unlimited
  | Maximum stacksize for task 121: unlimited
  | Maximum stacksize for task 122: unlimited
  | Maximum stacksize for task 123: unlimited
  | Maximum stacksize for task 124: unlimited
  | Maximum stacksize for task 125: unlimited
  | Maximum stacksize for task 126: unlimited
  | Maximum stacksize for task 127: unlimited
  | Maximum stacksize for task 128: unlimited
  | Maximum stacksize for task 129: unlimited
  | Maximum stacksize for task 130: unlimited
  | Maximum stacksize for task 131: unlimited
  | Maximum stacksize for task 132: unlimited
  | Maximum stacksize for task 133: unlimited
  | Maximum stacksize for task 134: unlimited
  | Maximum stacksize for task 135: unlimited
  | Maximum stacksize for task 136: unlimited
  | Maximum stacksize for task 137: unlimited
  | Maximum stacksize for task 138: unlimited
  | Maximum stacksize for task 139: unlimited
  | Maximum stacksize for task 140: unlimited
  | Maximum stacksize for task 141: unlimited
  | Maximum stacksize for task 142: unlimited
  | Maximum stacksize for task 143: unlimited
  | Maximum stacksize for task 144: unlimited
  | Maximum stacksize for task 145: unlimited
  | Maximum stacksize for task 146: unlimited
  | Maximum stacksize for task 147: unlimited
  | Maximum stacksize for task 148: unlimited
  | Maximum stacksize for task 149: unlimited
  | Maximum stacksize for task 150: unlimited
  | Maximum stacksize for task 151: unlimited
  | Maximum stacksize for task 152: unlimited
  | Maximum stacksize for task 153: unlimited
  | Maximum stacksize for task 154: unlimited
  | Maximum stacksize for task 155: unlimited
  | Maximum stacksize for task 156: unlimited
  | Maximum stacksize for task 157: unlimited
  | Maximum stacksize for task 158: unlimited
  | Maximum stacksize for task 159: unlimited
  | Maximum stacksize for task 160: unlimited
  | Maximum stacksize for task 161: unlimited
  | Maximum stacksize for task 162: unlimited
  | Maximum stacksize for task 163: unlimited
  | Maximum stacksize for task 164: unlimited
  | Maximum stacksize for task 165: unlimited
  | Maximum stacksize for task 166: unlimited
  | Maximum stacksize for task 167: unlimited
  | Maximum stacksize for task 168: unlimited
  | Maximum stacksize for task 169: unlimited
  | Maximum stacksize for task 170: unlimited
  | Maximum stacksize for task 171: unlimited
  | Maximum stacksize for task 172: unlimited
  | Maximum stacksize for task 173: unlimited
  | Maximum stacksize for task 174: unlimited
  | Maximum stacksize for task 175: unlimited
  | Maximum stacksize for task 176: unlimited
  | Maximum stacksize for task 177: unlimited
  | Maximum stacksize for task 178: unlimited
  | Maximum stacksize for task 179: unlimited
  | Maximum stacksize for task 180: unlimited
  | Maximum stacksize for task 181: unlimited
  | Maximum stacksize for task 182: unlimited
  | Maximum stacksize for task 183: unlimited
  | Maximum stacksize for task 184: unlimited
  | Maximum stacksize for task 185: unlimited
  | Maximum stacksize for task 186: unlimited
  | Maximum stacksize for task 187: unlimited
  | Maximum stacksize for task 188: unlimited
  | Maximum stacksize for task 189: unlimited
  | Maximum stacksize for task 190: unlimited
  | Maximum stacksize for task 191: unlimited
  | Maximum stacksize for task 192: unlimited
  | Maximum stacksize for task 193: unlimited
  | Maximum stacksize for task 194: unlimited
  | Maximum stacksize for task 195: unlimited
  | Maximum stacksize for task 196: unlimited
  | Maximum stacksize for task 197: unlimited
  | Maximum stacksize for task 198: unlimited
  | Maximum stacksize for task 199: unlimited
  | Maximum stacksize for task 200: unlimited
  | Maximum stacksize for task 201: unlimited
  | Maximum stacksize for task 202: unlimited
  | Maximum stacksize for task 203: unlimited
  | Maximum stacksize for task 204: unlimited
  | Maximum stacksize for task 205: unlimited
  | Maximum stacksize for task 206: unlimited
  | Maximum stacksize for task 207: unlimited
  | Maximum stacksize for task 208: unlimited
  | Maximum stacksize for task 209: unlimited
  | Maximum stacksize for task 210: unlimited
  | Maximum stacksize for task 211: unlimited
  | Maximum stacksize for task 212: unlimited
  | Maximum stacksize for task 213: unlimited
  | Maximum stacksize for task 214: unlimited
  | Maximum stacksize for task 215: unlimited
  | Maximum stacksize for task 216: unlimited
  | Maximum stacksize for task 217: unlimited
  | Maximum stacksize for task 218: unlimited
  | Maximum stacksize for task 219: unlimited
  | Maximum stacksize for task 220: unlimited
  | Maximum stacksize for task 221: unlimited
  | Maximum stacksize for task 222: unlimited
  | Maximum stacksize for task 223: unlimited
  | Maximum stacksize for task 224: unlimited
  | Maximum stacksize for task 225: unlimited
  | Maximum stacksize for task 226: unlimited
  | Maximum stacksize for task 227: unlimited
  | Maximum stacksize for task 228: unlimited
  | Maximum stacksize for task 229: unlimited
  | Maximum stacksize for task 230: unlimited
  | Maximum stacksize for task 231: unlimited
  | Maximum stacksize for task 232: unlimited
  | Maximum stacksize for task 233: unlimited
  | Maximum stacksize for task 234: unlimited
  | Maximum stacksize for task 235: unlimited
  | Maximum stacksize for task 236: unlimited
  | Maximum stacksize for task 237: unlimited
  | Maximum stacksize for task 238: unlimited
  | Maximum stacksize for task 239: unlimited
  | Maximum stacksize for task 240: unlimited
  | Maximum stacksize for task 241: unlimited
  | Maximum stacksize for task 242: unlimited
  | Maximum stacksize for task 243: unlimited
  | Maximum stacksize for task 244: unlimited
  | Maximum stacksize for task 245: unlimited
  | Maximum stacksize for task 246: unlimited
  | Maximum stacksize for task 247: unlimited
  | Maximum stacksize for task 248: unlimited
  | Maximum stacksize for task 249: unlimited
  | Maximum stacksize for task 250: unlimited
  | Maximum stacksize for task 251: unlimited
  | Maximum stacksize for task 252: unlimited
  | Maximum stacksize for task 253: unlimited
  | Maximum stacksize for task 254: unlimited
  | Maximum stacksize for task 255: unlimited
  | Current stacksize for task 0: unlimited
  | Current stacksize for task 1: unlimited
  | Current stacksize for task 2: unlimited
  | Current stacksize for task 3: unlimited
  | Current stacksize for task 4: unlimited
  | Current stacksize for task 5: unlimited
  | Current stacksize for task 6: unlimited
  | Current stacksize for task 7: unlimited
  | Current stacksize for task 8: unlimited
  | Current stacksize for task 9: unlimited
  | Current stacksize for task 10: unlimited
  | Current stacksize for task 11: unlimited
  | Current stacksize for task 12: unlimited
  | Current stacksize for task 13: unlimited
  | Current stacksize for task 14: unlimited
  | Current stacksize for task 15: unlimited
  | Current stacksize for task 16: unlimited
  | Current stacksize for task 17: unlimited
  | Current stacksize for task 18: unlimited
  | Current stacksize for task 19: unlimited
  | Current stacksize for task 20: unlimited
  | Current stacksize for task 21: unlimited
  | Current stacksize for task 22: unlimited
  | Current stacksize for task 23: unlimited
  | Current stacksize for task 24: unlimited
  | Current stacksize for task 25: unlimited
  | Current stacksize for task 26: unlimited
  | Current stacksize for task 27: unlimited
  | Current stacksize for task 28: unlimited
  | Current stacksize for task 29: unlimited
  | Current stacksize for task 30: unlimited
  | Current stacksize for task 31: unlimited
  | Current stacksize for task 32: unlimited
  | Current stacksize for task 33: unlimited
  | Current stacksize for task 34: unlimited
  | Current stacksize for task 35: unlimited
  | Current stacksize for task 36: unlimited
  | Current stacksize for task 37: unlimited
  | Current stacksize for task 38: unlimited
  | Current stacksize for task 39: unlimited
  | Current stacksize for task 40: unlimited
  | Current stacksize for task 41: unlimited
  | Current stacksize for task 42: unlimited
  | Current stacksize for task 43: unlimited
  | Current stacksize for task 44: unlimited
  | Current stacksize for task 45: unlimited
  | Current stacksize for task 46: unlimited
  | Current stacksize for task 47: unlimited
  | Current stacksize for task 48: unlimited
  | Current stacksize for task 49: unlimited
  | Current stacksize for task 50: unlimited
  | Current stacksize for task 51: unlimited
  | Current stacksize for task 52: unlimited
  | Current stacksize for task 53: unlimited
  | Current stacksize for task 54: unlimited
  | Current stacksize for task 55: unlimited
  | Current stacksize for task 56: unlimited
  | Current stacksize for task 57: unlimited
  | Current stacksize for task 58: unlimited
  | Current stacksize for task 59: unlimited
  | Current stacksize for task 60: unlimited
  | Current stacksize for task 61: unlimited
  | Current stacksize for task 62: unlimited
  | Current stacksize for task 63: unlimited
  | Current stacksize for task 64: unlimited
  | Current stacksize for task 65: unlimited
  | Current stacksize for task 66: unlimited
  | Current stacksize for task 67: unlimited
  | Current stacksize for task 68: unlimited
  | Current stacksize for task 69: unlimited
  | Current stacksize for task 70: unlimited
  | Current stacksize for task 71: unlimited
  | Current stacksize for task 72: unlimited
  | Current stacksize for task 73: unlimited
  | Current stacksize for task 74: unlimited
  | Current stacksize for task 75: unlimited
  | Current stacksize for task 76: unlimited
  | Current stacksize for task 77: unlimited
  | Current stacksize for task 78: unlimited
  | Current stacksize for task 79: unlimited
  | Current stacksize for task 80: unlimited
  | Current stacksize for task 81: unlimited
  | Current stacksize for task 82: unlimited
  | Current stacksize for task 83: unlimited
  | Current stacksize for task 84: unlimited
  | Current stacksize for task 85: unlimited
  | Current stacksize for task 86: unlimited
  | Current stacksize for task 87: unlimited
  | Current stacksize for task 88: unlimited
  | Current stacksize for task 89: unlimited
  | Current stacksize for task 90: unlimited
  | Current stacksize for task 91: unlimited
  | Current stacksize for task 92: unlimited
  | Current stacksize for task 93: unlimited
  | Current stacksize for task 94: unlimited
  | Current stacksize for task 95: unlimited
  | Current stacksize for task 96: unlimited
  | Current stacksize for task 97: unlimited
  | Current stacksize for task 98: unlimited
  | Current stacksize for task 99: unlimited
  | Current stacksize for task 100: unlimited
  | Current stacksize for task 101: unlimited
  | Current stacksize for task 102: unlimited
  | Current stacksize for task 103: unlimited
  | Current stacksize for task 104: unlimited
  | Current stacksize for task 105: unlimited
  | Current stacksize for task 106: unlimited
  | Current stacksize for task 107: unlimited
  | Current stacksize for task 108: unlimited
  | Current stacksize for task 109: unlimited
  | Current stacksize for task 110: unlimited
  | Current stacksize for task 111: unlimited
  | Current stacksize for task 112: unlimited
  | Current stacksize for task 113: unlimited
  | Current stacksize for task 114: unlimited
  | Current stacksize for task 115: unlimited
  | Current stacksize for task 116: unlimited
  | Current stacksize for task 117: unlimited
  | Current stacksize for task 118: unlimited
  | Current stacksize for task 119: unlimited
  | Current stacksize for task 120: unlimited
  | Current stacksize for task 121: unlimited
  | Current stacksize for task 122: unlimited
  | Current stacksize for task 123: unlimited
  | Current stacksize for task 124: unlimited
  | Current stacksize for task 125: unlimited
  | Current stacksize for task 126: unlimited
  | Current stacksize for task 127: unlimited
  | Current stacksize for task 128: unlimited
  | Current stacksize for task 129: unlimited
  | Current stacksize for task 130: unlimited
  | Current stacksize for task 131: unlimited
  | Current stacksize for task 132: unlimited
  | Current stacksize for task 133: unlimited
  | Current stacksize for task 134: unlimited
  | Current stacksize for task 135: unlimited
  | Current stacksize for task 136: unlimited
  | Current stacksize for task 137: unlimited
  | Current stacksize for task 138: unlimited
  | Current stacksize for task 139: unlimited
  | Current stacksize for task 140: unlimited
  | Current stacksize for task 141: unlimited
  | Current stacksize for task 142: unlimited
  | Current stacksize for task 143: unlimited
  | Current stacksize for task 144: unlimited
  | Current stacksize for task 145: unlimited
  | Current stacksize for task 146: unlimited
  | Current stacksize for task 147: unlimited
  | Current stacksize for task 148: unlimited
  | Current stacksize for task 149: unlimited
  | Current stacksize for task 150: unlimited
  | Current stacksize for task 151: unlimited
  | Current stacksize for task 152: unlimited
  | Current stacksize for task 153: unlimited
  | Current stacksize for task 154: unlimited
  | Current stacksize for task 155: unlimited
  | Current stacksize for task 156: unlimited
  | Current stacksize for task 157: unlimited
  | Current stacksize for task 158: unlimited
  | Current stacksize for task 159: unlimited
  | Current stacksize for task 160: unlimited
  | Current stacksize for task 161: unlimited
  | Current stacksize for task 162: unlimited
  | Current stacksize for task 163: unlimited
  | Current stacksize for task 164: unlimited
  | Current stacksize for task 165: unlimited
  | Current stacksize for task 166: unlimited
  | Current stacksize for task 167: unlimited
  | Current stacksize for task 168: unlimited
  | Current stacksize for task 169: unlimited
  | Current stacksize for task 170: unlimited
  | Current stacksize for task 171: unlimited
  | Current stacksize for task 172: unlimited
  | Current stacksize for task 173: unlimited
  | Current stacksize for task 174: unlimited
  | Current stacksize for task 175: unlimited
  | Current stacksize for task 176: unlimited
  | Current stacksize for task 177: unlimited
  | Current stacksize for task 178: unlimited
  | Current stacksize for task 179: unlimited
  | Current stacksize for task 180: unlimited
  | Current stacksize for task 181: unlimited
  | Current stacksize for task 182: unlimited
  | Current stacksize for task 183: unlimited
  | Current stacksize for task 184: unlimited
  | Current stacksize for task 185: unlimited
  | Current stacksize for task 186: unlimited
  | Current stacksize for task 187: unlimited
  | Current stacksize for task 188: unlimited
  | Current stacksize for task 189: unlimited
  | Current stacksize for task 190: unlimited
  | Current stacksize for task 191: unlimited
  | Current stacksize for task 192: unlimited
  | Current stacksize for task 193: unlimited
  | Current stacksize for task 194: unlimited
  | Current stacksize for task 195: unlimited
  | Current stacksize for task 196: unlimited
  | Current stacksize for task 197: unlimited
  | Current stacksize for task 198: unlimited
  | Current stacksize for task 199: unlimited
  | Current stacksize for task 200: unlimited
  | Current stacksize for task 201: unlimited
  | Current stacksize for task 202: unlimited
  | Current stacksize for task 203: unlimited
  | Current stacksize for task 204: unlimited
  | Current stacksize for task 205: unlimited
  | Current stacksize for task 206: unlimited
  | Current stacksize for task 207: unlimited
  | Current stacksize for task 208: unlimited
  | Current stacksize for task 209: unlimited
  | Current stacksize for task 210: unlimited
  | Current stacksize for task 211: unlimited
  | Current stacksize for task 212: unlimited
  | Current stacksize for task 213: unlimited
  | Current stacksize for task 214: unlimited
  | Current stacksize for task 215: unlimited
  | Current stacksize for task 216: unlimited
  | Current stacksize for task 217: unlimited
  | Current stacksize for task 218: unlimited
  | Current stacksize for task 219: unlimited
  | Current stacksize for task 220: unlimited
  | Current stacksize for task 221: unlimited
  | Current stacksize for task 222: unlimited
  | Current stacksize for task 223: unlimited
  | Current stacksize for task 224: unlimited
  | Current stacksize for task 225: unlimited
  | Current stacksize for task 226: unlimited
  | Current stacksize for task 227: unlimited
  | Current stacksize for task 228: unlimited
  | Current stacksize for task 229: unlimited
  | Current stacksize for task 230: unlimited
  | Current stacksize for task 231: unlimited
  | Current stacksize for task 232: unlimited
  | Current stacksize for task 233: unlimited
  | Current stacksize for task 234: unlimited
  | Current stacksize for task 235: unlimited
  | Current stacksize for task 236: unlimited
  | Current stacksize for task 237: unlimited
  | Current stacksize for task 238: unlimited
  | Current stacksize for task 239: unlimited
  | Current stacksize for task 240: unlimited
  | Current stacksize for task 241: unlimited
  | Current stacksize for task 242: unlimited
  | Current stacksize for task 243: unlimited
  | Current stacksize for task 244: unlimited
  | Current stacksize for task 245: unlimited
  | Current stacksize for task 246: unlimited
  | Current stacksize for task 247: unlimited
  | Current stacksize for task 248: unlimited
  | Current stacksize for task 249: unlimited
  | Current stacksize for task 250: unlimited
  | Current stacksize for task 251: unlimited
  | Current stacksize for task 252: unlimited
  | Current stacksize for task 253: unlimited
  | Current stacksize for task 254: unlimited
  | Current stacksize for task 255: unlimited

