  MPI-parallelism will be employed.
------------------------------------------------------------
          Invoking FHI-aims ...
          Version 180126
          Git rev. (modified): c8ea202d add for output band.
          Compiled on 2019/06/28 at 11:47:29 on host debian.

          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)

          For any questions about FHI-aims, please visit the aimsclub website
          with its forums and wiki. Contributions to both the forums and the
          wiki are warmly encouraged - they are for you, and everyone is welcome there.

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



  Date     :  20191024, Time     :  160830.267
  Time zero on CPU 1             :   0.000000000000000E+00  s.
  Internal wall clock time zero  :           341165310.267  s.

  FHI-aims created a unique identifier for this run for later identification
  aims_uuid : 40D3B4CF-D4D2-4D54-A2A4-22DC3B071DEE

  Using        1 parallel tasks.
  Task        0 on host debian 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
  | Stacksize not measured: no C compiler
  | 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 .
  -----------------------------------------------------------------------
  
  #
  #  Physical model
  #
    xc                 pw-lda
    spin               none
    relativistic       atomic_zora scalar
    charge             0
  #
  #  SCF convergence
  #
    occupation_type    gaussian 0.01
    mixer              pulay
      n_max_pulay        10
      charge_mix_param   0.5
    sc_accuracy_rho    1E-6
    sc_accuracy_eev    1E-6
    sc_accuracy_etot   1E-8
    sc_accuracy_forces 1E-6
    sc_iter_limit      800
  #
  #  Relaxation
  #
  #  relax_geometry   bfgs 1.e-5
  #  restart_relaxations .true.
  #  relax_unit_cell  fixed_angles
  #  stress_for_relaxation analytical
  #
  #  For periodic boundary conditions
  #
  k_grid 8 8 8
  #  k_offset 0.5 0.5 0.5
  
  #phonon supercell 1 1 1
  #phonon displacement 0.01
  #phonon frequency_units cm^-1
  #phonon hessian phono-perl TDI
  
  
  ################################################################################
  #
  #  FHI-aims code project
  # Volker Blum, Fritz Haber Institute Berlin, 2009
  #
  #  Suggested "tight" defaults for B atom (to be pasted into control.in file)
  #
  ################################################################################
    species        B
  #     global species definitions
      nucleus             5
      mass                10.811
  #
      l_hartree           6
  #
      cut_pot             4.0  2.0  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base         32 7.0
      radial_multiplier   2
      angular_grids       specified
        division   0.3742  110
        division   0.5197  194
        division   0.5753  302
        division   0.7664  434
  #      division   0.8392  770
  #      division   1.6522  974
  #      outer_grid   974
        outer_grid  434
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      2  s   2.
      valence      2  p   1.
  #     ion occupancy
      ion_occ      2  s   1.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 1.25 A, 1.625 A, 2.5 A, 3.5 A
  #
  ################################################################################
  #  "First tier" - improvements: -710.52 meV to -92.39 meV
  #     hydro 2 p 1.4
  #     hydro 3 d 4.8
  #     hydro 2 s 4
  #  "Second tier" - improvements: -33.88 meV to -2.20 meV
  #     hydro 4 f 7.8
  #     hydro 3 p 4.2
  #     hydro 3 s 3.3
  #     hydro 5 g 11.2
  #     hydro 3 d 5.4
  #  "Third tier" - improvements: -1.28 meV to -0.36 meV
  #     hydro 2 p 4.7
  #     hydro 2 s 8.4
  #     hydro 4 d 5.8
  #  "Fourth tier" - improvements: -0.25 meV to -0.12 meV
  #     hydro 3 p 2.2
  #     hydro 3 s 3
  #     hydro 4 f 9.8
  #     hydro 5 g 12.8
  #     hydro 4 d 10
  #  Further functions
  #     hydro 4 f 14
  #     hydro 3 p 12.4
  ################################################################################
  #
  #  FHI-aims code project
  # Volker Blum, Fritz Haber Institute Berlin, 2009
  #
  #  Suggested "tight" defaults for N atom (to be pasted into control.in file)
  #
  ################################################################################
    species        N
  #     global species definitions
      nucleus             7
      mass                14.0067
  #
      l_hartree           6
  #
      cut_pot             4.0  2.0  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base         35 7.0
      radial_multiplier   2
      angular_grids       specified
        division   0.1841   50
        division   0.3514  110
        division   0.5126  194
        division   0.6292  302
        division   0.6939  434
  #      division   0.7396  590
  #      division   0.7632  770
  #      division   0.8122  974
  #      division   1.1604 1202
  #      outer_grid  974
        outer_grid  434
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      2  s   2.
      valence      2  p   3.
  #     ion occupancy
      ion_occ      2  s   1.
      ion_occ      2  p   2.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 1.0 A, 1.1 A, 1.5 A, 2.0 A, 3.0 A
  #
  ################################################################################
  #  "First tier" - improvements: -1193.42 meV to -220.60 meV
  #     hydro 2 p 1.8
  #     hydro 3 d 6.8
  #     hydro 3 s 5.8
  #  "Second tier" - improvements: -80.21 meV to -6.86 meV
  #     hydro 4 f 10.8
  #     hydro 3 p 5.8
  #     hydro 1 s 0.8
  #     hydro 5 g 16
  #     hydro 3 d 4.9
  #  "Third tier" - improvements: -4.29 meV to -0.53 meV
  #     hydro 3 s 16
  #     ionic 2 p auto
  #     hydro 3 d 6.6
  #     hydro 4 f 11.6
  #  "Fourth tier" - improvements: -0.75 meV to -0.25 meV
  #     hydro 2 p 4.5
  #     hydro 2 s 2.4
  #     hydro 5 g 14.4
  #     hydro 4 d 14.4
  #     hydro 4 f 16.8
  # Further basis functions - -0.21 meV and below
  #     hydro 3 p 14.8
  #     hydro 3 s 4.4
  #     hydro 3 d 19.6
  #     hydro 5 g 12.8
  
  -----------------------------------------------------------------------
  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 .
  -----------------------------------------------------------------------
  
  lattice_vector 0.0     1.79160     1.79160
  lattice_vector    1.79160   0.0    1.79160
  lattice_vector    1.79160      1.79160  0.0
  atom 0.0 0.0 0.0 B
  atom    0.89580    0.89580    0.89580  N
  
  
  -----------------------------------------------------------------------
  Completed first pass over input file geometry.in .
  -----------------------------------------------------------------------
  

  Basic array size parameters:
  | Number of species                 :        2
  | Number of atoms                   :        2
  | Number of lattice vectors         :        3
  | Max. basis fn. angular momentum   :        1
  | Max. atomic/ionic basis occupied n:        2
  | Max. number of basis fn. types    :        1
  | Max. radial fns per species/type  :        3
  | Max. logarithmic grid size        :     1290
  | Max. radial integration grid size :       71
  | Max. angular integration grid size:      434
  | Max. angular grid division number :        8
  | Radial grid for Hartree potential :     1290
  | Number of spin channels           :        1

