------------------------------------------------------------
          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     :  20220509, Time     :  184645.545
  Time zero on CPU 1             :   0.461995000000000E+00  s.
  Internal wall clock time zero  :           421354005.545  s.

  FHI-aims created a unique identifier for this run for later identification
  aims_uuid : AC1C56C9-7D62-4975-ADD9-9CC0E0D2D83D

  Build configuration of the current instance of FHI-aims
  -------------------------------------------------------
  FHI-aims version      : 220115
  Commit number         : 912d67166
  CMake host system     : Linux-5.4.0-96-generic
  CMake version         : 3.16.3
  Fortran compiler      : /opt/intel/oneapi/mpi/2021.5.0/bin/mpiifort (Intel) version 20.2.5.20211109
  Fortran compiler flags: -O3 -ip -fp-model precise
  C compiler            : /opt/intel/oneapi/compiler/2022.0.1/linux/bin/intel64/icc (Intel) version 20.2.5.20211109
  C compiler flags      : -O3 -ip -fp-model precise -std=gnu99
  ELPA2 kernel          : AVX2
  Using MPI
  Using ScaLAPACK
  Using LibXC
  Using i-PI
  Using RLSY
  Linking against: /opt/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_intel_lp64.so
                   /opt/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_sequential.so
                   /opt/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_core.so
                   /opt/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_blacs_intelmpi_lp64.so
                   /opt/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so

  Using       20 parallel tasks.
  Task        0 on host c21000127-lnx reporting.
  Task        1 on host c21000127-lnx reporting.
  Task        2 on host c21000127-lnx reporting.
  Task        3 on host c21000127-lnx reporting.
  Task        4 on host c21000127-lnx reporting.
  Task        5 on host c21000127-lnx reporting.
  Task        6 on host c21000127-lnx reporting.
  Task        7 on host c21000127-lnx reporting.
  Task        8 on host c21000127-lnx reporting.
  Task        9 on host c21000127-lnx reporting.
  Task       10 on host c21000127-lnx reporting.
  Task       11 on host c21000127-lnx reporting.
  Task       12 on host c21000127-lnx reporting.
  Task       13 on host c21000127-lnx reporting.
  Task       14 on host c21000127-lnx reporting.
  Task       15 on host c21000127-lnx reporting.
  Task       16 on host c21000127-lnx reporting.
  Task       17 on host c21000127-lnx reporting.
  Task       18 on host c21000127-lnx reporting.
  Task       19 on host c21000127-lnx reporting.

  Performing system and environment tests:
  *** Environment variable OMP_NUM_THREADS is not set
  *** For performance reasons you might want to set it 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               hse06 0.11
  hse_unit bohr-1
  exx_band_structure_version 1
  charge           0.
  spin             none
  occupation_type  gaussian 0.1
  relativistic atomic_zora scalar
  k_grid                12 12 12
  sc_accuracy_rho       1E-6
  include_spin_orbit non_self_consistent
  output band 0      0      0      0.5    0      0.5    51  Gamma X
  output band 0.5    0      0.5    0.5    0.25   0.75   51  X W
  output band 0.5    0.25   0.75   0.375  0.375  0.75   51  W K
  output band 0.375  0.375  0.75   0      0      0      51  K Gamma
  output band 0      0      0      0.5    0.5    0.5    51  Gamma L
  output band 0.5    0.5    0.5    0.625  0.75   0.625  51  L U
  output band 0.625  0.75   0.625  0.5    0.25   0.75   51  U W
  output band 0.5    0.25   0.75   0.5    0.5    0.5    51  W L
  output band 0.5    0.5    0.5    0.375  0.375  0.75   51  L K
  output band 0.625  0.75   0.625  0.5    0      0.5    51  U X
  ################################################################################
  #
  #  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 : 53FAAC0A-331E-4ECF-A869-622E7AE2876F
  #
  lattice_vector      0.00000000      3.16243887      3.16243887
  lattice_vector      3.16243887      0.00000000      3.16243887
  lattice_vector      3.16243887      3.16243887      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           4.224803           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 HSE-functional with OMEGA =  0.110000E+00 <units>.
  XC: For the actual units (bohr^-1 or Angstrom^-1), see below.
  hse_unit: Unit for the HSE06 hybrid functional screening parameter set to bohr^(-1).
  Charge =   0.000000E+00: Neutral system requested explicitly.
  Spin treatment: No spin polarisation.
  Occupation type: Gaussian broadening, width =   0.100000E+00 eV.
  Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA.
  Found k-point grid:        12        12        12
  Convergence accuracy of self-consistent charge density:  0.1000E-05
  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:   51

  Plot band    3
  | begin  0.500000  0.250000  0.750000
  | end    0.375000  0.375000  0.750000
  | number of points:   51

  Plot band    4
  | begin  0.375000  0.375000  0.750000
  | end    0.000000  0.000000  0.000000
  | number of points:   51

  Plot band    5
  | begin  0.000000  0.000000  0.000000
  | end    0.500000  0.500000  0.500000
  | number of points:   51

  Plot band    6
  | begin  0.500000  0.500000  0.500000
  | end    0.625000  0.750000  0.625000
  | number of points:   51

  Plot band    7
  | begin  0.625000  0.750000  0.625000
  | end    0.500000  0.250000  0.750000
  | number of points:   51

  Plot band    8
  | begin  0.500000  0.250000  0.750000
  | end    0.500000  0.500000  0.500000
  | number of points:   51

  Plot band    9
  | begin  0.500000  0.500000  0.500000
  | end    0.375000  0.375000  0.750000
  | number of points:   51

  Plot band   10
  | begin  0.625000  0.750000  0.625000
  | end    0.500000  0.000000  0.500000
  | number of points:   51
 
  Reading configuration options for species Ba                  .
  | Found nuclear charge :  56.0000
  | Found atomic mass :    137.327000000000      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 :    91.2240000000000      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 :    32.0650000000000      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         3.16243887 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        3.16243887        3.16243887
  |        3.16243887        0.00000000        3.16243887
  |        3.16243887        3.16243887        0.00000000
  | Atomic structure:
  |       Atom                x [A]            y [A]            z [A]
  |    1: Species Ba            0.00000000        0.00000000        0.00000000
  |    2: Species S             3.16243887        3.16243887        3.16243887

  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:
  | 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  A^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
  | 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
 
  Consistency checks for the contents of control.in are next.
 
  HSE06 screening parameters: omega_HF  =      0.11000000 bohr^-1, and
                              omega_PBE =      0.11000000 bohr^-1.
  MPI_IN_PLACE appears to work with this MPI implementation.
  | Keeping use_mpi_in_place .true. (see manual).
  Explicit treatment of the Coulomb operator is needed, but the RI method is not specified.
  Coulomb operator: Defaulting to 'LVL fast' resolution of identity - RI_type = LVL_fast
  Species Ba: Using default value for prodbas_acc =   1.000000E-04.
  Species Ba: Using default value max_l_prodbas =    20.
  Species Zr: Using default value for prodbas_acc =   1.000000E-04.
  Species Zr: Using default value max_l_prodbas =    20.
  Species S: Using default value for prodbas_acc =   1.000000E-04.
  Species S: Using default value max_l_prodbas =    20.
  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 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.
  Threshold for auxiliary basis singularities not set.
  Default threshold for auxiliary basis singularities:  0.1000E-04
  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 .
 * NOTE: You are attempting to run a periodic structure with an exchange treatment
 * which requires a two-electron Coulomb operator (Hartree-Fock or a hybrid functional).
 * The present implementation is reliable to our knowledge, but some things
 * (like band structure output, or perhaps the auxilary basis set for small
 * orbital basis sets - see the "for_aux" keyword) require extra care.
 * Please let us know if you encounter any trouble.
  Coulomb operator: Defaulting to screening threshold for four-center integrals:   0.100000E-06
  Coulomb operator: Defaulting to screening threshold for Coulomb matrix:   0.100000E-09
  Coulomb operator: Defaulting to 'LVL_fast' resolution of identity - RI_type = LVL_fast 
  No other resolution of identity version is supported for periodic boundary conditions at present.
  Coulomb operator: Defaulting to logarithmic spherical Bessel transform integrals (use_logsbt .true.).
  HSE with LVL_fast: Also defaulting to logarithmic spherical Bessel transform integrals.
  Defaulting to use full k-point grid (no symmetry reduction).
  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.
  LVL not implemented with density matrix yet
  -> switching to transformed overlap
  LVL probably works better with logsbt
  Default to 1D ("use_logsbt") integrations for auxiliary 2-center integrals.
  Default onset of logarithmic r-grid for SBT is -38.000000000000
  Default onset of logarithmic k-grid for SBT is -25.000000000000
  Default range of logarithmic r- and k-grid for SBT is  45.000000000000
  Default number of logarithmic r- and k-grid for SBT is   4096
  * Use logSBT for radial HSE integration, too
 * NOTE: Band structure and exact exchange are requested at the same time,
 * and exx_band_structure_version is set to 1. 
 * exx_band_structure_version 1 is evaluated in a real-space formalism. It is fast
 * and the preferred version. HOWEVER, it does require a sufficiently
 * dense 'k_grid' to be used for the preceding s.c.f. cycle.
 * If the 'k_grid used for s.c.f. is NOT dense enough, the real-
 * space approach will produce bands that are OBVIOUSLY incorrect.
 * You cannot miss this - they won't look 'slightly' correct. In
 * that case, please try to increase the 'k_grid' parameters used
 * for the s.c.f. cycle. In particular, please avoid k_grid dimensions 
 * of '1' (one) in any dimension. We apologize for this inconvenience.
 * On the bright side, if you use exx_band_structure_version 1 
 * correctly, it will give reliable results without much overhead.
 * 
 * If your band structure does not look reasonable, increase the s.c.f. k-point
 * grid density. Again, it is especially recommended that you avoid dimensions of 1 when
 * specifying k_grid and using this option, even for large unit cells where a
 * gamma-point-only k-grid would be sufficient to converge the accuracy of the
 * calculation.
 * 
 * Please test (e.g., by comparing results from different k_grid settings) when in any doubt.
  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):      4.58503596 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
------------------------------------------------------------
  Setting Coulomb cut-width to  1.091868692359 * rcut.
  Setting Coulomb cutting radius rcut to 26.834183640779 A.

------------------------------------------------------------
          Preparing all fixed parts of the calculation.
------------------------------------------------------------
  Determining machine precision:
    2.225073858507201E-308
  Setting up grids for atomic and cluster calculations.

  Creating wave function, potential, and density for free atoms.

  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)          :      0.573 s.
  Wall clock time (cpu1) :      0.573 s.
------------------------------------------------------------

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

          Date     :  20220509, Time     :  184646.376
------------------------------------------------------------

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

  Initializing the k-points
  | Number of k-points                             :      1728
  | Consuming      46656 KiB for k_phase_exx.
  The eigenvectors in the calculations are COMPLEX.
  | K-points in task   0:        86
  | K-points in task   1:        87
  | K-points in task   2:        87
  | K-points in task   3:        87
  | K-points in task   4:        87
  | K-points in task   5:        87
  | K-points in task   6:        87
  | K-points in task   7:        87
  | K-points in task   8:        87
  | K-points in task   9:        86
  | K-points in task  10:        86
  | K-points in task  11:        86
  | K-points in task  12:        86
  | K-points in task  13:        86
  | K-points in task  14:        86
  | K-points in task  15:        86
  | K-points in task  16:        86
  | K-points in task  17:        86
  | K-points in task  18:        86
  | K-points in task  19:        86
  | 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       9666 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
  | Estimated reciprocal-space cutoff momentum G_max:         2.09134158 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:      654
  | Maximal batch size:     139
  | Minimal batch size:      49
  | Average batch size:      83.902
  | Standard deviation of batch sizes:      20.012

  Integration load balanced across    20 MPI tasks.
  Work distribution over tasks is as follows:
  Task     0 has       2695 integration points.
  Task     1 has       2777 integration points.
  Task     2 has       2768 integration points.
  Task     3 has       2769 integration points.
  Task     4 has       2779 integration points.
  Task     5 has       2760 integration points.
  Task     6 has       2714 integration points.
  Task     7 has       2700 integration points.
  Task     8 has       2770 integration points.
  Task     9 has       2772 integration points.
  Task    10 has       2717 integration points.
  Task    11 has       2732 integration points.
  Task    12 has       2686 integration points.
  Task    13 has       2774 integration points.
  Task    14 has       2765 integration points.
  Task    15 has       2774 integration points.
  Task    16 has       2777 integration points.
  Task    17 has       2690 integration points.
  Task    18 has       2766 integration points.
  Task    19 has       2687 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    :    46608
  | Numerical average free-atom electrostatic potential    :    -16.68800465 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     :      72.0011225460
  | Charge integration error                      :       0.0011225460
  | 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     :      72.0011225460
  | Charge integration error                      :       0.0011225460
  | 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:     1484 in task     0
  | Maximal number of non-zero basis functions:     1495 in task     1
  | Maximal number of non-zero basis functions:     1486 in task     2
  | Maximal number of non-zero basis functions:     1492 in task     3
  | Maximal number of non-zero basis functions:     1493 in task     4
  | Maximal number of non-zero basis functions:     1484 in task     5
  | Maximal number of non-zero basis functions:     1488 in task     6
  | Maximal number of non-zero basis functions:     1478 in task     7
  | Maximal number of non-zero basis functions:     1483 in task     8
  | Maximal number of non-zero basis functions:     1486 in task     9
  | Maximal number of non-zero basis functions:     1484 in task    10
  | Maximal number of non-zero basis functions:     1463 in task    11
  | Maximal number of non-zero basis functions:     1494 in task    12
  | Maximal number of non-zero basis functions:     1488 in task    13
  | Maximal number of non-zero basis functions:     1504 in task    14
  | Maximal number of non-zero basis functions:     1498 in task    15
  | Maximal number of non-zero basis functions:     1493 in task    16
  | Maximal number of non-zero basis functions:     1463 in task    17
  | Maximal number of non-zero basis functions:     1481 in task    18
  | Maximal number of non-zero basis functions:     1493 in task    19
  Allocating        5.846 MB for KS_eigenvector_complex
  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.539 s, elapsed       16.487 s
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work       11.877 s, elapsed       12.803 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Singularity check in k-point 20, task 0 (analysis for other k-points/tasks may follow below):
  Overlap matrix is not singular
  | Lowest and highest eigenvalues :  0.6268E-03,  0.5414E+01
  Finished singularity check of overlap matrix
  | Time :     0.002 s
  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 chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.93131973 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       -1428.766624       -38878.71796
      2       2.00000        -218.163788        -5936.53871
      3       2.00000        -195.510971        -5320.12420
      4       2.00000        -195.510971        -5320.12420
      5       2.00000        -195.510971        -5320.12420
      6       2.00000         -88.744820        -2414.86941
      7       2.00000         -45.767229        -1245.38966
      8       2.00000         -38.574156        -1049.65620
      9       2.00000         -38.574156        -1049.65620
     10       2.00000         -38.574156        -1049.65620
     11       2.00000         -28.154438         -766.12124
     12       2.00000         -28.154438         -766.12124
     13       2.00000         -28.154438         -766.12123
     14       2.00000         -28.154438         -766.12123
     15       2.00000         -28.154438         -766.12123
     16       2.00000          -8.969930         -244.08421
     17       2.00000          -7.848686         -213.57360
     18       2.00000          -6.656782         -181.14026
     19       2.00000          -6.656782         -181.14026
     20       2.00000          -6.656782         -181.14026
     21       2.00000          -5.818643         -158.33333
     22       2.00000          -5.818643         -158.33333
     23       2.00000          -5.818643         -158.33333
     24       2.00000          -3.303596          -89.89543
     25       2.00000          -3.303596          -89.89543
     26       2.00000          -3.303557          -89.89436
     27       2.00000          -3.303557          -89.89436
     28       2.00000          -3.303557          -89.89436
     29       2.00000          -1.255274          -34.15775
     30       2.00000          -0.742159          -20.19516
     31       2.00000          -0.706787          -19.23266
     32       2.00000          -0.706787          -19.23266
     33       2.00000          -0.706787          -19.23266
     34       2.00000          -0.354548           -9.64775
     35       2.00000          -0.354548           -9.64775
     36       2.00000          -0.354548           -9.64775
     37       0.00000          -0.189376           -5.15318
     38       0.00000          -0.171458           -4.66562
     39       0.00000          -0.171458           -4.66562
     40       0.00000          -0.171458           -4.66562
     41       0.00000          -0.138526           -3.76949
     42       0.00000          -0.138526           -3.76949
     43       0.00000          -0.022930           -0.62395
     44       0.00000           0.064993            1.76856
     45       0.00000           0.064993            1.76856

  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     -9.64775470 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    -6.54543018 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.10232452 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.13235255 eV for k_point 871 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 energy contributions from superposition of free atom densities.

  Total energy components:
  | Sum of eigenvalues            :       -5400.99447346 Ha     -146968.53729961 eV
  | XC energy correction          :        -224.84263252 Ha       -6118.27932560 eV
  | XC potential correction       :         293.20114691 Ha        7978.40914430 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :           0.00000000 Ha           0.00000000 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.05302757 Ha     -236032.99210668 eV
  | Total energy, T -> 0          :       -8674.05302757 Ha     -236032.99210668 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.05302757 Ha     -236032.99210668 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.18242313 Ha      248744.22970047 eV
  | Electrostatic energy          :      -17590.39281818 Ha     -478658.94248154 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
  | Sum of eigenvalues per atom                           :      -73484.26864981 eV
  | Total energy (T->0) per atom                          :     -118016.49605334 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118016.49605334 eV
  
  --------------------------------------------
  Constructing auxiliary basis (full product) ...
  