  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):      4.58503583 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:        9
  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            :       99
  | Number of Kohn-Sham states (occupied + empty):       45
------------------------------------------------------------

------------------------------------------------------------
          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 :       99

  Per-task memory consumption for arrays in subroutine allocate_ext:
  |          16.450544MB.
  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)          :      0.642 s.
  Wall clock time (cpu1) :      0.688 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:     4096 to     2052
  | Number of k-points                             :      2052
  The eigenvectors in the calculations are COMPLEX.
  | K-points in task   0:         8
  | K-points in task   1:         9
  | K-points in task   2:         9
  | K-points in task   3:         9
  | K-points in task   4:         9
  | K-points in task   5:         8
  | K-points in task   6:         8
  | K-points in task   7:         8
  | K-points in task   8:         8
  | K-points in task   9:         8
  | K-points in task  10:         8
  | K-points in task  11:         8
  | K-points in task  12:         8
  | K-points in task  13:         8
  | K-points in task  14:         8
  | K-points in task  15:         8
  | K-points in task  16:         8
  | K-points in task  17:         8
  | K-points in task  18:         8
  | K-points in task  19:         8
  | K-points in task  20:         8
  | K-points in task  21:         8
  | K-points in task  22:         8
  | K-points in task  23:         8
  | K-points in task  24:         8
  | K-points in task  25:         8
  | K-points in task  26:         8
  | K-points in task  27:         8
  | K-points in task  28:         8
  | K-points in task  29:         8
  | K-points in task  30:         8
  | K-points in task  31:         8
  | K-points in task  32:         8
  | K-points in task  33:         8
  | K-points in task  34:         8
  | K-points in task  35:         8
  | K-points in task  36:         8
  | K-points in task  37:         8
  | K-points in task  38:         8
  | K-points in task  39:         8
  | K-points in task  40:         8
  | K-points in task  41:         8
  | K-points in task  42:         8
  | K-points in task  43:         8
  | K-points in task  44:         8
  | K-points in task  45:         8
  | K-points in task  46:         8
  | K-points in task  47:         8
  | K-points in task  48:         8
  | K-points in task  49:         8
  | K-points in task  50:         8
  | K-points in task  51:         8
  | K-points in task  52:         8
  | K-points in task  53:         8
  | K-points in task  54:         8
  | K-points in task  55:         8
  | K-points in task  56:         8
  | K-points in task  57:         8
  | K-points in task  58:         8
  | K-points in task  59:         8
  | K-points in task  60:         8
  | K-points in task  61:         8
  | K-points in task  62:         8
  | K-points in task  63:         8
  | K-points in task  64:         8
  | K-points in task  65:         8
  | K-points in task  66:         8
  | K-points in task  67:         8
  | K-points in task  68:         8
  | K-points in task  69:         8
  | K-points in task  70:         8
  | K-points in task  71:         8
  | K-points in task  72:         8
  | K-points in task  73:         8
  | K-points in task  74:         8
  | K-points in task  75:         8
  | K-points in task  76:         8
  | K-points in task  77:         8
  | K-points in task  78:         8
  | K-points in task  79:         8
  | K-points in task  80:         8
  | K-points in task  81:         8
  | K-points in task  82:         8
  | K-points in task  83:         8
  | K-points in task  84:         8
  | K-points in task  85:         8
  | K-points in task  86:         8
  | K-points in task  87:         8
  | K-points in task  88:         8
  | K-points in task  89:         8
  | K-points in task  90:         8
  | K-points in task  91:         8
  | K-points in task  92:         8
  | K-points in task  93:         8
  | K-points in task  94:         8
  | K-points in task  95:         8
  | K-points in task  96:         8
  | K-points in task  97:         8
  | K-points in task  98:         8
  | K-points in task  99:         8
  | K-points in task 100:         8
  | K-points in task 101:         8
  | K-points in task 102:         8
  | K-points in task 103:         8
  | K-points in task 104:         8
  | K-points in task 105:         8
  | K-points in task 106:         8
  | K-points in task 107:         8
  | K-points in task 108:         8
  | K-points in task 109:         8
  | K-points in task 110:         8
  | K-points in task 111:         8
  | K-points in task 112:         8
  | K-points in task 113:         8
  | K-points in task 114:         8
  | K-points in task 115:         8
  | K-points in task 116:         8
  | K-points in task 117:         8
  | K-points in task 118:         8
  | K-points in task 119:         8
  | K-points in task 120:         8
  | K-points in task 121:         8
  | K-points in task 122:         8
  | K-points in task 123:         8
  | K-points in task 124:         8
  | K-points in task 125:         8
  | K-points in task 126:         8
  | K-points in task 127:         8
  | K-points in task 128:         8
  | K-points in task 129:         8
  | K-points in task 130:         8
  | K-points in task 131:         8
  | K-points in task 132:         8
  | K-points in task 133:         8
  | K-points in task 134:         8
  | K-points in task 135:         8
  | K-points in task 136:         8
  | K-points in task 137:         8
  | K-points in task 138:         8
  | K-points in task 139:         8
  | K-points in task 140:         8
  | K-points in task 141:         8
  | K-points in task 142:         8
  | K-points in task 143:         8
  | K-points in task 144:         8
  | K-points in task 145:         8
  | K-points in task 146:         8
  | K-points in task 147:         8
  | K-points in task 148:         8
  | K-points in task 149:         8
  | K-points in task 150:         8
  | K-points in task 151:         8
  | K-points in task 152:         8
  | K-points in task 153:         8
  | K-points in task 154:         8
  | K-points in task 155:         8
  | K-points in task 156:         8
  | K-points in task 157:         8
  | K-points in task 158:         8
  | K-points in task 159:         8
  | K-points in task 160:         8
  | K-points in task 161:         8
  | K-points in task 162:         8
  | K-points in task 163:         8
  | K-points in task 164:         8
  | K-points in task 165:         8
  | K-points in task 166:         8
  | K-points in task 167:         8
  | K-points in task 168:         8
  | K-points in task 169:         8
  | K-points in task 170:         8
  | K-points in task 171:         8
  | K-points in task 172:         8
  | K-points in task 173:         8
  | K-points in task 174:         8
  | K-points in task 175:         8
  | K-points in task 176:         8
  | K-points in task 177:         8
  | K-points in task 178:         8
  | K-points in task 179:         8
  | K-points in task 180:         8
  | K-points in task 181:         8
  | K-points in task 182:         8
  | K-points in task 183:         8
  | K-points in task 184:         8
  | K-points in task 185:         8
  | K-points in task 186:         8
  | K-points in task 187:         8
  | K-points in task 188:         8
  | K-points in task 189:         8
  | K-points in task 190:         8
  | K-points in task 191:         8
  | K-points in task 192:         8
  | K-points in task 193:         8
  | K-points in task 194:         8
  | K-points in task 195:         8
  | K-points in task 196:         8
  | K-points in task 197:         8
  | K-points in task 198:         8
  | K-points in task 199:         8
  | K-points in task 200:         8
  | K-points in task 201:         8
  | K-points in task 202:         8
  | K-points in task 203:         8
  | K-points in task 204:         8
  | K-points in task 205:         8
  | K-points in task 206:         8
  | K-points in task 207:         8
  | K-points in task 208:         8
  | K-points in task 209:         8
  | K-points in task 210:         8
  | K-points in task 211:         8
  | K-points in task 212:         8
  | K-points in task 213:         8
  | K-points in task 214:         8
  | K-points in task 215:         8
  | K-points in task 216:         8
  | K-points in task 217:         8
  | K-points in task 218:         8
  | K-points in task 219:         8
  | K-points in task 220:         8
  | K-points in task 221:         8
  | K-points in task 222:         8
  | K-points in task 223:         8
  | K-points in task 224:         8
  | K-points in task 225:         8
  | K-points in task 226:         8
  | K-points in task 227:         8
  | K-points in task 228:         8
  | K-points in task 229:         8
  | K-points in task 230:         8
  | K-points in task 231:         8
  | K-points in task 232:         8
  | K-points in task 233:         8
  | K-points in task 234:         8
  | K-points in task 235:         8
  | K-points in task 236:         8
  | K-points in task 237:         8
  | K-points in task 238:         8
  | K-points in task 239:         8
  | K-points in task 240:         8
  | K-points in task 241:         8
  | K-points in task 242:         8
  | K-points in task 243:         8
  | K-points in task 244:         8
  | K-points in task 245:         8
  | K-points in task 246:         8
  | K-points in task 247:         8
  | K-points in task 248:         8
  | K-points in task 249:         8
  | K-points in task 250:         8
  | K-points in task 251:         8
  | K-points in task 252:         8
  | K-points in task 253:         8
  | K-points in task 254:         8
  | K-points in task 255:         8
  | Number of basis functions in the Hamiltonian integrals :      4598
  | Number of basis functions in a single unit cell        :        99
  | Number of centers in hartree potential         :      1010
  | Number of centers in hartree multipole         :       606
  | Number of centers in electron density summation:       432
  | Number of centers in basis integrals           :       453
  | Number of centers in integrals                 :       137
  | Number of centers in hamiltonian               :       582
  | Consuming      11478 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :        2197
  | Number of super-cells (after PM_index) [n_cells]             :         358
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         358
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :      390937

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

          Date     :  20220721, Time     :  101134.195
------------------------------------------------------------
  | Estimated reciprocal-space cutoff momentum G_max:         2.09134164 bohr^-1 .
  | Reciprocal lattice points for long-range Hartree potential:      58
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  | Number of batches:      692
  | Maximal batch size:     127
  | Minimal batch size:      27
  | Average batch size:      79.295
  | Standard deviation of batch sizes:      20.653