------------------------------------------------------------
          Reading file control.in.
------------------------------------------------------------
  XC: Using Perdew-Wang parametrisation of Ceperley-Alder LDA.
  Spin treatment: No spin polarisation.
  Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA.
  Charge =   0.000000E+00: Neutral system requested explicitly.
  Occupation type: Gaussian broadening, width =   0.100000E-01 eV.
  Using pulay charge density mixing.
  Pulay mixing - number of memorized iterations:   10
  Charge density mixing - mixing parameter:     0.5000
  Convergence accuracy of self-consistent charge density:  0.1000E-05
  Convergence accuracy of sum of eigenvalues:  0.1000E-05
  Convergence accuracy of total energy:  0.1000E-07
  Convergence accuracy of forces:  0.1000E-05
  Maximum number of s.-c. iterations  :   800
  Found k-point grid:         8         8         8
 
  Reading configuration options for species B                   .
  | Found nuclear charge :   5.0000
  | Found atomic mass :    10.8110000000000      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 :    32 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 :  2 s   2.000
  | Found free-atom valence shell :  2 p   1.000
  | No ionic wave fns used. Skipping ion_occ.
  Species B                   : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species B : No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  Species B : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species B                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species B                   : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA.
  Species B                   : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain    65 grid points.
 
  Reading configuration options for species N                   .
  | Found nuclear charge :   7.0000
  | Found atomic mass :    14.0067000000000      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 :    35 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 :  2 s   2.000
  | Found free-atom valence shell :  2 p   3.000
  | No ionic wave fns used. Skipping ion_occ.
  | No ionic wave fns used. Skipping ion_occ.
  Species N                   : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species N : No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  Species N : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species N                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species N                   : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA.
  Species N                   : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain    71 grid points.
 
  Finished reading input file 'control.in'. Consistency checks are next.
 
  MPI_IN_PLACE appears to work with this MPI implementation.
  | Keeping use_mpi_in_place .true. (see manual).
  Target number of points in a grid batch is not set. Defaulting to  100
  Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning.
  Batch size limit is not set. Defaulting to    200
  By default, will store active basis functions for each batch.
  If in need of memory, prune_basis_once .false. can be used to disable this option.
  communication_type for Hartree potential was not specified.
  Defaulting to calc_hartree .
  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.
  Algorithm-dependent basis array size parameters:
  | n_max_pulay                         :       10
  Presetting        40 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.
  Geometry relaxation not requested: no relaxation will be performed.
  Handling of forces: Unphysical translation and rotation will be removed from forces.
  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_fast'.
  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_smoother').
  | At each grid point, the set of atoms used to build the partition table is smoothly restricted to
  | only those atoms whose free-atom density would be non-zero at that grid point.
  Partitioning for Hartree potential was not defined. Using partition_type for integrals.
  | Adjusted default value of keyword multip_moments_threshold to:       0.10000000E-11
  | This value may affect high angular momentum components of the Hartree potential in periodic systems.
  Angular momentum expansion for Kerker preconditioner not set explicitly.
  | Using default value of   0
  No explicit requirement for turning off preconditioner.
  | By default, it will be turned off when the charge convergence reaches
  | sc_accuracy_rho  =   0.100000E-05
  | sc_accuracy_eev  =   0.100000E-05
  | sc_accuracy_etot =   0.100000E-07
  No special mixing parameter while Kerker preconditioner is on.
  Using default: charge_mix_param =     0.5000.
  No q(lm)/r^(l+1) cutoff set for long-range Hartree potential.
  | Using default value of  0.100000E-09 .
  | Verify using the multipole_threshold keyword.
  Defaulting to new monopole extrapolation.
  Density update method: automatic selection selected.
  Using density matrix based charge density update.
  Using density matrix based charge density update.
  Using packed matrix style: index .
  Defaulting to use time-reversal symmetry for k-point grid.
------------------------------------------------------------


------------------------------------------------------------
          Reading geometry description geometry.in.
------------------------------------------------------------
  Input structure read successfully.
  The structure contains        2 atoms,  and a total of         12.000 electrons.

  Input geometry:
  | Unit cell:
  |        0.00000000        1.79160000        1.79160000
  |        1.79160000        0.00000000        1.79160000
  |        1.79160000        1.79160000        0.00000000
  | Atomic structure:
  |       Atom                x [A]            y [A]            z [A]
  |    1: Species B             0.00000000        0.00000000        0.00000000
  |    2: Species N             0.89580000        0.89580000        0.89580000

  Lattice parameters for 3D lattice (in Angstroms) :     2.533705    2.533705    2.533705
  Angle(s) between unit vectors (in degrees)      :    60.000000   60.000000   60.000000

  |

  | The smallest distance between any two atoms is         1.55157111 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     1     0 .
  | (The Wigner-Seitz cell of the second atom is 0 0 0  by definition.)

  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -1.753512  1.753512  1.753512
  | Reciprocal lattice vector 2:  1.753512 -1.753512  1.753512
  | Reciprocal lattice vector 3:  1.753512  1.753512 -1.753512
  | Unit cell volume                               :   0.115015E+02  A^3

  Range separation radius for Ewald summation (hartree_convergence_parameter):      2.50000000 bohr.

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  B
       atom_frac         0.25000000        0.25000000        0.25000000  N

  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:        6
  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  :        6
  | Maximum number of basis functions            :       10
  | Number of Kohn-Sham states (occupied + empty):       12
------------------------------------------------------------

------------------------------------------------------------
          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: B

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000        -6.565394      -178.6535
    2    0           2.0000        -0.343489        -9.3468
    2    1           1.0000        -0.134946        -3.6721


  Species: N

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000       -14.026879      -381.6908
    2    0           2.0000        -0.676812       -18.4170
    2    1           3.0000        -0.265874        -7.2348

  Creating fixed part of basis set: Ionic, confined, hydrogenic.

  Adding cutoff potential to free-atom effective potential.
  Creating atomic-like basis functions for current effective potential.

  Species B                   :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0        -6.565394      -178.6535       2.378746
    2    0        -0.343489        -9.3468       5.330380
    2    1        -0.134946        -3.6721       5.395944


  Species N                   :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0       -14.026879      -381.6908       1.637919
    2    0        -0.676812       -18.4170       5.168461
    2    1        -0.265874        -7.2348       5.361532

  Assembling full basis from fixed parts.
  | Species B :   atomic orbital   1 s accepted.
  | Species B :   atomic orbital   2 s accepted.
  | Species B :   atomic orbital   2 p accepted.
  | Species N :   atomic orbital   1 s accepted.
  | Species N :   atomic orbital   2 s accepted.
  | Species N :   atomic orbital   2 p accepted.
  Reducing total number of  Kohn-Sham states to       10.
 
