------------------------------------------------------------
  | Number of atoms                   :        2
  | Number of spin channels           :        1

------------------------------------------------------------
          Reading geometry description geometry.in.
------------------------------------------------------------
  Found relaxation constraint for atom      1: All coordinates fixed.
  Found relaxation constraint for atom      2: All coordinates fixed.
  | The smallest distance between any two atoms is         2.51407175 AA.
  | The first atom of this pair is atom number                      1 .
  | The second atom of this pair is atom number                     2 .
  | Wigner-Seitz cell of the first atom image           0     0     0 .
  | (The Wigner-Seitz cell of the second atom is 0 0 0  by definition.)

  Symmetry information by spglib:
  | Precision set to  0.1E-04
  | Number of Operations  : 48
  | Space group           : 227
  | International         : Fd-3m
  | Schoenflies           : Oh^7
  Input structure read successfully.
  The structure contains        2 atoms,  and a total of         28.000 electrons.

  Input geometry:
  | Unit cell:
  |        0.00000000        2.90300000        2.90300000
  |        2.90300000        0.00000000        2.90300000
  |        2.90300000        2.90300000        0.00000000
  | Atomic structure:
  |       Atom                x [A]            y [A]            z [A]
  |    1: Species Si            0.00000000        0.00000000        0.00000000
  |    2: Species Si            1.45150000        1.45150000        1.45150000

  Lattice parameters for 3D lattice (in Angstroms) :     4.105462    4.105462    4.105462
  Angle(s) between unit vectors (in degrees)       :    60.000000   60.000000   60.000000


  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -1.082188  1.082188  1.082188
  | Reciprocal lattice vector 2:  1.082188 -1.082188  1.082188
  | Reciprocal lattice vector 3:  1.082188  1.082188 -1.082188
  | Unit cell volume                               :   0.489295E+02  A^3

 
  Finished reading input file 'control.in'.
 

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

  MPI_IN_PLACE appears to work with this MPI implementation.
  | Keeping use_mpi_in_place .true. (see manual).
  Target number of points in a grid batch is not set. Defaulting to  100
  Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning.
  Batch size limit is not set. Defaulting to    200
  By default, will store active basis functions for each batch.
  If in need of memory, prune_basis_once .false. can be used to disable this option.
  communication_type for Hartree potential was not specified.
  Defaulting to calc_hartree .
  Defaulting to Pulay charge density mixer.
  Pulay mixer: Number of relevant iterations not set.
  Defaulting to    8 iterations.
  Pulay mixer: Number of initial linear mixing iterations not set.
  Defaulting to    0 iterations.
  Work space size for distributed Hartree potential not set.
  Defaulting to   0.200000E+03 MB.
  Mixing parameter for charge density mixing has not been set.
  Using default: charge_mix_param =     0.0500.
  The mixing parameter will be adjusted in iteration number     2 of the first full s.c.f. cycle only.
  Algorithm-dependent basis array size parameters:
  | n_max_pulay                         :        8
  Maximum number of self-consistency iterations not provided.
  Presetting  1000 iterations.
  Presetting a factor      1.000 between actual scf density residual
  and density convergence criterion sc_accuracy_rho below which sc_init_iter
  takes no effect.
  No maximum number of relaxation steps, defaulting to     1000
  Default initial Hessian is Lindh matrix (thres = 15.00) plus  0.200000E+01 eV/A^2 times unity.
  No maximum energy tolerance for TRM/BFGS moves, defaulting to   0.100000E-02
  Maximum energy tolerance by which TRM/BFGS trajectory may increase over multiple steps:   0.300000E-02
  No harmonic length scale. Defaulting to   0.250000E-01 A.
  No trust radius initializer. Defaulting to   0.200000E+00 A.
  Unit cell relaxation: Unit cell will be relaxed fully.
  Unit cell relaxation: Analytical stress will be used.
  Analytical stress will be computed.
  Analytical stress calculation: Only the upper triangle is calculated.
                                 Final output is symmetrized.
  Analytical stress calculation: scf convergence accuracy of stress not set.
                                 Analytical stress self-consistency will not be checked explicitly.
                                 Be sure to set other criteria like sc_accuracy_rho tight enough.
  Forces evaluation will include force correction term due to incomplete self-consistency (default).
  Force calculation: scf convergence accuracy of forces not set.
  Defaulting to 'sc_accuracy_forces not_checked'.
  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 occupation type (smearing scheme) given. Defaulting to Gaussian broadening, width =  0.1000E-01 eV.
  The width will be adjusted in iteration number     2 of the first full s.c.f. cycle only.
  S.C.F. convergence parameters will be adjusted in iteration number     2 of the first full s.c.f. cycle only.
  No accuracy for occupation numbers given. Defaulting to  0.1000E-12.
  No threshold value for occupation numbers given. Defaulting to  0.0000E+00.
  No accuracy for fermi level given. Defaulting to  0.1000E-19.
  Maximum # of iterations to find E_F not set. Defaulting to  200.
  Preferred method for the eigenvalue solver ('KS_method') not specified in 'control.in'.
  Defaulting to serial version, LAPACK (via ELSI), since more k-points than CPUs available.
  Will not use alltoall communication since running on < 1024 CPUs.
  Threshold for basis singularities not set.
  Default threshold for basis singularities:  0.1000E-04
  partition_type (choice of integration weights) for integrals was not specified.
  | Using a version of the partition function of Stratmann and coworkers ('stratmann_sparse').
  | At each grid point, the set of atoms used to build the partition table is smoothly restricted to
  | only those atoms whose free-atom density would be non-zero at that grid point.
  Partitioning for Hartree potential was not defined. Using partition_type for integrals.
  | Adjusted default value of keyword multip_moments_threshold to:       0.10000000E-11
  | This value may affect high angular momentum components of the Hartree potential in periodic systems.
  Spin handling was not defined in control.in. Defaulting to unpolarized case.
  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
  No special mixing parameter while Kerker preconditioner is on.
  Using default: charge_mix_param =     0.0500.
  No q(lm)/r^(l+1) cutoff set for long-range Hartree potential.
  | Using default value of  0.100000E-09 .
  | Verify using the multipole_threshold keyword.
  Defaulting to new monopole extrapolation.
  Density update method: automatic selection selected.
  Using density matrix based charge density update.
  Using density matrix based charge density update.
  Using packed matrix style: index .
  Geometry relaxation: A file "geometry.in.next_step" is written out by default after each step.
  | This file contains the geometry of the current relaxation step as well as
  | the current Hessian matrix needed to restart the relaxation algorithm.
  | If you do not want part or all of this information, use the keywords
  | "write_restart_geometry" or "hessian_to_restart_geometry" to switch the output off.
  Defaulting to use time-reversal symmetry for k-point grid.
  Charge integration errors on the 3D integration grid will be compensated
  by explicit normalization and distribution of residual charges.
  Use the "compensate_multipole_errors" flag to change this behaviour.
  Set 'collect_eigenvectors' to be '.true.' for all serial calculations. This is mandatory.
  Set 'collect_eigenvectors' to be '.true.' for KS_method lapack_fast and serial.
 
  Consistency checks for the contents of geometry.in are next.
 

  Range separation radius for Ewald summation (hartree_convergence_parameter):      4.18308528 bohr.
  Number of empty states per atom not set in control.in - providing a guess from actual geometry.
  | Total number of empty states used during s.c.f. cycle:        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  :        9
  | Maximum number of basis functions            :       50
  | Number of Kohn-Sham states (occupied + empty):       20
------------------------------------------------------------

------------------------------------------------------------
          Preparing all fixed parts of the calculation.
------------------------------------------------------------
  Assembling full basis from fixed parts.
  | Species Si :   atomic orbital   1 s accepted.
  | Species Si :   atomic orbital   2 s accepted.
  | Species Si :    ionic orbital   3 s accepted.
  | Species Si :   atomic orbital   3 s accepted.
  | Species Si :   atomic orbital   2 p accepted.
  | Species Si :   atomic orbital   3 p accepted.
  | Species Si :    hydro orbital   2 p accepted.
  | Species Si :    hydro orbital   3 d accepted.
  | Species Si :    hydro orbital   4 f accepted.
 