  Integration load balanced across   256 MPI tasks.
  Work distribution over tasks is as follows:
  Task     0 has        247 integration points.
  Task     1 has        224 integration points.
  Task     2 has        261 integration points.
  Task     3 has        258 integration points.
  Task     4 has        227 integration points.
  Task     5 has        221 integration points.
  Task     6 has        261 integration points.
  Task     7 has        263 integration points.
  Task     8 has        187 integration points.
  Task     9 has        188 integration points.
  Task    10 has        248 integration points.
  Task    11 has        182 integration points.
  Task    12 has        182 integration points.
  Task    13 has        186 integration points.
  Task    14 has        200 integration points.
  Task    15 has        204 integration points.
  Task    16 has        210 integration points.
  Task    17 has        204 integration points.
  Task    18 has        259 integration points.
  Task    19 has        210 integration points.
  Task    20 has        245 integration points.
  Task    21 has        225 integration points.
  Task    22 has        202 integration points.
  Task    23 has        224 integration points.
  Task    24 has        264 integration points.
  Task    25 has        204 integration points.
  Task    26 has        289 integration points.
  Task    27 has        246 integration points.
  Task    28 has        190 integration points.
  Task    29 has        179 integration points.
  Task    30 has        181 integration points.
  Task    31 has        180 integration points.
  Task    32 has        186 integration points.
  Task    33 has        192 integration points.
  Task    34 has        182 integration points.
  Task    35 has        183 integration points.
  Task    36 has        185 integration points.
  Task    37 has        253 integration points.
  Task    38 has        249 integration points.
  Task    39 has        185 integration points.
  Task    40 has        189 integration points.
  Task    41 has        211 integration points.
  Task    42 has        192 integration points.
  Task    43 has        258 integration points.
  Task    44 has        196 integration points.
  Task    45 has        195 integration points.
  Task    46 has        181 integration points.
  Task    47 has        212 integration points.
  Task    48 has        225 integration points.
  Task    49 has        198 integration points.
  Task    50 has        183 integration points.
  Task    51 has        236 integration points.
  Task    52 has        230 integration points.
  Task    53 has        260 integration points.
  Task    54 has        234 integration points.
  Task    55 has        208 integration points.
  Task    56 has        181 integration points.
  Task    57 has        181 integration points.
  Task    58 has        216 integration points.
  Task    59 has        204 integration points.
  Task    60 has        210 integration points.
  Task    61 has        180 integration points.
  Task    62 has        256 integration points.
  Task    63 has        230 integration points.
  Task    64 has        210 integration points.
  Task    65 has        248 integration points.
  Task    66 has        201 integration points.
  Task    67 has        279 integration points.
  Task    68 has        221 integration points.
  Task    69 has        245 integration points.
  Task    70 has        213 integration points.
  Task    71 has        291 integration points.
  Task    72 has        194 integration points.
  Task    73 has        260 integration points.
  Task    74 has        207 integration points.
  Task    75 has        218 integration points.
  Task    76 has        220 integration points.
  Task    77 has        213 integration points.
  Task    78 has        207 integration points.
  Task    79 has        196 integration points.
  Task    80 has        182 integration points.
  Task    81 has        264 integration points.
  Task    82 has        195 integration points.
  Task    83 has        216 integration points.
  Task    84 has        199 integration points.
  Task    85 has        187 integration points.
  Task    86 has        223 integration points.
  Task    87 has        225 integration points.
  Task    88 has        219 integration points.
  Task    89 has        249 integration points.
  Task    90 has        184 integration points.
  Task    91 has        202 integration points.
  Task    92 has        232 integration points.
  Task    93 has        235 integration points.
  Task    94 has        231 integration points.
  Task    95 has        258 integration points.
  Task    96 has        235 integration points.
  Task    97 has        228 integration points.
  Task    98 has        264 integration points.
  Task    99 has        224 integration points.
  Task   100 has        263 integration points.
  Task   101 has        224 integration points.
  Task   102 has        223 integration points.
  Task   103 has        264 integration points.
  Task   104 has        267 integration points.
  Task   105 has        195 integration points.
  Task   106 has        193 integration points.
  Task   107 has        178 integration points.
  Task   108 has        214 integration points.
  Task   109 has        197 integration points.
  Task   110 has        196 integration points.
  Task   111 has        180 integration points.
  Task   112 has        259 integration points.
  Task   113 has        265 integration points.
  Task   114 has        213 integration points.
  Task   115 has        234 integration points.
  Task   116 has        209 integration points.
  Task   117 has        265 integration points.
  Task   118 has        226 integration points.
  Task   119 has        260 integration points.
  Task   120 has        195 integration points.
  Task   121 has        198 integration points.
  Task   122 has        196 integration points.
  Task   123 has        251 integration points.
  Task   124 has        257 integration points.
  Task   125 has        204 integration points.
  Task   126 has        187 integration points.
  Task   127 has        259 integration points.
  Task   128 has        184 integration points.
  Task   129 has        209 integration points.
  Task   130 has        201 integration points.
  Task   131 has        198 integration points.
  Task   132 has        193 integration points.
  Task   133 has        198 integration points.
  Task   134 has        253 integration points.
  Task   135 has        197 integration points.
  Task   136 has        196 integration points.
  Task   137 has        200 integration points.
  Task   138 has        178 integration points.
  Task   139 has        236 integration points.
  Task   140 has        180 integration points.
  Task   141 has        187 integration points.
  Task   142 has        264 integration points.
  Task   143 has        183 integration points.
  Task   144 has        226 integration points.
  Task   145 has        185 integration points.
  Task   146 has        216 integration points.
  Task   147 has        190 integration points.
  Task   148 has        262 integration points.
  Task   149 has        206 integration points.
  Task   150 has        213 integration points.
  Task   151 has        188 integration points.
  Task   152 has        202 integration points.
  Task   153 has        188 integration points.
  Task   154 has        232 integration points.
  Task   155 has        199 integration points.
  Task   156 has        232 integration points.
  Task   157 has        197 integration points.
  Task   158 has        179 integration points.
  Task   159 has        195 integration points.
  Task   160 has        178 integration points.
  Task   161 has        178 integration points.
  Task   162 has        182 integration points.
  Task   163 has        198 integration points.
  Task   164 has        248 integration points.
  Task   165 has        200 integration points.
  Task   166 has        252 integration points.
  Task   167 has        198 integration points.
  Task   168 has        180 integration points.
  Task   169 has        179 integration points.
  Task   170 has        208 integration points.
  Task   171 has        222 integration points.
  Task   172 has        230 integration points.
  Task   173 has        226 integration points.
  Task   174 has        221 integration points.
  Task   175 has        188 integration points.
  Task   176 has        207 integration points.
  Task   177 has        268 integration points.
  Task   178 has        247 integration points.
  Task   179 has        262 integration points.
  Task   180 has        260 integration points.
  Task   181 has        197 integration points.
  Task   182 has        183 integration points.
  Task   183 has        221 integration points.
  Task   184 has        224 integration points.
  Task   185 has        202 integration points.
  Task   186 has        180 integration points.
  Task   187 has        256 integration points.
  Task   188 has        204 integration points.
  Task   189 has        199 integration points.
  Task   190 has        183 integration points.
  Task   191 has        199 integration points.
  Task   192 has        221 integration points.
  Task   193 has        245 integration points.
  Task   194 has        185 integration points.
  Task   195 has        246 integration points.
  Task   196 has        188 integration points.
  Task   197 has        250 integration points.
  Task   198 has        227 integration points.
  Task   199 has        178 integration points.
  Task   200 has        210 integration points.
  Task   201 has        212 integration points.
  Task   202 has        211 integration points.
  Task   203 has        266 integration points.
  Task   204 has        194 integration points.
  Task   205 has        193 integration points.
  Task   206 has        181 integration points.
  Task   207 has        241 integration points.
  Task   208 has        197 integration points.
  Task   209 has        195 integration points.
  Task   210 has        183 integration points.
  Task   211 has        220 integration points.
  Task   212 has        246 integration points.
  Task   213 has        186 integration points.
  Task   214 has        221 integration points.
  Task   215 has        255 integration points.
  Task   216 has        206 integration points.
  Task   217 has        185 integration points.
  Task   218 has        210 integration points.
  Task   219 has        209 integration points.
  Task   220 has        249 integration points.
  Task   221 has        211 integration points.
  Task   222 has        248 integration points.
  Task   223 has        222 integration points.
  Task   224 has        249 integration points.
  Task   225 has        182 integration points.
  Task   226 has        219 integration points.
  Task   227 has        258 integration points.
  Task   228 has        181 integration points.
  Task   229 has        202 integration points.
  Task   230 has        223 integration points.
  Task   231 has        211 integration points.
  Task   232 has        262 integration points.
  Task   233 has        184 integration points.
  Task   234 has        202 integration points.
  Task   235 has        205 integration points.
  Task   236 has        259 integration points.
  Task   237 has        220 integration points.
  Task   238 has        208 integration points.
  Task   239 has        211 integration points.
  Task   240 has        205 integration points.
  Task   241 has        184 integration points.
  Task   242 has        205 integration points.
  Task   243 has        222 integration points.
  Task   244 has        178 integration points.
  Task   245 has        191 integration points.
  Task   246 has        181 integration points.
  Task   247 has        188 integration points.
  Task   248 has        181 integration points.
  Task   249 has        249 integration points.
  Task   250 has        180 integration points.
  Task   251 has        186 integration points.
  Task   252 has        178 integration points.
  Task   253 has        179 integration points.
  Task   254 has        182 integration points.
  Task   255 has        190 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       1463.85 kbyte instead of      1641.67 kbyte of memory.
  | Net number of integration points:    54872
  | of which are non-zero points    :    46560
  | Numerical average free-atom electrostatic potential    :    -16.68800591 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     :      72.0011225461
  | Charge integration error                      :       0.0011225461
  | Normalization factor for density and gradient :       0.9999844093
  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     :      72.0011225461
  | Charge integration error                      :       0.0011225461
  | Normalization factor for density and gradient :       0.9999844093
  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
  | Maximal number of non-zero basis functions:     1463 in task     0
  | Maximal number of non-zero basis functions:     1445 in task     1
  | Maximal number of non-zero basis functions:     1493 in task     2
  | Maximal number of non-zero basis functions:     1505 in task     3
  | Maximal number of non-zero basis functions:     1448 in task     4
  | Maximal number of non-zero basis functions:     1475 in task     5
  | Maximal number of non-zero basis functions:     1461 in task     6
  | Maximal number of non-zero basis functions:     1470 in task     7
  | Maximal number of non-zero basis functions:     1415 in task     8
  | Maximal number of non-zero basis functions:     1477 in task     9
  | Maximal number of non-zero basis functions:     1448 in task    10
  | Maximal number of non-zero basis functions:     1378 in task    11
  | Maximal number of non-zero basis functions:     1477 in task    12
  | Maximal number of non-zero basis functions:     1434 in task    13
  | Maximal number of non-zero basis functions:     1463 in task    14
  | Maximal number of non-zero basis functions:     1467 in task    15
  | Maximal number of non-zero basis functions:     1450 in task    16
  | Maximal number of non-zero basis functions:     1463 in task    17
  | Maximal number of non-zero basis functions:     1479 in task    18
  | Maximal number of non-zero basis functions:     1454 in task    19
  | Maximal number of non-zero basis functions:     1451 in task    20
  | Maximal number of non-zero basis functions:     1443 in task    21
  | Maximal number of non-zero basis functions:     1493 in task    22
  | Maximal number of non-zero basis functions:     1439 in task    23
  | Maximal number of non-zero basis functions:     1463 in task    24
  | Maximal number of non-zero basis functions:     1438 in task    25
  | Maximal number of non-zero basis functions:     1499 in task    26
  | Maximal number of non-zero basis functions:     1437 in task    27
  | Maximal number of non-zero basis functions:     1437 in task    28
  | Maximal number of non-zero basis functions:     1463 in task    29
  | Maximal number of non-zero basis functions:     1451 in task    30
  | Maximal number of non-zero basis functions:     1459 in task    31
  | Maximal number of non-zero basis functions:     1453 in task    32
  | Maximal number of non-zero basis functions:     1463 in task    33
  | Maximal number of non-zero basis functions:     1446 in task    34
  | Maximal number of non-zero basis functions:     1454 in task    35
  | Maximal number of non-zero basis functions:     1453 in task    36
  | Maximal number of non-zero basis functions:     1486 in task    37
  | Maximal number of non-zero basis functions:     1471 in task    38
  | Maximal number of non-zero basis functions:     1477 in task    39
  | Maximal number of non-zero basis functions:     1434 in task    40
  | Maximal number of non-zero basis functions:     1486 in task    41
  | Maximal number of non-zero basis functions:     1401 in task    42
  | Maximal number of non-zero basis functions:     1490 in task    43
  | Maximal number of non-zero basis functions:     1490 in task    44
  | Maximal number of non-zero basis functions:     1461 in task    45
  | Maximal number of non-zero basis functions:     1470 in task    46
  | Maximal number of non-zero basis functions:     1384 in task    47
  | Maximal number of non-zero basis functions:     1416 in task    48
  | Maximal number of non-zero basis functions:     1461 in task    49
  | Maximal number of non-zero basis functions:     1464 in task    50
  | Maximal number of non-zero basis functions:     1463 in task    51
  | Maximal number of non-zero basis functions:     1445 in task    52
  | Maximal number of non-zero basis functions:     1446 in task    53
  | Maximal number of non-zero basis functions:     1473 in task    54
  | Maximal number of non-zero basis functions:     1430 in task    55
  | Maximal number of non-zero basis functions:     1397 in task    56
  | Maximal number of non-zero basis functions:     1414 in task    57
  | Maximal number of non-zero basis functions:     1394 in task    58
  | Maximal number of non-zero basis functions:     1408 in task    59
  | Maximal number of non-zero basis functions:     1438 in task    60
  | Maximal number of non-zero basis functions:     1379 in task    61
  | Maximal number of non-zero basis functions:     1470 in task    62
  | Maximal number of non-zero basis functions:     1421 in task    63
  | Maximal number of non-zero basis functions:     1470 in task    64
  | Maximal number of non-zero basis functions:     1463 in task    65
  | Maximal number of non-zero basis functions:     1453 in task    66
  | Maximal number of non-zero basis functions:     1427 in task    67
  | Maximal number of non-zero basis functions:     1382 in task    68
  | Maximal number of non-zero basis functions:     1491 in task    69
  | Maximal number of non-zero basis functions:     1422 in task    70
  | Maximal number of non-zero basis functions:     1471 in task    71
  | Maximal number of non-zero basis functions:     1450 in task    72
  | Maximal number of non-zero basis functions:     1469 in task    73
  | Maximal number of non-zero basis functions:     1437 in task    74
  | Maximal number of non-zero basis functions:     1417 in task    75
  | Maximal number of non-zero basis functions:     1463 in task    76
  | Maximal number of non-zero basis functions:     1348 in task    77
  | Maximal number of non-zero basis functions:     1391 in task    78
  | Maximal number of non-zero basis functions:     1461 in task    79
  | Maximal number of non-zero basis functions:     1464 in task    80
  | Maximal number of non-zero basis functions:     1490 in task    81
  | Maximal number of non-zero basis functions:     1412 in task    82
  | Maximal number of non-zero basis functions:     1429 in task    83
  | Maximal number of non-zero basis functions:     1398 in task    84
  | Maximal number of non-zero basis functions:     1376 in task    85
  | Maximal number of non-zero basis functions:     1364 in task    86
  | Maximal number of non-zero basis functions:     1386 in task    87
  | Maximal number of non-zero basis functions:     1453 in task    88
  | Maximal number of non-zero basis functions:     1452 in task    89
  | Maximal number of non-zero basis functions:     1415 in task    90
  | Maximal number of non-zero basis functions:     1477 in task    91
  | Maximal number of non-zero basis functions:     1466 in task    92
  | Maximal number of non-zero basis functions:     1463 in task    93
  | Maximal number of non-zero basis functions:     1482 in task    94
  | Maximal number of non-zero basis functions:     1462 in task    95
  | Maximal number of non-zero basis functions:     1450 in task    96
  | Maximal number of non-zero basis functions:     1457 in task    97
  | Maximal number of non-zero basis functions:     1464 in task    98
  | Maximal number of non-zero basis functions:     1443 in task    99
  | Maximal number of non-zero basis functions:     1481 in task   100
  | Maximal number of non-zero basis functions:     1354 in task   101
  | Maximal number of non-zero basis functions:     1399 in task   102
  | Maximal number of non-zero basis functions:     1490 in task   103
  | Maximal number of non-zero basis functions:     1395 in task   104
  | Maximal number of non-zero basis functions:     1274 in task   105
  | Maximal number of non-zero basis functions:     1297 in task   106
  | Maximal number of non-zero basis functions:     1275 in task   107
  | Maximal number of non-zero basis functions:     1369 in task   108
  | Maximal number of non-zero basis functions:     1397 in task   109
  | Maximal number of non-zero basis functions:     1350 in task   110
  | Maximal number of non-zero basis functions:     1295 in task   111
  | Maximal number of non-zero basis functions:     1450 in task   112
  | Maximal number of non-zero basis functions:     1458 in task   113
  | Maximal number of non-zero basis functions:     1466 in task   114
  | Maximal number of non-zero basis functions:     1452 in task   115
  | Maximal number of non-zero basis functions:     1449 in task   116
  | Maximal number of non-zero basis functions:     1466 in task   117
  | Maximal number of non-zero basis functions:     1463 in task   118
  | Maximal number of non-zero basis functions:     1487 in task   119
  | Maximal number of non-zero basis functions:     1343 in task   120
  | Maximal number of non-zero basis functions:     1360 in task   121
  | Maximal number of non-zero basis functions:     1303 in task   122
  | Maximal number of non-zero basis functions:     1435 in task   123
  | Maximal number of non-zero basis functions:     1501 in task   124
  | Maximal number of non-zero basis functions:     1463 in task   125
  | Maximal number of non-zero basis functions:     1374 in task   126
  | Maximal number of non-zero basis functions:     1408 in task   127
  | Maximal number of non-zero basis functions:     1367 in task   128
  | Maximal number of non-zero basis functions:     1381 in task   129
  | Maximal number of non-zero basis functions:     1444 in task   130
  | Maximal number of non-zero basis functions:     1357 in task   131
  | Maximal number of non-zero basis functions:     1317 in task   132
  | Maximal number of non-zero basis functions:     1326 in task   133
  | Maximal number of non-zero basis functions:     1385 in task   134
  | Maximal number of non-zero basis functions:     1245 in task   135
  | Maximal number of non-zero basis functions:     1307 in task   136
  | Maximal number of non-zero basis functions:     1293 in task   137
  | Maximal number of non-zero basis functions:     1379 in task   138
  | Maximal number of non-zero basis functions:     1427 in task   139
  | Maximal number of non-zero basis functions:     1428 in task   140
  | Maximal number of non-zero basis functions:     1338 in task   141
  | Maximal number of non-zero basis functions:     1412 in task   142
  | Maximal number of non-zero basis functions:     1374 in task   143
  | Maximal number of non-zero basis functions:     1390 in task   144
  | Maximal number of non-zero basis functions:     1381 in task   145
  | Maximal number of non-zero basis functions:     1382 in task   146
  | Maximal number of non-zero basis functions:     1485 in task   147
  | Maximal number of non-zero basis functions:     1463 in task   148
  | Maximal number of non-zero basis functions:     1464 in task   149
  | Maximal number of non-zero basis functions:     1407 in task   150
  | Maximal number of non-zero basis functions:     1452 in task   151
  | Maximal number of non-zero basis functions:     1371 in task   152
  | Maximal number of non-zero basis functions:     1376 in task   153
  | Maximal number of non-zero basis functions:     1466 in task   154
  | Maximal number of non-zero basis functions:     1457 in task   155
  | Maximal number of non-zero basis functions:     1443 in task   156
  | Maximal number of non-zero basis functions:     1454 in task   157
  | Maximal number of non-zero basis functions:     1457 in task   158
  | Maximal number of non-zero basis functions:     1380 in task   159
  | Maximal number of non-zero basis functions:     1397 in task   160
  | Maximal number of non-zero basis functions:     1388 in task   161
  | Maximal number of non-zero basis functions:     1455 in task   162
  | Maximal number of non-zero basis functions:     1483 in task   163
  | Maximal number of non-zero basis functions:     1471 in task   164
  | Maximal number of non-zero basis functions:     1452 in task   165
  | Maximal number of non-zero basis functions:     1490 in task   166
  | Maximal number of non-zero basis functions:     1451 in task   167
  | Maximal number of non-zero basis functions:     1488 in task   168
  | Maximal number of non-zero basis functions:     1463 in task   169
  | Maximal number of non-zero basis functions:     1463 in task   170
  | Maximal number of non-zero basis functions:     1482 in task   171
  | Maximal number of non-zero basis functions:     1482 in task   172
  | Maximal number of non-zero basis functions:     1445 in task   173
  | Maximal number of non-zero basis functions:     1453 in task   174
  | Maximal number of non-zero basis functions:     1452 in task   175
  | Maximal number of non-zero basis functions:     1443 in task   176
  | Maximal number of non-zero basis functions:     1495 in task   177
  | Maximal number of non-zero basis functions:     1490 in task   178
  | Maximal number of non-zero basis functions:     1463 in task   179
  | Maximal number of non-zero basis functions:     1493 in task   180
  | Maximal number of non-zero basis functions:     1463 in task   181
  | Maximal number of non-zero basis functions:     1447 in task   182
  | Maximal number of non-zero basis functions:     1466 in task   183
  | Maximal number of non-zero basis functions:     1442 in task   184
  | Maximal number of non-zero basis functions:     1450 in task   185
  | Maximal number of non-zero basis functions:     1437 in task   186
  | Maximal number of non-zero basis functions:     1490 in task   187
  | Maximal number of non-zero basis functions:     1443 in task   188
  | Maximal number of non-zero basis functions:     1487 in task   189
  | Maximal number of non-zero basis functions:     1445 in task   190
  | Maximal number of non-zero basis functions:     1501 in task   191
  | Maximal number of non-zero basis functions:     1463 in task   192
  | Maximal number of non-zero basis functions:     1464 in task   193
  | Maximal number of non-zero basis functions:     1463 in task   194
  | Maximal number of non-zero basis functions:     1426 in task   195
  | Maximal number of non-zero basis functions:     1366 in task   196
  | Maximal number of non-zero basis functions:     1485 in task   197
  | Maximal number of non-zero basis functions:     1445 in task   198
  | Maximal number of non-zero basis functions:     1415 in task   199
  | Maximal number of non-zero basis functions:     1398 in task   200
  | Maximal number of non-zero basis functions:     1430 in task   201
  | Maximal number of non-zero basis functions:     1430 in task   202
  | Maximal number of non-zero basis functions:     1452 in task   203
  | Maximal number of non-zero basis functions:     1341 in task   204
  | Maximal number of non-zero basis functions:     1369 in task   205
  | Maximal number of non-zero basis functions:     1397 in task   206
  | Maximal number of non-zero basis functions:     1407 in task   207
  | Maximal number of non-zero basis functions:     1317 in task   208
  | Maximal number of non-zero basis functions:     1330 in task   209
  | Maximal number of non-zero basis functions:     1274 in task   210
  | Maximal number of non-zero basis functions:     1443 in task   211
  | Maximal number of non-zero basis functions:     1409 in task   212
  | Maximal number of non-zero basis functions:     1328 in task   213
  | Maximal number of non-zero basis functions:     1453 in task   214
  | Maximal number of non-zero basis functions:     1466 in task   215
  | Maximal number of non-zero basis functions:     1441 in task   216
  | Maximal number of non-zero basis functions:     1463 in task   217
  | Maximal number of non-zero basis functions:     1269 in task   218
  | Maximal number of non-zero basis functions:     1486 in task   219
  | Maximal number of non-zero basis functions:     1508 in task   220
  | Maximal number of non-zero basis functions:     1463 in task   221
  | Maximal number of non-zero basis functions:     1421 in task   222
  | Maximal number of non-zero basis functions:     1491 in task   223
  | Maximal number of non-zero basis functions:     1470 in task   224
  | Maximal number of non-zero basis functions:     1468 in task   225
  | Maximal number of non-zero basis functions:     1259 in task   226
  | Maximal number of non-zero basis functions:     1463 in task   227
  | Maximal number of non-zero basis functions:     1483 in task   228
  | Maximal number of non-zero basis functions:     1444 in task   229
  | Maximal number of non-zero basis functions:     1407 in task   230
  | Maximal number of non-zero basis functions:     1457 in task   231
  | Maximal number of non-zero basis functions:     1463 in task   232
  | Maximal number of non-zero basis functions:     1427 in task   233
  | Maximal number of non-zero basis functions:     1399 in task   234
  | Maximal number of non-zero basis functions:     1445 in task   235
  | Maximal number of non-zero basis functions:     1461 in task   236
  | Maximal number of non-zero basis functions:     1410 in task   237
  | Maximal number of non-zero basis functions:     1350 in task   238
  | Maximal number of non-zero basis functions:     1445 in task   239
  | Maximal number of non-zero basis functions:     1381 in task   240
  | Maximal number of non-zero basis functions:     1300 in task   241
  | Maximal number of non-zero basis functions:     1378 in task   242
  | Maximal number of non-zero basis functions:     1300 in task   243
  | Maximal number of non-zero basis functions:     1486 in task   244
  | Maximal number of non-zero basis functions:     1469 in task   245
  | Maximal number of non-zero basis functions:     1475 in task   246
  | Maximal number of non-zero basis functions:     1414 in task   247
  | Maximal number of non-zero basis functions:     1446 in task   248
  | Maximal number of non-zero basis functions:     1465 in task   249
  | Maximal number of non-zero basis functions:     1364 in task   250
  | Maximal number of non-zero basis functions:     1463 in task   251
  | Maximal number of non-zero basis functions:     1441 in task   252
  | Maximal number of non-zero basis functions:     1463 in task   253
  | Maximal number of non-zero basis functions:     1392 in task   254
  | Maximal number of non-zero basis functions:     1453 in task   255
  Allocating        0.544 MB for KS_eigenvector_complex
  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.784 s, elapsed       26.478 s => Consider using load balancing!
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work       13.991 s, elapsed       20.351 s
  Decreasing sparse matrix size:
  | Tolerance:  0.1000E-12
  Hamiltonian matrix
  | Array has   252501 nonzero elements out of   390937 elements
  | Sparsity factor is 0.354
  Overlap matrix
  | Array has   242705 nonzero elements out of   390937 elements
  | Sparsity factor is 0.379
  New size of hamiltonian matrix:      254775