  Basis size parameters after reduction:
  | Total number of radial functions:        6
  | Total number of basis functions :       10
 
  Per-task memory consumption for arrays in subroutine allocate_ext:
  |           1.982088MB.
  Testing on-site integration grid accuracy.
  |  Species  Function  <phi|h_atom|phi> (log., in eV)  <phi|h_atom|phi> (rad., in eV)
           1        1               -178.6534677853               -178.6534669489
           1        2                 -9.3469543869                 -9.3469349339
           1        3                 -3.6740717178                 -3.6737809021
           2        4               -381.6907988396               -381.6907961121
           2        5                -18.4170028101                -18.4170027784
           2        6                 -7.2348965848                 -7.2348939532

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

  Preparations completed.
  max(cpu_time)          :      0.076 s.
  Wall clock time (cpu1) :      0.079 s.
------------------------------------------------------------

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

          Date     :  20191024, Time     :  160830.352
------------------------------------------------------------

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

  Initializing the k-points
          Using symmetry for reducing the k-points
  | k-points reduced from:      512 to      260
  | Number of k-points                             :       260
  The eigenvectors in the calculations are COMPLEX.
  | K-points in task   0:       260
  | Number of basis functions in the Hamiltonian integrals :      1278
  | Number of basis functions in a single unit cell        :        10
  | Number of centers in hartree potential         :      1762
  | Number of centers in hartree multipole         :      1648
  | Number of centers in electron density summation:      1166
  | Number of centers in basis integrals           :      1268
  | Number of centers in integrals                 :       369
  | Number of centers in hamiltonian               :      1166
  | Consuming       2583 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :        3375
  | Number of super-cells (after PM_index) [n_cells]             :         636
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         636
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :       21415
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  | Number of batches:      512
  | Maximal batch size:      78
  | Minimal batch size:      73
  | Average batch size:      75.906
  | Standard deviation of batch sizes:       1.445

  Integration load balanced across     1 MPI tasks.
  Work distribution over tasks is as follows:
  Task     0 has      38864 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 =              6.000000000000000 AA, multipole_radius_free =              6.023523403561800 AA.
  | Species        1: outer_partition_radius set to              6.023523403561800 AA .
  | Species        2: Confinement radius =              6.000000000000000 AA, multipole_radius_free =              6.058726835495003 AA.
  | Species        2: outer_partition_radius set to              6.058726835495003 AA .
  | Original list of interatomic distances with        1268 x       1268 entries is created.
  | Net number of integration points:    38864
  | of which are non-zero points    :    25868
  | Numerical average free-atom electrostatic potential    :    -21.54175104 eV
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :      12.0000000000
  | Integrated number of electrons on 3D grid     :      12.0037942959
  | Charge integration error                      :       0.0037942959
  | Normalization factor for density and gradient :       0.9996839086
  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
  | Maximal number of non-zero basis functions:      607 in task     0
  Allocating        0.416 MB for KS_eigenvector_complex
  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.545 s, elapsed        1.545 s
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work        1.283 s, elapsed        1.283 s
  Decreasing sparse matrix size:
   Tolerance:  9.999999824516700E-014
   Hamiltonian matrix
  | Array has    18316 nonzero elements out of    21415 elements
  | Sparsity factor is 0.145
   Overlap matrix
  | Array has    17122 nonzero elements out of    21415 elements
  | Sparsity factor is 0.200
  New size of hamiltonian matrix:       18335

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver.
  Overlap matrix is nonsingular
  | Lowest eigenvalue of overlap  :  0.23E+00
  | Highest eigenvalue of overlap :  0.53E+01
  Finished singularity check of overlap matrix
  | Time :     0.000 s
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Starting LAPACK eigensolver
  Finished solving standard eigenproblem
  | Time :     0.000 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -5.02857410eV
  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         -14.178090         -385.80546
      2       2.00000          -6.645491         -180.83302
      3       2.00000          -1.145490          -31.17036
      4       2.00000          -0.431637          -11.74545
      5       2.00000          -0.431637          -11.74545
      6       2.00000          -0.431637          -11.74545
      7       0.00000          -0.032410           -0.88191
      8       0.00000          -0.032410           -0.88191
      9       0.00000          -0.032410           -0.88191
     10       0.00000           0.016985            0.46220

  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    -11.74545259 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    -3.30170816 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      8.44374443 eV between HOMO at k-point 1 and LUMO at k-point 202
  | This appears to be an indirect band gap.
  | Smallest direct gap :     10.86354082 eV for k_point 1 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.
  Calculating total energy contributions from superposition of free atom densities.

  Total energy components:
  | Sum of eigenvalues            :         -47.26996908 Ha       -1286.28130399 eV
  | XC energy correction          :         -10.34049139 Ha        -281.37908715 eV
  | XC potential correction       :          13.61536452 Ha         370.49291918 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :           0.00000000 Ha           0.00000000 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.11864746 Ha       -2152.92793706 eV
  | Total energy, T -> 0          :         -79.11864746 Ha       -2152.92793706 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.11864746 Ha       -2152.92793706 eV

  Derived energy quantities:
  | Kinetic energy                :          78.84489422 Ha        2145.47873261 eV
  | Electrostatic energy          :        -147.62305029 Ha       -4017.02758252 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
  | Sum of eigenvalues per atom                           :        -643.14065200 eV
  | Total energy (T->0) per atom                          :       -1076.46396853 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.46396853 eV
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:            2

  End scf initialization - timings             :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. initialization               :       15.472 s          15.468 s
  | Boundary condition initialization          :        0.180 s           0.177 s
  | Integration                                :        2.828 s           2.828 s
  | Solution of K.-S. eqns.                    :        0.032 s           0.035 s
  | Grid partitioning                          :        0.128 s           0.128 s
  | Preloading free-atom quantities on grid    :        0.008 s           0.006 s
  | Free-atom superposition energy             :        0.736 s           0.738 s
  | Total energy evaluation                    :        0.000 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.783 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  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 #    1

  Date     :  20191024, Time     :  160845.820
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        1.433 s, elapsed        1.433 s
  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
  Pulay mixing of updated and previous charge densities.