  Basis size parameters after reduction:
  | Total number of radial functions:        9
  | Total number of basis functions :       50
 
  Per-task memory consumption for arrays in subroutine allocate_ext:
  |           3.102808MB.
  Testing on-site integration grid accuracy.
  |  Species  Function  <phi|h_atom|phi> (log., in eV)  <phi|h_atom|phi> (rad., in eV)
           1        1              -1782.1189727076              -1782.1182429251
           1        2               -138.4506350693               -138.4506310079
           1        3                -10.3030408815                -10.3029120678
           1        4                  5.0238999146                  4.9457540310 ***
           1        5                -95.3009689499                -95.3009689315
           1        6                 -3.9266496564                 -3.9420918374
           1        7                  6.3453628447                  6.1632372158 ***
           1        8                  6.2883050744                  6.2861881409
           1        9                 19.3222464920                 19.3177041052
 * Note: Onsite integrals marked "***" above are less accurate than
 * onsite_accuracy_threshold =    0.03000 eV. Usually, this is harmless.
 * When in doubt, tighten the "radial" and/or "radial_multiplier" flags to check.

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

  Preparations completed.
  max(cpu_time)          :      0.156 s.
  Wall clock time (cpu1) :      0.158 s.
------------------------------------------------------------

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

          Date     :  20211125, Time     :  085915.988
------------------------------------------------------------

  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:       64 to       36
  | Number of k-points                             :        36
  The eigenvectors in the calculations are COMPLEX.
  | K-points in task   0:         9
  | K-points in task   1:         9
  | K-points in task   2:         9
  | K-points in task   3:         9
  | Number of basis functions in the Hamiltonian integrals :      1667
  | Number of basis functions in a single unit cell        :        50
  | Number of centers in hartree potential         :       708
  | Number of centers in hartree multipole         :       228
  | Number of centers in electron density summation:       190
  | Number of centers in basis integrals           :       191
  | Number of centers in integrals                 :       101
  | Number of centers in hamiltonian               :       190
  | Consuming         63 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :        2197
  | Number of super-cells (after PM_index) [n_cells]             :         112
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         112
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :       76959

  Initializing relaxation algorithms.
  Finished initialization of distributed Hessian storage.
  | Global dimension:         9
  | BLACS block size:         3
  | Number of workers:        3

  | Estimated reciprocal-space cutoff momentum G_max:         2.22382389 bohr^-1 .
  | Reciprocal lattice points for long-range Hartree potential:      58
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  | Number of batches:      149
  | Maximal batch size:     111
  | Minimal batch size:      52
  | Average batch size:      75.221
  | Standard deviation of batch sizes:      14.751

  Integration load balanced across     4 MPI tasks.
  Work distribution over tasks is as follows:
  Task     0 has       2838 integration points.
  Task     1 has       2808 integration points.
  Task     2 has       2756 integration points.
  Task     3 has       2806 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 =              4.999999999999999 AA, multipole_radius_free =              5.000694715736543 AA.
  | Species        1: outer_partition_radius set to              5.000694715736543 AA .
  | The sparse table of interatomic distances needs        180.43 kbyte instead of       291.85 kbyte of memory.
  | Net number of integration points:    11208
  | of which are non-zero points    :    10044
  | Numerical average free-atom electrostatic potential    :    -10.75398040 eV
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :      28.0000000000
  | Integrated number of electrons on 3D grid     :      28.0029650744
  | Charge integration error                      :       0.0029650744
  | Normalization factor for density and gradient :       0.9998941157
  Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      28.0000000000
  | Integrated number of electrons on 3D grid     :      28.0029650744
  | Charge integration error                      :       0.0029650744
  | Normalization factor for density and gradient :       0.9998941157
  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
  | Maximal number of non-zero basis functions:      584 in task     0
  | Maximal number of non-zero basis functions:      598 in task     1
  | Maximal number of non-zero basis functions:      561 in task     2
  | Maximal number of non-zero basis functions:      603 in task     3
  Decreasing sparse matrix size:
  | Tolerance:  0.1000E-12
  Hamiltonian matrix
  | Array has    63794 nonzero elements out of    76959 elements
  | Sparsity factor is 0.171
  Overlap matrix
  | Array has    60586 nonzero elements out of    76959 elements
  | Sparsity factor is 0.213
  New size of hamiltonian matrix:       64295

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -5.90347327 eV
  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000         -65.503820        -1782.44962
      2       2.00000         -65.503820        -1782.44962
      3       2.00000          -5.103209         -138.86538
      4       2.00000          -5.103099         -138.86239
      5       2.00000          -3.517470          -95.71524
      6       2.00000          -3.517470          -95.71524
      7       2.00000          -3.517470          -95.71524
      8       2.00000          -3.517194          -95.70771
      9       2.00000          -3.517194          -95.70771
     10       2.00000          -3.517194          -95.70771
     11       2.00000          -0.609665          -16.58982
     12       2.00000          -0.219018           -5.95979
     13       2.00000          -0.219018           -5.95979
     14       2.00000          -0.219018           -5.95979
     15       0.00000          -0.177544           -4.83123
     16       0.00000          -0.123181           -3.35194
     17       0.00000          -0.123181           -3.35194
     18       0.00000          -0.123181           -3.35194
     19       0.00000           0.073597            2.00267
     20       0.00000           0.076566            2.08347

  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     -5.95978655 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    -5.07217954 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:      23 at    0.500000    0.000000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.88760702 eV between HOMO at k-point 1 and LUMO at k-point 23
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.12855733 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  Calculating total energy contributions from superposition of free atom densities.

  Total energy components:
  | Sum of eigenvalues            :        -327.70170300 Ha       -8917.21704166 eV
  | XC energy correction          :         -39.56277163 Ha       -1076.55779082 eV
  | XC potential correction       :          52.26963612 Ha        1422.32916613 eV
  | Free-atom electrostatic energy:        -263.72617026 Ha       -7176.35422165 eV
  | Hartree energy correction     :           0.00000000 Ha           0.00000000 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :        -578.72100877 Ha      -15747.79988800 eV
  | Total energy, T -> 0          :        -578.72100877 Ha      -15747.79988800 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :        -578.72100877 Ha      -15747.79988800 eV

  Derived energy quantities:
  | Kinetic energy                :         579.47126660 Ha       15768.21544202 eV
  | Electrostatic energy          :       -1118.62950374 Ha      -30439.45753920 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
  | Sum of eigenvalues per atom                           :       -4458.60852083 eV
  | Total energy (T->0) per atom                          :       -7873.89994400 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -7873.89994400 eV
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:            2
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 :  0.00E+00 |  0.99E-01 |   0.76E+00 |  0.14E-01 |             . |        0.610 s |        0.610 s
  SCF    2 :  0.00E+00 |  0.94E-01 |   0.13E+02 |  0.11E+00 |             . |        0.715 s |        0.715 s

  Total energy components:
  | Sum of eigenvalues            :        -327.18658594 Ha       -8903.19999328 eV
  | XC energy correction          :         -39.60465510 Ha       -1077.69749783 eV
  | XC potential correction       :          52.32469245 Ha        1423.82732522 eV
  | Free-atom electrostatic energy:        -263.72617026 Ha       -7176.35422165 eV
  | Hartree energy correction     :          -0.52376689 Ha         -14.25242221 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :        -578.71648573 Ha      -15747.67680975 eV
  | Total energy, T -> 0          :        -578.71648573 Ha      -15747.67680975 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :        -578.71648573 Ha      -15747.67680975 eV

  Derived energy quantities:
  | Kinetic energy                :         579.45448244 Ha       15767.75872183 eV
  | Electrostatic energy          :       -1118.56631307 Ha      -30437.73803374 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00884809 Ha           0.24076872 eV
  | Sum of eigenvalues per atom                           :       -4451.59999664 eV
  | Total energy (T->0) per atom                          :       -7873.83840487 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -7873.83840487 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -5.48584615 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    -4.77274565 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:       3 at    0.000000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.71310050 eV between HOMO at k-point 1 and LUMO at k-point 3
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.12549766 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -5.08925643 eV

  Self-consistency cycle not yet converged - restarting mixer to attempt better convergence.