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Singularity check in k-point 256, task 0 (analysis for other k-points/tasks may follow below):
  Overlap matrix is not singular
  | Lowest and highest eigenvalues :  0.1433E-03,  0.4255E+01
  Finished singularity check of overlap matrix
  | Time :     0.069 s
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.052 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):    -7.80059084 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       -1428.050553       -38859.23269
      2       2.00000        -218.059645        -5933.70484
      3       2.00000        -195.446099        -5318.35896
      4       2.00000        -195.446099        -5318.35896
      5       2.00000        -195.446099        -5318.35896
      6       2.00000         -88.567116        -2410.03385
      7       2.00000         -45.734863        -1244.50895
      8       2.00000         -38.554989        -1049.13464
      9       2.00000         -38.554989        -1049.13464
     10       2.00000         -38.554989        -1049.13464
     11       2.00000         -28.145654         -765.88221
     12       2.00000         -28.145654         -765.88221
     13       2.00000         -28.145653         -765.88220
     14       2.00000         -28.145653         -765.88220
     15       2.00000         -28.145653         -765.88220
     16       2.00000          -8.957445         -243.74449
     17       2.00000          -7.825114         -212.93217
     18       2.00000          -6.647940         -180.89965
     19       2.00000          -6.647940         -180.89965
     20       2.00000          -6.647940         -180.89965
     21       2.00000          -5.804591         -157.95096
     22       2.00000          -5.804591         -157.95096
     23       2.00000          -5.804591         -157.95096
     24       2.00000          -3.300581          -89.81338
     25       2.00000          -3.300581          -89.81338
     26       2.00000          -3.300539          -89.81224
     27       2.00000          -3.300539          -89.81224
     28       2.00000          -3.300539          -89.81224
     29       2.00000          -1.258299          -34.24006
     30       2.00000          -0.740463          -20.14903
     31       2.00000          -0.709546          -19.30772
     32       2.00000          -0.709546          -19.30772
     33       2.00000          -0.709546          -19.30772
     34       2.00000          -0.354467           -9.64553
     35       2.00000          -0.354467           -9.64553
     36       2.00000          -0.354467           -9.64553
     37       0.00000          -0.195536           -5.32079
     38       0.00000          -0.177243           -4.82304
     39       0.00000          -0.177243           -4.82304
     40       0.00000          -0.177243           -4.82304
     41       0.00000          -0.144259           -3.92550
     42       0.00000          -0.144259           -3.92550
     43       0.00000          -0.027647           -0.75232
     44       0.00000           0.061994            1.68694
     45       0.00000           0.061994            1.68694

  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     -9.64553151 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.70941993 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     100 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.93611159 eV between HOMO at k-point 1 and LUMO at k-point 100
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.96969897 eV for k_point 100 at    0.000000    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            :       -5398.12700929 Ha     -146890.50962956 eV
  | XC energy correction          :        -220.95303504 Ha       -6012.43799281 eV
  | XC potential correction       :         290.34049668 Ha        7900.56689102 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.00000000 Ha          -0.00000000 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.15661578 Ha     -235926.96534714 eV
  | Total energy, T -> 0          :       -8670.15661578 Ha     -235926.96534714 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.15661578 Ha     -235926.96534714 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.18923751 Ha      248744.41512925 eV
  | Electrostatic energy          :      -17590.39281826 Ha     -478658.94248358 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
  | Sum of eigenvalues per atom                           :      -73445.25481478 eV
  | Total energy (T->0) per atom                          :     -117963.48267357 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.48267357 eV
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:            2

  End scf initialization - timings             :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. initialization                :        0.460 s           0.518 s
  | Boundary condition initialization           :        0.132 s           0.132 s
  | Integration                                 :        0.251 s           0.250 s
  | Solution of K.-S. eqns.                     :        0.132 s           0.189 s
  | Grid partitioning                           :        0.033 s           0.033 s
  | Preloading free-atom quantities on grid     :        0.028 s           0.028 s
  | Free-atom superposition energy              :        0.002 s           0.003 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.405 MB (on task   0)
  |   Maximum:        5.473 MB (on task   1)
  |   Average:        5.406 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       23.475 MB (on task 135 after allocating wave)
  |   Maximum:       29.770 MB (on task 220 after allocating wave)
  |   Average:       27.825 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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       36.968 s, elapsed       50.554 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Time for density update prior                :  max(cpu_time)    wall_clock(cpu1)
  | self-consistency iterative process          :        0.213 s           0.214 s

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

  Date     :  20220721, Time     :  101134.986
------------------------------------------------------------
  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     :      71.9997006487
  | Charge integration error                      :      -0.0002993513
  | Normalization factor for density and gradient :       1.0000041577

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.986831E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.173562E-07
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.988983E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.672 s, elapsed        6.113 s
  | RMS charge density error from multipole expansion :   0.387642E-03
  | Average real-space part of the electrostatic potential :      0.03111337 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.233 s, elapsed       25.714 s => Consider using load balancing!