  Product basis:
  | charge radius: extent of product basis function
  | field radius: extent of its Coulomb potential
  | Species   l  charge radius    field radius
  |    Ba     0     1.028069 A      2.448943 A
  |    Ba     0     1.395576 A      4.915929 A
  |    Ba     0     1.697077 A      3.993452 A
  |    Ba     0     2.635325 A      4.092295 A
  |    Ba     0     3.711017 A      4.193585 A
  |    Ba     0     5.162292 A      5.162292 A
  |    Ba     0     6.201278 A      6.201278 A
  |    Ba     0     6.755320 A      6.755320 A
  |    Ba     0     7.007670 A      7.007670 A
  |    Ba     0     7.181119 A     11.854168 A
  |    Ba     0     7.269447 A     15.137562 A
  |    Ba     0     7.181119 A     17.745004 A
  |    Ba     0     7.358861 A     23.220921 A
  |    Ba     0     7.358861 A     24.988196 A
  |    Ba     0     7.449375 A     26.240486 A
  |    Ba     0     7.449375 A     26.889973 A
  |    Ba     0     7.449375 A     27.220720 A
  |    Ba     0     7.449375 A     26.889973 A
  |    Ba     1     1.092870 A      1.092870 A
  |    Ba     1     1.447709 A      1.447709 A
  |    Ba     1     1.697077 A      1.697077 A
  |    Ba     1     2.275743 A      2.275743 A
  |    Ba     1     2.978013 A      2.978013 A
  |    Ba     1     3.756663 A      3.802870 A
  |    Ba     1     5.225788 A      5.225788 A
  |    Ba     1     6.512057 A      6.512057 A
  |    Ba     1     6.922523 A      6.922523 A
  |    Ba     1     7.093864 A      7.093864 A
  |    Ba     1     7.181119 A     11.015789 A
  |    Ba     1     7.269447 A     16.692827 A
  |    Ba     1     7.358861 A     21.578636 A
  |    Ba     1     7.358861 A     23.795670 A
  |    Ba     1     7.358861 A     25.295551 A
  |    Ba     1     7.449375 A     26.240486 A
  |    Ba     1     7.449375 A     26.889973 A
  |    Ba     1     7.449375 A     26.889973 A
  |    Ba     2     1.557890 A      1.557890 A
  |    Ba     2     1.871438 A      1.871438 A
  |    Ba     2     2.509558 A      2.509558 A
  |    Ba     2     3.365263 A      3.365263 A
  |    Ba     2     4.915929 A      4.915929 A
  |    Ba     2     6.125929 A      6.125929 A
  |    Ba     2     6.922523 A      6.922523 A
  |    Ba     2     7.093864 A      7.093864 A
  |    Ba     2     7.269447 A      9.282954 A
  |    Ba     2     7.358861 A     19.568162 A
  |    Ba     2     7.358861 A     23.220921 A
  |    Ba     2     7.449375 A     23.506539 A
  |    Ba     2     7.449375 A     25.606687 A
  |    Ba     2     7.449375 A     26.563244 A
  |    Ba     2     7.449375 A     26.889973 A
  |    Ba     3     1.312826 A      1.312826 A
  |    Ba     3     1.917758 A      1.917758 A
  |    Ba     3     2.733770 A      2.733770 A
  |    Ba     3     4.245166 A      4.245166 A
  |    Ba     3     5.977966 A     50.160489 A
  |    Ba     3     6.755320 A      6.755320 A
  |    Ba     3     7.007670 A      7.007670 A
  |    Ba     3     7.093864 A      7.093864 A
  |    Ba     3     7.181119 A     10.749719 A
  |    Ba     3     7.269447 A     14.239991 A
  |    Ba     3     7.269447 A     18.407882 A
  |    Ba     3     7.269447 A     23.220921 A
  |    Ba     3     7.358861 A     24.684575 A
  |    Ba     3     7.358861 A     25.921649 A
  |    Ba     3     7.358861 A     26.563244 A
  |    Ba     3     7.358861 A     27.220720 A
  |    Ba     4     2.540425 A      2.540425 A
  |    Ba     4     2.635325 A      2.635325 A
  |    Ba     4     4.245166 A      4.245166 A
  |    Ba     4     5.692676 A      5.692676 A
  |    Ba     4     6.432931 A      6.432931 A
  |    Ba     4     6.673239 A      6.673239 A
  |    Ba     4     6.838410 A      6.838410 A
  |    Ba     4     6.922523 A     13.560408 A
  |    Ba     4     7.007670 A     20.052500 A
  |    Ba     4     7.093864 A     23.506539 A
  |    Ba     4     7.093864 A     24.988196 A
  |    Ba     4     7.181119 A     26.240486 A
  |    Ba     4     7.181119 A     26.889973 A
  |    Ba     5     4.193585 A      4.193585 A
  |    Ba     5     6.201278 A      6.201278 A
  |    Ba     5     6.512057 A      6.512057 A
  |    Ba     5     6.592155 A      6.592155 A
  |    Ba     5     6.838410 A      8.114926 A
  |    Ba     5     7.007670 A     16.898149 A
  |    Ba     5     7.093864 A     22.660055 A
  |    Ba     5     7.093864 A     24.088357 A
  |    Ba     5     7.093864 A     25.295551 A
  |    Ba     5     7.181119 A     26.240486 A
  |    Ba     6     6.673239 A      6.673239 A
  |    Ba     6     7.007670 A      8.016325 A
  |    Ba     6     7.093864 A     14.066967 A
  |    Ba     6     7.093864 A     21.057436 A
  |    Ba     6     7.181119 A     23.506539 A
  |    Ba     6     7.093864 A     24.384644 A
  |    Ba     6     7.093864 A     25.295551 A
  |    Ba     7     6.592155 A     20.299146 A
  |    Ba     7     6.592155 A     22.938774 A
  |    Ba     7     6.673239 A     24.384644 A
  |    Ba     8     6.354768 A     22.660055 A
  |    S      0     4.651410 A      4.651410 A
  |    S      0     4.944596 A      6.630597 A
  |    S      0     5.066981 A      6.630597 A
  |    S      0     5.192396 A      6.161652 A
  |    S      0     5.320915 A     15.225837 A
  |    S      0     5.320915 A     21.440751 A
  |    S      0     5.386362 A     23.356335 A
  |    S      0     5.386362 A     24.526844 A
  |    S      0     5.452614 A     25.133916 A
  |    S      0     5.452614 A     25.133916 A
  |    S      1     5.005415 A      5.005415 A
  |    S      1     5.005415 A      5.005415 A
  |    S      1     5.129305 A      6.391826 A
  |    S      1     5.256262 A      9.805019 A
  |    S      1     5.386362 A     16.185548 A
  |    S      1     5.452614 A     21.971438 A
  |    S      1     5.386362 A     23.072542 A
  |    S      1     5.452614 A     24.228829 A
  |    S      1     5.452614 A     25.133916 A
  |    S      1     5.452614 A     25.443063 A
  |    S      2     4.708622 A      4.708622 A
  |    S      2     5.066981 A      5.066981 A
  |    S      2     5.192396 A      7.772716 A
  |    S      2     5.256262 A      8.676728 A
  |    S      2     5.320915 A     12.218413 A
  |    S      2     5.386362 A     19.924367 A
  |    S      2     5.452614 A     22.792198 A
  |    S      2     5.452614 A     24.228829 A
  |    S      2     5.452614 A     25.133916 A
  |    S      2     5.452614 A     25.756013 A
  |    S      3     5.005415 A      5.005415 A
  |    S      3     5.192396 A      5.192396 A
  |    S      3     5.320915 A      6.470445 A
  |    S      3     5.320915 A      7.401774 A
  |    S      3     5.386362 A     12.830742 A
  |    S      3     5.386362 A     15.988884 A
  |    S      3     5.320915 A     21.704473 A
  |    S      3     5.452614 A     23.934435 A
  |    S      3     5.452614 A     25.133916 A
  |    S      3     5.452614 A     25.756013 A
  |    S      4     5.066981 A      5.066981 A
  |    S      4     5.192396 A      5.192396 A
  |    S      4     5.320915 A      7.048535 A
  |    S      4     5.386362 A     15.040835 A
  |    S      4     5.452614 A     21.180234 A
  |    S      4     5.452614 A     23.643618 A
  |    S      4     5.452614 A     23.934435 A
  |    S      4     5.452614 A     24.828524 A
  |    S      5     5.129305 A      5.587574 A
  |    S      5     5.192396 A     14.858080 A
  |    S      5     5.192396 A     20.417522 A
  |    S      5     5.256262 A     22.792198 A
  |    S      5     5.256262 A     24.228829 A
  |    S      6     5.129305 A     14.677546 A
  |    S      6     5.192396 A     19.924367 A
  |    S      6     5.129305 A     21.440751 A
  |    S      6     5.129305 A     23.356335 A
  |    S      7     4.884517 A     20.169437 A
  |    S      7     4.944596 A     22.515260 A
  |    S      8     4.708622 A     20.417522 A

  | Shrink_full_auxil_basis : there are      161  radial auxiliary wave functions
                            accepted and     348 rejected.
  | Shrink_full_auxil_basis : there are totally              231267 partial auxiliary wave functions.
  prodbas_tasks_distribution_pbc not up to date - distributing tasks.
 
  | Number of product basis functions per thread : 11564
  Parallel distribution of product basis not up to date - distributing tasks.
 
  | Number of product basis functions per thread :    52
  | Minimal requirement for computer memory :           0.046 Gbs
          Checking for symmetries
  Found symmetry 1.00 0.00 0.00  0.00 1.00 0.00  0.00 0.00 1.00  around 0.00 0.00 0.00
  Found symmetry 1.00 0.00 0.00  0.00 1.00 0.00  0.00 0.00-1.00  around 0.00 0.00 0.00
  Found symmetry 1.00 0.00 0.00  0.00-1.00 0.00  0.00 0.00 1.00  around 0.00 0.00 0.00
  Found symmetry 1.00 0.00 0.00  0.00-1.00 0.00  0.00 0.00-1.00  around 0.00 0.00 0.00
  Found symmetry-1.00 0.00 0.00  0.00 1.00 0.00  0.00 0.00 1.00  around 0.00 0.00 0.00
  Found symmetry-1.00 0.00 0.00  0.00 1.00 0.00  0.00 0.00-1.00  around 0.00 0.00 0.00
  Found symmetry-1.00 0.00 0.00  0.00-1.00 0.00  0.00 0.00 1.00  around 0.00 0.00 0.00
  Found symmetry-1.00 0.00 0.00  0.00-1.00 0.00  0.00 0.00-1.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00 1.00  1.00 0.00 0.00  0.00 1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00-1.00  1.00 0.00 0.00  0.00 1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00 1.00  1.00 0.00 0.00  0.00-1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00-1.00  1.00 0.00 0.00  0.00-1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00 1.00 -1.00 0.00 0.00  0.00 1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00-1.00 -1.00 0.00 0.00  0.00 1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00 1.00 -1.00 0.00 0.00  0.00-1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00-1.00 -1.00 0.00 0.00  0.00-1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 1.00 0.00  0.00 0.00 1.00  1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 1.00 0.00  0.00 0.00-1.00  1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00-1.00 0.00  0.00 0.00 1.00  1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00-1.00 0.00  0.00 0.00-1.00  1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 1.00 0.00  0.00 0.00 1.00 -1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 1.00 0.00  0.00 0.00-1.00 -1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00-1.00 0.00  0.00 0.00 1.00 -1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00-1.00 0.00  0.00 0.00-1.00 -1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 1.00 0.00  1.00 0.00 0.00  0.00 0.00 1.00  around 0.00 0.00 0.00
  Found symmetry 0.00 1.00 0.00  1.00 0.00 0.00  0.00 0.00-1.00  around 0.00 0.00 0.00
  Found symmetry 0.00-1.00 0.00  1.00 0.00 0.00  0.00 0.00 1.00  around 0.00 0.00 0.00
  Found symmetry 0.00-1.00 0.00  1.00 0.00 0.00  0.00 0.00-1.00  around 0.00 0.00 0.00
  Found symmetry 0.00 1.00 0.00 -1.00 0.00 0.00  0.00 0.00 1.00  around 0.00 0.00 0.00
  Found symmetry 0.00 1.00 0.00 -1.00 0.00 0.00  0.00 0.00-1.00  around 0.00 0.00 0.00
  Found symmetry 0.00-1.00 0.00 -1.00 0.00 0.00  0.00 0.00 1.00  around 0.00 0.00 0.00
  Found symmetry 0.00-1.00 0.00 -1.00 0.00 0.00  0.00 0.00-1.00  around 0.00 0.00 0.00
  Found symmetry 1.00 0.00 0.00  0.00 0.00 1.00  0.00 1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 1.00 0.00 0.00  0.00 0.00-1.00  0.00 1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 1.00 0.00 0.00  0.00 0.00 1.00  0.00-1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 1.00 0.00 0.00  0.00 0.00-1.00  0.00-1.00 0.00  around 0.00 0.00 0.00
  Found symmetry-1.00 0.00 0.00  0.00 0.00 1.00  0.00 1.00 0.00  around 0.00 0.00 0.00
  Found symmetry-1.00 0.00 0.00  0.00 0.00-1.00  0.00 1.00 0.00  around 0.00 0.00 0.00
  Found symmetry-1.00 0.00 0.00  0.00 0.00 1.00  0.00-1.00 0.00  around 0.00 0.00 0.00
  Found symmetry-1.00 0.00 0.00  0.00 0.00-1.00  0.00-1.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00 1.00  0.00 1.00 0.00  1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00-1.00  0.00 1.00 0.00  1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00 1.00  0.00-1.00 0.00  1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00-1.00  0.00-1.00 0.00  1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00 1.00  0.00 1.00 0.00 -1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00-1.00  0.00 1.00 0.00 -1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00 1.00  0.00-1.00 0.00 -1.00 0.00 0.00  around 0.00 0.00 0.00
  Found symmetry 0.00 0.00-1.00  0.00-1.00 0.00 -1.00 0.00 0.00  around 0.00 0.00 0.00
  Found 48 symmetry operations for current configuration
  Irreducible k points #          868
  -----------------------------------------
  --- Initializing Fock matrix calculations
  -----------------------------------------
  screening_threshold (crit_val) =  0.000000100000
  coul_mat_threshold =  0.000000000100
  Trying to make the workload more even by internally splitting atoms into fractions
  Atom:            1  Basis/atom:    60.0000000000000
  Atom:            2  Basis/atom:    39.0000000000000
  -----------------------------------------------------
  Dividing atoms among tasks for exact exchange energy:
  Atom:     1 Weight:   639.00
  Atom:     2 Weight:   639.00
  Atom:     3 Weight:   639.00
  Atom:     4 Weight:   639.00
  Atom:     5 Weight:   386.00
  Atom:     6 Weight:   386.00

  Average weight per task:   166.40

  Number of "big" (above average) atoms  :     6
  Number of "small" (below average) atoms:     0
  All atoms have above average work per task
  Atoms will be divided among tasks to get best load distribution

  Atom division among tasks:
  Atom     1: (initial) task:     0, # of tasks:     4
  Atom     2: (initial) task:     4, # of tasks:     4
  Atom     3: (initial) task:     8, # of tasks:     4
  Atom     4: (initial) task:    12, # of tasks:     4
  Atom     5: (initial) task:    16, # of tasks:     2
  Atom     6: (initial) task:    18, # of tasks:     2