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x         0.00000000       0.00000000       0.00000000           |
  |  y         0.00000000       0.00000000       0.00000000           |
  |  z         0.00000000       0.00000000       0.00000000           |
  |                                                                   |
  |  Pressure:       0.00000000   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.157476768097464E+05 eV
  | Total energy corrected        :         -0.157476768097464E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.157476768097464E+05 eV
  Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]:
  |    1          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00
  |    2          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00

  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :        2.127 s           2.127 s
  No geometry change - only restart of scf mixer after initial iterations.

------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20211125, Time     :  085918.116
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 :  0.00E+00 |  0.92E-01 |  -0.89E+04 | -0.16E+05 |             . |        0.719 s |        0.719 s
  SCF    2 :  0.00E+00 |  0.72E-02 |   0.87E+00 |  0.29E-03 |             . |        0.542 s |        0.543 s
  SCF    3 :  0.00E+00 |  0.53E-02 |   0.25E+01 |  0.33E-04 |             . |        0.573 s |        0.573 s
  SCF    4 :  0.00E+00 |  0.10E-02 |   0.34E+00 | -0.17E-03 |             . |        0.578 s |        0.579 s
  SCF    5 :  0.00E+00 |  0.42E-03 |  -0.17E-01 | -0.72E-05 |             . |        0.550 s |        0.550 s
  SCF    6 :  0.00E+00 |  0.30E-04 |  -0.86E-02 |  0.18E-05 |             . |        0.582 s |        0.581 s
  SCF    7 :  0.00E+00 |  0.13E-04 |  -0.83E-03 | -0.41E-06 |             . |        0.596 s |        0.596 s
  SCF    8 :  0.00E+00 |  0.99E-06 |  -0.28E-03 | -0.50E-07 |             . |        0.595 s |        0.595 s
  SCF    9 :  0.00E+00 |  0.40E-07 |  -0.38E-04 |  0.38E-08 |      0.16E-08 |        1.630 s |        1.630 s
  SCF   10 :  0.00E+00 |  0.52E-07 |   0.23E-04 | -0.73E-08 |      0.74E-11 |        9.821 s |        9.899 s

  Total energy components:
  | Sum of eigenvalues            :        -327.49092018 Ha       -8911.48134934 eV
  | XC energy correction          :         -39.58200283 Ha       -1077.08109828 eV
  | XC potential correction       :          52.29473091 Ha        1423.01203022 eV
  | Free-atom electrostatic energy:        -263.72617026 Ha       -7176.35422165 eV
  | Hartree energy correction     :          -0.21169424 Ha          -5.76049325 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :        -578.71605659 Ha      -15747.66513229 eV
  | Total energy, T -> 0          :        -578.71605659 Ha      -15747.66513229 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :        -578.71605659 Ha      -15747.66513229 eV

  Derived energy quantities:
  | Kinetic energy                :         579.16650358 Ha       15759.92241846 eV
  | Electrostatic energy          :       -1118.30055734 Ha      -30430.50645248 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00989114 Ha           0.26915162 eV
  | Sum of eigenvalues per atom                           :       -4455.74067467 eV
  | Total energy (T->0) per atom                          :       -7873.83256615 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -7873.83256615 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -5.55820062 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    -4.83039390 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:      30 at    0.500000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.72780672 eV between HOMO at k-point 1 and LUMO at k-point 30
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.09068260 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -5.13910510 eV

  Self-consistency cycle converged.

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x         0.07748922      -0.00000000      -0.00000000           |
  |  y        -0.00000000       0.07748923       0.00000000           |
  |  z        -0.00000000       0.00000000       0.07748923           |
  |                                                                   |
  |  Pressure:      -0.07748922   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.157476651322907E+05 eV
  | Total energy corrected        :         -0.157476651322907E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.157476651322907E+05 eV
  Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]:
  |    1          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00
  |    2          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00

  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       16.677 s          16.800 s

------------------------------------------------------------
  Geometry optimization: Attempting to predict improved coordinates.

  +-------------------------------------------------------------------+
  | Generalized derivatives on lattice vectors [eV/A]                 |
  +-------------------------------------------------------------------+
  |lattice_vector      -0.65303334       0.65303341       0.65303341  |
  |lattice_vector       0.65303334      -0.65303341       0.65303341  |
  |lattice_vector       0.65303334       0.65303341      -0.65303341  |
  +-------------------------------------------------------------------+
  | Forces on lattice vectors cleaned from atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector       0.65303334      -0.65303341      -0.65303341  |
  |lattice_vector      -0.65303334       0.65303341      -0.65303341  |
  |lattice_vector      -0.65303334      -0.65303341       0.65303341  |
  +-------------------------------------------------------------------+
  Net remaining forces (excluding translations, rotations) in present geometry:
  || Forces on atoms   || =   0.000000E+00 eV/A.
  || Forces on lattice || =   0.653033E+00 eV/A^3.
  Maximum force component is  0.653033E+00 eV/A.
  Present geometry is not yet converged.

  Relaxation step number      1: Predicting new coordinates.

  Advancing geometry using trust radius method.
  Allocating        0.137 MB for stored_KS_eigenvector_complex
  | Hessian eigenvalues (eV/A^2): 7.54E+00 ... 3.02E+01
  | Use Quasi-Newton step of length |H^-1 F| = 1.06E-01 A.
  Finished advancing geometry
  | Time :      0.002 s
  Updated atomic structure:
                         x [A]             y [A]             z [A]
  lattice_vector        -0.00000000        2.85968266        2.85968266
  lattice_vector         2.85968267        0.00000000        2.85968267
  lattice_vector         2.85968267        2.85968267        0.00000000

            atom         0.00000000        0.00000000        0.00000000  Si
            atom         1.42984133        1.42984133        1.42984133  Si

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Si
       atom_frac         0.25000000        0.25000000        0.25000000  Si
------------------------------------------------------------
  Writing the current geometry to file "geometry.in.next_step".
  Writing estimated Hessian matrix to file 'hessian.aims'

  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -1.098581  1.098581  1.098581
  | Reciprocal lattice vector 2:  1.098581 -1.098581  1.098581
  | Reciprocal lattice vector 3:  1.098581  1.098581 -1.098581
  | Unit cell volume                               :   0.467717E+02  A^3

  Range separation radius for Ewald summation (hartree_convergence_parameter):      4.11545013 bohr.