  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):    -7.82257966 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       -1428.051082       -38859.24707
      2       2.00000        -218.060452        -5933.72681
      3       2.00000        -195.446879        -5318.38016
      4       2.00000        -195.446879        -5318.38016
      5       2.00000        -195.446879        -5318.38016
      6       2.00000         -88.559032        -2409.81387
      7       2.00000         -45.735849        -1244.53577
      8       2.00000         -38.555972        -1049.16137
      9       2.00000         -38.555972        -1049.16137
     10       2.00000         -38.555972        -1049.16137
     11       2.00000         -28.146630         -765.90878
     12       2.00000         -28.146630         -765.90878
     13       2.00000         -28.146630         -765.90878
     14       2.00000         -28.146626         -765.90868
     15       2.00000         -28.146626         -765.90868
     16       2.00000          -8.958448         -243.77178
     17       2.00000          -7.818591         -212.75468
     18       2.00000          -6.648933         -180.92668
     19       2.00000          -6.648933         -180.92668
     20       2.00000          -6.648933         -180.92668
     21       2.00000          -5.797931         -157.76972
     22       2.00000          -5.797931         -157.76972
     23       2.00000          -5.797931         -157.76972
     24       2.00000          -3.301540          -89.83949
     25       2.00000          -3.301540          -89.83949
     26       2.00000          -3.301516          -89.83883
     27       2.00000          -3.301516          -89.83883
     28       2.00000          -3.301516          -89.83883
     29       2.00000          -1.259019          -34.25964
     30       2.00000          -0.737050          -20.05615
     31       2.00000          -0.710168          -19.32466
     32       2.00000          -0.710168          -19.32466
     33       2.00000          -0.710168          -19.32466
     34       2.00000          -0.351582           -9.56703
     35       2.00000          -0.351582           -9.56703
     36       2.00000          -0.351582           -9.56703
     37       0.00000          -0.195011           -5.30652
     38       0.00000          -0.177227           -4.82260
     39       0.00000          -0.177227           -4.82260
     40       0.00000          -0.177227           -4.82260
     41       0.00000          -0.143944           -3.91693
     42       0.00000          -0.143944           -3.91693
     43       0.00000          -0.028196           -0.76725
     44       0.00000           0.061186            1.66495
     45       0.00000           0.061186            1.66495

  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     -9.56702505 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.70992623 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     100 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.85709882 eV between HOMO at k-point 1 and LUMO at k-point 100
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.89512819 eV for k_point 100 at    0.000000    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            :       -5398.08374991 Ha     -146889.33248199 eV
  | XC energy correction          :        -220.95948954 Ha       -6012.61362887 eV
  | XC potential correction       :         290.34889394 Ha        7900.79539219 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.04293956 Ha          -1.16844478 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.15435320 Ha     -235926.90377924 eV
  | Total energy, T -> 0          :       -8670.15435320 Ha     -235926.90377924 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.15435320 Ha     -235926.90377924 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.26491788 Ha      248746.47449669 eV
  | Electrostatic energy          :      -17590.45978153 Ha     -478660.76464706 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00009138 Ha           0.00248662 eV
  | Sum of eigenvalues per atom                           :      -73444.66624099 eV
  | Total energy (T->0) per atom                          :     -117963.45188962 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.45188962 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       36.880 s, elapsed       50.269 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1030E+00
  | Change of unmixed KS density  :  0.2584E+03
  | Change of sum of eigenvalues  :  0.1177E+01 eV
  | Change of total energy        :  0.6157E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     1       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.421 s           0.421 s
  | Charge density update                       :        0.209 s           0.209 s
  | Density mixing & preconditioning            :        0.010 s           0.010 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        0.028 s           0.028 s
  | Integration                                 :        0.116 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.052 s
  | Total energy evaluation                     :        0.003 s           0.003 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.405 MB (on task   0)
  |   Maximum:        5.473 MB (on task   1)
  |   Average:        5.406 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.468 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.521 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.353 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101135.425
------------------------------------------------------------
  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     :      71.9968428680
  | Charge integration error                      :      -0.0031571320
  | Normalization factor for density and gradient :       1.0000438510

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.260490E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.149945E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.256554E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.489 s, elapsed        7.228 s
  | RMS charge density error from multipole expansion :   0.432381E-02
  | Average real-space part of the electrostatic potential :      0.34332697 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.234 s, elapsed       25.632 s => Consider using load balancing!

  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):    -8.03516135 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     -8.80070058 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.69709753 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.10360305 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.18656582 eV for k_point 1568 at    0.500000    0.500000    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.

  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            :       -5397.65738422 Ha     -146877.73048129 eV
  | XC energy correction          :        -221.02536079 Ha       -6014.40607659 eV
  | XC potential correction       :         290.43430658 Ha        7903.11958840 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.47711173 Ha         -12.98287065 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14261828 Ha     -235926.58445592 eV
  | Total energy, T -> 0          :       -8670.14261828 Ha     -235926.58445592 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14261828 Ha     -235926.58445592 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.98986969 Ha      248766.20143914 eV
  | Electrostatic energy          :      -17591.10712718 Ha     -478678.37981847 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00098295 Ha           0.02674743 eV
  | Sum of eigenvalues per atom                           :      -73438.86524065 eV
  | Total energy (T->0) per atom                          :     -117963.29222796 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29222796 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       36.931 s, elapsed       50.623 s
  Integration grid: deviation in total charge (<rho> - N_e) =   2.842171E-14

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.9507E-01
  | Change of unmixed KS density  :  0.5528E-02
  | Change of sum of eigenvalues  :  0.1160E+02 eV
  | Change of total energy        :  0.3193E+00 eV


------------------------------------------------------------
  End self-consistency iteration #     2       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.441 s           0.426 s
  | Charge density update                       :        0.211 s           0.211 s
  | Density mixing & preconditioning            :        0.026 s           0.011 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.031 s           0.032 s
  | Integration                                 :        0.115 s           0.115 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.052 s
  | Total energy evaluation                     :        0.002 s           0.003 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.406 MB (on task   0)
  |   Maximum:        5.474 MB (on task   1)
  |   Average:        5.407 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.469 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.522 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.354 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101135.865
------------------------------------------------------------
  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     :      71.9971499784
  | Charge integration error                      :      -0.0028500216
  | Normalization factor for density and gradient :       1.0000395852

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.207359E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.220726E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.210803E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.564 s, elapsed        7.252 s
  | RMS charge density error from multipole expansion :   0.568309E-02
  | Average real-space part of the electrostatic potential :      0.39239135 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.242 s, elapsed       25.687 s => Consider using load balancing!

  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 :     0.001 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):    -7.90087532 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     -8.88880586 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.64793388 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.24087198 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.31408140 eV for k_point 1481 at    0.500000    0.000000    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            :       -5397.56873399 Ha     -146875.31818573 eV
  | XC energy correction          :        -221.01394531 Ha       -6014.09544561 eV
  | XC potential correction       :         290.41925665 Ha        7902.71005902 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.56297930 Ha         -15.31944621 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14347007 Ha     -235926.60763431 eV
  | Total energy, T -> 0          :       -8670.14347007 Ha     -235926.60763431 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14347007 Ha     -235926.60763431 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.71502957 Ha      248758.72265899 eV
  | Electrostatic energy          :      -17590.84455433 Ha     -478671.23484769 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00130391 Ha           0.03548118 eV
  | Sum of eigenvalues per atom                           :      -73437.65909286 eV
  | Total energy (T->0) per atom                          :     -117963.30381716 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.30381716 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       36.987 s, elapsed       50.624 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.4010E-01
  | Change of unmixed KS density  :  0.5564E-01
  | Change of sum of eigenvalues  :  0.2412E+01 eV
  | Change of total energy        : -0.2318E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     3       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.441 s           0.430 s
  | Charge density update                       :        0.211 s           0.211 s
  | Density mixing & preconditioning            :        0.026 s           0.014 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.031 s           0.032 s
  | Integration                                 :        0.116 s           0.115 s
  | Solution of K.-S. eqns.                     :        0.053 s           0.053 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.406 MB (on task   0)
  |   Maximum:        5.474 MB (on task   1)
  |   Average:        5.407 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.470 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.523 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.354 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101136.310
------------------------------------------------------------
  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     :      71.9978480458
  | Charge integration error                      :      -0.0021519542
  | Normalization factor for density and gradient :       1.0000298891

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.484575E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.284967E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.548530E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.644 s, elapsed        7.402 s
  | RMS charge density error from multipole expansion :   0.729902E-02
  | Average real-space part of the electrostatic potential :      0.49656116 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.256 s, elapsed       25.650 s => Consider using load balancing!

  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):    -7.91665367 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     -8.71386422 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60539170 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.10847252 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.19015234 eV for k_point 1481 at    0.500000    0.000000    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            :       -5397.46913668 Ha     -146872.60800503 eV
  | XC energy correction          :        -221.02740235 Ha       -6014.46163033 eV
  | XC potential correction       :         290.43630543 Ha        7903.17397981 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.66551948 Ha         -18.10970647 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14282121 Ha     -235926.58997781 eV
  | Total energy, T -> 0          :       -8670.14282121 Ha     -235926.58997781 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14282121 Ha     -235926.58997781 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.71353913 Ha      248758.68210220 eV
  | Electrostatic energy          :      -17590.82895799 Ha     -478670.81044968 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00166747 Ha           0.04537428 eV
  | Sum of eigenvalues per atom                           :      -73436.30400252 eV
  | Total energy (T->0) per atom                          :     -117963.29498891 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29498891 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       37.020 s, elapsed       51.000 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.421085E-14

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3093E-01
  | Change of unmixed KS density  :  0.1206E-01
  | Change of sum of eigenvalues  :  0.2710E+01 eV
  | Change of total energy        :  0.1766E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     4       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.443 s           0.430 s
  | Charge density update                       :        0.212 s           0.212 s
  | Density mixing & preconditioning            :        0.026 s           0.013 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.115 s           0.115 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.052 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.406 MB (on task   0)
  |   Maximum:        5.474 MB (on task   1)
  |   Average:        5.407 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.470 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.523 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.354 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101136.756
------------------------------------------------------------
  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     :      71.9974516853
  | Charge integration error                      :      -0.0025483147
  | Normalization factor for density and gradient :       1.0000353945

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.150538E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.332165E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.151522E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.681 s, elapsed        7.456 s
  | RMS charge density error from multipole expansion :   0.838430E-02
  | Average real-space part of the electrostatic potential :      0.56636033 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.233 s, elapsed       25.695 s => Consider using load balancing!

  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 :     0.001 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):    -8.01656423 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     -8.56382017 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.57978721 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      1.98403296 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.07526208 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.77195661 Ha     -146880.84815470 eV
  | XC energy correction          :        -221.02554925 Ha       -6014.41120509 eV
  | XC potential correction       :         290.43323869 Ha        7903.09052970 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36137858 Ha          -9.83361157 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14271389 Ha     -235926.58705745 eV
  | Total energy, T -> 0          :       -8670.14271389 Ha     -235926.58705745 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14271389 Ha     -235926.58705745 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.06037775 Ha      248740.90867660 eV
  | Electrostatic energy          :      -17590.17754238 Ha     -478653.08452896 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00196220 Ha           0.05339414 eV
  | Sum of eigenvalues per atom                           :      -73440.42407735 eV
  | Total energy (T->0) per atom                          :     -117963.29352873 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29352873 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       36.950 s, elapsed       50.647 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1745E-01
  | Change of unmixed KS density  :  0.1044E-01
  | Change of sum of eigenvalues  : -0.8240E+01 eV
  | Change of total energy        :  0.2920E-02 eV


------------------------------------------------------------
  End self-consistency iteration #     5       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.443 s           0.429 s
  | Charge density update                       :        0.211 s           0.211 s
  | Density mixing & preconditioning            :        0.028 s           0.013 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.115 s           0.115 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.052 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.407 MB (on task   0)
  |   Maximum:        5.475 MB (on task   1)
  |   Average:        5.408 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.470 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.523 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.355 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101137.201
------------------------------------------------------------
  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     :      72.0005777163
  | Charge integration error                      :       0.0005777163
  | Normalization factor for density and gradient :       0.9999919762

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.202439E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.316484E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.205145E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.665 s, elapsed        7.490 s
  | RMS charge density error from multipole expansion :   0.796266E-02
  | Average real-space part of the electrostatic potential :      0.53582002 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.231 s, elapsed       25.679 s => Consider using load balancing!

  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):    -8.00183726 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     -8.62857821 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59319918 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.03537903 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.12315908 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.81235631 Ha     -146881.94748647 eV
  | XC energy correction          :        -221.01909678 Ha       -6014.23562437 eV
  | XC potential correction       :         290.42496288 Ha        7902.86533321 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.31911994 Ha          -8.68369532 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267829 Ha     -235926.58608874 eV
  | Total energy, T -> 0          :       -8670.14267829 Ha     -235926.58608874 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267829 Ha     -235926.58608874 eV

  Derived energy quantities:
  | Kinetic energy                :        9140.98361106 Ha      248738.81974888 eV
  | Electrostatic energy          :      -17590.10719257 Ha     -478651.17021326 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186877 Ha           0.05085193 eV
  | Sum of eigenvalues per atom                           :      -73440.97374324 eV
  | Total energy (T->0) per atom                          :     -117963.29304437 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29304437 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       36.912 s, elapsed       50.628 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.5440E-02
  | Change of unmixed KS density  :  0.9818E-02
  | Change of sum of eigenvalues  : -0.1099E+01 eV
  | Change of total energy        :  0.9687E-03 eV


------------------------------------------------------------
  End self-consistency iteration #     6       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.442 s           0.428 s
  | Charge density update                       :        0.211 s           0.211 s
  | Density mixing & preconditioning            :        0.026 s           0.012 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.033 s
  | Integration                                 :        0.115 s           0.115 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.052 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.407 MB (on task   0)
  |   Maximum:        5.475 MB (on task   1)
  |   Average:        5.408 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.523 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.355 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101137.644
------------------------------------------------------------
  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     :      72.0003264400
  | Charge integration error                      :       0.0003264400
  | Normalization factor for density and gradient :       0.9999954661

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.287056E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.315430E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.290253E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.662 s, elapsed        7.433 s
  | RMS charge density error from multipole expansion :   0.796317E-02
  | Average real-space part of the electrostatic potential :      0.53733468 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.239 s, elapsed       25.713 s => Consider using load balancing!

  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 :     0.001 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):    -7.99843549 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     -8.62308151 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59218703 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1481 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.03089448 eV between HOMO at k-point 1 and LUMO at k-point 1481
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11893375 eV for k_point 1481 at    0.500000    0.000000    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            :       -5397.78236280 Ha     -146881.13132136 eV
  | XC energy correction          :        -221.02048216 Ha       -6014.27332249 eV
  | XC potential correction       :         290.42674652 Ha        7902.91386851 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.34951366 Ha          -9.51075058 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268023 Ha     -235926.58614171 eV
  | Total energy, T -> 0          :       -8670.14268023 Ha     -235926.58614171 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268023 Ha     -235926.58614171 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.01526091 Ha      248739.68098487 eV
  | Electrostatic energy          :      -17590.13745898 Ha     -478651.99380409 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00185945 Ha           0.05059831 eV
  | Sum of eigenvalues per atom                           :      -73440.56566068 eV
  | Total energy (T->0) per atom                          :     -117963.29307085 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307085 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       36.998 s, elapsed       50.933 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.421085E-14

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1903E-02
  | Change of unmixed KS density  :  0.4423E-02
  | Change of sum of eigenvalues  :  0.8162E+00 eV
  | Change of total energy        : -0.5297E-04 eV


------------------------------------------------------------
  End self-consistency iteration #     7       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.442 s           0.429 s
  | Charge density update                       :        0.212 s           0.212 s
  | Density mixing & preconditioning            :        0.026 s           0.013 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.116 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.051 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.407 MB (on task   0)
  |   Maximum:        5.475 MB (on task   1)
  |   Average:        5.408 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.355 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101138.090
------------------------------------------------------------
  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     :      72.0000489867
  | Charge integration error                      :       0.0000489867
  | Normalization factor for density and gradient :       0.9999993196

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.207851E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.314116E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.214738E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.672 s, elapsed        7.406 s
  | RMS charge density error from multipole expansion :   0.803933E-02
  | Average real-space part of the electrostatic potential :      0.54244229 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.264 s, elapsed       25.656 s => Consider using load balancing!