  Evaluating partitioned Hartree potential by multipole expansion.
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.391002E-02
  Summing up the Hartree potential.
  | Estimated reciprocal-space cutoff momentum G_max:         4.05011788 bohr^-1 .
  | Reciprocal lattice points for long-range Hartree potential:      88
  Time summed over all CPUs for potential: real work        3.250 s, elapsed        3.250 s
  | RMS charge density error from multipole expansion :   0.496283E-02
  | Average real-space part of the electrostatic potential :      0.40676414 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.577 s, elapsed        1.577 s

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

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -4.27721589eV
  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         -14.052875         -382.39819
      2       2.00000          -6.688398         -182.00057
      3       2.00000          -1.120445          -30.48887
      4       2.00000          -0.378781          -10.30717
      5       2.00000          -0.378781          -10.30717
      6       2.00000          -0.378781          -10.30717
      7       0.00000          -0.033993           -0.92499
      8       0.00000          -0.033993           -0.92499
      9       0.00000          -0.033993           -0.92499
     10       0.00000           0.049779            1.35456

  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    -10.30716647 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    -3.00116190 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.30600457 eV between HOMO at k-point 1 and LUMO at k-point 202
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.38217994 eV for k_point 1 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            :         -46.84927173 Ha       -1274.83354661 eV
  | XC energy correction          :         -10.39115304 Ha        -282.75766090 eV
  | XC potential correction       :          13.68217187 Ha         372.31083965 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :          -0.41023790 Ha         -11.16314120 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.09204231 Ha       -2152.20397416 eV
  | Total energy, T -> 0          :         -79.09204231 Ha       -2152.20397416 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.09204231 Ha       -2152.20397416 eV

  Derived energy quantities:
  | Kinetic energy                :          78.89824002 Ha        2146.93034562 eV
  | Electrostatic energy          :        -147.59912929 Ha       -4016.37665888 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00356153 Ha          -0.09691414 eV
  | Sum of eigenvalues per atom                           :        -637.41677331 eV
  | Total energy (T->0) per atom                          :       -1076.10198708 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.10198708 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2142E+00
  | Change of sum of eigenvalues  :  0.1145E+02 eV
  | Change of total energy        :  0.7240E+00 eV

  End self-consistency iteration #     1       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                    :        6.676 s           6.676 s
  | Charge density update                      :        1.444 s           1.445 s
  | Density mixing & preconditioning           :        0.364 s           0.365 s
  | Hartree multipole update                   :        0.004 s           0.002 s
  | Hartree multipole summation                :        3.252 s           3.255 s
  | Integration                                :        1.580 s           1.578 s
  | Solution of K.-S. eqns.                    :        0.032 s           0.031 s
  | Total energy evaluation                    :        0.000 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.783 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  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     :  20191024, Time     :  160852.497
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        1.432 s, elapsed        1.432 s
  Integration grid: deviation in total charge (<rho> - N_e) =   6.039613E-14
  Pulay mixing of updated and previous charge densities.

  Evaluating partitioned Hartree potential by multipole expansion.
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.404609E-02
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        3.254 s, elapsed        3.254 s
  | RMS charge density error from multipole expansion :   0.783201E-02
  | Average real-space part of the electrostatic potential :      0.59220610 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.578 s, elapsed        1.578 s

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

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -4.03695114eV
  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    -10.00924889 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    -2.87820179 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     182 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.13104710 eV between HOMO at k-point 1 and LUMO at k-point 182
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.22839988 eV for k_point 1 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.

  Total energy components:
  | Sum of eigenvalues            :         -46.75940679 Ha       -1272.38819703 eV
  | XC energy correction          :         -10.39785029 Ha        -282.93990225 eV
  | XC potential correction       :          13.69089902 Ha         372.54831728 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :          -0.50069524 Ha         -13.62461080 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.09060481 Ha       -2152.16485790 eV
  | Total energy, T -> 0          :         -79.09060481 Ha       -2152.16485790 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.09060481 Ha       -2152.16485790 eV

  Derived energy quantities:
  | Kinetic energy                :          78.73595897 Ha        2142.51445348 eV
  | Electrostatic energy          :        -147.42871349 Ha       -4011.73940912 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00566349 Ha          -0.15411136 eV
  | Sum of eigenvalues per atom                           :        -636.19409851 eV
  | Total energy (T->0) per atom                          :       -1076.08242895 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.08242895 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.6725E-01
  | Change of sum of eigenvalues  :  0.2445E+01 eV
  | Change of total energy        :  0.3912E-01 eV

  End self-consistency iteration #     2       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                    :        6.664 s           6.666 s
  | Charge density update                      :        1.440 s           1.442 s
  | Density mixing & preconditioning           :        0.356 s           0.354 s
  | Hartree multipole update                   :        0.000 s           0.002 s
  | Hartree multipole summation                :        3.260 s           3.259 s
  | Integration                                :        1.580 s           1.578 s
  | Solution of K.-S. eqns.                    :        0.028 s           0.030 s
  | Total energy evaluation                    :        0.000 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.784 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  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     :  20191024, Time     :  160859.163
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        1.522 s, elapsed        1.522 s
  Integration grid: deviation in total charge (<rho> - N_e) =   8.881784E-15
  Pulay mixing of updated and previous charge densities.

  Evaluating partitioned Hartree potential by multipole expansion.
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.417953E-02
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        3.253 s, elapsed        3.253 s
  | RMS charge density error from multipole expansion :   0.102014E-01
  | Average real-space part of the electrostatic potential :      0.73329625 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.644 s, elapsed        1.644 s

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

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.89049851eV
  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     -9.89108810 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    -2.79260939 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     182 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.09847871 eV between HOMO at k-point 1 and LUMO at k-point 182
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.26716864 eV for k_point 1 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            :         -46.71953228 Ha       -1271.30315650 eV
  | XC energy correction          :         -10.39903318 Ha        -282.97209032 eV
  | XC potential correction       :          13.69235488 Ha         372.58793330 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :          -0.54054535 Ha         -14.70898732 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.09030744 Ha       -2152.15676592 eV
  | Total energy, T -> 0          :         -79.09030744 Ha       -2152.15676592 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.09030744 Ha       -2152.15676592 eV

  Derived energy quantities:
  | Kinetic energy                :          78.57224725 Ha        2138.05963106 eV
  | Electrostatic energy          :        -147.26352151 Ha       -4007.24430666 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00731531 Ha          -0.19905958 eV
  | Sum of eigenvalues per atom                           :        -635.65157825 eV
  | Total energy (T->0) per atom                          :       -1076.07838296 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.07838296 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3054E-01
  | Change of sum of eigenvalues  :  0.1085E+01 eV
  | Change of total energy        :  0.8092E-02 eV

  End self-consistency iteration #     3       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                    :        6.804 s           6.804 s
  | Charge density update                      :        1.536 s           1.533 s
  | Density mixing & preconditioning           :        0.336 s           0.336 s
  | Hartree multipole update                   :        0.000 s           0.003 s
  | Hartree multipole summation                :        3.256 s           3.257 s
  | Integration                                :        1.644 s           1.644 s
  | Solution of K.-S. eqns.                    :        0.028 s           0.031 s
  | Total energy evaluation                    :        0.000 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.784 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  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     :  20191024, Time     :  160905.967
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        1.516 s, elapsed        1.516 s
  Integration grid: deviation in total charge (<rho> - N_e) =   5.684342E-14
  Pulay mixing of updated and previous charge densities.