  -----------------------------------------------------
 There are now:            6  "atoms" instead of:            2
       new       old  bas/atom
         1         1        10
         2         1        12
         3         1        18
         4         1        20
         5         2        15
         6         2        24
  Number of super-cells in X Y Z:       6       6       6
  Number of atoms pairs total:         5996
  Atom pair distribution:
  Cell:       -4       0       1 atom pairs:        4
  Cell:       -4       1       0 atom pairs:        4
  Cell:       -4       1       1 atom pairs:       12
  Cell:       -4       1       2 atom pairs:        8
  Cell:       -4       2       1 atom pairs:        8
  Cell:       -3      -2       1 atom pairs:        4
  Cell:       -3      -2       2 atom pairs:        4
  Cell:       -3      -1       0 atom pairs:        8
  Cell:       -3      -1       1 atom pairs:       24
  Cell:       -3      -1       2 atom pairs:       24
  Cell:       -3      -1       3 atom pairs:       16
  Cell:       -3       0      -1 atom pairs:        8
  Cell:       -3       0       0 atom pairs:       24
  Cell:       -3       0       1 atom pairs:       24
  Cell:       -3       0       2 atom pairs:       24
  Cell:       -3       0       3 atom pairs:       16
  Cell:       -3       1      -2 atom pairs:        4
  Cell:       -3       1      -1 atom pairs:       24
  Cell:       -3       1       0 atom pairs:       24
  Cell:       -3       1       1 atom pairs:       28
  Cell:       -3       1       2 atom pairs:       24
  Cell:       -3       1       3 atom pairs:       16
  Cell:       -3       2      -2 atom pairs:        4
  Cell:       -3       2      -1 atom pairs:       24
  Cell:       -3       2       0 atom pairs:       24
  Cell:       -3       2       1 atom pairs:       24
  Cell:       -3       2       2 atom pairs:       20
  Cell:       -3       3      -1 atom pairs:       16
  Cell:       -3       3       0 atom pairs:       16
  Cell:       -3       3       1 atom pairs:       16
  Cell:       -2      -3       1 atom pairs:        4
  Cell:       -2      -3       2 atom pairs:        4
  Cell:       -2      -2      -1 atom pairs:        4
  Cell:       -2      -2       0 atom pairs:        8
  Cell:       -2      -2       1 atom pairs:       24
  Cell:       -2      -2       2 atom pairs:       24
  Cell:       -2      -2       3 atom pairs:       20
  Cell:       -2      -1      -2 atom pairs:        4
  Cell:       -2      -1      -1 atom pairs:       16
  Cell:       -2      -1       0 atom pairs:       24
  Cell:       -2      -1       1 atom pairs:       28
  Cell:       -2      -1       2 atom pairs:       32
  Cell:       -2      -1       3 atom pairs:       24
  Cell:       -2      -1       4 atom pairs:        8
  Cell:       -2       0      -2 atom pairs:        8
  Cell:       -2       0      -1 atom pairs:       24
  Cell:       -2       0       0 atom pairs:       28
  Cell:       -2       0       1 atom pairs:       36
  Cell:       -2       0       2 atom pairs:       36
  Cell:       -2       0       3 atom pairs:       24
  Cell:       -2       1      -3 atom pairs:        4
  Cell:       -2       1      -2 atom pairs:       24
  Cell:       -2       1      -1 atom pairs:       28
  Cell:       -2       1       0 atom pairs:       36
  Cell:       -2       1       1 atom pairs:       36
  Cell:       -2       1       2 atom pairs:       32
  Cell:       -2       1       3 atom pairs:       24
  Cell:       -2       2      -3 atom pairs:        4
  Cell:       -2       2      -2 atom pairs:       24
  Cell:       -2       2      -1 atom pairs:       32
  Cell:       -2       2       0 atom pairs:       36
  Cell:       -2       2       1 atom pairs:       32
  Cell:       -2       2       2 atom pairs:       24
  Cell:       -2       2       3 atom pairs:        4
  Cell:       -2       3      -2 atom pairs:       20
  Cell:       -2       3      -1 atom pairs:       24
  Cell:       -2       3       0 atom pairs:       24
  Cell:       -2       3       1 atom pairs:       24
  Cell:       -2       3       2 atom pairs:        4
  Cell:       -2       4      -1 atom pairs:        8
  Cell:       -1      -3       0 atom pairs:        8
  Cell:       -1      -3       1 atom pairs:       24
  Cell:       -1      -3       2 atom pairs:       24
  Cell:       -1      -3       3 atom pairs:       16
  Cell:       -1      -2      -2 atom pairs:        4
  Cell:       -1      -2      -1 atom pairs:       16
  Cell:       -1      -2       0 atom pairs:       24
  Cell:       -1      -2       1 atom pairs:       28
  Cell:       -1      -2       2 atom pairs:       32
  Cell:       -1      -2       3 atom pairs:       24
  Cell:       -1      -2       4 atom pairs:        8
  Cell:       -1      -1      -2 atom pairs:       16
  Cell:       -1      -1      -1 atom pairs:       28
  Cell:       -1      -1       0 atom pairs:       32
  Cell:       -1      -1       1 atom pairs:       36
  Cell:       -1      -1       2 atom pairs:       36
  Cell:       -1      -1       3 atom pairs:       28
  Cell:       -1      -1       4 atom pairs:       12
  Cell:       -1       0      -3 atom pairs:        8
  Cell:       -1       0      -2 atom pairs:       24
  Cell:       -1       0      -1 atom pairs:       32
  Cell:       -1       0       0 atom pairs:       36
  Cell:       -1       0       1 atom pairs:       36
  Cell:       -1       0       2 atom pairs:       36
  Cell:       -1       0       3 atom pairs:       24
  Cell:       -1       0       4 atom pairs:        4
  Cell:       -1       1      -3 atom pairs:       24
  Cell:       -1       1      -2 atom pairs:       28
  Cell:       -1       1      -1 atom pairs:       36
  Cell:       -1       1       0 atom pairs:       36
  Cell:       -1       1       1 atom pairs:       36
  Cell:       -1       1       2 atom pairs:       28
  Cell:       -1       1       3 atom pairs:       24
  Cell:       -1       2      -3 atom pairs:       24
  Cell:       -1       2      -2 atom pairs:       32
  Cell:       -1       2      -1 atom pairs:       36
  Cell:       -1       2       0 atom pairs:       36
  Cell:       -1       2       1 atom pairs:       28
  Cell:       -1       2       2 atom pairs:       24
  Cell:       -1       2       3 atom pairs:        4
  Cell:       -1       3      -3 atom pairs:       16
  Cell:       -1       3      -2 atom pairs:       24
  Cell:       -1       3      -1 atom pairs:       28
  Cell:       -1       3       0 atom pairs:       24
  Cell:       -1       3       1 atom pairs:       24
  Cell:       -1       3       2 atom pairs:        4
  Cell:       -1       4      -2 atom pairs:        8
  Cell:       -1       4      -1 atom pairs:       12
  Cell:       -1       4       0 atom pairs:        4
  Cell:        0      -4       1 atom pairs:        4
  Cell:        0      -3      -1 atom pairs:        8
  Cell:        0      -3       0 atom pairs:       24
  Cell:        0      -3       1 atom pairs:       24
  Cell:        0      -3       2 atom pairs:       24
  Cell:        0      -3       3 atom pairs:       16
  Cell:        0      -2      -2 atom pairs:        8
  Cell:        0      -2      -1 atom pairs:       24
  Cell:        0      -2       0 atom pairs:       28
  Cell:        0      -2       1 atom pairs:       36
  Cell:        0      -2       2 atom pairs:       36
  Cell:        0      -2       3 atom pairs:       24
  Cell:        0      -1      -3 atom pairs:        8
  Cell:        0      -1      -2 atom pairs:       24
  Cell:        0      -1      -1 atom pairs:       32
  Cell:        0      -1       0 atom pairs:       36
  Cell:        0      -1       1 atom pairs:       36
  Cell:        0      -1       2 atom pairs:       36
  Cell:        0      -1       3 atom pairs:       24
  Cell:        0      -1       4 atom pairs:        4
  Cell:        0       0      -3 atom pairs:       24
  Cell:        0       0      -2 atom pairs:       28
  Cell:        0       0      -1 atom pairs:       36
  Cell:        0       0       0 atom pairs:       36
  Cell:        0       0       1 atom pairs:       36
  Cell:        0       0       2 atom pairs:       28
  Cell:        0       0       3 atom pairs:       24
  Cell:        0       1      -4 atom pairs:        4
  Cell:        0       1      -3 atom pairs:       24
  Cell:        0       1      -2 atom pairs:       36
  Cell:        0       1      -1 atom pairs:       36
  Cell:        0       1       0 atom pairs:       36
  Cell:        0       1       1 atom pairs:       32
  Cell:        0       1       2 atom pairs:       24
  Cell:        0       1       3 atom pairs:        8
  Cell:        0       2      -3 atom pairs:       24
  Cell:        0       2      -2 atom pairs:       36
  Cell:        0       2      -1 atom pairs:       36
  Cell:        0       2       0 atom pairs:       28
  Cell:        0       2       1 atom pairs:       24
  Cell:        0       2       2 atom pairs:        8
  Cell:        0       3      -3 atom pairs:       16
  Cell:        0       3      -2 atom pairs:       24
  Cell:        0       3      -1 atom pairs:       24
  Cell:        0       3       0 atom pairs:       24
  Cell:        0       3       1 atom pairs:        8
  Cell:        0       4      -1 atom pairs:        4
  Cell:        1      -4       0 atom pairs:        4
  Cell:        1      -4       1 atom pairs:       12
  Cell:        1      -4       2 atom pairs:        8
  Cell:        1      -3      -2 atom pairs:        4
  Cell:        1      -3      -1 atom pairs:       24
  Cell:        1      -3       0 atom pairs:       24
  Cell:        1      -3       1 atom pairs:       28
  Cell:        1      -3       2 atom pairs:       24
  Cell:        1      -3       3 atom pairs:       16
  Cell:        1      -2      -3 atom pairs:        4
  Cell:        1      -2      -2 atom pairs:       24
  Cell:        1      -2      -1 atom pairs:       28
  Cell:        1      -2       0 atom pairs:       36
  Cell:        1      -2       1 atom pairs:       36
  Cell:        1      -2       2 atom pairs:       32
  Cell:        1      -2       3 atom pairs:       24
  Cell:        1      -1      -3 atom pairs:       24
  Cell:        1      -1      -2 atom pairs:       28
  Cell:        1      -1      -1 atom pairs:       36
  Cell:        1      -1       0 atom pairs:       36
  Cell:        1      -1       1 atom pairs:       36
  Cell:        1      -1       2 atom pairs:       28
  Cell:        1      -1       3 atom pairs:       24
  Cell:        1       0      -4 atom pairs:        4
  Cell:        1       0      -3 atom pairs:       24
  Cell:        1       0      -2 atom pairs:       36
  Cell:        1       0      -1 atom pairs:       36
  Cell:        1       0       0 atom pairs:       36
  Cell:        1       0       1 atom pairs:       32
  Cell:        1       0       2 atom pairs:       24
  Cell:        1       0       3 atom pairs:        8
  Cell:        1       1      -4 atom pairs:       12
  Cell:        1       1      -3 atom pairs:       28
  Cell:        1       1      -2 atom pairs:       36
  Cell:        1       1      -1 atom pairs:       36
  Cell:        1       1       0 atom pairs:       32
  Cell:        1       1       1 atom pairs:       28
  Cell:        1       1       2 atom pairs:       16
  Cell:        1       2      -4 atom pairs:        8
  Cell:        1       2      -3 atom pairs:       24
  Cell:        1       2      -2 atom pairs:       32
  Cell:        1       2      -1 atom pairs:       28
  Cell:        1       2       0 atom pairs:       24
  Cell:        1       2       1 atom pairs:       16
  Cell:        1       2       2 atom pairs:        4
  Cell:        1       3      -3 atom pairs:       16
  Cell:        1       3      -2 atom pairs:       24
  Cell:        1       3      -1 atom pairs:       24
  Cell:        1       3       0 atom pairs:        8
  Cell:        2      -4       1 atom pairs:        8
  Cell:        2      -3      -2 atom pairs:        4
  Cell:        2      -3      -1 atom pairs:       24
  Cell:        2      -3       0 atom pairs:       24
  Cell:        2      -3       1 atom pairs:       24
  Cell:        2      -3       2 atom pairs:       20
  Cell:        2      -2      -3 atom pairs:        4
  Cell:        2      -2      -2 atom pairs:       24
  Cell:        2      -2      -1 atom pairs:       32
  Cell:        2      -2       0 atom pairs:       36
  Cell:        2      -2       1 atom pairs:       32
  Cell:        2      -2       2 atom pairs:       24
  Cell:        2      -2       3 atom pairs:        4
  Cell:        2      -1      -3 atom pairs:       24
  Cell:        2      -1      -2 atom pairs:       32
  Cell:        2      -1      -1 atom pairs:       36
  Cell:        2      -1       0 atom pairs:       36
  Cell:        2      -1       1 atom pairs:       28
  Cell:        2      -1       2 atom pairs:       24
  Cell:        2      -1       3 atom pairs:        4
  Cell:        2       0      -3 atom pairs:       24
  Cell:        2       0      -2 atom pairs:       36
  Cell:        2       0      -1 atom pairs:       36
  Cell:        2       0       0 atom pairs:       28
  Cell:        2       0       1 atom pairs:       24
  Cell:        2       0       2 atom pairs:        8
  Cell:        2       1      -4 atom pairs:        8
  Cell:        2       1      -3 atom pairs:       24
  Cell:        2       1      -2 atom pairs:       32
  Cell:        2       1      -1 atom pairs:       28
  Cell:        2       1       0 atom pairs:       24
  Cell:        2       1       1 atom pairs:       16
  Cell:        2       1       2 atom pairs:        4
  Cell:        2       2      -3 atom pairs:       20
  Cell:        2       2      -2 atom pairs:       24
  Cell:        2       2      -1 atom pairs:       24
  Cell:        2       2       0 atom pairs:        8
  Cell:        2       2       1 atom pairs:        4
  Cell:        2       3      -2 atom pairs:        4
  Cell:        2       3      -1 atom pairs:        4
  Cell:        3      -3      -1 atom pairs:       16
  Cell:        3      -3       0 atom pairs:       16
  Cell:        3      -3       1 atom pairs:       16
  Cell:        3      -2      -2 atom pairs:       20
  Cell:        3      -2      -1 atom pairs:       24
  Cell:        3      -2       0 atom pairs:       24
  Cell:        3      -2       1 atom pairs:       24
  Cell:        3      -2       2 atom pairs:        4
  Cell:        3      -1      -3 atom pairs:       16
  Cell:        3      -1      -2 atom pairs:       24
  Cell:        3      -1      -1 atom pairs:       28
  Cell:        3      -1       0 atom pairs:       24
  Cell:        3      -1       1 atom pairs:       24
  Cell:        3      -1       2 atom pairs:        4
  Cell:        3       0      -3 atom pairs:       16
  Cell:        3       0      -2 atom pairs:       24
  Cell:        3       0      -1 atom pairs:       24
  Cell:        3       0       0 atom pairs:       24
  Cell:        3       0       1 atom pairs:        8
  Cell:        3       1      -3 atom pairs:       16
  Cell:        3       1      -2 atom pairs:       24
  Cell:        3       1      -1 atom pairs:       24
  Cell:        3       1       0 atom pairs:        8
  Cell:        3       2      -2 atom pairs:        4
  Cell:        3       2      -1 atom pairs:        4
  Cell:        4      -2      -1 atom pairs:        8
  Cell:        4      -1      -2 atom pairs:        8
  Cell:        4      -1      -1 atom pairs:       12
  Cell:        4      -1       0 atom pairs:        4
  Cell:        4       0      -1 atom pairs:        4
 sparsity of pfbvk:   1.000000
  Number of atoms pairs in BvK cells:         5996
  Initializing work distribution for fock matrix calculation
  Task     0 : Coulomb matrix distribution changed.
  Task     1 : Coulomb matrix distribution changed.
  Task     2 : Coulomb matrix distribution changed.
  Task     3 : Coulomb matrix distribution changed.
  Task     4 : Coulomb matrix distribution changed.
  Task     5 : Coulomb matrix distribution changed.
  Task     6 : Coulomb matrix distribution changed.
  Task     7 : Coulomb matrix distribution changed.
  Task     8 : Coulomb matrix distribution changed.
  Task     9 : Coulomb matrix distribution changed.
  Task    10 : Coulomb matrix distribution changed.
  Task    11 : Coulomb matrix distribution changed.
  Task    12 : Coulomb matrix distribution changed.
  Task    13 : Coulomb matrix distribution changed.
  Task    14 : Coulomb matrix distribution changed.
  Task    15 : Coulomb matrix distribution changed.
  Task    16 : Coulomb matrix distribution changed.
  Task    17 : Coulomb matrix distribution changed.
  Task    18 : Coulomb matrix distribution changed.
  Task    19 : Coulomb matrix distribution changed.
  Overall Coulomb matrix distribution changed.
  Coulomb matrix subdivision:
  Task     0 atom     1 has        432 Coulomb matrix cells
  Task      0: my_n_atoms2:      1 my_atom_list:      1
  Task      1: my_n_atoms2:      1 my_atom_list:      1
  Task      2: my_n_atoms2:      1 my_atom_list:      1
  Task      3: my_n_atoms2:      1 my_atom_list:      1
  Task      4: my_n_atoms2:      1 my_atom_list:      2
  Task      5: my_n_atoms2:      1 my_atom_list:      2
  Task      6: my_n_atoms2:      1 my_atom_list:      2
  Task      7: my_n_atoms2:      1 my_atom_list:      2
  Task      8: my_n_atoms2:      1 my_atom_list:      3
  Task      9: my_n_atoms2:      1 my_atom_list:      3
  Task     10: my_n_atoms2:      1 my_atom_list:      3
  Task     11: my_n_atoms2:      1 my_atom_list:      3
  Task     12: my_n_atoms2:      1 my_atom_list:      4
  Task     13: my_n_atoms2:      1 my_atom_list:      4
  Task     14: my_n_atoms2:      1 my_atom_list:      4
  Task     15: my_n_atoms2:      1 my_atom_list:      4
  Task     16: my_n_atoms2:      1 my_atom_list:      5
  Task     17: my_n_atoms2:      1 my_atom_list:      5
  Task     18: my_n_atoms2:      1 my_atom_list:      6
  Task     19: my_n_atoms2:      1 my_atom_list:      6
  Task      0: my_n_atom_pairs:    307
  Task      1: my_n_atom_pairs:    307
  Task      2: my_n_atom_pairs:    307
  Task      3: my_n_atom_pairs:    307
  Task      4: my_n_atom_pairs:    295
  Task      5: my_n_atom_pairs:    295
  Task      6: my_n_atom_pairs:    295
  Task      7: my_n_atom_pairs:    295
  Task      8: my_n_atom_pairs:    265
  Task      9: my_n_atom_pairs:    265
  Task     10: my_n_atom_pairs:    265
  Task     11: my_n_atom_pairs:    265
  Task     12: my_n_atom_pairs:    265
  Task     13: my_n_atom_pairs:    265
  Task     14: my_n_atom_pairs:    265
  Task     15: my_n_atom_pairs:    265
  Task     16: my_n_atom_pairs:    367
  Task     17: my_n_atom_pairs:    367
  Task     18: my_n_atom_pairs:    367
  Task     19: my_n_atom_pairs:    367
  --- Initializing LVL triples, type HSE
  | Storage requirements for basis-basbas products (processor-local):
  |   Species Ba: n_prodsfn:  3305; storage:      103.28 MiB.
  |   Species Zr: n_prodsfn:     0; storage:        0.00 MiB.
  |   Species S: n_prodsfn:  1250; storage:       39.06 MiB.

  --- Initializing Coulomb matrix calculations, type HSE
  Preparing TB like auxiliary 2-center HSE-pot matrix
  SBT integration errors (all should be 'small'):
  large logFT aliasing -> increase N/lnrange
  large SBT aliasing -> decrease lnk0 & increase lnk0+lnrange
  large SBT ringing -> decrease lnr0 & increase lnr0+lnrange
  |            El't  L: logFT-al.   small-k   large-k   small-r   large-r
  | Need to store 33005 splines of   266 points taking      69112 KiB.
  | Spline reduction from  4096 to   266 points by (cutting and)     1 x coarsening gives error:  0.00E+00
  | Maximum value outside interaction range:  7.57E-13
  Finished with initialize_tb_auxmat/lvl_triples, time:        0.936
  Upper limit for memory consumption per node [GB] for Coulomb matrices if no compression occurs:     166.748
  Upper limit for temporary arrays in Coulomb matrix initalization [GB]:      6.00
  --- Calculating Coulomb matrices
  --- Calculating Coulomb matrices
  Max. memory consumption per node for Coulomb matrix [GB]:      5.09
  Time to calculate Coulomb Matrices   :      350.689
   Number of Coulomb matrix elements:
  | Task     0 total:      220166811, > threshold:       12152388, stored:       30445557
  | Task     1 total:      215266959, > threshold:       12285841, stored:       30445370
  | Task     2 total:      282850155, > threshold:       12335603, stored:       30443157
  | Task     3 total:      413512875, > threshold:       12410557, stored:       30441087
  | Task     4 total:      220166811, > threshold:       12152388, stored:       30445557
  | Task     5 total:      215266959, > threshold:       12285841, stored:       30445370
  | Task     6 total:      282850155, > threshold:       12335603, stored:       30443157
  | Task     7 total:      413512875, > threshold:       12410557, stored:       30441087
  | Task     8 total:      220166811, > threshold:       12152388, stored:       30445557
  | Task     9 total:      215266959, > threshold:       12285841, stored:       30445370
  | Task    10 total:      282850155, > threshold:       12335603, stored:       30443157
  | Task    11 total:      413512875, > threshold:       12410557, stored:       30441087
  | Task    12 total:      220166811, > threshold:       12152388, stored:       30445557
  | Task    13 total:      215266959, > threshold:       12285841, stored:       30445370
  | Task    14 total:      282850155, > threshold:       12335603, stored:       30443157
  | Task    15 total:      413512875, > threshold:       12410557, stored:       30441087
  | Task    16 total:      284478140, > threshold:       14009718, stored:       37166964
  | Task    17 total:      399205060, > threshold:       14002452, stored:       37165652
  | Task    18 total:      284478140, > threshold:       14009718, stored:       37166964
  | Task    19 total:      399205060, > threshold:       14002452, stored:       37165652
  --- Done init_fock_matrix_calculations
  Max. memory per node for ovlp3fn matrices:        6.824 GB
  Total memory for ovlp3fn matrices:        6.824 GB
  Size of ovlp3fn for atom   50240       1     639
  --- Calculating OVLP3FN
  --- Done calculating OVLP3FN, time:      364.139
  Compare n_pairs with n_super      40    2197
  --- Done getting norm of OVLP3FN, time:        0.066
  Atomic logSBT for 2-center HSE-pot matrix    :  max(cpu_time)    wall_clock(cpu1)
  | TB initialization                           :        0.562 s           0.564 s
  | TB usage                                    :      133.472 s         133.567 s