  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):    -8.00115933 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     -8.61180185 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.58997894 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02182291 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11050286 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.77428542 Ha     -146880.91152469 eV
  | XC energy correction          :        -221.02169944 Ha       -6014.30644638 eV
  | XC potential correction       :         290.42829277 Ha        7902.95594425 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.35792061 Ha          -9.73951547 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268084 Ha     -235926.58615808 eV
  | Total energy, T -> 0          :       -8670.14268084 Ha     -235926.58615808 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268084 Ha     -235926.58615808 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03043269 Ha      248740.09383012 eV
  | Electrostatic energy          :      -17590.15141408 Ha     -478652.37354182 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187560 Ha           0.05103766 eV
  | Sum of eigenvalues per atom                           :      -73440.45576235 eV
  | Total energy (T->0) per atom                          :     -117963.29307904 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307904 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       37.001 s, elapsed       51.026 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1054E-02
  | Change of unmixed KS density  :  0.4620E-03
  | Change of sum of eigenvalues  :  0.2198E+00 eV
  | Change of total energy        : -0.1638E-04 eV


------------------------------------------------------------
  End self-consistency iteration #     8       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.442 s           0.428 s
  | Charge density update                       :        0.212 s           0.212 s
  | Density mixing & preconditioning            :        0.025 s           0.011 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.116 s           0.115 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.052 s
  | Total energy evaluation                     :        0.002 s           0.003 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.407 MB (on task   0)
  |   Maximum:        5.475 MB (on task   1)
  |   Average:        5.408 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.355 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101138.532
------------------------------------------------------------
  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     :      72.0000445853
  | Charge integration error                      :       0.0000445853
  | Normalization factor for density and gradient :       0.9999993808

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.229251E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.313500E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.228021E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.675 s, elapsed        7.426 s
  | RMS charge density error from multipole expansion :   0.802598E-02
  | Average real-space part of the electrostatic potential :      0.54160651 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.258 s, elapsed       25.715 s => Consider using load balancing!

  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):    -8.00068720 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     -8.61312390 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59041909 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02270481 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11132328 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.77253111 Ha     -146880.86378754 eV
  | XC energy correction          :        -221.02170145 Ha       -6014.30650094 eV
  | XC potential correction       :         290.42829911 Ha        7902.95611684 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.35967899 Ha          -9.78736323 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268056 Ha     -235926.58615066 eV
  | Total energy, T -> 0          :       -8670.14268056 Ha     -235926.58615066 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268056 Ha     -235926.58615066 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03537671 Ha      248740.22836365 eV
  | Electrostatic energy          :      -17590.15635582 Ha     -478652.50801337 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187222 Ha           0.05094564 eV
  | Sum of eigenvalues per atom                           :      -73440.43189377 eV
  | Total energy (T->0) per atom                          :     -117963.29307533 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307533 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       36.950 s, elapsed       50.897 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.421085E-14

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2595E-03
  | Change of unmixed KS density  :  0.7429E-03
  | Change of sum of eigenvalues  :  0.4774E-01 eV
  | Change of total energy        :  0.7427E-05 eV


------------------------------------------------------------
  End self-consistency iteration #     9       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.442 s           0.430 s
  | Charge density update                       :        0.212 s           0.212 s
  | Density mixing & preconditioning            :        0.026 s           0.014 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.116 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.051 s           0.051 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101138.977
------------------------------------------------------------
  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     :      72.0000360727
  | Charge integration error                      :       0.0000360727
  | Normalization factor for density and gradient :       0.9999994990

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.161361E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.313443E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.160869E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.673 s, elapsed        7.402 s
  | RMS charge density error from multipole expansion :   0.801758E-02
  | Average real-space part of the electrostatic potential :      0.54109789 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.247 s, elapsed       25.705 s => Consider using load balancing!

  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 :     0.001 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):    -8.00045970 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     -8.61388202 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59069406 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02318796 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11177362 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.77182310 Ha     -146880.84452175 eV
  | XC energy correction          :        -221.02168607 Ha       -6014.30608256 eV
  | XC potential correction       :         290.42828076 Ha        7902.95561739 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36038389 Ha          -9.80654448 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268044 Ha     -235926.58614720 eV
  | Total energy, T -> 0          :       -8670.14268044 Ha     -235926.58614720 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268044 Ha     -235926.58614720 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03711367 Ha      248740.27562883 eV
  | Electrostatic energy          :      -17590.15810803 Ha     -478652.55569347 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187008 Ha           0.05088756 eV
  | Sum of eigenvalues per atom                           :      -73440.42226088 eV
  | Total energy (T->0) per atom                          :     -117963.29307360 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307360 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       36.999 s, elapsed       50.799 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.421085E-14

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2529E-03
  | Change of unmixed KS density  :  0.3076E-03
  | Change of sum of eigenvalues  :  0.1927E-01 eV
  | Change of total energy        :  0.3455E-05 eV


------------------------------------------------------------
  End self-consistency iteration #    10       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.442 s           0.428 s
  | Charge density update                       :        0.211 s           0.211 s
  | Density mixing & preconditioning            :        0.026 s           0.012 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.116 s           0.115 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.052 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101139.420
------------------------------------------------------------
  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     :      71.9999966646
  | Charge integration error                      :      -0.0000033354
  | Normalization factor for density and gradient :       1.0000000463

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.271559E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.318245E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.271067E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.669 s, elapsed        7.408 s
  | RMS charge density error from multipole expansion :   0.801148E-02
  | Average real-space part of the electrostatic potential :      0.54095824 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.256 s, elapsed       25.660 s => Consider using load balancing!

  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 :     0.001 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):    -8.00035110 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     -8.61404370 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59076510 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1481 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02327860 eV between HOMO at k-point 1 and LUMO at k-point 1481
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11185800 eV for k_point 1481 at    0.500000    0.000000    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            :       -5397.77151739 Ha     -146880.83620294 eV
  | XC energy correction          :        -221.02167856 Ha       -6014.30587816 eV
  | XC potential correction       :         290.42827218 Ha        7902.95538384 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36068856 Ha          -9.81483514 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268047 Ha     -235926.58614819 eV
  | Total energy, T -> 0          :       -8670.14268047 Ha     -235926.58614819 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268047 Ha     -235926.58614819 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03713440 Ha      248740.27619280 eV
  | Electrostatic energy          :      -17590.15813631 Ha     -478652.55646283 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186909 Ha           0.05086041 eV
  | Sum of eigenvalues per atom                           :      -73440.41810147 eV
  | Total energy (T->0) per atom                          :     -117963.29307410 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307410 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       37.008 s, elapsed       50.771 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.421085E-14

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2903E-04
  | Change of unmixed KS density  :  0.2318E-03
  | Change of sum of eigenvalues  :  0.8319E-02 eV
  | Change of total energy        : -0.9881E-06 eV


------------------------------------------------------------
  End self-consistency iteration #    11       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.441 s           0.428 s
  | Charge density update                       :        0.211 s           0.211 s
  | Density mixing & preconditioning            :        0.026 s           0.013 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.115 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.051 s           0.052 s
  | Total energy evaluation                     :        0.002 s           0.003 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101139.865
------------------------------------------------------------
  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     :      71.9999991528
  | Charge integration error                      :      -0.0000008472
  | Normalization factor for density and gradient :       1.0000000118

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.145127E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.318321E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.140453E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.668 s, elapsed        7.422 s
  | RMS charge density error from multipole expansion :   0.801133E-02
  | Average real-space part of the electrostatic potential :      0.54094665 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.253 s, elapsed       25.765 s => Consider using load balancing!

  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 :     0.001 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):    -8.00037203 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     -8.61406113 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59077285 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1481 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02328827 eV between HOMO at k-point 1 and LUMO at k-point 1481
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11186744 eV for k_point 1481 at    0.500000    0.000000    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            :       -5397.77161882 Ha     -146880.83896285 eV
  | XC energy correction          :        -221.02167432 Ha       -6014.30576277 eV
  | XC potential correction       :         290.42826668 Ha        7902.95523420 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36058587 Ha          -9.81204062 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268046 Ha     -235926.58614783 eV
  | Total energy, T -> 0          :       -8670.14268046 Ha     -235926.58614783 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268046 Ha     -235926.58614783 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03707453 Ha      248740.27456370 eV
  | Electrostatic energy          :      -17590.15808067 Ha     -478652.55494877 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186908 Ha           0.05086027 eV
  | Sum of eigenvalues per atom                           :      -73440.41948143 eV
  | Total energy (T->0) per atom                          :     -117963.29307392 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307392 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       37.013 s, elapsed       51.203 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2008E-04
  | Change of unmixed KS density  :  0.2072E-04
  | Change of sum of eigenvalues  : -0.2760E-02 eV
  | Change of total energy        :  0.3550E-06 eV


------------------------------------------------------------
  End self-consistency iteration #    12       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.444 s           0.429 s
  | Charge density update                       :        0.213 s           0.213 s
  | Density mixing & preconditioning            :        0.026 s           0.011 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.115 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.051 s
  | Total energy evaluation                     :        0.002 s           0.003 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101140.310
------------------------------------------------------------
  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     :      72.0000005445
  | Charge integration error                      :       0.0000005445
  | Normalization factor for density and gradient :       0.9999999924

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.168986E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.318443E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.175628E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.665 s, elapsed        7.356 s
  | RMS charge density error from multipole expansion :   0.801179E-02
  | Average real-space part of the electrostatic potential :      0.54099010 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.237 s, elapsed       25.697 s => Consider using load balancing!

  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):    -8.00037518 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     -8.61395890 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075238 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1481 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320651 eV between HOMO at k-point 1 and LUMO at k-point 1481
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179106 eV for k_point 1481 at    0.500000    0.000000    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            :       -5397.77146504 Ha     -146880.83477820 eV
  | XC energy correction          :        -221.02168658 Ha       -6014.30609633 eV
  | XC potential correction       :         290.42828236 Ha        7902.95566106 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36074311 Ha          -9.81631940 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614866 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614866 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614866 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03720506 Ha      248740.27811566 eV
  | Electrostatic energy          :      -17590.15819897 Ha     -478652.55816799 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086213 eV
  | Sum of eigenvalues per atom                           :      -73440.41738910 eV
  | Total energy (T->0) per atom                          :     -117963.29307433 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307433 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       36.907 s, elapsed       50.971 s
  Integration grid: deviation in total charge (<rho> - N_e) =   2.842171E-14

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1314E-04
  | Change of unmixed KS density  :  0.2370E-04
  | Change of sum of eigenvalues  :  0.4185E-02 eV
  | Change of total energy        : -0.8220E-06 eV


------------------------------------------------------------
  End self-consistency iteration #    13       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.443 s           0.429 s
  | Charge density update                       :        0.212 s           0.212 s
  | Density mixing & preconditioning            :        0.026 s           0.012 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.032 s           0.031 s
  | Integration                                 :        0.116 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.052 s
  | Total energy evaluation                     :        0.002 s           0.003 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101140.755
------------------------------------------------------------
  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     :      71.9999999480
  | Charge integration error                      :      -0.0000000520
  | Normalization factor for density and gradient :       1.0000000007

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.183499E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.318441E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.186697E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.670 s, elapsed        7.444 s
  | RMS charge density error from multipole expansion :   0.801181E-02
  | Average real-space part of the electrostatic potential :      0.54099057 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.237 s, elapsed       25.748 s => Consider using load balancing!

  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):    -8.00037366 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     -8.61395850 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075182 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1481 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320668 eV between HOMO at k-point 1 and LUMO at k-point 1481
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179121 eV for k_point 1481 at    0.500000    0.000000    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            :       -5397.77146234 Ha     -146880.83470494 eV
  | XC energy correction          :        -221.02168663 Ha       -6014.30609761 eV
  | XC potential correction       :         290.42828242 Ha        7902.95566254 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36074581 Ha          -9.81639285 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614866 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614866 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614866 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03720414 Ha      248740.27809070 eV
  | Electrostatic energy          :      -17590.15819801 Ha     -478652.55814175 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086216 eV
  | Sum of eigenvalues per atom                           :      -73440.41735247 eV
  | Total energy (T->0) per atom                          :     -117963.29307433 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307433 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       37.010 s, elapsed       50.787 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1595E-05
  | Change of unmixed KS density  :  0.9765E-05
  | Change of sum of eigenvalues  :  0.7326E-04 eV
  | Change of total energy        :  0.5445E-09 eV


------------------------------------------------------------
  End self-consistency iteration #    14       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.445 s           0.430 s
  | Charge density update                       :        0.212 s           0.211 s
  | Density mixing & preconditioning            :        0.026 s           0.012 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.116 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.054 s           0.054 s
  | Total energy evaluation                     :        0.002 s           0.003 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101141.201
------------------------------------------------------------
  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     :      71.9999999175
  | Charge integration error                      :      -0.0000000825
  | Normalization factor for density and gradient :       1.0000000011

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.263688E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.318422E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.264918E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.673 s, elapsed        7.458 s
  | RMS charge density error from multipole expansion :   0.801182E-02
  | Average real-space part of the electrostatic potential :      0.54098899 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.253 s, elapsed       25.663 s => Consider using load balancing!

  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):    -8.00037407 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     -8.61395948 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075309 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320638 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179093 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.77146908 Ha     -146880.83488834 eV
  | XC energy correction          :        -221.02168628 Ha       -6014.30608812 eV
  | XC potential correction       :         290.42828197 Ha        7902.95565039 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36073897 Ha          -9.81620676 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614863 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614863 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614863 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03719303 Ha      248740.27778821 eV
  | Electrostatic energy          :      -17590.15818724 Ha     -478652.55784872 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186914 Ha           0.05086201 eV
  | Sum of eigenvalues per atom                           :      -73440.41744417 eV
  | Total energy (T->0) per atom                          :     -117963.29307431 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307431 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       37.016 s, elapsed       50.975 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1340E-05
  | Change of unmixed KS density  :  0.1331E-05
  | Change of sum of eigenvalues  : -0.1834E-03 eV
  | Change of total energy        :  0.2920E-07 eV


------------------------------------------------------------
  End self-consistency iteration #    15       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.445 s           0.432 s
  | Charge density update                       :        0.212 s           0.213 s
  | Density mixing & preconditioning            :        0.025 s           0.012 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.115 s           0.115 s
  | Solution of K.-S. eqns.                     :        0.055 s           0.054 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101141.648
------------------------------------------------------------
  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     :      72.0000000383
  | Charge integration error                      :       0.0000000383
  | Normalization factor for density and gradient :       0.9999999995

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.326412E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.318423E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.329364E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.671 s, elapsed        7.482 s
  | RMS charge density error from multipole expansion :   0.801183E-02
  | Average real-space part of the electrostatic potential :      0.54098969 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.261 s, elapsed       25.675 s => Consider using load balancing!