  Evaluating partitioned Hartree potential by multipole expansion.
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.409590E-02
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        3.251 s, elapsed        3.251 s
  | RMS charge density error from multipole expansion :   0.103594E-01
  | Average real-space part of the electrostatic potential :      0.74820561 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.644 s, elapsed        1.644 s

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

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.87372505eV
  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     -9.87302275 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    -2.78401082 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     182 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.08901194 eV between HOMO at k-point 1 and LUMO at k-point 182
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.25900554 eV for k_point 1 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            :         -46.71123901 Ha       -1271.07748515 eV
  | XC energy correction          :         -10.40054349 Ha        -283.01318796 eV
  | XC potential correction       :          13.69434943 Ha         372.64220784 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :          -0.54932601 Ha         -14.94792135 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.09031059 Ha       -2152.15685171 eV
  | Total energy, T -> 0          :         -79.09031059 Ha       -2152.15685171 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.09031059 Ha       -2152.15685171 eV

  Derived energy quantities:
  | Kinetic energy                :          78.58388938 Ha        2138.37642955 eV
  | Electrostatic energy          :        -147.27365648 Ha       -4007.52009330 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00732743 Ha          -0.19938939 eV
  | Sum of eigenvalues per atom                           :        -635.53874257 eV
  | Total energy (T->0) per atom                          :       -1076.07842585 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.07842585 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1672E-02
  | Change of sum of eigenvalues  :  0.2257E+00 eV
  | Change of total energy        : -0.8579E-04 eV

  End self-consistency iteration #     4       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                    :        6.788 s           6.787 s
  | Charge density update                      :        1.528 s           1.528 s
  | Density mixing & preconditioning           :        0.324 s           0.325 s
  | Hartree multipole update                   :        0.004 s           0.002 s
  | Hartree multipole summation                :        3.256 s           3.257 s
  | Integration                                :        1.644 s           1.644 s
  | Solution of K.-S. eqns.                    :        0.032 s           0.030 s
  | Total energy evaluation                    :        0.000 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.784 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  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     :  20191024, Time     :  160912.754
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        1.517 s, elapsed        1.517 s
  Integration grid: deviation in total charge (<rho> - N_e) =   5.329071E-14
  Pulay mixing of updated and previous charge densities.

  Evaluating partitioned Hartree potential by multipole expansion.
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.399482E-02
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        3.261 s, elapsed        3.261 s
  | RMS charge density error from multipole expansion :   0.103682E-01
  | Average real-space part of the electrostatic potential :      0.74932495 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.645 s, elapsed        1.645 s

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

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.87401026eV
  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     -9.87565240 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    -2.78399977 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.09165264 eV between HOMO at k-point 1 and LUMO at k-point 202
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.26359733 eV for k_point 1 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            :         -46.71165595 Ha       -1271.08883068 eV
  | XC energy correction          :         -10.40054103 Ha        -283.01312092 eV
  | XC potential correction       :          13.69434534 Ha         372.64209665 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :          -0.54890763 Ha         -14.93653665 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.09031077 Ha       -2152.15685670 eV
  | Total energy, T -> 0          :         -79.09031077 Ha       -2152.15685670 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.09031077 Ha       -2152.15685670 eV

  Derived energy quantities:
  | Kinetic energy                :          78.58379585 Ha        2138.37388434 eV
  | Electrostatic energy          :        -147.27356560 Ha       -4007.51762013 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00732747 Ha          -0.19939057 eV
  | Sum of eigenvalues per atom                           :        -635.54441534 eV
  | Total energy (T->0) per atom                          :       -1076.07842835 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.07842835 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.6530E-03
  | Change of sum of eigenvalues  : -0.1135E-01 eV
  | Change of total energy        : -0.4989E-05 eV

  End self-consistency iteration #     5       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                    :        6.796 s           6.797 s
  | Charge density update                      :        1.528 s           1.528 s
  | Density mixing & preconditioning           :        0.324 s           0.325 s
  | Hartree multipole update                   :        0.004 s           0.002 s
  | Hartree multipole summation                :        3.264 s           3.266 s
  | Integration                                :        1.644 s           1.645 s
  | Solution of K.-S. eqns.                    :        0.032 s           0.030 s
  | Total energy evaluation                    :        0.000 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.784 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  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     :  20191024, Time     :  160919.551
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        1.517 s, elapsed        1.517 s
  Integration grid: deviation in total charge (<rho> - N_e) =   9.947598E-14
  Pulay mixing of updated and previous charge densities.

  Evaluating partitioned Hartree potential by multipole expansion.
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.381153E-02
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        3.248 s, elapsed        3.248 s
  | RMS charge density error from multipole expansion :   0.103654E-01
  | Average real-space part of the electrostatic potential :      0.75034843 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.641 s, elapsed        1.641 s

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

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.87377110eV
  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     -9.87602502 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    -2.78395583 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.09206918 eV between HOMO at k-point 1 and LUMO at k-point 202
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.26451362 eV for k_point 1 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            :         -46.71155136 Ha       -1271.08598458 eV
  | XC energy correction          :         -10.40065585 Ha        -283.01624535 eV
  | XC potential correction       :          13.69449605 Ha         372.64619743 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :          -0.54904816 Ha         -14.94036059 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.09031083 Ha       -2152.15685818 eV
  | Total energy, T -> 0          :         -79.09031083 Ha       -2152.15685818 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.09031083 Ha       -2152.15685818 eV

  Derived energy quantities:
  | Kinetic energy                :          78.58435834 Ha        2138.38919038 eV
  | Electrostatic energy          :        -147.27401332 Ha       -4007.52980321 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00732704 Ha          -0.19937879 eV
  | Sum of eigenvalues per atom                           :        -635.54299229 eV
  | Total energy (T->0) per atom                          :       -1076.07842909 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.07842909 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1124E-03
  | Change of sum of eigenvalues  :  0.2846E-02 eV
  | Change of total energy        : -0.1482E-05 eV

  End self-consistency iteration #     6       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                    :        6.776 s           6.776 s
  | Charge density update                      :        1.528 s           1.528 s
  | Density mixing & preconditioning           :        0.320 s           0.321 s
  | Hartree multipole update                   :        0.004 s           0.002 s
  | Hartree multipole summation                :        3.252 s           3.253 s
  | Integration                                :        1.640 s           1.641 s
  | Solution of K.-S. eqns.                    :        0.032 s           0.030 s
  | Total energy evaluation                    :        0.000 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.784 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  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     :  20191024, Time     :  160926.327
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        1.517 s, elapsed        1.517 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.030287E-13
  Pulay mixing of updated and previous charge densities.