  Atomic logSBT for LVL-triples                :  max(cpu_time)    wall_clock(cpu1)
  | Multiplication with kernel                  :        0.554 s           0.537 s
  | Main matrix multiplication                  :      121.505 s         120.831 s
  | Analytic angular integration                :        0.621 s           0.552 s
  | Kernel construction                         :        0.582 s           0.459 s
  | Overall 2-center overlap time               :      136.695 s         136.095 s
  | 3-center preparation multiplications        :        2.099 s           1.987 s
  | 3-center preparation SBTs                   :       19.509 s          19.008 s
  | 3-center combinations                       :      239.666 s         237.124 s
  | Overal 3-center time                        :      261.493 s         258.328 s
  | LVL initialization                          :        0.370 s           0.370 s
  | Whole LVL-triples                           :        0.370 s           0.370 s

  Max. memory consumption per node for Hartree Fock matrix + Pulay mixing [GB]:      1.72
  Blocksize for Fock matrix computation:     4
  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                :      721.376 s         721.441 s
  | Boundary condition initialization           :        0.233 s           0.233 s
  | Integration                                 :        1.486 s           1.485 s
  | Solution of K.-S. eqns.                     :        0.481 s           0.481 s
  | Grid partitioning                           :        0.062 s           0.062 s
  | Preloading free-atom quantities on grid     :        0.169 s           0.170 s
  | Free-atom superposition energy              :        0.018 s           0.018 s
  | Total energy evaluation                     :        0.002 s           0.002 s
  | Product basis setup: Total time             :      718.926 s         718.990 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.692 MB (on task  3)
  |   Maximum:      427.673 MB (on task 14)
  |   Average:      339.305 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      252.692 MB (on task  3 after allocating max_norm_tmp_old)
  |   Maximum:      427.673 MB (on task 14 after allocating max_norm_tmp_old)
  |   Average:      339.305 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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       25.032 s, elapsed       26.367 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.401457E-11

  Time for density update prior                :  max(cpu_time)    wall_clock(cpu1)
  | self-consistency iterative process          :        1.471 s           1.471 s

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

  Date     :  20220509, Time     :  185849.288
------------------------------------------------------------
  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     :      72.0000000000
  | Charge integration error                      :       0.0000000000
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.114195E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.216169E-07
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.114217E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.353 s, elapsed        4.502 s
  | RMS charge density error from multipole expansion :   0.467592E-03
  | Average real-space part of the electrostatic potential :      0.04609471 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.569 s, elapsed       16.584 s
  Max. memory consumption per node for dm_cols [GB]:      0.44
  Max. memory consumption per node for fock_matrix [GB]:      0.26
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Max. allocated memory per node for ovlp3fn_rcv [GB]:      0.81
  Max. allocated memory per node for fock_matrix_row [GB]:      0.11
  Max. memory consumption per node for m_ovlp_fact11 [GB]:      0.01
  Max. memory consumption per node for d_aux_mem [GB]:      0.03
  Max. memory consumption per node for dm_x_o3fn_aux [GB]:      0.65
  Max. allocated memory per node for tmp1/tmp2 [GB]:     20.29
   final impselect vector           4           3          -1           1
   Time for autotuning:    15.3391149248928
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.54540542513132
  atomtime:          1        10       639    377.74
  atomtime:          2        12       639    349.56
  atomtime:          3        18       639    346.81
  atomtime:          4        20       639    277.68
  atomtime:          5        15       386    200.91
  atomtime:          6        24       386    116.74
  Full exact exchange energy:    5923.101671771214 eV.
  Detailed communication and barrier times:
  | Comm    0:        0.001       0.001       0.002       0.626       0.037       0.001       0.000       0.000       0.000       1.472
  | Comm    1:        0.001       0.001       0.002       0.626       0.037       0.001       0.000       0.000       0.000       1.472
  | Comm    2:        0.001       0.001       0.002       0.626       0.037       0.001       0.000       0.000       0.000       1.472
  | Comm    3:        0.001       0.001       0.002       0.626       0.037       0.001       0.000       0.000       0.000       1.472
  | Comm    4:        0.001       0.001       0.002       0.562       0.037       0.001       0.000       0.000       0.000       1.424
  | Comm    5:        0.001       0.001       0.002       0.562       0.037       0.001       0.000       0.000       0.000       1.424
  | Comm    6:        0.001       0.001       0.002       0.562       0.037       0.001       0.000       0.000       0.000       1.424
  | Comm    7:        0.001       0.001       0.002       0.562       0.037       0.001       0.000       0.000       0.000       1.424
  | Comm    8:        0.001       0.001       0.002       0.815       0.037       0.001       0.000       0.000       0.000       1.823
  | Comm    9:        0.001       0.001       0.002       0.815       0.037       0.001       0.000       0.000       0.000       1.823
  | Comm   10:        0.001       0.001       0.002       0.815       0.037       0.001       0.000       0.000       0.000       1.823
  | Comm   11:        0.001       0.001       0.002       0.815       0.037       0.001       0.000       0.000       0.000       1.823
  | Comm   12:        0.001       0.001       0.002       0.781       0.037       0.001       0.000       0.000       0.000       1.353
  | Comm   13:        0.001       0.001       0.002       0.781       0.037       0.001       0.000       0.000       0.000       1.353
  | Comm   14:        0.001       0.001       0.002       0.781       0.037       0.001       0.000       0.000       0.000       1.353
  | Comm   15:        0.001       0.001       0.002       0.781       0.037       0.001       0.000       0.000       0.000       1.353
  | Comm   16:        0.001       0.001       0.002       0.340       0.037       0.001       0.000       0.000       0.000       0.583
  | Comm   17:        0.001       0.001       0.002       0.340       0.037       0.001       0.000       0.000       0.000       0.583
  | Comm   18:        0.001       0.001       0.002       0.339       0.037       0.001       0.000       0.000       0.000       0.543
  | Comm   19:        0.001       0.001       0.002       0.339       0.037       0.001       0.000       0.000       0.000       0.543
  | Imbalance    0:        0.014       0.012       0.000       0.241       6.512       0.000       0.145       0.000       0.000       0.000
  | Imbalance    1:        0.022       0.008       0.040       0.143       6.508       0.000       0.145       0.000       0.000       1.297
  | Imbalance    2:        0.022       0.012       0.040       0.672       6.605       0.000       0.142       0.000       0.000       1.192
  | Imbalance    3:        0.022       0.012       0.040       0.005       6.596       0.000       0.141       0.000       0.000       3.372
  | Imbalance    4:        0.012       0.012       0.040       0.140      12.373       0.000       0.132       0.000       0.000       0.000
  | Imbalance    5:        0.022       0.008       0.040       0.003      12.166       0.000       0.126       0.000       0.000       1.553
  | Imbalance    6:        0.022       0.012       0.040       0.749      12.269       0.000       0.115       0.000       0.000       2.309
  | Imbalance    7:        0.022       0.012       0.040       0.746      12.206       0.000       0.115       0.000       0.000       3.847
  | Imbalance    8:        0.009       0.006       0.040       0.790      11.320       0.000       0.104       0.000       0.000       0.026
  | Imbalance    9:        0.021       0.002       0.040       1.605      10.997       0.000       0.092       0.000       0.000       0.098
  | Imbalance   10:        0.021       0.003       0.041       0.127      13.185       0.000       0.069       0.000       0.000       0.856
  | Imbalance   11:        0.021       0.003       0.041       0.028      13.127       0.000       0.074       0.000       0.000       2.264
  | Imbalance   12:        0.003       0.000       0.042       0.250      26.159       0.000       0.032       0.000       0.000       0.000
  | Imbalance   13:        0.020       0.002       0.041       1.232      26.213       0.000       0.026       0.000       0.000       0.963
  | Imbalance   14:        0.020       0.001       0.041       0.075      26.167       0.000       0.033       0.000       0.000       1.503
  | Imbalance   15:        0.020       0.000       0.041       0.052      26.029       0.000       0.023       0.000       0.000       2.265
  | Imbalance   16:        0.011       0.004       0.041       0.000       0.029       0.000       0.065       0.000       0.000       0.007
  | Imbalance   17:        0.022       0.001       0.041       0.294       0.018       0.000       0.061       0.000       0.000       0.099
  | Imbalance   18:        0.001       0.003       0.041       0.091      35.057       0.000       0.021       0.000       0.000       0.411
  | Imbalance   19:        0.020       0.001       0.049       0.015      35.003       0.000       0.016       0.000       0.000       0.000
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:        8.527      56.315       5.030       6.465       2.139       6.925       2.065      87.466
  | Times    1:        8.626      55.391       4.660       6.468       2.139       8.163       1.952      87.400
  | Times    2:        8.097      55.406       4.748       6.364       2.139       8.686       1.960      87.400
  | Times    3:        8.765      52.932       5.044       6.372       2.139      10.189       1.960      87.400
  | Times    4:        9.840      48.534       3.841       8.460       2.027      12.709       2.090      87.502
  | Times    5:        9.978      46.951       3.864       8.676       2.027      13.917       1.994      87.407
  | Times    6:        9.232      46.006       4.052       8.559       2.027      15.516       2.015      87.407
  | Times    7:        9.235      44.178       4.346       8.629       2.027      16.987       2.006      87.407
  | Times    8:       10.798      45.814       4.102       9.634       2.680      12.295       2.186      87.509
  | Times    9:        9.983      45.723       4.118       9.966       2.680      12.854       2.085      87.409
  | Times   10:       11.461      44.804       4.253       7.783       2.680      14.303       2.126      87.409
  | Times   11:       11.559      43.020       4.634       7.841       2.680      15.559       2.116      87.409
  | Times   12:       11.569      34.750       3.252       6.978       2.175      26.487       2.352      87.564
  | Times   13:       10.587      33.798       3.244       6.930       2.175      28.497       2.188      87.420
  | Times   14:       11.745      33.198       3.301       6.973       2.175      27.840       2.185      87.417
  | Times   15:       11.766      32.334       3.403       7.133       2.175      28.430       2.180      87.420
  | Times   16:        7.827      65.070       6.367       5.051       0.964       0.156       2.046      87.481
  | Times   17:        7.534      64.786       6.559       5.064       0.964       0.535       1.947      87.389
  | Times   18:       10.586      28.712       4.124       5.402       0.924      35.626       2.198      87.570
  | Times   19:       10.662      29.087       4.161       5.458       0.923      35.104       1.999      87.394
  | Times  sum:      198.376     906.809      87.103     144.205      39.859     330.780      41.648    1748.780

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.352       0.000       0.006       0.017       0.084       0.003       0.038       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.204       0.000       0.156       0.873       0.042       0.081       0.014       0.002

  Times            Block Sum    Expected
  | Times    0:        1.872       2.065
 Time for Fock matrix mixing  9.199830889701843E-002

  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 chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.50432837 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       -1432.846504       -38989.73714
      2       2.00000        -219.768742        -5980.21174
      3       2.00000        -196.856298        -5356.73241
      4       2.00000        -196.856298        -5356.73241
      5       2.00000        -196.856298        -5356.73241
      6       2.00000         -89.708232        -2441.08519
      7       2.00000         -46.518925        -1265.84435
      8       2.00000         -39.199816        -1066.68126
      9       2.00000         -39.199816        -1066.68126
     10       2.00000         -39.199816        -1066.68126
     11       2.00000         -28.608090         -778.46574
     12       2.00000         -28.608090         -778.46573
     13       2.00000         -28.608039         -778.46434
     14       2.00000         -28.608039         -778.46434
     15       2.00000         -28.608039         -778.46434
     16       2.00000          -9.290023         -252.79439
     17       2.00000          -8.153829         -221.87697
     18       2.00000          -6.911185         -188.06292
     19       2.00000          -6.911185         -188.06292
     20       2.00000          -6.911185         -188.06292
     21       2.00000          -6.038052         -164.30376
     22       2.00000          -6.038052         -164.30376
     23       2.00000          -6.038052         -164.30376
     24       2.00000          -3.434629          -93.46102
     25       2.00000          -3.434629          -93.46102
     26       2.00000          -3.434481          -93.45698
     27       2.00000          -3.434481          -93.45698
     28       2.00000          -3.434481          -93.45698
     29       2.00000          -1.336302          -36.36263
     30       2.00000          -0.810233          -22.04755
     31       2.00000          -0.750080          -20.41072
     32       2.00000          -0.750080          -20.41072
     33       2.00000          -0.750080          -20.41072
     34       2.00000          -0.382234          -10.40112
     35       2.00000          -0.382234          -10.40112
     36       2.00000          -0.382234          -10.40112
     37       0.00000          -0.170192           -4.63117
     38       0.00000          -0.152351           -4.14568
     39       0.00000          -0.152351           -4.14568
     40       0.00000          -0.152351           -4.14568
     41       0.00000          -0.120142           -3.26922
     42       0.00000          -0.120142           -3.26922
     43       0.00000           0.024995            0.68015
     44       0.00000           0.150053            4.08315
     45       0.00000           0.150053            4.08315

  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    -10.40111824 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    -6.11843447 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:      79 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      4.28268377 eV between HOMO at k-point 1 and LUMO at k-point 79
  | This appears to be an indirect band gap.
  | Smallest direct gap :      4.31079050 eV for k_point 871 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            :       -5438.29062881 Ha     -147983.41732322 eV
  | XC energy correction          :        -116.16047477 Ha       -3160.88734257 eV
  | XC potential correction       :         221.75377425 Ha        6034.22721535 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.03135869 Ha          -0.85331326 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.14575651 Ha     -236035.51538945 eV
  | Total energy, T -> 0          :       -8674.14575651 Ha     -236035.51538945 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.14575651 Ha     -236035.51538945 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.29089911 Ha      248747.18148213 eV
  | Electrostatic energy          :      -17590.43252894 Ha     -478660.02306618 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00012202 Ha           0.00332036 eV
  | Sum of eigenvalues per atom                           :      -73991.70866161 eV
  | Total energy (T->0) per atom                          :     -118017.75769472 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.75769472 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       25.086 s, elapsed       26.461 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.398615E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1140E+00
  | Change of sum of eigenvalues  : -0.1015E+04 eV
  | Change of total energy        : -0.2523E+01 eV


------------------------------------------------------------
  End self-consistency iteration #     1       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :      106.176 s         106.212 s
  | Charge density update                       :        1.476 s           1.475 s
  | Density mixing                              :        0.000 s           0.001 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.229 s           0.229 s
  | Integration                                 :        0.839 s           0.839 s
  | Fock matrix evaluation                      :      103.208 s         103.244 s
  | Solution of K.-S. eqns.                     :        0.420 s           0.420 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.692 MB (on task  3)
  |   Maximum:      427.673 MB (on task 14)
  |   Average:      339.305 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.964 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.042 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  190035.501
------------------------------------------------------------
  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     :      72.0000000000
  | Charge integration error                      :      -0.0000000000
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.148779E-12
  | Sum of charges compensated after spline to logarithmic grids =  -0.663982E-07
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.149148E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.729 s, elapsed        4.874 s
  | RMS charge density error from multipole expansion :   0.168570E-02
  | Average real-space part of the electrostatic potential :     -0.16567852 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.571 s, elapsed       16.583 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12545081228018
  atomtime:          1        10       639    334.85
  atomtime:          2        12       639    306.35
  atomtime:          3        18       639    290.05
  atomtime:          4        20       639    236.60
  atomtime:          5        15       386    169.23
  atomtime:          6        24       386    102.29
  Full exact exchange energy:    5924.055788557726 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:        9.842      58.805       5.083       6.920       2.243       1.730       2.068      86.692
  | Times    1:       10.097      57.725       4.854       6.885       2.243       2.826       1.996      86.626
  | Times    2:        9.581      57.745       4.977       6.802       2.243       3.324       1.952      86.626
  | Times    3:       10.140      55.371       5.392       6.819       2.243       4.660       2.001      86.626
  | Times    4:       11.420      49.466       4.096       8.567       2.164       8.972       2.042      86.727
  | Times    5:       11.610      47.827       4.083       8.843       2.164      10.102       2.002      86.632
  | Times    6:       10.493      46.966       4.060       8.732       2.164      12.240       1.977      86.632
  | Times    7:       10.929      45.213       4.160       8.768       2.164      13.430       1.969      86.632
  | Times    8:       12.595      43.608       4.088       9.133       2.692      12.408       2.210      86.735
  | Times    9:       11.551      43.300       4.121       9.473       2.692      13.384       2.113      86.634
  | Times   10:       13.085      42.339       4.089       7.485       2.692      14.812       2.131      86.634
  | Times   11:       13.069      40.488       4.370       7.542       2.692      16.390       2.084      86.634
  | Times   12:       13.398      33.209       3.134       6.599       2.128      26.014       2.311      86.792
  | Times   13:       12.071      32.232       3.110       6.516       2.128      28.391       2.197      86.646
  | Times   14:       13.390      31.574       3.177       6.609       2.128      27.624       2.140      86.643
  | Times   15:       13.322      30.759       3.251       6.750       2.128      28.259       2.177      86.646
  | Times   16:        8.992      62.971       6.231       5.000       0.980       0.537       2.005      86.715
  | Times   17:        8.618      62.751       6.400       5.002       0.980       0.967       1.903      86.622
  | Times   18:       12.240      27.728       4.045       5.398       0.946      34.277       2.170      86.805
  | Times   19:       12.124      27.995       4.063       5.485       0.946      34.049       1.970      86.632
  | Times  sum:      228.568     898.073      86.784     143.327      40.762     294.397      41.418    1733.329

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.334       0.000       0.006       0.017       0.091       0.004       0.046       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.204       0.000       0.188       0.843       0.041       0.073       0.015       0.002

  Times            Block Sum    Expected
  | Times    0:        1.866       2.068
 Time for Fock matrix mixing  0.113669885322452     

  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 chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.46853018 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    -11.04824860 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:     871 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.08262900 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:      79 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      4.96561960 eV between HOMO at k-point 871 and LUMO at k-point 79
  | This appears to be an indirect band gap.
  | Smallest direct gap :      4.96561997 eV for k_point 871 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.

  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 .