  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):    -8.00037269 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     -8.61395884 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075230 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320654 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179108 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.77146400 Ha     -146880.83475003 eV
  | XC energy correction          :        -221.02168644 Ha       -6014.30609245 eV
  | XC potential correction       :         290.42828217 Ha        7902.95565570 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36074409 Ha          -9.81634606 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614864 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614864 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614864 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03719462 Ha      248740.27783149 eV
  | Electrostatic energy          :      -17590.15818867 Ha     -478652.55788768 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086204 eV
  | Sum of eigenvalues per atom                           :      -73440.41737501 eV
  | Total energy (T->0) per atom                          :     -117963.29307432 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307432 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       37.050 s, elapsed       50.940 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1237E-05
  | Change of unmixed KS density  :  0.1268E-05
  | Change of sum of eigenvalues  :  0.1383E-03 eV
  | Change of total energy        : -0.1351E-07 eV


------------------------------------------------------------
  End self-consistency iteration #    16       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.446 s           0.433 s
  | Charge density update                       :        0.212 s           0.212 s
  | Density mixing & preconditioning            :        0.026 s           0.013 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.116 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.054 s           0.054 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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     :  101142.096
------------------------------------------------------------
  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     :      71.9999998797
  | Charge integration error                      :      -0.0000001203
  | Normalization factor for density and gradient :       1.0000000017

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.294189E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.318402E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.288285E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.668 s, elapsed        7.365 s
  | RMS charge density error from multipole expansion :   0.801187E-02
  | Average real-space part of the electrostatic potential :      0.54098898 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.240 s, elapsed       25.636 s => Consider using load balancing!

  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 :     0.001 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):    -8.00037235 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     -8.61395933 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075275 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320657 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179111 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.77146909 Ha     -146880.83488857 eV
  | XC energy correction          :        -221.02168615 Ha       -6014.30608470 eV
  | XC potential correction       :         290.42828179 Ha        7902.95564554 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36073891 Ha          -9.81620508 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614862 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614862 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614862 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03718397 Ha      248740.27754190 eV
  | Electrostatic energy          :      -17590.15817831 Ha     -478652.55760582 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186914 Ha           0.05086201 eV
  | Sum of eigenvalues per atom                           :      -73440.41744429 eV
  | Total energy (T->0) per atom                          :     -117963.29307431 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307431 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       37.004 s, elapsed       50.724 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.421085E-14

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2283E-05
  | Change of unmixed KS density  :  0.2916E-05
  | Change of sum of eigenvalues  : -0.1385E-03 eV
  | Change of total energy        :  0.2440E-07 eV


------------------------------------------------------------
  End self-consistency iteration #    17       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.444 s           0.431 s
  | Charge density update                       :        0.211 s           0.211 s
  | Density mixing & preconditioning            :        0.027 s           0.013 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.115 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.054 s           0.055 s
  | Total energy evaluation                     :        0.002 s           0.003 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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 #   18

  Date     :  20220721, Time     :  101142.543
------------------------------------------------------------
  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     :      71.9999999445
  | Charge integration error                      :      -0.0000000555
  | Normalization factor for density and gradient :       1.0000000008

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.211049E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.318396E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.217444E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.668 s, elapsed        7.373 s
  | RMS charge density error from multipole expansion :   0.801192E-02
  | Average real-space part of the electrostatic potential :      0.54099039 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.240 s, elapsed       25.719 s => Consider using load balancing!

  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 :     0.001 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):    -8.00036994 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     -8.61395790 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075112 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320678 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179133 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.77146324 Ha     -146880.83472935 eV
  | XC energy correction          :        -221.02168631 Ha       -6014.30608912 eV
  | XC potential correction       :         290.42828197 Ha        7902.95565039 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36074477 Ha          -9.81636474 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614862 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614862 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614862 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03718051 Ha      248740.27744763 eV
  | Electrostatic energy          :      -17590.15817468 Ha     -478652.55750713 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086212 eV
  | Sum of eigenvalues per atom                           :      -73440.41736468 eV
  | Total energy (T->0) per atom                          :     -117963.29307431 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307431 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       36.947 s, elapsed       50.637 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.421085E-14

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.5665E-06
  | Change of unmixed KS density  :  0.2287E-05
  | Change of sum of eigenvalues  :  0.1592E-03 eV
  | Change of total energy        : -0.6435E-08 eV


------------------------------------------------------------
  End self-consistency iteration #    18       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.443 s           0.429 s
  | Charge density update                       :        0.211 s           0.211 s
  | Density mixing & preconditioning            :        0.026 s           0.011 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.116 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.054 s           0.054 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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 #   19

  Date     :  20220721, Time     :  101142.989
------------------------------------------------------------
  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     :      71.9999999962
  | Charge integration error                      :      -0.0000000038
  | Normalization factor for density and gradient :       1.0000000001

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.188911E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.318395E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.190386E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.661 s, elapsed        7.416 s
  | RMS charge density error from multipole expansion :   0.801192E-02
  | Average real-space part of the electrostatic potential :      0.54099039 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.225 s, elapsed       25.701 s => Consider using load balancing!

  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 :     0.001 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):    -8.00036997 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     -8.61395791 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075112 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320679 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179134 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.77146338 Ha     -146880.83473320 eV
  | XC energy correction          :        -221.02168631 Ha       -6014.30608905 eV
  | XC potential correction       :         290.42828197 Ha        7902.95565028 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36074463 Ha          -9.81636087 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614863 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614863 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614863 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03718043 Ha      248740.27744559 eV
  | Electrostatic energy          :      -17590.15817461 Ha     -478652.55750516 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086212 eV
  | Sum of eigenvalues per atom                           :      -73440.41736660 eV
  | Total energy (T->0) per atom                          :     -117963.29307431 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307431 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       36.884 s, elapsed       50.767 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1453E-06
  | Change of unmixed KS density  :  0.2766E-06
  | Change of sum of eigenvalues  : -0.3843E-05 eV
  | Change of total energy        : -0.3069E-08 eV


------------------------------------------------------------
  End self-consistency iteration #    19       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.443 s           0.428 s
  | Charge density update                       :        0.211 s           0.211 s
  | Density mixing & preconditioning            :        0.026 s           0.012 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.116 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.053 s
  | Total energy evaluation                     :        0.002 s           0.003 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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 #   20

  Date     :  20220721, Time     :  101143.434
------------------------------------------------------------
  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     :      72.0000000006
  | Charge integration error                      :       0.0000000006
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.125448E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.318399E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.128892E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.660 s, elapsed        7.323 s
  | RMS charge density error from multipole expansion :   0.801191E-02
  | Average real-space part of the electrostatic potential :      0.54099024 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.233 s, elapsed       25.662 s => Consider using load balancing!

  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):    -8.00036985 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     -8.61395798 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075117 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320681 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179136 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.77146253 Ha     -146880.83470996 eV
  | XC energy correction          :        -221.02168634 Ha       -6014.30608990 eV
  | XC potential correction       :         290.42828201 Ha        7902.95565136 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36074549 Ha          -9.81638433 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614863 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614863 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614863 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03718156 Ha      248740.27747612 eV
  | Electrostatic energy          :      -17590.15817570 Ha     -478652.55753485 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086209 eV
  | Sum of eigenvalues per atom                           :      -73440.41735498 eV
  | Total energy (T->0) per atom                          :     -117963.29307431 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307431 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       36.891 s, elapsed       50.560 s
  Integration grid: deviation in total charge (<rho> - N_e) =   0.000000E+00

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2021E-06
  | Change of unmixed KS density  :  0.2785E-06
  | Change of sum of eigenvalues  :  0.2324E-04 eV
  | Change of total energy        : -0.3217E-08 eV


------------------------------------------------------------
  End self-consistency iteration #    20       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.441 s           0.426 s
  | Charge density update                       :        0.210 s           0.210 s
  | Density mixing & preconditioning            :        0.027 s           0.012 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.115 s           0.115 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.052 s
  | Total energy evaluation                     :        0.002 s           0.003 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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 #   21

  Date     :  20220721, Time     :  101143.874
------------------------------------------------------------
  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     :      71.9999999999
  | Charge integration error                      :      -0.0000000001
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.265656E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.318397E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.266394E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.682 s, elapsed        7.366 s
  | RMS charge density error from multipole expansion :   0.801191E-02
  | Average real-space part of the electrostatic potential :      0.54099017 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       18.261 s, elapsed       25.720 s => Consider using load balancing!

  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 :     0.001 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):    -8.00036988 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     -8.61395803 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075119 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320684 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179140 eV for k_point 1568 at    0.500000    0.500000    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            :       -5397.77146242 Ha     -146880.83470696 eV
  | XC energy correction          :        -221.02168636 Ha       -6014.30609030 eV
  | XC potential correction       :         290.42828202 Ha        7902.95565183 eV
  | Free-atom electrostatic energy:       -3341.41706813 Ha      -90924.58461579 eV
  | Hartree energy correction     :          -0.36074561 Ha          -9.81638741 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614863 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614863 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614863 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03718226 Ha      248740.27749539 eV
  | Electrostatic energy          :      -17590.15817640 Ha     -478652.55755372 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086208 eV
  | Sum of eigenvalues per atom                           :      -73440.41735348 eV
  | Total energy (T->0) per atom                          :     -117963.29307431 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307431 eV
  Preliminary charge convergence reached. Turning off preconditioner.


  Self-consistency convergence accuracy:
  | Change of charge density      :  0.7163E-07
  | Change of unmixed KS density  :  0.1843E-06
  | Change of sum of eigenvalues  :  0.3000E-05 eV
  | Change of total energy        : -0.5940E-09 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       -1428.060994       -38859.51679
      2       2.00000        -218.069789        -5933.98088
      3       2.00000        -195.456223        -5318.63444
      4       2.00000        -195.456223        -5318.63444
      5       2.00000        -195.456223        -5318.63444
      6       2.00000         -88.510380        -2408.48997
      7       2.00000         -45.745163        -1244.78922
      8       2.00000         -38.565284        -1049.41478
      9       2.00000         -38.565284        -1049.41478
     10       2.00000         -38.565284        -1049.41478
     11       2.00000         -28.155990         -766.16348
     12       2.00000         -28.155990         -766.16348
     13       2.00000         -28.155990         -766.16348
     14       2.00000         -28.155873         -766.16028
     15       2.00000         -28.155873         -766.16028
     16       2.00000          -8.967036         -244.00546
     17       2.00000          -7.768362         -211.38790
     18       2.00000          -6.657378         -181.15647
     19       2.00000          -6.657378         -181.15647
     20       2.00000          -6.657378         -181.15647
     21       2.00000          -5.747767         -156.40471
     22       2.00000          -5.747767         -156.40471
     23       2.00000          -5.747767         -156.40471
     24       2.00000          -3.309754          -90.06300
     25       2.00000          -3.309754          -90.06300
     26       2.00000          -3.309754          -90.06300
     27       2.00000          -3.309422          -90.05395
     28       2.00000          -3.309422          -90.05395
     29       2.00000          -1.264726          -34.41494
     30       2.00000          -0.715144          -19.46006
     31       2.00000          -0.715144          -19.46006
     32       2.00000          -0.715144          -19.46006
     33       2.00000          -0.695993          -18.93893
     34       2.00000          -0.316557           -8.61396
     35       2.00000          -0.316557           -8.61396
     36       2.00000          -0.316557           -8.61396
     37       0.00000          -0.182631           -4.96964
     38       0.00000          -0.173803           -4.72943
     39       0.00000          -0.173803           -4.72943
     40       0.00000          -0.173803           -4.72943
     41       0.00000          -0.137604           -3.74439
     42       0.00000          -0.137604           -3.74439
     43       0.00000          -0.030129           -0.81984
     44       0.00000           0.054653            1.48718
     45       0.00000           0.054653            1.48718

  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     -8.61395803 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075119 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1568 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320684 eV between HOMO at k-point 1 and LUMO at k-point 1568
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179140 eV for k_point 1568 at    0.500000    0.500000    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                          :    -8.00036988 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 #    21       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        0.231 s           0.219 s
  | Charge density update                       :        0.000 s           0.000 s
  | Density mixing                              :        0.026 s           0.014 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.032 s           0.032 s
  | Integration                                 :        0.116 s           0.116 s
  | Solution of K.-S. eqns.                     :        0.052 s           0.051 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        5.408 MB (on task   0)
  |   Maximum:        5.476 MB (on task   1)
  |   Average:        5.409 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       24.471 MB (on task 135 after allocating gradient_basis_wave)
  |   Maximum:       31.524 MB (on task 220 after allocating gradient_basis_wave)
  |   Average:       29.356 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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      :         -0.235926586148630E+06 eV
  | Total energy corrected        :         -0.235926586148630E+06 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.235926586148630E+06 eV

  Calculating total density of states ...
  | Chemical potential is  -8.000370 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            :       -216.844418303 Ha          -5900.636843131 eV
  C Energy            :         -4.177268054 Ha           -113.669247167 eV
  XC Energy w/o HF    :       -221.021686357 Ha          -6014.306090298 eV
  Total XC Energy     :       -221.021686357 Ha          -6014.306090298 eV
  ------------------------------------ 
  LDA X and C from self-consistent density 
  X Energy LDA        :       -210.631857270 Ha          -5731.584456117 eV
  C Energy LDA        :         -6.661774860 Ha           -181.276117167 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    :                90

  Allocating memory for main spin-orbit coupling matrices...
  Allocating        0.124 MB for soc_ham
  Allocating        0.124 MB for eigenvec_soc_wf_basis
  Allocating        1.409 MB for KS_eigenvalue_soc_perturbed
  Allocating        1.409 MB for occ_numbers_soc
  Allocating        7.045 MB for spin_expectation
  Allocating        0.001 MB for KS_eigenvalue_soc_perturbed_temp
  Allocating        0.000 MB for sr_to_soc_idxmap
  Allocating        0.003 MB for spin_expectation_temp
  Allocating        0.000 MB for KS_eigenvector_soc_perturbed
  Allocating        5.831 MB for soc_matrix