------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20211125, Time     :  085934.920
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 :  0.00E+00 |  0.93E-01 |  -0.89E+04 | -0.16E+05 |             . |        0.794 s |        0.798 s
  SCF    2 :  0.00E+00 |  0.26E-02 |   0.33E-01 |  0.69E-05 |             . |        0.685 s |        0.685 s
  SCF    3 :  0.00E+00 |  0.22E-02 |   0.22E-01 | -0.52E-05 |             . |        0.637 s |        0.637 s
  SCF    4 :  0.00E+00 |  0.65E-03 |  -0.24E+00 |  0.80E-04 |             . |        0.561 s |        0.561 s
  SCF    5 :  0.00E+00 |  0.12E-03 |  -0.13E-01 |  0.28E-04 |             . |        0.635 s |        0.635 s
  SCF    6 :  0.00E+00 |  0.21E-04 |  -0.62E-02 |  0.34E-05 |             . |        0.617 s |        0.617 s
  SCF    7 :  0.00E+00 |  0.43E-05 |  -0.93E-03 |  0.15E-06 |             . |        0.632 s |        0.632 s
  SCF    8 :  0.00E+00 |  0.18E-05 |   0.22E-03 | -0.29E-06 |             . |        0.663 s |        0.663 s
  SCF    9 :  0.00E+00 |  0.93E-07 |   0.21E-04 | -0.13E-07 |             . |        0.632 s |        0.632 s
  SCF   10 :  0.00E+00 |  0.21E-08 |  -0.42E-06 | -0.18E-09 |      0.39E-07 |        1.432 s |        1.432 s
  SCF   11 :  0.00E+00 |  0.19E-08 |  -0.14E-06 |  0.14E-09 |      0.38E-09 |       10.714 s |       11.009 s

  Total energy components:
  | Sum of eigenvalues            :        -327.49882114 Ha       -8911.69634546 eV
  | XC energy correction          :         -39.60865010 Ha       -1077.80620732 eV
  | XC potential correction       :          52.32976093 Ha        1423.96524533 eV
  | Free-atom electrostatic energy:        -263.64499584 Ha       -7174.14535343 eV
  | Hartree energy correction     :          -0.29910234 Ha          -8.13898879 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :        -578.72180850 Ha      -15747.82164968 eV
  | Total energy, T -> 0          :        -578.72180850 Ha      -15747.82164968 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :        -578.72180850 Ha      -15747.82164968 eV

  Derived energy quantities:
  | Kinetic energy                :         579.26671769 Ha       15762.64938306 eV
  | Electrostatic energy          :       -1118.37987609 Ha      -30432.66482542 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.01092259 Ha           0.29721878 eV
  | Sum of eigenvalues per atom                           :       -4455.84817273 eV
  | Total energy (T->0) per atom                          :       -7873.91082484 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -7873.91082484 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -5.60475631 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    -4.74972331 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:      25 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.85503300 eV between HOMO at k-point 1 and LUMO at k-point 25
  | This appears to be an indirect band gap.
  | Smallest direct gap :      1.53782130 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -5.49212418 eV

  Self-consistency cycle converged.

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x         0.06610904       0.00000000       0.00000000           |
  |  y         0.00000000       0.06610905      -0.00000000           |
  |  z         0.00000000      -0.00000000       0.06610905           |
  |                                                                   |
  |  Pressure:      -0.06610904   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.157478216496768E+05 eV
  | Total energy corrected        :         -0.157478216496768E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.157478216496768E+05 eV
  Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]:
  |    1          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00
  |    2          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00

  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       18.625 s          19.045 s

------------------------------------------------------------
  Geometry optimization: Attempting to predict improved coordinates.

  +-------------------------------------------------------------------+
  | Generalized derivatives on lattice vectors [eV/A]                 |
  +-------------------------------------------------------------------+
  |lattice_vector      -0.54062550       0.54062557       0.54062557  |
  |lattice_vector       0.54062550      -0.54062558       0.54062558  |
  |lattice_vector       0.54062550       0.54062558      -0.54062558  |
  +-------------------------------------------------------------------+
  | Forces on lattice vectors cleaned from atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector       0.54062550      -0.54062557      -0.54062557  |
  |lattice_vector      -0.54062550       0.54062558      -0.54062558  |
  |lattice_vector      -0.54062550      -0.54062558       0.54062558  |
  +-------------------------------------------------------------------+
  Net remaining forces (excluding translations, rotations) in present geometry:
  || Forces on atoms   || =   0.000000E+00 eV/A.
  || Forces on lattice || =   0.540626E+00 eV/A^3.
  Maximum force component is  0.540626E+00 eV/A.
  Present geometry is not yet converged.

  Relaxation step number      2: Predicting new coordinates.

  Advancing geometry using trust radius method.
  | True / expected gain: -1.57E-01 eV / -8.49E-02 eV =    1.8444
  | Harmonic / expected gain: -1.55E-01 eV / -8.49E-02 eV =    1.8279
  | Hessian eigenvalues (eV/A^2): 2.35E+00 ... 3.02E+01
  | Step |H^-1 F|=5.10E-01 A reduced to |(H+3.83E+00eV/A^2)^-1 F|=2.00E-01 A.
  Finished advancing geometry
  | Time :      0.001 s
  Updated atomic structure:
                         x [A]             y [A]             z [A]
  lattice_vector         0.01637727        2.77885841        2.77885841
  lattice_vector         2.77885843        0.01637729        2.77885842
  lattice_vector         2.77885843        2.77885842        0.01637729

            atom         0.00000000        0.00000000        0.00000000  Si
            atom         1.39352353        1.39352353        1.39352353  Si

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Si
       atom_frac         0.25000000        0.25000000        0.25000000  Si
------------------------------------------------------------
  Writing the current geometry to file "geometry.in.next_step".
  Writing estimated Hessian matrix to file 'hessian.aims'

  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -1.140577  1.133895  1.133895
  | Reciprocal lattice vector 2:  1.133895 -1.140577  1.133895
  | Reciprocal lattice vector 3:  1.133895  1.133895 -1.140577
  | Unit cell volume                               :   0.425376E+02  A^3

  Range separation radius for Ewald summation (hartree_convergence_parameter):      3.97585847 bohr.

------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20211125, Time     :  085953.967
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 :  0.00E+00 |  0.98E-01 |  -0.89E+04 | -0.16E+05 |             . |        0.945 s |        0.991 s
  SCF    2 :  0.00E+00 |  0.58E-02 |  -0.43E-01 |  0.15E-03 |             . |        0.776 s |        0.776 s
  SCF    3 :  0.00E+00 |  0.47E-02 |  -0.30E+00 |  0.25E-03 |             . |        0.743 s |        0.743 s
  SCF    4 :  0.00E+00 |  0.94E-03 |  -0.29E+00 |  0.17E-03 |             . |        0.760 s |        0.761 s
  SCF    5 :  0.00E+00 |  0.24E-03 |  -0.40E-01 |  0.57E-04 |             . |        0.733 s |        0.733 s
  SCF    6 :  0.00E+00 |  0.13E-03 |  -0.12E-02 |  0.16E-04 |             . |        0.758 s |        0.758 s
  SCF    7 :  0.00E+00 |  0.47E-04 |   0.15E-02 |  0.14E-05 |             . |        0.980 s |        0.980 s
  SCF    8 :  0.00E+00 |  0.15E-04 |  -0.48E-02 |  0.26E-05 |             . |        1.034 s |        1.079 s
  SCF    9 :  0.00E+00 |  0.13E-05 |   0.17E-03 | -0.54E-07 |             . |        0.827 s |        0.828 s
  SCF   10 :  0.00E+00 |  0.68E-07 |   0.11E-04 | -0.54E-08 |             . |        0.802 s |        0.802 s
  SCF   11 :  0.00E+00 |  0.57E-07 |   0.10E-05 |  0.19E-08 |      0.42E+00 |        1.522 s |        1.522 s
  SCF   12 :  0.00E+00 |  0.20E-08 |   0.23E-06 |  0.68E-10 |      0.33E-06 |       11.299 s |       11.536 s

  Total energy components:
  | Sum of eigenvalues            :        -327.53103443 Ha       -8912.57291346 eV
  | XC energy correction          :         -39.66821658 Ha       -1079.42709385 eV
  | XC potential correction       :          52.40808799 Ha        1426.09663313 eV
  | Free-atom electrostatic energy:        -263.44731572 Ha       -7168.76620356 eV
  | Hartree energy correction     :          -0.49145185 Ha         -13.37308514 eV
  | Entropy correction            :           0.00000000 Ha           0.00000000 eV
  | ---------------------------
  | Total energy                  :        -578.72993059 Ha      -15748.04266288 eV
  | Total energy, T -> 0          :        -578.72993059 Ha      -15748.04266288 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :        -578.72993059 Ha      -15748.04266288 eV

  Derived energy quantities:
  | Kinetic energy                :         579.51328666 Ha       15769.35886611 eV
  | Electrostatic energy          :       -1118.57500066 Ha      -30437.97443514 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.01350503 Ha           0.36749066 eV
  | Sum of eigenvalues per atom                           :       -4456.28645673 eV
  | Total energy (T->0) per atom                          :       -7874.02133144 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -7874.02133144 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -5.70880122 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    -5.02897880 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:      25 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.67982242 eV between HOMO at k-point 1 and LUMO at k-point 25
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.34268897 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -5.31205062 eV

  Self-consistency cycle converged.