  Total energy components:
  | Sum of eigenvalues            :       -5438.44270338 Ha     -147987.55548293 eV
  | XC energy correction          :        -116.11858626 Ha       -3159.74749820 eV
  | XC potential correction       :         221.70838125 Ha        6032.99200911 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :           0.10349571 Ha           2.81626143 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.16648118 Ha     -236036.07933634 eV
  | Total energy, T -> 0          :       -8674.16648118 Ha     -236036.07933634 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.16648118 Ha     -236036.07933634 eV

  Derived energy quantities:
  | Kinetic energy                :        9140.98103629 Ha      248738.74968573 eV
  | Electrostatic energy          :      -17590.17124181 Ha     -478652.91308178 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00045322 Ha          -0.01233264 eV
  | Sum of eigenvalues per atom                           :      -73993.77774146 eV
  | Total energy (T->0) per atom                          :     -118018.03966817 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118018.03966817 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       25.074 s, elapsed       26.442 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.392931E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1184E+00
  | Change of sum of eigenvalues  : -0.4138E+01 eV
  | Change of total energy        : -0.5639E+00 eV


------------------------------------------------------------
  End self-consistency iteration #     2       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       90.096 s          90.107 s
  | Charge density update                       :        1.475 s           1.475 s
  | Density mixing                              :        0.000 s           0.000 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.248 s           0.247 s
  | Integration                                 :        0.838 s           0.838 s
  | Fock matrix evaluation                      :       87.111 s          87.123 s
  | Solution of K.-S. eqns.                     :        0.418 s           0.418 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.692 MB (on task  3)
  |   Maximum:      427.673 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  190205.608
------------------------------------------------------------
  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     :      72.0000000001
  | 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 =  -0.102425E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.173765E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.102917E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.102 s, elapsed        5.253 s
  | RMS charge density error from multipole expansion :   0.444988E-02
  | Average real-space part of the electrostatic potential :      0.39792863 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.567 s, elapsed       16.595 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12174720317125
  atomtime:          1        10       639    332.76
  atomtime:          2        12       639    302.47
  atomtime:          3        18       639    276.41
  atomtime:          4        20       639    227.66
  atomtime:          5        15       386    163.35
  atomtime:          6        24       386    100.10
  Full exact exchange energy:    5925.908098615315 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:        9.582      58.734       4.921       6.895       2.231       0.656       2.094      85.113
  | Times    1:        9.842      57.494       4.819       6.865       2.231       1.770       2.025      85.047
  | Times    2:        9.385      57.517       4.943       6.789       2.231       2.193       1.989      85.047
  | Times    3:        9.876      55.214       5.279       6.804       2.231       3.617       2.027      85.047
  | Times    4:       11.122      49.032       4.171       8.201       2.173       8.388       2.060      85.148
  | Times    5:       11.328      47.426       4.156       8.520       2.173       9.437       2.013      85.053
  | Times    6:       10.165      46.577       4.198       8.423       2.173      11.519       1.996      85.053
  | Times    7:       10.653      44.787       4.237       8.427       2.173      12.782       1.994      85.053
  | Times    8:       12.330      41.185       3.985       8.463       2.711      14.256       2.227      85.156
  | Times    9:       11.262      40.695       4.070       8.776       2.711      15.412       2.129      85.055
  | Times   10:       12.719      39.824       3.929       7.153       2.711      16.568       2.151      85.055
  | Times   11:       12.661      37.913       4.192       7.207       2.711      18.274       2.098      85.055
  | Times   12:       13.118      31.745       3.013       6.278       2.103      26.627       2.329      85.213
  | Times   13:       11.774      30.789       2.993       6.202       2.103      29.001       2.206      85.068
  | Times   14:       13.070      30.147       3.076       6.318       2.103      28.195       2.155      85.064
  | Times   15:       12.944      29.259       3.116       6.433       2.103      29.015       2.198      85.068
  | Times   16:        8.762      60.580       6.081       4.863       0.954       1.867       2.030      85.136
  | Times   17:        8.410      60.282       6.283       4.867       0.954       2.316       1.932      85.044
  | Times   18:       11.929      27.131       4.014       5.346       0.943      33.659       2.204      85.226
  | Times   19:       11.781      27.321       4.014       5.431       0.943      33.554       2.008      85.052
  | Times  sum:      222.714     873.654      85.490     138.259      40.665     299.106      41.866    1701.754

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.334       0.000       0.006       0.017       0.089       0.004       0.046       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.205       0.000       0.188       0.866       0.042       0.073       0.015       0.002

  Times            Block Sum    Expected
  | Times    0:        1.889       2.094
 Time for Fock matrix mixing  0.128241607919335     

  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 :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.54752079 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     -9.41165088 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    -6.16160464 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:      79 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.25004624 eV between HOMO at k-point 1 and LUMO at k-point 79
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.33898768 eV for k_point 79 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            :       -5437.99412096 Ha     -147975.34893423 eV
  | XC energy correction          :        -116.23128445 Ha       -3162.81417201 eV
  | XC potential correction       :         221.82547239 Ha        6036.17822116 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.32104197 Ha          -8.73599642 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.13804348 Ha     -236035.30550726 eV
  | Total energy, T -> 0          :       -8674.13804348 Ha     -236035.30550726 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.13804348 Ha     -236035.30550726 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.65220973 Ha      248757.01324423 eV
  | Electrostatic energy          :      -17590.74637235 Ha     -478668.56317999 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00109972 Ha           0.02992478 eV
  | Sum of eigenvalues per atom                           :      -73987.67446712 eV
  | Total energy (T->0) per atom                          :     -118017.65275363 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.65275363 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       25.082 s, elapsed       26.462 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.384404E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1790E+00
  | Change of sum of eigenvalues  :  0.1221E+02 eV
  | Change of total energy        :  0.7738E+00 eV


------------------------------------------------------------
  End self-consistency iteration #     3       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       88.555 s          88.567 s
  | Charge density update                       :        1.476 s           1.476 s
  | Density mixing                              :        0.000 s           0.000 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.267 s           0.266 s
  | Integration                                 :        0.842 s           0.843 s
  | Fock matrix evaluation                      :       85.543 s          85.555 s
  | Solution of K.-S. eqns.                     :        0.422 s           0.421 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.692 MB (on task  3)
  |   Maximum:      427.673 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  190334.175
------------------------------------------------------------
  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     :      72.0000000001
  | 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 =  -0.733751E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.270191E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.734242E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.240 s, elapsed        5.395 s
  | RMS charge density error from multipole expansion :   0.684453E-02
  | Average real-space part of the electrostatic potential :      0.47989031 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.608 s, elapsed       16.593 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12419530004263
  atomtime:          1        10       639    342.17
  atomtime:          2        12       639    315.46
  atomtime:          3        18       639    316.76
  atomtime:          4        20       639    254.56
  atomtime:          5        15       386    179.96
  atomtime:          6        24       386    108.02
  Full exact exchange energy:    5921.085446069392 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:       10.443      59.533       5.297       7.148       2.293       4.907       2.088      91.709
  | Times    1:       10.695      58.614       4.922       7.121       2.293       5.982       2.016      91.643
  | Times    2:       10.140      58.624       5.033       7.027       2.293       6.547       1.980      91.643
  | Times    3:       10.751      56.317       5.415       7.057       2.293       7.793       2.017      91.643
  | Times    4:       12.119      50.695       3.950       9.155       2.131      11.606       2.089      91.744
  | Times    5:       12.237      49.088       4.041       9.413       2.131      12.699       2.040      91.649
  | Times    6:       11.225      48.165       4.240       9.307       2.131      14.569       2.013      91.649
  | Times    7:       11.555      46.442       4.506       9.319       2.131      15.681       2.015      91.649
  | Times    8:       13.304      48.171       4.324       9.920       2.887      10.914       2.232      91.751
  | Times    9:       12.300      48.171       4.320      10.220       2.887      11.616       2.137      91.651
  | Times   10:       13.931      47.174       4.391       8.107       2.887      12.985       2.176      91.651
  | Times   11:       14.061      45.448       4.771       8.153       2.887      14.210       2.123      91.652
  | Times   12:       14.191      35.882       3.314       7.208       2.228      26.630       2.357      91.809
  | Times   13:       12.858      34.948       3.307       7.173       2.228      28.912       2.238      91.664
  | Times   14:       14.263      34.364       3.375       7.203       2.228      28.038       2.189      91.660
  | Times   15:       14.314      33.525       3.472       7.362       2.228      28.531       2.232      91.664
  | Times   16:        9.528      67.206       6.587       5.216       1.000       0.155       2.042      91.732
  | Times   17:        9.175      66.936       6.767       5.220       1.000       0.600       1.942      91.640
  | Times   18:       12.942      29.311       4.215       5.629       0.961      36.552       2.212      91.822
  | Times   19:       12.878      29.743       4.231       5.682       0.961      36.138       2.015      91.649
  | Times  sum:      242.910     948.356      90.478     152.640      42.074     315.065      42.153    1833.675

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.334       0.000       0.006       0.017       0.089       0.004       0.047       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.204       0.000       0.192       0.867       0.042       0.073       0.015       0.002

  Times            Block Sum    Expected
  | Times    0:        1.893       2.088
 Time for Fock matrix mixing  0.142326414585114     

  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 :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.51922829 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     -9.44961852 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    -6.13333525 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.31628327 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.39889910 eV for k_point 937 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            :       -5437.69216185 Ha     -147967.13220883 eV
  | XC energy correction          :        -116.23662192 Ha       -3162.95941200 eV
  | XC potential correction       :         221.81717889 Ha        6035.95254349 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.59865705 Ha         -16.29028724 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.12733043 Ha     -236035.01399033 eV
  | Total energy, T -> 0          :       -8674.12733043 Ha     -236035.01399033 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.12733043 Ha     -236035.01399033 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.37377778 Ha      248749.43672538 eV
  | Electrostatic energy          :      -17590.47483446 Ha     -478661.17425813 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00160495 Ha           0.04367279 eV
  | Sum of eigenvalues per atom                           :      -73983.56610441 eV
  | Total energy (T->0) per atom                          :     -118017.50699516 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.50699516 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       25.098 s, elapsed       26.449 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.398615E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3748E-01
  | Change of sum of eigenvalues  :  0.8217E+01 eV
  | Change of total energy        :  0.2915E+00 eV


------------------------------------------------------------
  End self-consistency iteration #     4       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       95.183 s          95.193 s
  | Charge density update                       :        1.475 s           1.475 s
  | Density mixing                              :        0.001 s           0.000 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        0.274 s           0.274 s
  | Integration                                 :        0.838 s           0.838 s
  | Fock matrix evaluation                      :       92.170 s          92.181 s
  | Solution of K.-S. eqns.                     :        0.420 s           0.420 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.693 MB (on task  3)
  |   Maximum:      427.673 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  190509.368
------------------------------------------------------------
  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     :      72.0000000000
  | Charge integration error                      :       0.0000000000
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.131106E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.309355E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.129925E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.293 s, elapsed        5.444 s
  | RMS charge density error from multipole expansion :   0.790152E-02
  | Average real-space part of the electrostatic potential :      0.54780446 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.567 s, elapsed       16.578 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12816836684942
  atomtime:          1        10       639    344.31
  atomtime:          2        12       639    319.11
  atomtime:          3        18       639    315.88
  atomtime:          4        20       639    254.27
  atomtime:          5        15       386    179.48
  atomtime:          6        24       386    109.09
  Full exact exchange energy:    5921.159712364357 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:       10.507      59.938       5.322       7.213       2.309       4.102       2.072      91.463
  | Times    1:       10.758      59.012       4.987       7.162       2.305       5.171       2.002      91.397
  | Times    2:       10.213      58.995       5.064       7.064       2.309       5.791       1.961      91.397
  | Times    3:       10.801      56.792       5.474       7.091       2.309       6.920       2.010      91.397
  | Times    4:       12.184      51.342       4.058       9.184       2.167      10.480       2.083      91.498
  | Times    5:       12.335      49.761       4.090       9.439       2.167      11.585       2.027      91.403
  | Times    6:       11.272      48.830       4.187       9.325       2.167      13.619       2.004      91.403
  | Times    7:       11.609      47.158       4.474       9.338       2.167      14.655       2.002      91.403
  | Times    8:       13.440      47.919       4.300      10.020       2.833      10.767       2.232      91.513
  | Times    9:       12.374      47.922       4.299      10.344       2.833      11.507       2.126      91.405
  | Times   10:       14.023      46.896       4.368       8.054       2.833      13.062       2.170      91.405
  | Times   11:       14.118      45.224       4.724       8.111       2.833      14.281       2.113      91.405
  | Times   12:       14.309      35.765       3.327       7.167       2.223      26.420       2.350      91.563
  | Times   13:       12.920      34.849       3.305       7.138       2.223      28.753       2.230      91.418
  | Times   14:       14.354      34.254       3.366       7.158       2.223      27.887       2.172      91.414
  | Times   15:       14.368      33.440       3.461       7.323       2.223      28.386       2.216      91.418
  | Times   16:        9.575      66.968       6.537       5.218       0.999       0.160       2.028      91.486
  | Times   17:        9.225      66.640       6.734       5.225       0.999       0.641       1.929      91.394
  | Times   18:       13.006      29.792       4.244       5.646       0.974      35.711       2.203      91.576
  | Times   19:       12.966      30.139       4.271       5.669       0.974      35.380       2.004      91.403
  | Times  sum:      244.357     951.635      90.592     152.890      42.074     305.280      41.933    1828.760

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.334       0.000       0.006       0.017       0.091       0.004       0.046       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.204       0.000       0.192       0.853       0.041       0.073       0.015       0.002

  Times            Block Sum    Expected
  | Times    0:        1.881       2.072
 Time for Fock matrix mixing  0.157013695687056     

  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 :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.51487637 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     -9.29773268 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    -6.12896294 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.16876974 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.26121366 eV for k_point 937 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            :       -5437.64459781 Ha     -147965.83792544 eV
  | XC energy correction          :        -116.24916380 Ha       -3163.30069408 eV
  | XC potential correction       :         221.82770033 Ha        6036.23884651 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.64298874 Ha         -17.49661370 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.12611852 Ha     -236034.98101246 eV
  | Total energy, T -> 0          :       -8674.12611852 Ha     -236034.98101246 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.12611852 Ha     -236034.98101246 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.36952089 Ha      248749.32088950 eV
  | Electrostatic energy          :      -17590.46544952 Ha     -478660.91888075 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00184055 Ha           0.05008404 eV
  | Sum of eigenvalues per atom                           :      -73982.91896272 eV
  | Total energy (T->0) per atom                          :     -118017.49050623 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.49050623 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       25.081 s, elapsed       26.465 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.384404E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3644E-01
  | Change of sum of eigenvalues  :  0.1294E+01 eV
  | Change of total energy        :  0.3298E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     5       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       94.951 s          94.961 s
  | Charge density update                       :        1.476 s           1.476 s
  | Density mixing                              :        0.001 s           0.000 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.276 s           0.276 s
  | Integration                                 :        0.838 s           0.838 s
  | Fock matrix evaluation                      :       91.938 s          91.949 s
  | Solution of K.-S. eqns.                     :        0.417 s           0.417 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.693 MB (on task  3)
  |   Maximum:      427.673 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  190644.330
------------------------------------------------------------
  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     :      72.0000000001
  | 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 =  -0.135042E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.312383E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.133861E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.307 s, elapsed        5.460 s
  | RMS charge density error from multipole expansion :   0.815757E-02
  | Average real-space part of the electrostatic potential :      0.55735697 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.577 s, elapsed       16.586 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12651912868023
  atomtime:          1        10       639    346.42
  atomtime:          2        12       639    321.10
  atomtime:          3        18       639    320.47
  atomtime:          4        20       639    257.58
  atomtime:          5        15       386    181.21
  atomtime:          6        24       386    110.25
  Full exact exchange energy:    5920.717494633001 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:       10.652      60.228       5.345       7.251       2.312       4.464       2.085      92.336
  | Times    1:       10.905      59.341       4.969       7.208       2.312       5.523       2.013      92.270
  | Times    2:       10.337      59.332       5.056       7.109       2.312       6.141       1.983      92.270
  | Times    3:       10.968      57.074       5.467       7.135       2.312       7.291       2.024      92.270
  | Times    4:       12.301      51.634       4.044       9.266       2.158      10.878       2.090      92.372
  | Times    5:       12.479      50.061       4.107       9.522       2.158      11.915       2.035      92.276
  | Times    6:       11.426      49.127       4.250       9.416       2.158      13.879       2.021      92.276
  | Times    7:       11.751      47.471       4.537       9.440       2.158      14.901       2.017      92.276
  | Times    8:       13.580      48.694       4.354      10.081       2.858      10.570       2.243      92.379
  | Times    9:       12.532      48.737       4.352      10.394       2.858      11.271       2.135      92.278
  | Times   10:       14.187      47.757       4.412       8.159       2.858      12.722       2.185      92.278
  | Times   11:       14.313      46.022       4.786       8.224       2.858      13.946       2.129      92.279
  | Times   12:       14.464      36.278       3.353       7.261       2.228      26.485       2.368      92.437
  | Times   13:       13.115      35.281       3.339       7.223       2.228      28.859       2.247      92.291
  | Times   14:       14.521      34.706       3.399       7.265       2.228      27.976       2.192      92.287
  | Times   15:       14.573      33.903       3.508       7.431       2.228      28.417       2.232      92.291
  | Times   16:        9.734      67.570       6.603       5.246       1.007       0.161       2.038      92.359
  | Times   17:        9.355      67.242       6.802       5.256       1.007       0.662       1.943      92.267
  | Times   18:       13.165      30.121       4.270       5.681       0.975      36.007       2.229      92.449
  | Times   19:       13.130      30.486       4.301       5.710       0.975      35.657       2.016      92.276
  | Times  sum:      247.489     961.065      91.256     154.276      42.185     307.723      42.225    1846.218

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.333       0.000       0.006       0.017       0.089       0.004       0.047       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.204       0.000       0.192       0.864       0.042       0.073       0.016       0.002

  Times            Block Sum    Expected
  | Times    0:        1.890       2.085
 Time for Fock matrix mixing  0.171030612662435     