  Evaluating partitioned Hartree potential by multipole expansion.
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.379269E-02
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        3.250 s, elapsed        3.250 s
  | RMS charge density error from multipole expansion :   0.103654E-01
  | Average real-space part of the electrostatic potential :      0.75045954 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.643 s, elapsed        1.643 s

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

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.87373182eV
  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     -9.87598172 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    -2.78394651 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.09203521 eV between HOMO at k-point 1 and LUMO at k-point 202
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.26448040 eV for k_point 1 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            :         -46.71152891 Ha       -1271.08537374 eV
  | XC energy correction          :         -10.40066891 Ha        -283.01660074 eV
  | XC potential correction       :          13.69451319 Ha         372.64666401 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :          -0.54907472 Ha         -14.94108334 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.09031086 Ha       -2152.15685891 eV
  | Total energy, T -> 0          :         -79.09031086 Ha       -2152.15685891 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.09031086 Ha       -2152.15685891 eV

  Derived energy quantities:
  | Kinetic energy                :          78.58441618 Ha        2138.39076432 eV
  | Electrostatic energy          :        -147.27405812 Ha       -4007.53102248 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00732696 Ha          -0.19937683 eV
  | Sum of eigenvalues per atom                           :        -635.54268687 eV
  | Total energy (T->0) per atom                          :       -1076.07842945 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.07842945 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.4323E-05
  | Change of sum of eigenvalues  :  0.6108E-03 eV
  | Change of total energy        : -0.7279E-06 eV

  End self-consistency iteration #     7       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                    :        6.780 s           6.779 s
  | Charge density update                      :        1.528 s           1.527 s
  | Density mixing & preconditioning           :        0.320 s           0.321 s
  | Hartree multipole update                   :        0.004 s           0.002 s
  | Hartree multipole summation                :        3.252 s           3.255 s
  | Integration                                :        1.644 s           1.643 s
  | Solution of K.-S. eqns.                    :        0.032 s           0.031 s
  | Total energy evaluation                    :        0.000 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.784 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  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     :  20191024, Time     :  160933.106
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        1.521 s, elapsed        1.521 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.278977E-13
  Pulay mixing of updated and previous charge densities.

  Evaluating partitioned Hartree potential by multipole expansion.
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.379347E-02
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        3.251 s, elapsed        3.251 s
  | RMS charge density error from multipole expansion :   0.103654E-01
  | Average real-space part of the electrostatic potential :      0.75044591 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.650 s, elapsed        1.650 s

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

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.87375455eV
  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     -9.87602320 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    -2.78395588 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.09206731 eV between HOMO at k-point 1 and LUMO at k-point 202
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.26452550 eV for k_point 1 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            :         -46.71154270 Ha       -1271.08574905 eV
  | XC energy correction          :         -10.40066620 Ha        -283.01652705 eV
  | XC potential correction       :          13.69450962 Ha         372.64656670 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :          -0.54906006 Ha         -14.94068443 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.09031086 Ha       -2152.15685892 eV
  | Total energy, T -> 0          :         -79.09031086 Ha       -2152.15685892 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.09031086 Ha       -2152.15685892 eV

  Derived energy quantities:
  | Kinetic energy                :          78.58439858 Ha        2138.39028546 eV
  | Electrostatic energy          :        -147.27404323 Ha       -4007.53061733 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00732694 Ha          -0.19937627 eV
  | Sum of eigenvalues per atom                           :        -635.54287452 eV
  | Total energy (T->0) per atom                          :       -1076.07842946 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.07842946 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.5418E-05
  | Change of sum of eigenvalues  : -0.3753E-03 eV
  | Change of total energy        : -0.1440E-07 eV

  End self-consistency iteration #     8       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                    :        6.792 s           6.794 s
  | Charge density update                      :        1.532 s           1.532 s
  | Density mixing & preconditioning           :        0.324 s           0.323 s
  | Hartree multipole update                   :        0.000 s           0.002 s
  | Hartree multipole summation                :        3.256 s           3.256 s
  | Integration                                :        1.652 s           1.650 s
  | Solution of K.-S. eqns.                    :        0.028 s           0.031 s
  | Total energy evaluation                    :        0.000 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.784 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  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     :  20191024, Time     :  160939.900
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        1.522 s, elapsed        1.522 s
  Integration grid: deviation in total charge (<rho> - N_e) =  -2.486900E-14
  Pulay mixing of updated and previous charge densities.

  Evaluating partitioned Hartree potential by multipole expansion.
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.379362E-02
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        3.252 s, elapsed        3.252 s
  | RMS charge density error from multipole expansion :   0.103654E-01
  | Average real-space part of the electrostatic potential :      0.75044679 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.648 s, elapsed        1.648 s

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

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.87375174eV
  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     -9.87602075 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    -2.78395451 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     182 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.09206624 eV between HOMO at k-point 1 and LUMO at k-point 182
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.26452474 eV for k_point 1 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            :         -46.71154120 Ha       -1271.08570827 eV
  | XC energy correction          :         -10.40066634 Ha        -283.01653091 eV
  | XC potential correction       :          13.69450980 Ha         372.64657182 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :          -0.54906161 Ha         -14.94072648 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.09031086 Ha       -2152.15685893 eV
  | Total energy, T -> 0          :         -79.09031086 Ha       -2152.15685893 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.09031086 Ha       -2152.15685893 eV

  Derived energy quantities:
  | Kinetic energy                :          78.58440050 Ha        2138.39033784 eV
  | Electrostatic energy          :        -147.27404502 Ha       -4007.53066586 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00732694 Ha          -0.19937630 eV
  | Sum of eigenvalues per atom                           :        -635.54285413 eV
  | Total energy (T->0) per atom                          :       -1076.07842946 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.07842946 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2906E-06
  | Change of sum of eigenvalues  :  0.4078E-04 eV
  | Change of total energy        : -0.6793E-08 eV

  End self-consistency iteration #     9       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                    :        6.796 s           6.793 s
  | Charge density update                      :        1.536 s           1.533 s
  | Density mixing & preconditioning           :        0.320 s           0.322 s
  | Hartree multipole update                   :        0.004 s           0.003 s
  | Hartree multipole summation                :        3.256 s           3.256 s
  | Integration                                :        1.648 s           1.648 s
  | Solution of K.-S. eqns.                    :        0.028 s           0.031 s
  | Total energy evaluation                    :        0.000 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.784 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  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     :  20191024, Time     :  160946.693
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        1.520 s, elapsed        1.520 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.618528E-14
  Pulay mixing of updated and previous charge densities.