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x         0.03419647       0.00296978       0.00296978           |
  |  y         0.00296978       0.03419648       0.00296978           |
  |  z         0.00296978       0.00296978       0.03419648           |
  |                                                                   |
  |  Pressure:      -0.03419648   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.157480426628815E+05 eV
  | Total energy corrected        :         -0.157480426628815E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.157480426628815E+05 eV
  Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]:
  |    1          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00
  |    2          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00

  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       21.683 s          22.405 s

------------------------------------------------------------
  Geometry optimization: Attempting to predict improved coordinates.

  +-------------------------------------------------------------------+
  | Generalized derivatives on lattice vectors [eV/A]                 |
  +-------------------------------------------------------------------+
  |lattice_vector      -0.21846248       0.26237639       0.26237639  |
  |lattice_vector       0.26237637      -0.21846253       0.26237642  |
  |lattice_vector       0.26237637       0.26237642      -0.21846253  |
  +-------------------------------------------------------------------+
  | Forces on lattice vectors cleaned from atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector       0.21846248      -0.26237639      -0.26237639  |
  |lattice_vector      -0.26237637       0.21846253      -0.26237642  |
  |lattice_vector      -0.26237637      -0.26237642       0.21846253  |
  +-------------------------------------------------------------------+
  Net remaining forces (excluding translations, rotations) in present geometry:
  || Forces on atoms   || =   0.000000E+00 eV/A.
  || Forces on lattice || =   0.262376E+00 eV/A^3.
  Maximum force component is  0.262376E+00 eV/A.
  Present geometry is not yet converged.

  Relaxation step number      3: Predicting new coordinates.

  Advancing geometry using trust radius method.
  | True / expected gain: -2.21E-01 eV / -2.21E-01 eV =    1.0001
  | Harmonic / expected gain: -2.13E-01 eV / -2.21E-01 eV =    0.9655
  | Enlarge trust radius to   4.00E-01 A.
  | Hessian eigenvalues (eV/A^2): 3.23E+00 ... 3.02E+01
  | Use Quasi-Newton step of length |H^-1 F| = 1.90E-01 A.
  Finished advancing geometry
  | Time :      0.001 s
  Updated atomic structure:
                         x [A]             y [A]             z [A]
  lattice_vector         0.02532539        2.70139578        2.70139578
  lattice_vector         2.70139582        0.02532543        2.70139580
  lattice_vector         2.70139582        2.70139580        0.02532543

            atom         0.00000000        0.00000000        0.00000000  Si
            atom         1.35702926        1.35702925        1.35702925  Si

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Si
       atom_frac         0.25000000        0.25000000        0.25000000  Si
------------------------------------------------------------
  Writing the current geometry to file "geometry.in.next_step".
  Writing estimated Hessian matrix to file 'hessian.aims'

  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -1.179435  1.168480  1.168480
  | Reciprocal lattice vector 2:  1.168480 -1.179435  1.168480
  | Reciprocal lattice vector 3:  1.168480  1.168480 -1.179435
  | Unit cell volume                               :   0.388727E+02  A^3

  Range separation radius for Ewald summation (hartree_convergence_parameter):      3.84658287 bohr.

------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20211125, Time     :  090016.375
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 :  0.00E+00 |  0.11E+00 |  -0.89E+04 | -0.16E+05 |             . |        1.058 s |        1.059 s
  SCF    2 :  0.00E+00 |  0.61E-02 |  -0.15E+00 |  0.19E-03 |             . |        0.973 s |        0.975 s
  SCF    3 :  0.00E+00 |  0.49E-02 |  -0.71E+00 |  0.49E-03 |             . |        0.826 s |        0.826 s
  SCF    4 :  0.00E+00 |  0.76E-03 |  -0.21E+00 |  0.16E-03 |             . |        0.718 s |        0.718 s
  SCF    5 :  0.00E+00 |  0.26E-03 |  -0.42E-01 |  0.81E-04 |             . |        0.672 s |        0.672 s
  SCF    6 :  0.00E+00 |  0.81E-04 |  -0.12E-03 |  0.73E-05 |             . |        0.857 s |        0.857 s
  SCF    7 :  0.00E+00 |  0.23E-04 |  -0.45E-03 |  0.19E-05 |             . |        0.839 s |        0.839 s
  SCF    8 :  0.00E+00 |  0.71E-05 |  -0.27E-02 |  0.16E-05 |             . |        0.841 s |        0.842 s
  SCF    9 :  0.00E+00 |  0.71E-06 |   0.10E-03 | -0.16E-06 |             . |        0.829 s |        0.829 s
  SCF   10 :  0.00E+00 |  0.25E-07 |   0.29E-05 | -0.17E-08 |      0.63E+00 |        1.659 s |        1.659 s
  SCF   11 :  0.00E+00 |  0.19E-07 |   0.85E-06 |  0.63E-09 |      0.42E-05 |       13.420 s |       13.420 s

  Total energy components:
  | Sum of eigenvalues            :        -327.60055218 Ha       -8914.46458784 eV
  | XC energy correction          :         -39.72848079 Ha       -1081.06696634 eV
  | XC potential correction       :          52.48735372 Ha        1428.25356339 eV
  | Free-atom electrostatic energy:        -263.22125663 Ha       -7162.61482285 eV
  | Hartree energy correction     :          -0.66861913 Ha         -18.19405237 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :        -578.73155502 Ha      -15748.08686601 eV
  | Total energy, T -> 0          :        -578.73155502 Ha      -15748.08686601 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :        -578.73155502 Ha      -15748.08686601 eV

  Derived energy quantities:
  | Kinetic energy                :         579.77464243 Ha       15776.47071838 eV
  | Electrostatic energy          :       -1118.77771666 Ha      -30443.49061806 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.01634366 Ha           0.44473353 eV
  | Sum of eigenvalues per atom                           :       -4457.23229392 eV
  | Total energy (T->0) per atom                          :       -7874.04343301 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -7874.04343301 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -5.82605555 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    -5.34235290 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:      25 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.48370264 eV between HOMO at k-point 1 and LUMO at k-point 25
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.34191111 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -5.58273920 eV

  Self-consistency cycle converged.

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x        -0.01483227       0.00625041       0.00625041           |
  |  y         0.00625041      -0.01483227       0.00625041           |
  |  z         0.00625041       0.00625041      -0.01483227           |
  |                                                                   |
  |  Pressure:       0.01483227   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.157480868660117E+05 eV
  | Total energy corrected        :         -0.157480868660117E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.157480868660117E+05 eV
  Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]:
  |    1          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00
  |    2          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00

  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       23.405 s          23.611 s

------------------------------------------------------------
  Geometry optimization: Attempting to predict improved coordinates.