  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 :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.51706490 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     -9.25882751 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    -6.13116372 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.12766379 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.22370746 eV for k_point 937 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            :       -5437.74781760 Ha     -147968.64667873 eV
  | XC energy correction          :        -116.25114114 Ha       -3163.35450017 eV
  | XC potential correction       :         221.82885376 Ha        6036.27023275 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.53846716 Ha         -14.65243702 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.12564065 Ha     -236034.96800892 eV
  | Total energy, T -> 0          :       -8674.12564065 Ha     -236034.96800892 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.12564065 Ha     -236034.96800892 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.36398102 Ha      248749.17014193 eV
  | Electrostatic energy          :      -17590.45947957 Ha     -478660.75643023 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00189971 Ha           0.05169382 eV
  | Sum of eigenvalues per atom                           :      -73984.32333936 eV
  | Total energy (T->0) per atom                          :     -118017.48400446 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.48400446 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       25.087 s, elapsed       26.469 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.390089E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2403E-01
  | Change of sum of eigenvalues  : -0.2809E+01 eV
  | Change of total energy        :  0.1300E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     6       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       95.844 s          95.857 s
  | Charge density update                       :        1.480 s           1.481 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.277 s           0.277 s
  | Integration                                 :        0.838 s           0.838 s
  | Fock matrix evaluation                      :       92.826 s          92.838 s
  | Solution of K.-S. eqns.                     :        0.417 s           0.417 s
  | Total energy evaluation                     :        0.002 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.693 MB (on task  3)
  |   Maximum:      427.673 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  190820.187
------------------------------------------------------------
  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     :      72.0000000000
  | Charge integration error                      :       0.0000000000
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.111723E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.310822E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.111575E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.306 s, elapsed        5.460 s
  | RMS charge density error from multipole expansion :   0.817640E-02
  | Average real-space part of the electrostatic potential :      0.55761130 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.558 s, elapsed       16.579 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12645720690489
  atomtime:          1        10       639    347.55
  atomtime:          2        12       639    322.22
  atomtime:          3        18       639    322.78
  atomtime:          4        20       639    258.62
  atomtime:          5        15       386    181.78
  atomtime:          6        24       386    110.64
  Full exact exchange energy:    5920.634797515309 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:       10.714      60.382       5.351       7.276       2.324       4.496       2.095      92.637
  | Times    1:       10.992      59.503       4.975       7.236       2.324       5.509       2.031      92.569
  | Times    2:       10.402      59.458       5.069       7.136       2.324       6.181       1.999      92.569
  | Times    3:       11.041      57.228       5.490       7.166       2.319       7.288       2.037      92.569
  | Times    4:       12.409      51.795       4.051       9.283       2.151      10.877       2.106      92.672
  | Times    5:       12.565      50.220       4.122       9.547       2.151      11.919       2.051      92.575
  | Times    6:       11.521      49.328       4.312       9.434       2.151      13.796       2.033      92.575
  | Times    7:       11.831      47.620       4.584       9.472       2.151      14.895       2.022      92.575
  | Times    8:       13.638      49.077       4.427      10.085       2.883      10.324       2.246      92.680
  | Times    9:       12.613      49.185       4.407      10.400       2.883      10.940       2.149      92.578
  | Times   10:       14.215      48.014       4.435       8.203       2.883      12.635       2.193      92.578
  | Times   11:       14.344      46.328       4.800       8.250       2.883      13.838       2.135      92.578
  | Times   12:       14.533      36.389       3.367       7.302       2.235      26.543       2.366      92.735
  | Times   13:       13.146      35.472       3.349       7.266       2.235      28.868       2.252      92.589
  | Times   14:       14.597      34.898       3.414       7.295       2.235      27.949       2.198      92.587
  | Times   15:       14.631      34.085       3.509       7.456       2.235      28.439       2.235      92.589
  | Times   16:        9.735      67.801       6.629       5.259       1.012       0.170       2.053      92.659
  | Times   17:        9.382      67.511       6.830       5.273       1.012       0.615       1.944      92.566
  | Times   18:       13.297      30.202       4.293       5.697       0.974      36.067       2.218      92.749
  | Times   19:       13.194      30.545       4.304       5.741       0.974      35.794       2.023      92.576
  | Times  sum:      248.799     965.042      91.722     154.778      42.340     307.143      42.384    1852.207

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.334       0.000       0.006       0.017       0.088       0.004       0.046       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.205       0.000       0.192       0.871       0.041       0.075       0.016       0.002

  Times            Block Sum    Expected
  | Times    0:        1.897       2.095
 Time for Fock matrix mixing  0.186156945303082     

  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 :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.51697296 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     -9.25400316 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    -6.13108165 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.12292151 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.21948544 eV for k_point 937 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            :       -5437.75449774 Ha     -147968.82845453 eV
  | XC energy correction          :        -116.25195300 Ha       -3163.37659188 eV
  | XC potential correction       :         221.83018392 Ha        6036.30642845 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.53257559 Ha         -14.49211918 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.12591090 Ha     -236034.97536289 eV
  | Total energy, T -> 0          :       -8674.12591090 Ha     -236034.97536289 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.12591090 Ha     -236034.97536289 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.39765595 Ha      248750.08648348 eV
  | Electrostatic energy          :      -17590.49217839 Ha     -478661.64621037 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00190527 Ha           0.05184499 eV
  | Sum of eigenvalues per atom                           :      -73984.41422726 eV
  | Total energy (T->0) per atom                          :     -118017.48768144 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.48768144 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       25.083 s, elapsed       26.461 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.401457E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1887E-01
  | Change of sum of eigenvalues  : -0.1818E+00 eV
  | Change of total energy        : -0.7354E-02 eV


------------------------------------------------------------
  End self-consistency iteration #     7       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       96.155 s          96.166 s
  | Charge density update                       :        1.476 s           1.476 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.277 s           0.277 s
  | Integration                                 :        0.838 s           0.838 s
  | Fock matrix evaluation                      :       93.142 s          93.153 s
  | Solution of K.-S. eqns.                     :        0.416 s           0.416 s
  | Total energy evaluation                     :        0.002 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.693 MB (on task  3)
  |   Maximum:      427.673 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  190956.353
------------------------------------------------------------
  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     :      72.0000000001
  | 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 =  -0.110493E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.311815E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.110247E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.313 s, elapsed        5.462 s
  | RMS charge density error from multipole expansion :   0.825554E-02
  | Average real-space part of the electrostatic potential :      0.56504485 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.572 s, elapsed       16.597 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12777574360371
  atomtime:          1        10       639    347.02
  atomtime:          2        12       639    320.55
  atomtime:          3        18       639    322.61
  atomtime:          4        20       639    258.62
  atomtime:          5        15       386    181.73
  atomtime:          6        24       386    110.52
  Full exact exchange energy:    5920.624651326122 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:       10.749      60.242       5.388       7.295       2.331       4.503       2.090      92.598
  | Times    1:       10.962      59.323       4.931       7.218       2.331       5.747       2.019      92.531
  | Times    2:       10.352      59.026       5.058       7.068       2.331       6.720       1.975      92.531
  | Times    3:       11.013      57.074       5.469       7.181       2.331       7.430       2.033      92.531
  | Times    4:       12.356      51.567       3.982       9.220       2.162      11.222       2.124      92.633
  | Times    5:       12.535      50.024       4.079       9.389       2.162      12.287       2.061      92.537
  | Times    6:       11.485      49.116       4.258       9.297       2.162      14.185       2.034      92.537
  | Times    7:       11.831      47.509       4.543       9.360       2.162      15.103       2.030      92.537
  | Times    8:       13.620      48.924       4.406       9.981       2.901      10.549       2.259      92.640
  | Times    9:       12.641      49.160       4.424      10.293       2.901      10.961       2.159      92.539
  | Times   10:       14.204      47.982       4.433       8.222       2.901      12.622       2.176      92.539
  | Times   11:       14.366      46.292       4.813       8.248       2.901      13.800       2.120      92.539
  | Times   12:       14.530      36.387       3.367       7.304       2.240      26.508       2.364      92.702
  | Times   13:       13.163      35.446       3.349       7.274       2.240      28.836       2.247      92.557
  | Times   14:       14.580      34.893       3.409       7.296       2.237      27.945       2.192      92.554
  | Times   15:       14.639      34.060       3.510       7.467       2.240      28.408       2.232      92.557
  | Times   16:        9.712      67.789       6.641       5.254       1.013       0.168       2.043      92.620
  | Times   17:        9.386      67.480       6.826       5.273       1.013       0.609       1.941      92.528
  | Times   18:       13.220      30.185       4.281       5.686       0.975      36.153       2.210      92.710
  | Times   19:       13.182      30.544       4.314       5.740       0.975      35.767       2.016      92.537
  | Times  sum:      248.527     963.023      91.482     154.067      42.510     309.524      42.323    1851.457

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.335       0.000       0.006       0.017       0.091       0.004       0.046       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.204       0.000       0.196       0.860       0.040       0.074       0.016       0.002

  Times            Block Sum    Expected
  | Times    0:        1.892       2.090
 Time for Fock matrix mixing  0.200246091932058     

  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 :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.51544358 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     -9.23152674 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    -6.12954760 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.10197913 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.20009009 eV for k_point 937 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            :       -5437.72777552 Ha     -147968.10130597 eV
  | XC energy correction          :        -116.25484203 Ha       -3163.45520658 eV
  | XC potential correction       :         221.83430725 Ha        6036.41862988 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.56132459 Ha         -15.27441932 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.12670339 Ha     -236034.99692775 eV
  | Total energy, T -> 0          :       -8674.12670339 Ha     -236034.99692775 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.12670339 Ha     -236034.99692775 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.46843495 Ha      248752.01247791 eV
  | Electrostatic energy          :      -17590.56028673 Ha     -478663.49953274 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00192518 Ha           0.05238687 eV
  | Sum of eigenvalues per atom                           :      -73984.05065299 eV
  | Total energy (T->0) per atom                          :     -118017.49846388 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.49846388 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       25.070 s, elapsed       26.421 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.395773E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1747E-01
  | Change of sum of eigenvalues  :  0.7271E+00 eV
  | Change of total energy        : -0.2156E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     8       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       96.131 s          96.142 s
  | Charge density update                       :        1.473 s           1.474 s
  | Density mixing                              :        0.001 s           0.000 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        0.277 s           0.277 s
  | Integration                                 :        0.839 s           0.839 s
  | Fock matrix evaluation                      :       93.118 s          93.128 s
  | Solution of K.-S. eqns.                     :        0.417 s           0.417 s
  | Total energy evaluation                     :        0.002 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.693 MB (on task  3)
  |   Maximum:      427.673 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  191132.495
------------------------------------------------------------
  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     :      72.0000000001
  | 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 =  -0.177743E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.313008E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.177546E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.314 s, elapsed        5.467 s
  | RMS charge density error from multipole expansion :   0.836524E-02
  | Average real-space part of the electrostatic potential :      0.57546088 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.569 s, elapsed       16.671 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12581190466881
  atomtime:          1        10       639    347.26
  atomtime:          2        12       639    320.74
  atomtime:          3        18       639    325.66
  atomtime:          4        20       639    259.05
  atomtime:          5        15       386    182.00
  atomtime:          6        24       386    110.57
  Full exact exchange energy:    5920.557040415736 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:       10.718      60.255       5.377       7.351       2.348       4.592       2.091      92.732
  | Times    1:       10.948      59.327       4.918       7.268       2.348       5.831       2.026      92.666
  | Times    2:       10.338      59.046       5.022       7.132       2.348       6.805       1.975      92.666
  | Times    3:       11.004      57.094       5.433       7.233       2.348       7.523       2.032      92.666
  | Times    4:       12.361      51.618       4.007       9.213       2.138      11.299       2.138      92.775
  | Times    5:       12.518      50.026       4.131       9.396       2.138      12.393       2.070      92.672
  | Times    6:       11.477      49.133       4.261       9.293       2.138      14.317       2.053      92.672
  | Times    7:       11.845      47.520       4.568       9.364       2.138      15.195       2.041      92.672
  | Times    8:       13.770      49.695       4.614      10.093       2.927       9.408       2.272      92.778
  | Times    9:       12.618      49.230       4.527      10.221       2.927      10.971       2.180      92.675
  | Times   10:       14.218      48.092       4.449       8.217       2.927      12.594       2.177      92.675
  | Times   11:       14.366      46.394       4.832       8.254       2.927      13.776       2.127      92.675
  | Times   12:       14.535      36.465       3.370       7.308       2.233      26.553       2.366      92.831
  | Times   13:       13.145      35.507       3.359       7.291       2.233      28.898       2.254      92.686
  | Times   14:       14.595      34.951       3.416       7.311       2.233      27.978       2.200      92.684
  | Times   15:       14.648      34.122       3.519       7.472       2.233      28.453       2.239      92.686
  | Times   16:        9.771      67.846       6.660       5.261       1.009       0.165       2.044      92.756
  | Times   17:        9.400      67.509       6.850       5.278       1.009       0.669       1.948      92.663
  | Times   18:       13.206      30.187       4.296       5.695       0.974      36.269       2.218      92.846
  | Times   19:       13.187      30.564       4.311       5.743       0.974      35.873       2.020      92.673
  | Times  sum:      248.669     964.583      91.920     154.395      42.552     309.561      42.470    1854.152

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.336       0.000       0.006       0.017       0.089       0.004       0.047       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.204       0.000       0.195       0.862       0.043       0.073       0.016       0.002

  Times            Block Sum    Expected
  | Times    0:        1.894       2.091
 Time for Fock matrix mixing  0.206582380458713     

  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 :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.51262778 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     -9.19891793 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    -6.12672822 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.07218970 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.17261607 eV for k_point 937 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            :       -5437.71112445 Ha     -147967.64820731 eV
  | XC energy correction          :        -116.25845703 Ha       -3163.55357555 eV
  | XC potential correction       :         221.83964187 Ha        6036.56379219 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.58087342 Ha         -15.80637010 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.12788153 Ha     -236035.02898653 eV
  | Total energy, T -> 0          :       -8674.12788153 Ha     -236035.02898653 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.12788153 Ha     -236035.02898653 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.56062136 Ha      248754.52099777 eV
  | Electrostatic energy          :      -17590.64902427 Ha     -478665.91420406 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00195382 Ha           0.05316606 eV
  | Sum of eigenvalues per atom                           :      -73983.82410365 eV
  | Total energy (T->0) per atom                          :     -118017.51449326 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.51449326 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       25.075 s, elapsed       26.458 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.392931E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1426E-01
  | Change of sum of eigenvalues  :  0.4531E+00 eV
  | Change of total energy        : -0.3206E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     9       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       96.280 s          96.290 s
  | Charge density update                       :        1.475 s           1.474 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.278 s           0.278 s
  | Integration                                 :        0.842 s           0.843 s
  | Fock matrix evaluation                      :       93.261 s          93.271 s
  | Solution of K.-S. eqns.                     :        0.418 s           0.418 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.693 MB (on task  3)
  |   Maximum:      427.674 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  191308.785
------------------------------------------------------------
  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     :      72.0000000003
  | Charge integration error                      :       0.0000000003
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.200521E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.315395E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.200176E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.329 s, elapsed        5.491 s
  | RMS charge density error from multipole expansion :   0.858821E-02
  | Average real-space part of the electrostatic potential :      0.59694041 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.563 s, elapsed       16.589 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12767718732357
  atomtime:          1        10       639    347.37
  atomtime:          2        12       639    320.90
  atomtime:          3        18       639    326.49
  atomtime:          4        20       639    259.35
  atomtime:          5        15       386    182.31
  atomtime:          6        24       386    110.72
  Full exact exchange energy:    5920.469553759981 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:       10.725      60.258       5.390       7.350       2.332       4.744       2.084      92.883
  | Times    1:       10.943      59.349       4.938       7.271       2.332       5.967       2.016      92.816
  | Times    2:       10.357      59.040       5.044       7.129       2.332       6.951       1.963      92.816
  | Times    3:       11.028      57.100       5.413       7.246       2.332       7.672       2.025      92.816
  | Times    4:       12.368      51.602       4.035       9.207       2.146      11.439       2.121      92.918
  | Times    5:       12.547      50.030       4.138       9.390       2.146      12.516       2.055      92.822
  | Times    6:       11.518      49.121       4.289       9.292       2.146      14.419       2.037      92.822
  | Times    7:       11.843      47.526       4.575       9.368       2.146      15.338       2.026      92.822
  | Times    8:       13.804      49.874       4.634      10.084       2.913       9.357       2.262      92.928
  | Times    9:       12.628      49.427       4.565      10.219       2.913      10.906       2.167      92.825
  | Times   10:       14.220      48.261       4.456       8.227       2.913      12.567       2.180      92.824
  | Times   11:       14.377      46.606       4.828       8.270       2.913      13.707       2.123      92.825
  | Times   12:       14.538      36.539       3.375       7.329       2.229      26.615       2.358      92.981
  | Times   13:       13.141      35.621       3.354       7.309       2.229      28.941       2.242      92.837
  | Times   14:       14.580      35.042       3.424       7.339       2.229      28.037       2.182      92.833
  | Times   15:       14.657      34.212       3.524       7.496       2.229      28.494       2.226      92.837
  | Times   16:        9.736      67.998       6.673       5.262       1.025       0.177       2.034      92.906
  | Times   17:        9.382      67.658       6.865       5.298       1.025       0.650       1.934      92.813
  | Times   18:       13.251      30.176       4.286       5.700       0.966      36.413       2.204      92.996
  | Times   19:       13.232      30.583       4.319       5.750       0.966      35.966       2.006      92.822
  | Times  sum:      248.876     966.023      92.124     154.536      42.464     310.875      42.244    1857.142

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.336       0.000       0.006       0.017       0.091       0.004       0.046       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.205       0.000       0.194       0.855       0.039       0.074       0.016       0.002

  Times            Block Sum    Expected
  | Times    0:        1.885       2.084
 Time for Fock matrix mixing  0.206965044140816     

  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 chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.50633739 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     -9.13245865 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    -6.12043171 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.01202694 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.11712451 eV for k_point 79 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            :       -5437.67113991 Ha     -147966.56017274 eV
  | XC energy correction          :        -116.26606151 Ha       -3163.76050412 eV
  | XC potential correction       :         221.85088628 Ha        6036.86976813 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.62712659 Ha         -17.06498286 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.13051024 Ha     -236035.10051735 eV
  | Total energy, T -> 0          :       -8674.13051024 Ha     -236035.10051735 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.13051024 Ha     -236035.10051735 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.75495528 Ha      248759.80909287 eV
  | Electrostatic energy          :      -17590.83621760 Ha     -478671.00799351 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00201194 Ha           0.05474780 eV
  | Sum of eigenvalues per atom                           :      -73983.28008637 eV
  | Total energy (T->0) per atom                          :     -118017.55025867 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.55025867 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       25.097 s, elapsed       26.455 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.390089E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.9674E-02
  | Change of sum of eigenvalues  :  0.1088E+01 eV
  | Change of total energy        : -0.7153E-01 eV


------------------------------------------------------------
  End self-consistency iteration #    10       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       96.432 s          96.443 s
  | Charge density update                       :        1.477 s           1.476 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        0.279 s           0.279 s
  | Integration                                 :        0.838 s           0.838 s
  | Fock matrix evaluation                      :       93.411 s          93.422 s
  | Solution of K.-S. eqns.                     :        0.421 s           0.421 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.693 MB (on task  3)
  |   Maximum:      427.674 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  191445.229
------------------------------------------------------------
  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     :      72.0000000001
  | 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 =  -0.107886E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.315899E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.108132E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.332 s, elapsed        5.496 s
  | RMS charge density error from multipole expansion :   0.859513E-02
  | Average real-space part of the electrostatic potential :      0.59800475 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.564 s, elapsed       16.592 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12618174403906
  atomtime:          1        10       639    347.74
  atomtime:          2        12       639    321.05
  atomtime:          3        18       639    328.38
  atomtime:          4        20       639    260.42
  atomtime:          5        15       386    182.98
  atomtime:          6        24       386    110.77
  Full exact exchange energy:    5920.289773793877 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:       10.744      60.295       5.393       7.372       2.334       4.995       2.084      93.215
  | Times    1:       10.985      59.370       4.913       7.289       2.334       6.240       2.018      93.149
  | Times    2:       10.372      59.126       5.020       7.154       2.334       7.174       1.968      93.149
  | Times    3:       11.037      57.164       5.389       7.265       2.334       7.939       2.022      93.149
  | Times    4:       12.399      51.637       4.049       9.188       2.139      11.722       2.118      93.251
  | Times    5:       12.562      50.036       4.187       9.385       2.139      12.795       2.052      93.155
  | Times    6:       11.529      49.140       4.316       9.271       2.139      14.725       2.035      93.155
  | Times    7:       11.885      47.535       4.600       9.345       2.139      15.627       2.024      93.155
  | Times    8:       13.810      50.185       4.672      10.083       2.917       9.335       2.258      93.261
  | Times    9:       12.664      49.738       4.588      10.211       2.917      10.871       2.168      93.158
  | Times   10:       14.379      48.780       4.489       8.339       2.917      12.080       2.173      93.158
  | Times   11:       14.446      46.877       4.856       8.286       2.917      13.657       2.119      93.158
  | Times   12:       14.554      36.708       3.381       7.366       2.246      26.699       2.362      93.315
  | Times   13:       13.188      35.794       3.372       7.348       2.246      28.975       2.245      93.169
  | Times   14:       14.628      35.241       3.429       7.360       2.246      28.078       2.184      93.166
  | Times   15:       14.690      34.421       3.531       7.536       2.246      28.511       2.235      93.170
  | Times   16:        9.762      68.287       6.702       5.274       1.010       0.170       2.035      93.239
  | Times   17:        9.420      67.917       6.906       5.301       1.010       0.658       1.934      93.146
  | Times   18:       13.247      30.221       4.291       5.726       0.969      36.667       2.208      93.329
  | Times   19:       13.189      30.615       4.323       5.772       0.969      36.279       2.009      93.156
  | Times  sum:      249.492     969.087      92.408     154.872      42.501     313.196      42.251    1863.805