  Integrating SOC matrix: batch-based integration p2 version.
  Allocating        0.133 MB for dist_tab
  Allocating        0.133 MB for dist_tab_sq
  Allocating        0.398 MB for dir_tab
  Allocating        0.023 MB for i_basis_fns
  Allocating        0.738 MB for i_basis_fns_inv
  Allocating        0.023 MB for i_atom_fns
  Allocating        4.253 MB for gradient_basis_wave
  Allocating        0.010 MB for ylm_tab
  Allocating        0.003 MB for radial_wave
  Allocating        0.003 MB for radial_wave_deriv
  Allocating        0.018 MB for i_basis
  Allocating       16.330 MB for soc_shell
  Allocating        0.029 MB for cartesians
  Allocating        0.029 MB for sum_gradient
  Allocating        0.058 MB for sum_hessian
  Allocating        0.001 MB for potential_shell

  Largest matrix element of SOC matrix is                      5.11647
  Sparsity of soc_matrix based on threshold of 0.51165E-14 is 0.34624

  Determining occupation numbers for Kohn-Sham eigenstates.
  | Chemical potential (Fermi level) in eV                 : -.84876401E+01
  | Error in electron count due to remaining E_F inaccuracy: 0.00000000E+00
  | 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                  -38859.516792      -38859.516792             0.000000
      2       1.00000                  -38859.516792      -38859.516792             0.000000
      3       1.00000                   -5933.980883       -5933.980883         32925.535909
      4       1.00000                   -5933.980883       -5933.980883             0.000000
      5       1.00000                   -5318.634444       -5600.749924           333.230959
      6       1.00000                   -5318.634444       -5600.749924             0.000000
      7       1.00000                   -5318.634444       -5180.425720           420.324204
      8       1.00000                   -5318.634444       -5180.425720             0.000000
      9       1.00000                   -5318.634444       -5180.425720             0.000000
     10       1.00000                   -5318.634444       -5180.425720             0.000000
     11       1.00000                   -2408.489972       -2408.489972          2771.935748
     12       1.00000                   -2408.489972       -2408.489972             0.000000
     13       1.00000                   -1244.789216       -1244.789216          1163.700757
     14       1.00000                   -1244.789216       -1244.789216             0.000000
     15       1.00000                   -1049.414776       -1100.898007           143.891209
     16       1.00000                   -1049.414776       -1100.898007             0.000000
     17       1.00000                   -1049.414776       -1021.828311            79.069696
     18       1.00000                   -1049.414776       -1021.828311             0.000000
     19       1.00000                   -1049.414776       -1021.828311             0.000000
     20       1.00000                   -1049.414776       -1021.828311             0.000000
     21       1.00000                    -766.163483        -775.680146           246.148165
     22       1.00000                    -766.163483        -775.680146             0.000000
     23       1.00000                    -766.163483        -775.680146             0.000000
     24       1.00000                    -766.163483        -775.680146             0.000000
     25       1.00000                    -766.163483        -759.840938            15.839207
     26       1.00000                    -766.163483        -759.840938             0.000000
     27       1.00000                    -766.160278        -759.839087             0.001852
     28       1.00000                    -766.160278        -759.839087             0.000000
     29       1.00000                    -766.160278        -759.839087             0.000000
     30       1.00000                    -766.160278        -759.839087             0.000000
     31       1.00000                    -244.005460        -244.005460           515.833627
     32       1.00000                    -244.005460        -244.005460             0.000000
     33       1.00000                    -211.387896        -211.387896            32.617564
     34       1.00000                    -211.387896        -211.387896             0.000000
     35       1.00000                    -181.156471        -191.350459            20.037437
     36       1.00000                    -181.156471        -191.350459             0.000000
     37       1.00000                    -181.156471        -175.238053            16.112406
     38       1.00000                    -181.156471        -175.238053             0.000000
     39       1.00000                    -181.156471        -175.238053             0.000000
     40       1.00000                    -181.156471        -175.238053             0.000000
     41       1.00000                    -156.404709        -157.229273            18.008781
     42       1.00000                    -156.404709        -157.229273             0.000000
     43       1.00000                    -156.404709        -155.992633             1.236639
     44       1.00000                    -156.404709        -155.992633             0.000000
     45       1.00000                    -156.404709        -155.992633             0.000000
     46       1.00000                    -156.404709        -155.992633             0.000000
     47       1.00000                     -90.062997         -91.619844            64.372789
     48       1.00000                     -90.062997         -91.619844             0.000000
     49       1.00000                     -90.062997         -91.619844             0.000000
     50       1.00000                     -90.062997         -91.619844             0.000000
     51       1.00000                     -90.062997         -89.002094             2.617750
     52       1.00000                     -90.062997         -89.002094             0.000000
     53       1.00000                     -90.053949         -88.996798             0.005296
     54       1.00000                     -90.053949         -88.996798             0.000000
     55       1.00000                     -90.053949         -88.996798             0.000000
     56       1.00000                     -90.053949         -88.996798             0.000000
     57       1.00000                     -34.414943         -34.414943            54.581854
     58       1.00000                     -34.414943         -34.414943             0.000000
     59       1.00000                     -19.460059         -20.739297            13.675647
     60       1.00000                     -19.460059         -20.739297             0.000000
     61       1.00000                     -19.460059         -18.938926             1.800370
     62       1.00000                     -19.460059         -18.938926             0.000000
     63       1.00000                     -19.460059         -18.648284             0.290643
     64       1.00000                     -19.460059         -18.648284             0.000000
     65       1.00000                     -18.938926         -18.648284             0.000000
     66       1.00000                     -18.938926         -18.648284             0.000000
     67       1.00000                      -8.613958          -8.704401             9.943883
     68       1.00000                      -8.613958          -8.704401             0.000000
     69       1.00000                      -8.613958          -8.557949             0.146452
     70       1.00000                      -8.613958          -8.557949             0.000000
     71       1.00000                      -8.613958          -8.557946             0.000003
     72       1.00000                      -8.613958          -8.557946             0.000000
     73       0.00000                      -4.969642          -4.969642             3.588303
     74       0.00000                      -4.969642          -4.969642             0.000000
     75       0.00000                      -4.729433          -4.753035             0.216607
     76       0.00000                      -4.729433          -4.753035             0.000000
     77       0.00000                      -4.729433          -4.753034             0.000001
     78       0.00000                      -4.729433          -4.753034             0.000000
     79       0.00000                      -4.729433          -4.685211             0.067822
     80       0.00000                      -4.729433          -4.685211             0.000000
     81       0.00000                      -3.744387          -3.739457             0.945754
     82       0.00000                      -3.744387          -3.739457             0.000000
     83       0.00000                      -3.744387          -3.739448             0.000009
     84       0.00000                      -3.744387          -3.739448             0.000000
     85       0.00000                      -0.819839          -0.820752             2.918696
     86       0.00000                      -0.819839          -0.820752             0.000000
     87       0.00000                       1.487180           1.475424             2.296175
     88       0.00000                       1.487180           1.475424             0.000000
     89       0.00000                       1.487180           1.499853             0.024429
     90       0.00000                       1.487180           1.499853             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     -8.55794566 eV (relative to internal zero)
  | Occupation number:      1.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59059809 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:    1481 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      1.96734757 eV between HOMO at k-point 1 and LUMO at k-point 1481
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.00033407 eV for k_point 1481 at    0.500000    0.000000    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 density of states ...
  | Chemical potential is  -8.487640 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            :          0.691               0.691
  | Constructing second-variational Hamiltonian           :          0.024               0.024
  | Diagonalizing second-variational Hamiltonian          :          0.029               0.030
  | Syncing data and calculating occupations              :          0.035               0.034
  | Writing out data, calculating band gaps, etc.         :          0.003               0.005
  | Total SOC time                                        :          0.790               0.789

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.226 MB (on task   0)
  |   Maximum:        8.294 MB (on task   1)
  |   Average:        8.227 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       38.370 MB (on task 135 after allocating potential_shell)
  |   Maximum:       44.684 MB (on task 220 after allocating potential_shell)
  |   Average:       42.733 MB
  | Largest tracked array allocation so far:
  |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
  |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
  |   Average:       15.631 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       18.304 s, elapsed       25.801 s => Consider using load balancing!
  Integrating SOC matrix: batch-based integration p2 version.
  Allocating        0.133 MB for dist_tab
  Allocating        0.133 MB for dist_tab_sq
  Allocating        0.398 MB for dir_tab
  Allocating        0.023 MB for i_basis_fns
  Allocating        0.738 MB for i_basis_fns_inv
  Allocating        0.023 MB for i_atom_fns
  Allocating        4.253 MB for gradient_basis_wave
  Allocating        0.010 MB for ylm_tab
  Allocating        0.003 MB for radial_wave
  Allocating        0.003 MB for radial_wave_deriv
  Allocating        0.018 MB for i_basis
  Allocating       16.330 MB for soc_shell
  Allocating        0.029 MB for cartesians
  Allocating        0.029 MB for sum_gradient
  Allocating        0.058 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:      -6.59075119 eV
  | Highest occupied state :      -8.61395803 eV
  | Energy difference      :       2.02320684 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    1
  | Lowest unoccupied state:      -6.59059809 eV
  | Highest occupied state :      -8.55794566 eV
  | Energy difference      :       1.96734757 eV


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


  Scalar-relativistic "band gap" along reciprocal space direction number:    2
  | Lowest unoccupied state:      -6.59075119 eV
  | Highest occupied state :      -8.70254259 eV
  | Energy difference      :       2.11179140 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    2
  | Lowest unoccupied state:      -6.59059809 eV
  | Highest occupied state :      -8.59093217 eV
  | Energy difference      :       2.00033407 eV


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


  Scalar-relativistic "band gap" along reciprocal space direction number:    3
  | Lowest unoccupied state:      -5.38352388 eV
  | Highest occupied state :      -9.03060720 eV
  | Energy difference      :       3.64708332 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    3
  | Lowest unoccupied state:      -5.38212798 eV
  | Highest occupied state :      -8.91858964 eV
  | Energy difference      :       3.53646166 eV


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


  Scalar-relativistic "band gap" along reciprocal space direction number:    4
  | Lowest unoccupied state:      -5.38352388 eV
  | Highest occupied state :      -8.61395803 eV
  | Energy difference      :       3.23043416 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    4
  | Lowest unoccupied state:      -5.38212798 eV
  | Highest occupied state :      -8.55794566 eV
  | Energy difference      :       3.17581768 eV


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


  Scalar-relativistic "band gap" along reciprocal space direction number:    5
  | Lowest unoccupied state:      -4.96964231 eV
  | Highest occupied state :      -8.61395803 eV
  | Energy difference      :       3.64431572 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    5
  | Lowest unoccupied state:      -4.96964231 eV
  | Highest occupied state :      -8.55794566 eV
  | Energy difference      :       3.58830335 eV


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


  Scalar-relativistic "band gap" along reciprocal space direction number:    6
  | Lowest unoccupied state:      -5.38352387 eV
  | Highest occupied state :      -9.06873435 eV
  | Energy difference      :       3.68521047 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    6
  | Lowest unoccupied state:      -5.38212851 eV
  | Highest occupied state :      -9.01718297 eV
  | Energy difference      :       3.63505446 eV


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


  Scalar-relativistic "band gap" along reciprocal space direction number:    7
  | Lowest unoccupied state:      -5.38352387 eV
  | Highest occupied state :      -9.03060720 eV
  | Energy difference      :       3.64708332 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    7
  | Lowest unoccupied state:      -5.38212851 eV
  | Highest occupied state :      -8.91858964 eV
  | Energy difference      :       3.53646113 eV


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


  Scalar-relativistic "band gap" along reciprocal space direction number:    8
  | Lowest unoccupied state:      -4.37382402 eV
  | Highest occupied state :      -9.03432303 eV
  | Energy difference      :       4.66049901 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    8
  | Lowest unoccupied state:      -4.38869788 eV
  | Highest occupied state :      -8.91858964 eV
  | Energy difference      :       4.52989176 eV


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


  Scalar-relativistic "band gap" along reciprocal space direction number:    9
  | Lowest unoccupied state:      -5.38352388 eV
  | Highest occupied state :      -9.06873435 eV
  | Energy difference      :       3.68521047 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    9
  | Lowest unoccupied state:      -5.38212798 eV
  | Highest occupied state :      -9.01718272 eV
  | Energy difference      :       3.63505474 eV


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


  Scalar-relativistic "band gap" along reciprocal space direction number:   10
  | Lowest unoccupied state:      -6.59075119 eV
  | Highest occupied state :      -8.70254259 eV
  | Energy difference      :       2.11179140 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:   10
  | Lowest unoccupied state:      -6.59059809 eV
  | Highest occupied state :      -8.59093217 eV
  | Energy difference      :       2.00033407 eV

  Scalar-relativistic "band gap" of total set of bands:
  | Lowest unoccupied state:      -6.59075119 eV
  | Highest occupied state :      -8.61395803 eV
  | Energy difference      :       2.02320684 eV

  Spin-orbit-coupled "band gap" of total set of bands:
  | Lowest unoccupied state:      -6.59059809 eV
  | Highest occupied state :      -8.55794566 eV
  | Energy difference      :       1.96734757 eV


  Band Structure                                          :  max(cpu_time) wall_clock(cpu1)
  | Total Time                                            :          0.890            1.836
------------------------------------------------------------

------------------------------------------------------------------------------
  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      :        -235926.586148630 eV
  | Final zero-broadening corrected energy (caution - metals only) :        -235926.586148630 eV
  | Total energy after non-SC SOC correction (DO NOT USE)          :        -235926.679738612 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                                          :            -16.147015739 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     :  101146.754

          Computational steps:
          | Number of self-consistency cycles          :           21
          | Number of SCF (re)initializations          :            1

          Detailed time accounting                     :  max(cpu_time)    wall_clock(cpu1)
          | Total time                                  :       13.625 s          14.045 s
          | Preparation time                            :        0.642 s           0.688 s
          | Boundary condition initalization            :        0.132 s           0.132 s
          | Grid partitioning                           :        0.033 s           0.033 s
          | Preloading free-atom quantities on grid     :        0.028 s           0.028 s
          | Free-atom superposition energy              :        0.002 s           0.003 s
          | Total time for integrations                 :        2.677 s           2.677 s
          | Total time for solution of K.-S. equations  :        1.232 s           1.290 s
          | Total time for density update               :        4.441 s           4.441 s
          | Total time for mixing & preconditioning     :        0.531 s           0.258 s
          | Total time for Hartree multipole update     :        0.028 s           0.028 s
          | Total time for Hartree multipole sum        :        0.666 s           0.668 s
          | Total time for total energy evaluation      :        0.052 s           0.054 s
          | Total time for scaled ZORA corrections      :        0.000 s           0.000 s
          | Total time for perturbative SOC             :        0.790 s           0.789 s
          | Total time for band structures, DOS         :        1.805 s           1.843 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:       38.370 MB (on task 135 after allocating potential_shell)
          |   Maximum:       44.684 MB (on task 220 after allocating potential_shell)
          |   Average:       42.733 MB
          | Largest tracked array allocation:
          |   Minimum:       11.826 MB (hamiltonian_shell on task 135)
          |   Maximum:       17.350 MB (hamiltonian_shell on task 220)
          |   Average:       15.631 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.
------------------------------------------------------------