  Evaluating partitioned Hartree potential by multipole expansion.
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.379362E-02
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        3.255 s, elapsed        3.255 s
  | RMS charge density error from multipole expansion :   0.103654E-01
  | Average real-space part of the electrostatic potential :      0.75044680 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.650 s, elapsed        1.650 s

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

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.87375170eV
  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     -9.87602069 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    -2.78395450 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.09206619 eV between HOMO at k-point 1 and LUMO at k-point 202
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.26452467 eV for k_point 1 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            :         -46.71154118 Ha       -1271.08570774 eV
  | XC energy correction          :         -10.40066635 Ha        -283.01653099 eV
  | XC potential correction       :          13.69450981 Ha         372.64657193 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :          -0.54906163 Ha         -14.94072704 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.09031086 Ha       -2152.15685893 eV
  | Total energy, T -> 0          :         -79.09031086 Ha       -2152.15685893 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.09031086 Ha       -2152.15685893 eV

  Derived energy quantities:
  | Kinetic energy                :          78.58440053 Ha        2138.39033847 eV
  | Electrostatic energy          :        -147.27404504 Ha       -4007.53066640 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00732694 Ha          -0.19937630 eV
  | Sum of eigenvalues per atom                           :        -635.54285387 eV
  | Total energy (T->0) per atom                          :       -1076.07842946 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.07842946 eV

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.7991E-08
  | Change of sum of eigenvalues  :  0.5313E-06 eV
  | Change of total energy        : -0.7618E-10 eV

  Preliminary charge convergence reached. Turning off preconditioner.

  Electronic self-consistency reached - switching on the force computation.

  End self-consistency iteration #    10       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                    :        6.796 s           6.797 s
  | Charge density & force component update    :        1.532 s           1.532 s
  | Density mixing                             :        0.320 s           0.321 s
  | Hartree multipole update                   :        0.000 s           0.002 s
  | Hartree multipole summation                :        3.260 s           3.260 s
  | Integration                                :        1.652 s           1.650 s
  | Solution of K.-S. eqns.                    :        0.032 s           0.031 s
  | Total energy evaluation                    :        0.000 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.784 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  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     :  20191024, Time     :  160953.490
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work        1.520 s, elapsed        1.520 s
  Integration grid: deviation in total charge (<rho> - N_e) =   1.172396E-13
  Pulay mixing of updated and previous charge densities.

  Evaluating partitioned Hartree potential by multipole expansion.
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.379362E-02
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work       13.212 s, elapsed       13.212 s
  | RMS charge density error from multipole expansion :   0.103654E-01
  | Average real-space part of the electrostatic potential :      0.75044680 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work        1.647 s, elapsed        1.647 s

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

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -3.87375170eV
  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     -9.87602069 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    -2.78395450 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.09206619 eV between HOMO at k-point 1 and LUMO at k-point 202
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.26452467 eV for k_point 1 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            :         -46.71154118 Ha       -1271.08570773 eV
  | XC energy correction          :         -10.40066635 Ha        -283.01653099 eV
  | XC potential correction       :          13.69450981 Ha         372.64657194 eV
  | Free-atom electrostatic energy:         -35.12355151 Ha        -955.76046509 eV
  | Hartree energy correction     :          -0.54906163 Ha         -14.94072705 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :         -79.09031086 Ha       -2152.15685893 eV
  | Total energy, T -> 0          :         -79.09031086 Ha       -2152.15685893 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -79.09031086 Ha       -2152.15685893 eV

  Derived energy quantities:
  | Kinetic energy                :          78.58440053 Ha        2138.39033848 eV
  | Electrostatic energy          :        -147.27404504 Ha       -4007.53066641 eV
  | Energy correction for multipole
  | error in Hartree potential    :          -0.00732694 Ha          -0.19937630 eV
  | Sum of eigenvalues per atom                           :        -635.54285386 eV
  | Total energy (T->0) per atom                          :       -1076.07842946 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -1076.07842946 eV

  atomic forces [eV/Ang]:
  -----------------------
  atom #    1
   Hellmann-Feynman              :  0.328927E-12 -0.192745E-13  0.188501E-12
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     : -0.489832E-14  0.744780E-14 -0.153802E-13
   Pulay                         :  0.000000E+00  0.000000E+00  0.000000E+00
   ----------------------------------------------------------------
   Total forces(   1)            :  0.324029E-12 -0.118267E-13  0.173121E-12
  atom #    2
   Hellmann-Feynman              : -0.169147E-09  0.213744E-09 -0.301274E-10
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     : -0.127380E-13 -0.430766E-13  0.146679E-13
   Pulay                         :  0.000000E+00  0.000000E+00  0.000000E+00
   ----------------------------------------------------------------
   Total forces(   2)            : -0.169160E-09  0.213701E-09 -0.301127E-10


  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2835E-09
  | Change of sum of eigenvalues  :  0.9940E-08 eV
  | Change of total energy        :  0.0000E+00 eV
  | Change of forces              :  0.1939E-09 eV/A

  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         -14.045147         -382.18789
      2       2.00000          -6.672387         -181.56490
      3       2.00000          -1.112086          -30.26141
      4       2.00000          -0.362937           -9.87602
      5       2.00000          -0.362937           -9.87602
      6       2.00000          -0.362937           -9.87602
      7       0.00000          -0.022472           -0.61150
      8       0.00000          -0.022472           -0.61150
      9       0.00000          -0.022472           -0.61150
     10       0.00000           0.061201            1.66537

  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     -9.87602069 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    -2.78395450 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     202 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      7.09206619 eV between HOMO at k-point 1 and LUMO at k-point 202
  | This appears to be an indirect band gap.
  | Smallest direct gap :      9.26452467 eV for k_point 1 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.

  Self-consistency cycle converged.