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.336       0.000       0.006       0.017       0.089       0.004       0.047       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.204       0.000       0.195       0.855       0.039       0.073       0.016       0.002

  Times            Block Sum    Expected
  | Times    0:        1.883       2.084
 Time for Fock matrix mixing  0.206886855885386     

  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 chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.50605387 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     -9.13050240 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    -6.12014352 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.01035888 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.11552767 eV for k_point 79 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            :       -5437.66390414 Ha     -147966.36327736 eV
  | XC energy correction          :        -116.26636390 Ha       -3163.76873247 eV
  | XC potential correction       :         221.85127800 Ha        6036.88042747 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.63452455 Ha         -17.26629159 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.13058309 Ha     -236035.10249970 eV
  | Total energy, T -> 0          :       -8674.13058309 Ha     -236035.10249970 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.13058309 Ha     -236035.10249970 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.75816719 Ha      248759.89649333 eV
  | Electrostatic energy          :      -17590.83920514 Ha     -478671.08928884 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00201339 Ha           0.05478723 eV
  | Sum of eigenvalues per atom                           :      -73983.18163868 eV
  | Total energy (T->0) per atom                          :     -118017.55124985 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.55124985 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       25.093 s, elapsed       26.459 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.387246E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2363E-03
  | Change of sum of eigenvalues  :  0.1969E+00 eV
  | Change of total energy        : -0.1982E-02 eV


------------------------------------------------------------
  End self-consistency iteration #    11       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       96.764 s          96.774 s
  | Charge density update                       :        1.478 s           1.478 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.279 s           0.279 s
  | Integration                                 :        0.838 s           0.838 s
  | Fock matrix evaluation                      :       93.745 s          93.756 s
  | Solution of K.-S. eqns.                     :        0.417 s           0.418 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.693 MB (on task  3)
  |   Maximum:      427.674 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  191622.003
------------------------------------------------------------
  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     :      72.0000000000
  | Charge integration error                      :       0.0000000000
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.214246E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.315875E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.213115E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.336 s, elapsed        5.555 s
  | RMS charge density error from multipole expansion :   0.859449E-02
  | Average real-space part of the electrostatic potential :      0.59794901 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.579 s, elapsed       16.586 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12622264027596
  atomtime:          1        10       639    347.81
  atomtime:          2        12       639    320.97
  atomtime:          3        18       639    328.27
  atomtime:          4        20       639    260.44
  atomtime:          5        15       386    182.94
  atomtime:          6        24       386    110.90
  Full exact exchange energy:    5920.281637052762 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:       10.762      60.306       5.405       7.355       2.344       4.939       2.089      93.200
  | Times    1:       10.968      59.368       4.934       7.283       2.344       6.210       2.029      93.135
  | Times    2:       10.362      59.100       5.029       7.145       2.344       7.186       1.969      93.135
  | Times    3:       11.054      57.157       5.422       7.250       2.344       7.877       2.031      93.135
  | Times    4:       12.397      51.636       4.040       9.189       2.136      11.707       2.127      93.231
  | Times    5:       12.553      50.041       4.190       9.371       2.136      12.786       2.058      93.135
  | Times    6:       11.541      49.147       4.307       9.277       2.136      14.683       2.044      93.135
  | Times    7:       11.869      47.537       4.596       9.348       2.136      15.618       2.031      93.135
  | Times    8:       13.821      50.175       4.664      10.087       2.926       9.304       2.263      93.241
  | Times    9:       12.676      49.731       4.600      10.212       2.926      10.824       2.168      93.137
  | Times   10:       14.374      48.802       4.491       8.331       2.926      12.042       2.172      93.137
  | Times   11:       14.415      46.894       4.861       8.294       2.926      13.631       2.117      93.138
  | Times   12:       14.543      36.703       3.385       7.367       2.244      26.689       2.364      93.295
  | Times   13:       13.167      35.826       3.363       7.343       2.244      28.959       2.248      93.150
  | Times   14:       14.627      35.247       3.433       7.360       2.244      28.052       2.184      93.146
  | Times   15:       14.695      34.415       3.533       7.531       2.244      28.502       2.231      93.150
  | Times   16:        9.813      68.228       6.690       5.287       1.010       0.156       2.044      93.227
  | Times   17:        9.410      67.931       6.888       5.288       1.010       0.665       1.935      93.126
  | Times   18:       13.276      30.220       4.293       5.718       0.965      36.630       2.206      93.308
  | Times   19:       13.274      30.611       4.320       5.781       0.965      36.175       2.010      93.135
  | Times  sum:      249.596     969.074      92.443     154.816      42.548     312.636      42.319    1863.433

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.335       0.000       0.006       0.016       0.088       0.004       0.046       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.204       0.000       0.194       0.858       0.039       0.078       0.016       0.002

  Times            Block Sum    Expected
  | Times    0:        1.888       2.089
 Time for Fock matrix mixing  0.206900706514716     

  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 :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.50603695 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     -9.13066300 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    -6.12013561 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.01052739 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.11568331 eV for k_point 79 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            :       -5437.66389364 Ha     -147966.36299173 eV
  | XC energy correction          :        -116.26635514 Ha       -3163.76849409 eV
  | XC potential correction       :         221.85127131 Ha        6036.88024533 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.63453625 Ha         -17.26660975 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.13058222 Ha     -236035.10247599 eV
  | Total energy, T -> 0          :       -8674.13058222 Ha     -236035.10247599 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.13058222 Ha     -236035.10247599 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.75822547 Ha      248759.89807938 eV
  | Electrostatic energy          :      -17590.83926439 Ha     -478671.09090112 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00201325 Ha           0.05478332 eV
  | Sum of eigenvalues per atom                           :      -73983.18149587 eV
  | Total energy (T->0) per atom                          :     -118017.55123800 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.55123800 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       25.090 s, elapsed       26.458 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.392931E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1392E-04
  | Change of sum of eigenvalues  :  0.2856E-03 eV
  | Change of total energy        :  0.2371E-04 eV


------------------------------------------------------------
  End self-consistency iteration #    12       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       96.742 s          96.753 s
  | Charge density update                       :        1.475 s           1.475 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.282 s           0.281 s
  | Integration                                 :        0.838 s           0.839 s
  | Fock matrix evaluation                      :       93.724 s          93.734 s
  | Solution of K.-S. eqns.                     :        0.417 s           0.417 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.693 MB (on task  3)
  |   Maximum:      427.674 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  191758.756
------------------------------------------------------------
  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     :      72.0000000001
  | 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 =  -0.584442E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.315888E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.571159E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.340 s, elapsed        5.505 s
  | RMS charge density error from multipole expansion :   0.859465E-02
  | Average real-space part of the electrostatic potential :      0.59795424 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.580 s, elapsed       16.612 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12591384351254
  atomtime:          1        10       639    347.95
  atomtime:          2        12       639    321.23
  atomtime:          3        18       639    328.51
  atomtime:          4        20       639    260.43
  atomtime:          5        15       386    182.98
  atomtime:          6        24       386    110.86
  Full exact exchange energy:    5920.282106491347 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:       10.744      60.345       5.394       7.370       2.336       4.949       2.087      93.225
  | Times    1:       10.971      59.406       4.940       7.305       2.336       6.181       2.019      93.158
  | Times    2:       10.370      59.102       5.051       7.171       2.336       7.156       1.972      93.158
  | Times    3:       11.056      57.114       5.380       7.254       2.336       7.986       2.032      93.158
  | Times    4:       12.399      51.689       4.049       9.186       2.133      11.680       2.123      93.259
  | Times    5:       12.561      50.062       4.188       9.368       2.133      12.793       2.059      93.164
  | Times    6:       11.539      49.168       4.307       9.279       2.133      14.699       2.038      93.164
  | Times    7:       11.867      47.551       4.602       9.353       2.133      15.629       2.027      93.164
  | Times    8:       13.825      50.215       4.686      10.080       2.915       9.283       2.265      93.269
  | Times    9:       12.675      49.732       4.596      10.213       2.915      10.870       2.166      93.166
  | Times   10:       14.360      48.783       4.492       8.329       2.915      12.103       2.185      93.166
  | Times   11:       14.441      46.910       4.857       8.288       2.915      13.634       2.122      93.166
  | Times   12:       14.570      36.702       3.385       7.367       2.234      26.698       2.368      93.324
  | Times   13:       13.200      35.815       3.365       7.348       2.234      28.970       2.247      93.178
  | Times   14:       14.632      35.252       3.432       7.375       2.234      28.057       2.194      93.175
  | Times   15:       14.687      34.402       3.533       7.532       2.234      28.554       2.236      93.178
  | Times   16:        9.757      68.292       6.700       5.274       1.009       0.176       2.040      93.247
  | Times   17:        9.405      67.975       6.898       5.306       1.009       0.624       1.937      93.154
  | Times   18:       13.248      30.229       4.300       5.721       0.969      36.665       2.204      93.337
  | Times   19:       13.223      30.636       4.327       5.773       0.969      36.225       2.010      93.164
  | Times  sum:      249.532     969.380      92.484     154.891      42.426     312.933      42.330    1863.975

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.335       0.000       0.006       0.017       0.089       0.004       0.046       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.204       0.000       0.192       0.859       0.039       0.075       0.016       0.002

  Times            Block Sum    Expected
  | Times    0:        1.886       2.087
 Time for Fock matrix mixing  0.206701094284654     

  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 :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.50603190 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     -9.13062812 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    -6.12014341 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.01048472 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.11564126 eV for k_point 79 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            :       -5437.66381510 Ha     -147966.36085439 eV
  | XC energy correction          :        -116.26635938 Ha       -3163.76860938 eV
  | XC potential correction       :         221.85127251 Ha        6036.88027820 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.63460985 Ha         -17.26861259 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.13058031 Ha     -236035.10242390 eV
  | Total energy, T -> 0          :       -8674.13058031 Ha     -236035.10242390 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.13058031 Ha     -236035.10242390 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.75818898 Ha      248759.89708641 eV
  | Electrostatic energy          :      -17590.83922854 Ha     -478671.08992552 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00201327 Ha           0.05478391 eV
  | Sum of eigenvalues per atom                           :      -73983.18042719 eV
  | Total energy (T->0) per atom                          :     -118017.55121195 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.55121195 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       25.103 s, elapsed       26.466 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.398615E-11

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.7222E-05
  | Change of sum of eigenvalues  :  0.2137E-02 eV
  | Change of total energy        :  0.5209E-04 eV


------------------------------------------------------------
  End self-consistency iteration #    13       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       96.771 s          96.781 s
  | Charge density update                       :        1.475 s           1.475 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.279 s           0.279 s
  | Integration                                 :        0.840 s           0.839 s
  | Fock matrix evaluation                      :       93.753 s          93.764 s
  | Solution of K.-S. eqns.                     :        0.417 s           0.416 s
  | Total energy evaluation                     :        0.002 s           0.002 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.693 MB (on task  3)
  |   Maximum:      427.674 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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     :  20220509, Time     :  191935.537
------------------------------------------------------------
  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     :      72.0000000000
  | Charge integration error                      :       0.0000000000
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.162886E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.315888E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.162985E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        5.333 s, elapsed        5.498 s
  | RMS charge density error from multipole expansion :   0.859465E-02
  | Average real-space part of the electrostatic potential :      0.59795407 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.564 s, elapsed       16.590 s
  Calculating non-local Hartree-Fock exchange by two-center RI (RI-LVL).
  screening_threshold (crit_val) =  0.000000100000
  Exact exchange progress report - outermost block loop i_block: 1 ..      25
  |        1         2         3         4         5         6         7         8         9        10
  |       11        12        13        14        15        16        17        18        19        20
  |       21        22        23        24        25  
   total ovlp3fn transfer [GB]   3.12622264027596
  atomtime:          1        10       639    347.74
  atomtime:          2        12       639    321.06
  atomtime:          3        18       639    328.40
  atomtime:          4        20       639    260.50
  atomtime:          5        15       386    182.94
  atomtime:          6        24       386    110.84
  Full exact exchange energy:    5920.281946638884 eV.
  Times            DM_x_o3fn   CM_prod_1   CM_prod_2   tmp2_prod        Sync   Imbalance       Other  Total calc
  | Times    0:       10.750      60.309       5.383       7.370       2.347       4.954       2.076      93.189
  | Times    1:       10.974      59.398       4.907       7.294       2.347       6.187       2.016      93.122
  | Times    2:       10.386      59.136       5.020       7.162       2.347       7.111       1.961      93.122
  | Times    3:       11.039      57.118       5.382       7.249       2.346       7.964       2.023      93.123
  | Times    4:       12.399      51.621       4.061       9.188       2.133      11.712       2.109      93.224
  | Times    5:       12.581      50.032       4.188       9.363       2.133      12.784       2.047      93.128
  | Times    6:       11.570      49.140       4.298       9.266       2.133      14.690       2.030      93.128
  | Times    7:       11.862      47.523       4.597       9.344       2.133      15.650       2.019      93.128
  | Times    8:       13.812      50.185       4.665      10.075       2.938       9.299       2.259      93.234
  | Times    9:       12.695      49.733       4.593      10.203       2.938      10.809       2.157      93.131
  | Times   10:       14.379      48.789       4.495       8.327       2.938      12.033       2.170      93.130
  | Times   11:       14.449      46.880       4.860       8.286       2.938      13.602       2.116      93.131
  | Times   12:       14.574      36.716       3.382       7.365       2.238      26.656       2.358      93.289
  | Times   13:       13.167      35.785       3.360       7.354       2.238      29.002       2.237      93.143
  | Times   14:       14.639      35.256       3.430       7.361       2.238      28.036       2.180      93.139
  | Times   15:       14.692      34.401       3.553       7.526       2.238      28.505       2.228      93.143
  | Times   16:        9.749      68.271       6.716       5.274       1.009       0.160       2.033      93.211
  | Times   17:        9.431      67.964       6.897       5.288       1.009       0.602       1.928      93.119
  | Times   18:       13.247      30.234       4.285       5.738       0.968      36.630       2.198      93.301
  | Times   19:       13.213      30.630       4.314       5.779       0.968      36.221       2.003      93.128
  | Times  sum:      249.604     969.121      92.386     154.813      42.575     312.609      42.151    1863.261

  Decomposition of Other based on code block (only on MPI task 0):
  Times             Block #1    Block #2    Block #3    Block #4    Block #5    Block #6    Block #7    Block #8
  | Times    0:        0.336       0.000       0.006       0.017       0.089       0.004       0.046       0.001

  Times             Block #9   Block #10   Block #11   Block #12   Block #13   Block #14   Block #15   Block #16
  | Times    0:        0.204       0.000       0.194       0.850       0.039       0.074       0.016       0.002

  Times            Block Sum    Expected
  | Times    0:        1.878       2.076
 Time for Fock matrix mixing  0.206895321607590     

  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 :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -6.50603116 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     -9.13062876 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    -6.12014338 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.01048538 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.11564187 eV for k_point 79 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            :       -5437.66381404 Ha     -147966.36082563 eV
  | XC energy correction          :        -116.26635936 Ha       -3163.76860883 eV
  | XC potential correction       :         221.85127248 Ha        6036.88027721 eV
  | Free-atom electrostatic energy:       -3341.41706850 Ha      -90924.58462576 eV
  | Hartree energy correction     :          -0.63461087 Ha         -17.26864037 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8674.13058029 Ha     -236035.10242337 eV
  | Total energy, T -> 0          :       -8674.13058029 Ha     -236035.10242337 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8674.13058029 Ha     -236035.10242337 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.75818859 Ha      248759.89707569 eV
  | Electrostatic energy          :      -17590.83922817 Ha     -478671.08991531 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00201327 Ha           0.05478390 eV
  | Sum of eigenvalues per atom                           :      -73983.18041281 eV
  | Total energy (T->0) per atom                          :     -118017.55121169 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -118017.55121169 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3205E-06
  | Change of sum of eigenvalues  :  0.2876E-04 eV
  | Change of total energy        :  0.5302E-06 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       -1432.848311       -38989.78631
      2       2.00000        -219.772323        -5980.30918
      3       2.00000        -196.859536        -5356.82053
      4       2.00000        -196.859536        -5356.82053
      5       2.00000        -196.859536        -5356.82053
      6       2.00000         -89.630030        -2438.95720
      7       2.00000         -46.526531        -1266.05133
      8       2.00000         -39.207364        -1066.88665
      9       2.00000         -39.207364        -1066.88665
     10       2.00000         -39.207364        -1066.88665
     11       2.00000         -28.615166         -778.65828
     12       2.00000         -28.615166         -778.65828
     13       2.00000         -28.615166         -778.65828
     14       2.00000         -28.615114         -778.65687
     15       2.00000         -28.615114         -778.65687
     16       2.00000          -9.300843         -253.08881
     17       2.00000          -8.086158         -220.03556
     18       2.00000          -6.922079         -188.35936
     19       2.00000          -6.922079         -188.35936
     20       2.00000          -6.922079         -188.35936
     21       2.00000          -5.968900         -162.42202
     22       2.00000          -5.968900         -162.42202
     23       2.00000          -5.968900         -162.42202
     24       2.00000          -3.445457          -93.75567
     25       2.00000          -3.445457          -93.75567
     26       2.00000          -3.445457          -93.75567
     27       2.00000          -3.445268          -93.75050
     28       2.00000          -3.445268          -93.75050
     29       2.00000          -1.346244          -36.63317
     30       2.00000          -0.759131          -20.65701
     31       2.00000          -0.759131          -20.65701
     32       2.00000          -0.759131          -20.65701
     33       2.00000          -0.755812          -20.56668
     34       2.00000          -0.335545           -9.13063
     35       2.00000          -0.335544           -9.13063
     36       2.00000          -0.335544           -9.13063
     37       0.00000          -0.160580           -4.36961
     38       0.00000          -0.152425           -4.14769
     39       0.00000          -0.152425           -4.14769
     40       0.00000          -0.152425           -4.14769
     41       0.00000          -0.115128           -3.13280
     42       0.00000          -0.115128           -3.13280
     43       0.00000           0.019406            0.52807
     44       0.00000           0.140234            3.81596
     45       0.00000           0.140234            3.81596

  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     -9.13062876 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    -6.12014338 eV (relative to internal zero)
  | Occupation number:      0.00000005
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      3.01048538 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.11564187 eV for k_point 79 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.
  | Chemical Potential                          :    -6.50603116 eV

  Self-consistency cycle converged.