  +-------------------------------------------------------------------+
  | Generalized derivatives on lattice vectors [eV/A]                 |
  +-------------------------------------------------------------------+
  |lattice_vector       0.19859960      -0.10764794      -0.10764794  |
  |lattice_vector      -0.10764792       0.19859958      -0.10764791  |
  |lattice_vector      -0.10764792      -0.10764791       0.19859958  |
  +-------------------------------------------------------------------+
  | Forces on lattice vectors cleaned from atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector      -0.19859960       0.10764794       0.10764794  |
  |lattice_vector       0.10764792      -0.19859958       0.10764791  |
  |lattice_vector       0.10764792       0.10764791      -0.19859958  |
  +-------------------------------------------------------------------+
  Net remaining forces (excluding translations, rotations) in present geometry:
  || Forces on atoms   || =   0.000000E+00 eV/A.
  || Forces on lattice || =   0.198600E+00 eV/A^3.
  Maximum force component is  0.198600E+00 eV/A.
  Present geometry is not yet converged.

  Relaxation step number      4: Predicting new coordinates.

  Advancing geometry using trust radius method.
  | True / expected gain: -4.42E-02 eV / -6.39E-02 eV =    0.6917
  | Harmonic / expected gain: -3.62E-02 eV / -6.39E-02 eV =    0.5668
  | Hessian eigenvalues (eV/A^2): 3.97E+00 ... 3.02E+01
  | Use Quasi-Newton step of length |H^-1 F| = 5.17E-02 A.
  Finished advancing geometry
  | Time :      0.001 s
  Updated atomic structure:
                         x [A]             y [A]             z [A]
  lattice_vector         0.01706611        2.72167802        2.72167802
  lattice_vector         2.72167805        0.01706614        2.72167803
  lattice_vector         2.72167805        2.72167803        0.01706614

            atom         0.00000000        0.00000000        0.00000000  Si
            atom         1.36510555        1.36510555        1.36510555  Si

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Si
       atom_frac         0.25000000        0.25000000        0.25000000  Si
------------------------------------------------------------
  Writing the current geometry to file "geometry.in.next_step".
  Writing estimated Hessian matrix to file 'hessian.aims'

  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -1.165199  1.157938  1.157938
  | Reciprocal lattice vector 2:  1.157938 -1.165199  1.157938
  | Reciprocal lattice vector 3:  1.157938  1.157938 -1.165199
  | Unit cell volume                               :   0.399426E+02  A^3

  Range separation radius for Ewald summation (hartree_convergence_parameter):      3.88521615 bohr.

------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20211125, Time     :  090039.988
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 :  0.00E+00 |  0.11E+00 |  -0.89E+04 | -0.16E+05 |             . |        0.816 s |        0.817 s
  SCF    2 :  0.00E+00 |  0.20E-02 |   0.10E-01 |  0.24E-04 |             . |        0.807 s |        0.807 s
  SCF    3 :  0.00E+00 |  0.17E-02 |   0.12E+00 | -0.13E-04 |             . |        0.820 s |        0.820 s
  SCF    4 :  0.00E+00 |  0.58E-03 |   0.16E+00 | -0.60E-04 |             . |        0.804 s |        0.804 s
  SCF    5 :  0.00E+00 |  0.90E-04 |   0.95E-02 | -0.18E-04 |             . |        0.814 s |        0.814 s
  SCF    6 :  0.00E+00 |  0.29E-04 |   0.21E-02 | -0.44E-05 |             . |        0.873 s |        0.873 s
  SCF    7 :  0.00E+00 |  0.52E-05 |   0.43E-03 | -0.15E-06 |             . |        0.848 s |        0.847 s
  SCF    8 :  0.00E+00 |  0.21E-05 |   0.80E-03 | -0.54E-06 |             . |        0.828 s |        0.828 s
  SCF    9 :  0.00E+00 |  0.27E-06 |  -0.48E-04 |  0.32E-07 |             . |        0.836 s |        0.835 s
  SCF   10 :  0.00E+00 |  0.14E-07 |  -0.27E-05 |  0.80E-09 |      0.42E+00 |        2.065 s |        2.213 s
  SCF   11 :  0.00E+00 |  0.38E-08 |   0.96E-06 | -0.68E-09 |      0.14E-05 |       12.019 s |       12.020 s

  Total energy components:
  | Sum of eigenvalues            :        -327.57529443 Ha       -8913.77728955 eV
  | XC energy correction          :         -39.70981874 Ha       -1080.55914619 eV
  | XC potential correction       :          52.46280428 Ha        1427.58553932 eV
  | Free-atom electrostatic energy:        -263.29385814 Ha       -7164.59041046 eV
  | Hartree energy correction     :          -0.61566241 Ha         -16.75302651 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :        -578.73182944 Ha      -15748.09433339 eV
  | Total energy, T -> 0          :        -578.73182944 Ha      -15748.09433339 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :        -578.73182944 Ha      -15748.09433339 eV

  Derived energy quantities:
  | Kinetic energy                :         579.69354047 Ha       15774.26382189 eV
  | Electrostatic energy          :       -1118.71555117 Ha      -30441.79900909 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.01548230 Ha           0.42129493 eV
  | Sum of eigenvalues per atom                           :       -4456.88864477 eV
  | Total energy (T->0) per atom                          :       -7874.04716670 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -7874.04716670 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -5.79159339 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    -5.22947549 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:      25 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.56211791 eV between HOMO at k-point 1 and LUMO at k-point 25
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.39574454 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -5.63067198 eV

  Self-consistency cycle converged.

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x         0.00223997       0.00386244       0.00386244           |
  |  y         0.00386244       0.00223997       0.00386244           |
  |  z         0.00386244       0.00386244       0.00223997           |
  |                                                                   |
  |  Pressure:      -0.00223997   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.157480943333903E+05 eV
  | Total energy corrected        :         -0.157480943333903E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.157480943333903E+05 eV
  Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]:
  |    1          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00
  |    2          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00

  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       22.046 s          22.441 s

------------------------------------------------------------
  Geometry optimization: Attempting to predict improved coordinates.

  +-------------------------------------------------------------------+
  | Generalized derivatives on lattice vectors [eV/A]                 |
  +-------------------------------------------------------------------+
  |lattice_vector       0.04027154       0.01631030       0.01631030  |
  |lattice_vector       0.01631030       0.04027151       0.01631032  |
  |lattice_vector       0.01631030       0.01631032       0.04027151  |
  +-------------------------------------------------------------------+
  | Forces on lattice vectors cleaned from atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector      -0.04027154      -0.01631030      -0.01631030  |
  |lattice_vector      -0.01631030      -0.04027151      -0.01631032  |
  |lattice_vector      -0.01631030      -0.01631032      -0.04027151  |
  +-------------------------------------------------------------------+
  Net remaining forces (excluding translations, rotations) in present geometry:
  || Forces on atoms   || =   0.000000E+00 eV/A.
  || Forces on lattice || =   0.402715E-01 eV/A^3.
  Maximum force component is  0.402715E-01 eV/A.
  Present geometry is not yet converged.

  Relaxation step number      5: Predicting new coordinates.

  Advancing geometry using trust radius method.
  | True / expected gain: -7.47E-03 eV / -9.01E-03 eV =    0.8287
  | Harmonic / expected gain: -8.52E-03 eV / -9.01E-03 eV =    0.9452
  | Hessian eigenvalues (eV/A^2): 5.06E+00 ... 3.02E+01
  | Use Quasi-Newton step of length |H^-1 F| = 1.19E-02 A.
  Finished advancing geometry
  | Time :      0.001 s
  Updated atomic structure:
                         x [A]             y [A]             z [A]
  lattice_vector         0.01299095        2.71774840        2.71774840
  lattice_vector         2.71774843        0.01299099        2.71774842
  lattice_vector         2.71774843        2.71774842        0.01299099

            atom         0.00000000        0.00000000        0.00000000  Si
            atom         1.36212195        1.36212195        1.36212195  Si

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Si
       atom_frac         0.25000000        0.25000000        0.25000000  Si
------------------------------------------------------------
  Writing the current geometry to file "geometry.in.next_step".
  Writing estimated Hessian matrix to file 'hessian.aims'

  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -1.164276  1.158737  1.158737
  | Reciprocal lattice vector 2:  1.158737 -1.164276  1.158737
  | Reciprocal lattice vector 3:  1.158737  1.158737 -1.164276
  | Unit cell volume                               :   0.398596E+02  A^3

  Range separation radius for Ewald summation (hartree_convergence_parameter):      3.88224623 bohr.