  End self-consistency iteration #    11       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                    :       16.432 s          16.433 s
  | Charge density & force component update    :        1.532 s           1.531 s
  | Density mixing                             :        0.000 s           0.002 s
  | Hartree multipole update                   :        0.004 s           0.003 s
  | Hartree multipole summation                :       13.216 s          13.218 s
  | Integration                                :        1.648 s           1.647 s
  | Solution of K.-S. eqns.                    :        0.032 s           0.031 s
  | Total energy evaluation                    :        0.000 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage on task 0  :           0.784 MB
  | Peak value for overall tracked memory usage on task 0     :           4.928 MB after allocating wave
  | Largest tracked array allocation on task 0 so far         :           2.948 MB  when allocating hamiltonian_shell
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------
  |--------------------------------------------------------------------------
  | Final ELSI Output
  |--------------------------------------------------------------------------
  | ELSI Versioning Information:
  |   ELSI release date            :                               2017-05-27
  |   ELSI git commit (abbrev.)    :                                  ebfeac6
  |   Was git commit modified?     :                                    FALSE
  |   git commit message (abbrev.) :  Exposed JSON IO subroutines through the
  |   Source created on hostname   :                          node17.timewarp
  |   Source created at local date :                               2018-01-24
  |   Source created at local time :                                 05:47:11
  |   Name of code calling ELSI    :                                 FHI-aims
  |   Version of code calling ELSI :                                      N/A
  |   UUID for this run            :     40D3B4CF-D4D2-4D54-A2A4-22DC3B071DEE
  | 
  | Physical Properties
  |   Number of electrons          :                           0.12000000E+02
  |   Number of states             :                                       10
  | 
  | Matrix Properties
  |   Matrix format                :                              BLACS_DENSE
  |   Number of basis functions    :                                       10
  | 
  | Computational Details
  |   Parallel mode                :                              SINGLE_PROC
  |   Number of MPI tasks          :                                        1
  |   Solver requested             :                                     ELPA
  |   Was ELSI changed mid-run?    :                                     TRUE
  |   Number of ELSI calls         :                                     3120
  | 
  | Timings
  |   Timing Set:        Solver timings
  |   Number of timings: 3120
  |      #  system_clock [s]  elsi_tag             user_tag
  |      1             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |      2             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |      3             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |      4             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |      5             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |      6             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |      7             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |      8             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |      9             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     10             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     11             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     12             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     13             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     14             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     15             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     16             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     17             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     18             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     19             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     20             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     21             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     22             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     23             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     24             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     25             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     26             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     27             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     28             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     29             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     30             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     31             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     32             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     33             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     34             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     35             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     36             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     37             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     38             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     39             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     40             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     41             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     42             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     43             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     44             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     45             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     46             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     47             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     48             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     49             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     50             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     51             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     52             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     53             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     54             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     55             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     56             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     57             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     58             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     59             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     60             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     61             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     62             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     63             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     64             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     65             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     66             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     67             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     68             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     69             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     70             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     71             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     72             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     73             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     74             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     75             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     76             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     77             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     78             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     79             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     80             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     81             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     82             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     83             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     84             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     85             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     86             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     87             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     88             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     89             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     90             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     91             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     92             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     93             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     94             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     95             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     96             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     97             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     98             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |     99             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    100             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    101             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    102             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    103             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    104             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    105             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    106             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    107             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    108             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    109             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    110             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    111             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    112             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    113             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    114             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    115             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    116             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    117             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    118             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    119             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    120             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    121             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    122             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    123             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    124             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    125             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    126             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    127             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    128             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    129             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    130             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    131             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    132             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    133             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    134             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    135             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    136             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    137             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    138             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    139             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    140             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    141             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    142             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    143             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    144             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    145             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    146             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    147             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    148             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    149             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    150             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    151             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    152             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    153             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    154             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    155             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    156             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    157             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    158             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    159             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    160             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    161             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    162             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    163             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    164             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    165             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    166             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    167             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    168             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    169             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    170             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    171             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    172             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    173             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    174             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    175             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    176             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    177             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    178             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    179             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    180             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    181             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    182             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    183             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    184             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    185             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    186             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    187             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    188             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    189             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    190             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    191             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    192             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    193             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    194             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    195             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    196             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    197             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    198             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    199             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |    200             0.000  LAPACK_CMPLX         FHI-AIMS_SCF_INIT
  |   *** TO AVOID EXCESSIVE OUTPUT, ONLY 200 TIMINGS ARE SHOWN. ***
  |--------------------------------------------------------------------------
  | ELSI Project (c)  elsi-interchange.org
  |--------------------------------------------------------------------------
  Removing unitary transformations (pure translations, rotations) from forces on atoms.
  Atomic forces before filtering:
  | Net force on center of mass :  -0.168836E-09  0.213689E-09 -0.299396E-10 eV/A
  Atomic forces after filtering:
  | Net force on center of mass :  -0.519230E-25  0.623076E-25 -0.778845E-26 eV/A

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.215215685892915E+04 eV
  | Total energy corrected        :         -0.215215685892915E+04 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.215215685892915E+04 eV
  Total atomic forces (unitary forces cleaned) [eV/Ang]:
  |   1          0.847419868476384E-10         -0.106856391674123E-09          0.151429279774415E-10
  |   2         -0.847419868476385E-10          0.106856391674123E-09         -0.151429279774416E-10

  ------------------------------------ 
  Start decomposition of the XC Energy 
  ------------------------------------ 
  X and C from original XC functional choice 
  Hartree-Fock Energy :          0.000000000 Ha              0.000000000 eV
  X Energy            :         -9.595745759 Ha           -261.113527418 eV
  C Energy            :         -0.804920587 Ha            -21.903003576 eV
  Total XC Energy     :        -10.400666346 Ha           -283.016530994 eV
  ------------------------------------ 
  LDA X and C from self-consistent density 
  X Energy LDA        :         -9.595745759 Ha           -261.113527418 eV
  C Energy LDA        :         -0.804920587 Ha            -21.903003576 eV
  ------------------------------------ 
  End decomposition of the XC Energy 
  ------------------------------------ 

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

------------------------------------------------------------------------------
  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      :          -2152.156858929 eV
  | Final zero-broadening corrected energy (caution - metals only) :          -2152.156858929 eV
  | For reference only, the value of 1 Hartree used in FHI-aims is :             27.211384500 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


  The scalable eigensolver library ELPA was used in your run.
  ELPA is essential especially for large systems on hundreds or thousands of CPUs.
  For ELPA, please cite:

    Andreas Marek, Volker Blum, Rainer Johanni, Ville Havu, Bruno Lang,
    Thomas Auckenthaler, Alexander Heinecke, Hans-Joachim Bungartz, and Hermann Lederer,
    'The ELPA Library - Scalable Parallel Eigenvalue Solutions
    for Electronic Structure Theory and Computational Science'
    The Journal of Physics: Condensed Matter 26, 213201 (2014).
    http://dx.doi.org/10.1088/0953-8984/26/21/213201


  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

  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     :  20191024, Time     :  161009.941

          Computational steps:
          | Number of self-consistency cycles          :           11
          | Number of SCF (re)initializations          :            1

          Detailed time accounting                     :  max(cpu_time)    wall_clock(cpu1)
          | Total time                                 :       99.672 s          99.674 s
          | Preparation time                           :        0.076 s           0.079 s
          | Boundary condition initalization           :        0.180 s           0.177 s
          | Grid partitioning                          :        0.128 s           0.128 s
          | Preloading free-atom quantities on grid    :        0.008 s           0.006 s
          | Free-atom superposition energy             :        0.736 s           0.738 s
          | Total time for integrations                :       20.804 s          20.796 s
          | Total time for solution of K.-S. equations :        0.368 s           0.372 s
          | Total time for density & force components  :       16.664 s          16.659 s
          | Total time for mixing & preconditioning    :        3.308 s           3.315 s
          | Total time for Hartree multipole update    :        0.028 s           0.025 s
          | Total time for Hartree multipole sum       :       45.780 s          45.792 s
          | Total time for total energy evaluation     :        0.000 s           0.005 s
          | Total time for scaled ZORA corrections     :        0.000 s           0.000 s

          Partial memory accounting:
          | Residual value for overall tracked memory usage across tasks :           0.000 MB (should be 0.000 MB)
          | Peak values for overall tracked memory usage (after allocating wave):
          |   Minimum:        4.928 MB (on task 1)
          |   Maximum:        4.928 MB (on task 1)
          |   Average:        4.928 MB
          | Largest tracked array allocation (hamiltonian_shell):
          |   Minimum:        2.948 MB (on task 1)
          |   Maximum:        2.948 MB (on task 1)
          |   Average:        2.948 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.
------------------------------------------------------------