------------------------------------------------------------
  End self-consistency iteration #    14       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       95.263 s          95.273 s
  | Charge density update                       :        0.000 s           0.000 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.279 s           0.279 s
  | Integration                                 :        0.838 s           0.839 s
  | Fock matrix evaluation                      :       93.718 s          93.727 s
  | Solution of K.-S. eqns.                     :        0.421 s           0.421 s
  | Total energy evaluation                     :        0.002 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      252.693 MB (on task  3)
  |   Maximum:      427.674 MB (on task 14)
  |   Average:      339.306 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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      :         -0.236035102423373E+06 eV
  | Total energy corrected        :         -0.236035102423373E+06 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.236035102423373E+06 eV

  ------------------------------------ 
  Start decomposition of the XC Energy 
  ------------------------------------ 
  X and C from original XC functional choice 
  Hartree-Fock Energy :        -54.391590647 Ha          -1480.070486660 eV
  X Energy            :       -221.367498829 Ha          -6023.716126452 eV
  C Energy            :         -3.682041849 Ha           -100.193456497 eV
  Total XC Energy     :       -225.049540678 Ha          -6123.909582949 eV
  ------------------------------------ 
  LDA X and C from self-consistent density 
  X Energy LDA        :       -210.667069175 Ha          -5732.542620799 eV
  C Energy LDA        :         -6.662830079 Ha           -181.304831147 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        1.187 MB for KS_eigenvalue_soc_perturbed
  Allocating        1.187 MB for occ_numbers_soc
  Allocating        5.933 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        8.948 MB for soc_matrix

  Integrating SOC matrix: batch-based integration p2 version.
  Allocating        0.145 MB for dist_tab
  Allocating        0.145 MB for dist_tab_sq
  Allocating        0.436 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        4.721 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       16.802 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                      5.11646
  Sparsity of soc_matrix based on threshhold of 0.51165E-14 is 0.40142

  Determining occupation numbers for Kohn-Sham eigenstates.
  | Chemical potential (Fermi level) in eV                 : -.65205661E+01
  | Error in electron count due to remaining E_F inaccuracy: -.85265128E-13
  | 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                  -38989.786309      -38989.786309             0.000000
      2       1.00000                  -38989.786309      -38989.786309             0.000000
      3       1.00000                   -5980.309184       -5980.309184         33009.477125
      4       1.00000                   -5980.309184       -5980.309184             0.000000
      5       1.00000                   -5356.820529       -5638.899926           341.409258
      6       1.00000                   -5356.820529       -5638.899926             0.000000
      7       1.00000                   -5356.820528       -5218.618199           420.281726
      8       1.00000                   -5356.820528       -5218.618199             0.000000
      9       1.00000                   -5356.820528       -5218.618199             0.000000
     10       1.00000                   -5356.820528       -5218.618199             0.000000
     11       1.00000                   -2438.957201       -2438.957201          2779.660999
     12       1.00000                   -2438.957201       -2438.957201             0.000000
     13       1.00000                   -1266.051325       -1266.051325          1172.905876
     14       1.00000                   -1266.051325       -1266.051325             0.000000
     15       1.00000                   -1066.886654       -1118.488347           147.562978
     16       1.00000                   -1066.886654       -1118.488347             0.000000
     17       1.00000                   -1066.886654       -1039.238667            79.249680
     18       1.00000                   -1066.886654       -1039.238667             0.000000
     19       1.00000                   -1066.886654       -1039.238666             0.000000
     20       1.00000                   -1066.886654       -1039.238666             0.000000
     21       1.00000                    -778.658278        -788.185094           251.053572
     22       1.00000                    -778.658278        -788.185094             0.000000
     23       1.00000                    -778.658278        -788.185094             0.000000
     24       1.00000                    -778.658278        -788.185094             0.000000
     25       1.00000                    -778.658277        -772.329136            15.855958
     26       1.00000                    -778.658277        -772.329136             0.000000
     27       1.00000                    -778.656865        -772.328204             0.000932
     28       1.00000                    -778.656865        -772.328204             0.000000
     29       1.00000                    -778.656865        -772.328204             0.000000
     30       1.00000                    -778.656865        -772.328204             0.000000
     31       1.00000                    -253.088811        -253.088811           519.239393
     32       1.00000                    -253.088811        -253.088811             0.000000
     33       1.00000                    -220.035556        -220.035556            33.053254
     34       1.00000                    -220.035556        -220.035556             0.000000
     35       1.00000                    -188.359360        -198.508100            21.527456
     36       1.00000                    -188.359360        -198.508100             0.000000
     37       1.00000                    -188.359360        -182.470958            16.037142
     38       1.00000                    -188.359360        -182.470958             0.000000
     39       1.00000                    -188.359359        -182.470958             0.000000
     40       1.00000                    -188.359359        -182.470958             0.000000
     41       1.00000                    -162.422024        -163.248286            19.222672
     42       1.00000                    -162.422024        -163.248286             0.000000
     43       1.00000                    -162.422024        -162.009086             1.239199
     44       1.00000                    -162.422024        -162.009086             0.000000
     45       1.00000                    -162.422024        -162.009086             0.000000
     46       1.00000                    -162.422024        -162.009086             0.000000
     47       1.00000                     -93.755668         -95.306848            66.702238
     48       1.00000                     -93.755668         -95.306848             0.000000
     49       1.00000                     -93.755668         -95.306848             0.000000
     50       1.00000                     -93.755668         -95.306848             0.000000
     51       1.00000                     -93.755668         -92.700005             2.606844
     52       1.00000                     -93.755668         -92.700005             0.000000
     53       1.00000                     -93.750500         -92.696790             0.003215
     54       1.00000                     -93.750500         -92.696790             0.000000
     55       1.00000                     -93.750500         -92.696790             0.000000
     56       1.00000                     -93.750500         -92.696790             0.000000
     57       1.00000                     -36.633167         -36.633167            56.063622
     58       1.00000                     -36.633167         -36.633167             0.000000
     59       1.00000                     -20.657012         -21.921102            14.712065
     60       1.00000                     -20.657012         -21.921102             0.000000
     61       1.00000                     -20.657012         -20.566680             1.354423
     62       1.00000                     -20.657012         -20.566680             0.000000
     63       1.00000                     -20.657012         -19.858897             0.707783
     64       1.00000                     -20.657012         -19.858897             0.000000
     65       1.00000                     -20.566680         -19.858896             0.000000
     66       1.00000                     -20.566680         -19.858896             0.000000
     67       1.00000                      -9.130632          -9.220236            10.638660
     68       1.00000                      -9.130632          -9.220236             0.000000
     69       1.00000                      -9.130630          -9.075512             0.144725
     70       1.00000                      -9.130630          -9.075512             0.000000
     71       1.00000                      -9.130629          -9.075505             0.000007
     72       1.00000                      -9.130629          -9.075505             0.000000
     73       0.00000                      -4.369610          -4.369610             4.705895
     74       0.00000                      -4.369610          -4.369610             0.000000
     75       0.00000                      -4.147689          -4.170541             0.199069
     76       0.00000                      -4.147689          -4.170541             0.000000
     77       0.00000                      -4.147687          -4.170537             0.000004
     78       0.00000                      -4.147687          -4.170537             0.000000
     79       0.00000                      -4.147687          -4.104688             0.065849
     80       0.00000                      -4.147687          -4.104688             0.000000
     81       0.00000                      -3.132802          -3.128232             0.976455
     82       0.00000                      -3.132802          -3.128232             0.000000
     83       0.00000                      -3.132798          -3.128218             0.000015
     84       0.00000                      -3.132798          -3.128218             0.000000
     85       0.00000                       0.528075           0.527696             3.655913
     86       0.00000                       0.528075           0.527696             0.000000
     87       0.00000                       3.815957           3.804863             3.277168
     88       0.00000                       3.815957           3.804863             0.000000
     89       0.00000                       3.815958           3.827433             0.022569
     90       0.00000                       3.815958           3.827433             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     -9.07550478 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    -6.11997968 eV (relative to internal zero)
  | Occupation number:      0.00000001
  | K-point:     937 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.95552510 eV between HOMO at k-point 1 and LUMO at k-point 937
  | This appears to be an indirect band gap.
  | Smallest direct gap :      3.00614186 eV for k_point 79 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.

  Spin-orbit coupling                                     :  max(cpu_time)    wall_clock(cpu1)
  | Computing matrix elements for SOC operator            :          6.139               6.139
  | Constructing second-variational Hamiltonian           :          0.294               0.296
  | Diagonalizing second-variational Hamiltonian          :          0.345               0.344
  | Syncing data and calculating occupations              :          0.062               0.058
  | Writing out data, calculating band gaps, etc.         :          0.001               0.001
  | Total SOC time                                        :          6.842               6.842

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:      255.066 MB (on task  3)
  |   Maximum:      430.047 MB (on task 14)
  |   Average:      341.679 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
  |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
  |   Average:      419.219 MB
  | Largest tracked array allocation so far:
  |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
  |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
  |   Average:      325.385 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       15.586 s, elapsed       16.587 s
  Integrating SOC matrix: batch-based integration p2 version.
  Allocating        0.145 MB for dist_tab
  Allocating        0.145 MB for dist_tab_sq
  Allocating        0.436 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        4.721 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       16.802 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:

  Overlap matrix is not singular
  | Lowest and highest eigenvalues :  0.8860E-03,  0.8604E+01
  Finished singularity check of overlap matrix
  | Time :     0.001 s
  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

  Scalar-relativistic "band gap" along reciprocal space direction number:    1
  | Lowest unoccupied state:      -6.12014182 eV
  | Highest occupied state :      -9.13062876 eV
  | Energy difference      :       3.01048694 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    1
  | Lowest unoccupied state:      -6.11997909 eV
  | Highest occupied state :      -9.07550478 eV
  | Energy difference      :       2.95552569 eV


  Treating all   51 k-points in band plot segment #   2:


  Scalar-relativistic "band gap" along reciprocal space direction number:    2
  | Lowest unoccupied state:      -6.12014182 eV
  | Highest occupied state :      -9.23578506 eV
  | Energy difference      :       3.11564324 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    2
  | Lowest unoccupied state:      -6.11997909 eV
  | Highest occupied state :      -9.12612142 eV
  | Energy difference      :       3.00614233 eV


  Treating all   51 k-points in band plot segment #   3:


  Scalar-relativistic "band gap" along reciprocal space direction number:    3
  | Lowest unoccupied state:      -4.85137932 eV
  | Highest occupied state :      -9.57183836 eV
  | Energy difference      :       4.72045905 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    3
  | Lowest unoccupied state:      -4.85006247 eV
  | Highest occupied state :      -9.46609701 eV
  | Energy difference      :       4.61603453 eV


  Treating all   51 k-points in band plot segment #   4:


  Scalar-relativistic "band gap" along reciprocal space direction number:    4
  | Lowest unoccupied state:      -4.85137932 eV
  | Highest occupied state :      -9.13062876 eV
  | Energy difference      :       4.27924945 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    4
  | Lowest unoccupied state:      -4.85006247 eV
  | Highest occupied state :      -9.07550478 eV
  | Energy difference      :       4.22544230 eV


  Treating all   51 k-points in band plot segment #   5:


  Scalar-relativistic "band gap" along reciprocal space direction number:    5
  | Lowest unoccupied state:      -4.36960973 eV
  | Highest occupied state :      -9.13062876 eV
  | Energy difference      :       4.76101904 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    5
  | Lowest unoccupied state:      -4.36960973 eV
  | Highest occupied state :      -9.07550478 eV
  | Energy difference      :       4.70589505 eV


  Treating all   51 k-points in band plot segment #   6:


  Scalar-relativistic "band gap" along reciprocal space direction number:    6
  | Lowest unoccupied state:      -4.24600030 eV
  | Highest occupied state :      -9.83039375 eV
  | Energy difference      :       5.58439345 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    6
  | Lowest unoccupied state:      -4.24358167 eV
  | Highest occupied state :      -9.81805522 eV
  | Energy difference      :       5.57447355 eV


  Treating all   51 k-points in band plot segment #   7:


  Scalar-relativistic "band gap" along reciprocal space direction number:    7
  | Lowest unoccupied state:      -4.24600030 eV
  | Highest occupied state :      -9.57680041 eV
  | Energy difference      :       5.33080011 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    7
  | Lowest unoccupied state:      -4.24358167 eV
  | Highest occupied state :      -9.46609701 eV
  | Energy difference      :       5.22251534 eV


  Treating all   51 k-points in band plot segment #   8:


  Scalar-relativistic "band gap" along reciprocal space direction number:    8
  | Lowest unoccupied state:      -3.77025909 eV
  | Highest occupied state :      -9.57805145 eV
  | Energy difference      :       5.80779235 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    8
  | Lowest unoccupied state:      -3.78378871 eV
  | Highest occupied state :      -9.46609701 eV
  | Energy difference      :       5.68230830 eV


  Treating all   51 k-points in band plot segment #   9:


  Scalar-relativistic "band gap" along reciprocal space direction number:    9
  | Lowest unoccupied state:      -4.85137932 eV
  | Highest occupied state :      -9.62720057 eV
  | Energy difference      :       4.77582125 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:    9
  | Lowest unoccupied state:      -4.85006247 eV
  | Highest occupied state :      -9.57788632 eV
  | Energy difference      :       4.72782384 eV


  Treating all   51 k-points in band plot segment #  10:


  Scalar-relativistic "band gap" along reciprocal space direction number:   10
  | Lowest unoccupied state:      -6.12014182 eV
  | Highest occupied state :      -9.23578506 eV
  | Energy difference      :       3.11564324 eV


Spin-orbit-coupled "band gap" along reciprocal space direction number:   10
  | Lowest unoccupied state:      -6.11997909 eV
  | Highest occupied state :      -9.12612142 eV
  | Energy difference      :       3.00614233 eV

  Scalar-relativistic "band gap" of total set of bands:
  | Lowest unoccupied state:      -6.12014182 eV
  | Highest occupied state :      -9.13062876 eV
  | Energy difference      :       3.01048694 eV

  Spin-orbit-coupled "band gap" of total set of bands:
  | Lowest unoccupied state:      -6.11997909 eV
  | Highest occupied state :      -9.07550478 eV
  | Energy difference      :       2.95552569 eV


  Band Structure                                          :  max(cpu_time) wall_clock(cpu1)
  | Total Time                                            :        471.937          472.129
------------------------------------------------------------

------------------------------------------------------------------------------
  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      :        -236035.102423373 eV
  | Final zero-broadening corrected energy (caution - metals only) :        -236035.102423373 eV
  | Total energy after non-SC SOC correction (DO NOT USE)          :        -236035.211416376 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                                          :            -16.090050573 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://dx.doi.org/10.1016/j.cpc.2009.06.022


  For Hartree-Fock, hybrid functionals, or many-body perturbation theory used in your run, please cite:

    Xinguo Ren, Patrick Rinke, Volker Blum, Juergen Wieferink, Alex Tkatchenko,
    Andrea Sanfilippo, Karsten Reuter, and Matthias Scheffler,
    'Resolution-of-identity approach to Hartree-Fock, hybrid density functionals,
    RPA, MP2, and GW with numeric atom-centered orbital basis functions'
    New Journal of Physics 14, 053020 (2012).
    http://dx.doi.org/10.1088/1367-2630/14/5/053020


  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://dx.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://dx.doi.org/10.1016/j.jcp.2009.08.008


  The high-level electronic structure method used in your calculation
  employed our efficient localized resolution of identity for the Coulomb operator.
  Some calculations, especially large-scale hybrid density functional theory,
  are only possible thanks to this development. For this feature, please cite:

    Arvid Ihrig, Juergen Wieferink, Igor Ying Zhang, Matti Ropo, Xinguo Ren,
    Patrick Rinke, Matthias Scheffler, and Volker Blum,
    'Accurate localized resolution of identity approach for linear-scaling
    hybrid density functionals and for many-body perturbation theory'
    New Journal of Physics 117, 093020 (2015).
    http://dx.doi.org/10.1088/1367-2630/17/9/093020

  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     :  20220509, Time     :  192909.878

          Computational steps:
          | Number of self-consistency cycles          :           14
          | Number of SCF (re)initializations          :            1

          Detailed time accounting                     :  max(cpu_time)    wall_clock(cpu1)
          | Total time                                  :     2543.754 s        2544.333 s
          | Preparation time                            :        0.573 s           0.573 s
          | Boundary condition initalization            :        0.233 s           0.233 s
          | Grid partitioning                           :        0.062 s           0.062 s
          | Preloading free-atom quantities on grid     :        0.169 s           0.170 s
          | Free-atom superposition energy              :        0.018 s           0.018 s
          | Total time for integrations                 :       13.231 s          13.232 s
          | Product basis setup: Total time             :      718.926 s         718.990 s
          | Total time evaluating exchange matrix       :     1300.668 s        1300.845 s
          | Total time for solution of K.-S. equations  :        6.340 s           6.338 s
          | Total time for density update               :       20.658 s          20.657 s
          | Total time for mixing                       :        0.011 s           0.009 s
          | Total time for Hartree multipole update     :        0.020 s           0.022 s
          | Total time for Hartree multipole sum        :        3.803 s           3.798 s
          | Total time for total energy evaluation      :        0.029 s           0.026 s
          | Total time for scaled ZORA corrections      :        0.000 s           0.000 s
          | Total time for perturbative SOC             :        6.842 s           6.842 s
          | Total time for band structures, DOS         :      472.111 s         472.129 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:      311.965 MB (on task  3 after allocating dm_x_o3fn_aux)
          |   Maximum:      555.043 MB (on task 19 after allocating tmpx2)
          |   Average:      419.219 MB
          | Largest tracked array allocation:
          |   Minimum:      238.933 MB (ovlp3fn for atom on task  3)
          |   Maximum:      413.708 MB (ovlp3fn for atom on task 14)
          |   Average:      325.385 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.
------------------------------------------------------------