------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20211125, Time     :  090102.430
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 :  0.00E+00 |  0.11E+00 |  -0.89E+04 | -0.16E+05 |             . |        0.703 s |        0.704 s
  SCF    2 :  0.00E+00 |  0.39E-03 |  -0.57E-02 |  0.58E-05 |             . |        0.774 s |        0.774 s
  SCF    3 :  0.00E+00 |  0.27E-03 |  -0.14E-01 |  0.93E-05 |             . |        0.799 s |        0.799 s
  SCF    4 :  0.00E+00 |  0.40E-04 |  -0.45E-02 |  0.36E-05 |             . |        0.886 s |        0.886 s
  SCF    5 :  0.00E+00 |  0.45E-05 |  -0.69E-04 |  0.89E-06 |             . |        0.995 s |        0.996 s
  SCF    6 :  0.00E+00 |  0.24E-06 |   0.36E-04 | -0.31E-07 |             . |        1.132 s |        1.153 s
  SCF    7 :  0.00E+00 |  0.15E-06 |   0.50E-04 | -0.19E-07 |      0.32E+00 |        2.443 s |        2.522 s
  SCF    8 :  0.00E+00 |  0.31E-07 |  -0.80E-05 |  0.46E-08 |      0.40E-06 |       14.003 s |       14.159 s

  Total energy components:
  | Sum of eigenvalues            :        -327.57688535 Ha       -8913.82058056 eV
  | XC energy correction          :         -39.71121176 Ha       -1080.59705219 eV
  | XC potential correction       :          52.46463651 Ha        1427.63539679 eV
  | Free-atom electrostatic energy:        -263.28855291 Ha       -7164.44604776 eV
  | Hartree energy correction     :          -0.61984519 Ha         -16.86684575 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :        -578.73185870 Ha      -15748.09512947 eV
  | Total energy, T -> 0          :        -578.73185870 Ha      -15748.09512947 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :        -578.73185870 Ha      -15748.09512947 eV

  Derived energy quantities:
  | Kinetic energy                :         579.69999553 Ha       15774.43947302 eV
  | Electrostatic energy          :       -1118.72064247 Ha      -30441.93755030 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.01555405 Ha           0.42324722 eV
  | Sum of eigenvalues per atom                           :       -4456.91029028 eV
  | Total energy (T->0) per atom                          :       -7874.04756473 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -7874.04756473 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -5.79646302 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    -5.22773058 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:      29 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.56873245 eV between HOMO at k-point 1 and LUMO at k-point 29
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.42745520 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -5.62622625 eV

  Self-consistency cycle converged.

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x         0.00104407       0.00297065       0.00297065           |
  |  y         0.00297065       0.00104407       0.00297065           |
  |  z         0.00297065       0.00297065       0.00104407           |
  |                                                                   |
  |  Pressure:      -0.00104407   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.157480951294669E+05 eV
  | Total energy corrected        :         -0.157480951294669E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.157480951294669E+05 eV
  Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]:
  |    1          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00
  |    2          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00

  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       22.178 s          22.727 s

------------------------------------------------------------
  Geometry optimization: Attempting to predict improved coordinates.

  +-------------------------------------------------------------------+
  | Generalized derivatives on lattice vectors [eV/A]                 |
  +-------------------------------------------------------------------+
  |lattice_vector       0.03596209       0.00757044       0.00757044  |
  |lattice_vector       0.00757044       0.03596208       0.00757045  |
  |lattice_vector       0.00757044       0.00757045       0.03596208  |
  +-------------------------------------------------------------------+
  | Forces on lattice vectors cleaned from atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector      -0.03596209      -0.00757044      -0.00757044  |
  |lattice_vector      -0.00757044      -0.03596208      -0.00757045  |
  |lattice_vector      -0.00757044      -0.00757045      -0.03596208  |
  +-------------------------------------------------------------------+
  Net remaining forces (excluding translations, rotations) in present geometry:
  || Forces on atoms   || =   0.000000E+00 eV/A.
  || Forces on lattice || =   0.359621E-01 eV/A^3.
  Maximum force component is  0.359621E-01 eV/A.
  Present geometry is not yet converged.

  Relaxation step number      6: Predicting new coordinates.

  Advancing geometry using trust radius method.
  | True / expected gain: -7.96E-04 eV / -4.38E-04 eV =    1.8157
  | Harmonic / expected gain: -7.48E-04 eV / -4.38E-04 eV =    1.7049
  | Using harmonic gain <DX|-(F0+F1)/2> instead of DE to judge step.
  | Hessian eigenvalues (eV/A^2): 1.78E+00 ... 3.02E+01
  | Use Quasi-Newton step of length |H^-1 F| = 3.05E-02 A.
  Finished advancing geometry
  | Time :      0.002 s
  Updated atomic structure:
                         x [A]             y [A]             z [A]
  lattice_vector         0.00031546        2.70908553        2.70908553
  lattice_vector         2.70908556        0.00031549        2.70908554
  lattice_vector         2.70908556        2.70908554        0.00031549

            atom         0.00000000        0.00000000        0.00000000  Si
            atom         1.35462164        1.35462164        1.35462164  Si

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Si
       atom_frac         0.25000000        0.25000000        0.25000000  Si
------------------------------------------------------------
  Writing the current geometry to file "geometry.in.next_step".
  Writing estimated Hessian matrix to file 'hessian.aims'

  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -1.159853  1.159718  1.159718
  | Reciprocal lattice vector 2:  1.159718 -1.159853  1.159718
  | Reciprocal lattice vector 3:  1.159718  1.159718 -1.159853
  | Unit cell volume                               :   0.397578E+02  A^3

  Range separation radius for Ewald summation (hartree_convergence_parameter):      3.87859861 bohr.

------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20211125, Time     :  090125.160
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 :  0.00E+00 |  0.11E+00 |  -0.89E+04 | -0.16E+05 |             . |        1.071 s |        1.071 s
  SCF    2 :  0.00E+00 |  0.12E-02 |  -0.71E-02 |  0.37E-04 |             . |        0.990 s |        1.015 s
  SCF    3 :  0.00E+00 |  0.80E-03 |  -0.18E-01 |  0.37E-04 |             . |        0.841 s |        0.841 s
  SCF    4 :  0.00E+00 |  0.10E-03 |  -0.61E-02 |  0.50E-05 |             . |        1.075 s |        1.075 s
  SCF    5 :  0.00E+00 |  0.84E-05 |   0.96E-04 |  0.10E-05 |             . |        1.036 s |        1.036 s
  SCF    6 :  0.00E+00 |  0.71E-06 |   0.25E-04 | -0.45E-07 |             . |        0.734 s |        0.735 s
  SCF    7 :  0.00E+00 |  0.40E-06 |   0.63E-04 | -0.19E-07 |      0.77E-02 |        2.173 s |        2.173 s
  SCF    8 :  0.00E+00 |  0.39E-07 |  -0.14E-04 |  0.72E-08 |      0.28E-06 |       13.411 s |       13.503 s

  Total energy components:
  | Sum of eigenvalues            :        -327.57883527 Ha       -8913.87364048 eV
  | XC energy correction          :         -39.71292399 Ha       -1080.64364433 eV
  | XC potential correction       :          52.46688859 Ha        1427.69667901 eV
  | Free-atom electrostatic energy:        -263.28201980 Ha       -7164.26827267 eV
  | Hartree energy correction     :          -0.62500285 Ha         -17.00719294 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :        -578.73189331 Ha      -15748.09607140 eV
  | Total energy, T -> 0          :        -578.73189331 Ha      -15748.09607140 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :        -578.73189331 Ha      -15748.09607140 eV

  Derived energy quantities:
  | Kinetic energy                :         579.70799943 Ha       15774.65727020 eV
  | Electrostatic energy          :       -1118.72696875 Ha      -30442.10969727 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.01564317 Ha           0.42567241 eV
  | Sum of eigenvalues per atom                           :       -4456.93682024 eV
  | Total energy (T->0) per atom                          :       -7874.04803570 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -7874.04803570 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -5.80601137 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    -5.20867321 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:      25 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.59733815 eV between HOMO at k-point 1 and LUMO at k-point 25
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.51540137 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -5.62123487 eV

  Self-consistency cycle converged.

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x        -0.00043431       0.00007349       0.00007349           |
  |  y         0.00007349      -0.00043431       0.00007349           |
  |  z         0.00007349       0.00007349      -0.00043431           |
  |                                                                   |
  |  Pressure:       0.00043431   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.157480960714033E+05 eV
  | Total energy corrected        :         -0.157480960714033E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.157480960714033E+05 eV
  Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]:
  |    1          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00
  |    2          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00

  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       22.156 s          22.448 s

------------------------------------------------------------
  Geometry optimization: Attempting to predict improved coordinates.

  +-------------------------------------------------------------------+
  | Generalized derivatives on lattice vectors [eV/A]                 |
  +-------------------------------------------------------------------+
  |lattice_vector       0.00426606      -0.00318717      -0.00318717  |
  |lattice_vector      -0.00318718       0.00426605      -0.00318717  |
  |lattice_vector      -0.00318718      -0.00318717       0.00426605  |
  +-------------------------------------------------------------------+
  | Forces on lattice vectors cleaned from atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector      -0.00426606       0.00318717       0.00318717  |
  |lattice_vector       0.00318718      -0.00426605       0.00318717  |
  |lattice_vector       0.00318718       0.00318717      -0.00426605  |
  +-------------------------------------------------------------------+
  Net remaining forces (excluding translations, rotations) in present geometry:
  || Forces on atoms   || =   0.000000E+00 eV/A.
  || Forces on lattice || =   0.426606E-02 eV/A^3.
  Maximum force component is  0.426606E-02 eV/A.
  Present geometry is not yet converged.

  Relaxation step number      7: Predicting new coordinates.

  Advancing geometry using trust radius method.
  | True / expected gain: -9.42E-04 eV / -8.81E-04 eV =    1.0698
  | Harmonic / expected gain: -8.79E-04 eV / -8.81E-04 eV =    0.9980
  | Hessian eigenvalues (eV/A^2): 1.85E+00 ... 3.02E+01
  | Use Quasi-Newton step of length |H^-1 F| = 1.13E-03 A.
  Finished advancing geometry
  | Time :      0.008 s
  Updated atomic structure:
                         x [A]             y [A]             z [A]
  lattice_vector         0.00006390        2.70950938        2.70950938
  lattice_vector         2.70950941        0.00006393        2.70950939
  lattice_vector         2.70950941        2.70950939        0.00006393

            atom         0.00000000        0.00000000        0.00000000  Si
            atom         1.35477068        1.35477068        1.35477068  Si

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Si
       atom_frac         0.25000000        0.25000000        0.25000000  Si
------------------------------------------------------------
  Writing the current geometry to file "geometry.in.next_step".
  Writing estimated Hessian matrix to file 'hessian.aims'

  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -1.159510  1.159483  1.159483
  | Reciprocal lattice vector 2:  1.159483 -1.159510  1.159483
  | Reciprocal lattice vector 3:  1.159483  1.159483 -1.159510
  | Unit cell volume                               :   0.397820E+02  A^3

  Range separation radius for Ewald summation (hartree_convergence_parameter):      3.87946673 bohr.

------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20211125, Time     :  090147.620
------------------------------------------------------------
Convergence:    q app. |  density  | eigen (eV) | Etot (eV) | forces (eV/A) |       CPU time |     Clock time
  SCF    1 :  0.00E+00 |  0.11E+00 |  -0.89E+04 | -0.16E+05 |             . |        1.138 s |        1.149 s
  SCF    2 :  0.00E+00 |  0.47E-04 |   0.16E-02 | -0.55E-06 |             . |        0.789 s |        0.789 s
  SCF    3 :  0.00E+00 |  0.35E-04 |   0.48E-02 | -0.19E-05 |             . |        0.809 s |        0.809 s
  SCF    4 :  0.00E+00 |  0.52E-05 |   0.76E-03 | -0.71E-06 |             . |        0.868 s |        0.881 s
  SCF    5 :  0.00E+00 |  0.83E-06 |  -0.87E-05 | -0.20E-06 |             . |        1.077 s |        1.077 s
  SCF    6 :  0.00E+00 |  0.18E-07 |  -0.86E-05 |  0.25E-08 |      0.16E-02 |        1.809 s |        1.809 s
  SCF    7 :  0.00E+00 |  0.45E-08 |   0.78E-06 | -0.37E-09 |      0.51E-06 |       12.450 s |       12.450 s

  Total energy components:
  | Sum of eigenvalues            :        -327.57830456 Ha       -8913.85919924 eV
  | XC energy correction          :         -39.71251041 Ha       -1080.63239021 eV
  | XC potential correction       :          52.46634457 Ha        1427.68187540 eV
  | Free-atom electrostatic energy:        -263.28361103 Ha       -7164.31157233 eV
  | Hartree energy correction     :          -0.62381143 Ha         -16.97477280 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :        -578.73189287 Ha      -15748.09605918 eV
  | Total energy, T -> 0          :        -578.73189287 Ha      -15748.09605918 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :        -578.73189287 Ha      -15748.09605918 eV

  Derived energy quantities:
  | Kinetic energy                :         579.70618787 Ha       15774.60797511 eV
  | Electrostatic energy          :       -1118.72557032 Ha      -30442.07164408 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.01562356 Ha           0.42513874 eV
  | Sum of eigenvalues per atom                           :       -4456.92959962 eV
  | Total energy (T->0) per atom                          :       -7874.04802959 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :       -7874.04802959 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -5.80524501 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    -5.20606411 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:      29 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      0.59918090 eV between HOMO at k-point 1 and LUMO at k-point 29
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.51669072 eV for k_point 1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -5.62237527 eV

  Self-consistency cycle converged.

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x        -0.00007093       0.00001488       0.00001488           |
  |  y         0.00001488      -0.00007093       0.00001488           |
  |  z         0.00001488       0.00001488      -0.00007093           |
  |                                                                   |
  |  Pressure:       0.00007093   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.157480960591774E+05 eV
  | Total energy corrected        :         -0.157480960591774E+05 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.157480960591774E+05 eV
  Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]:
  |    1          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00
  |    2          0.000000000000000E+00          0.000000000000000E+00          0.000000000000000E+00

  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation             :       19.883 s          19.940 s

------------------------------------------------------------
  Geometry optimization: Attempting to predict improved coordinates.

  +-------------------------------------------------------------------+
  | Generalized derivatives on lattice vectors [eV/A]                 |
  +-------------------------------------------------------------------+
  |lattice_vector       0.00073920      -0.00052073      -0.00052073  |
  |lattice_vector      -0.00052075       0.00073918      -0.00052073  |
  |lattice_vector      -0.00052075      -0.00052073       0.00073918  |
  +-------------------------------------------------------------------+
  | Forces on lattice vectors cleaned from atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector      -0.00073920       0.00052073       0.00052073  |
  |lattice_vector       0.00052075      -0.00073918       0.00052073  |
  |lattice_vector       0.00052075       0.00052073      -0.00073918  |
  +-------------------------------------------------------------------+
  Net remaining forces (excluding translations, rotations) in present geometry:
  || Forces on atoms   || =   0.000000E+00 eV/A.
  || Forces on lattice || =   0.739203E-03 eV/A^3.
  Maximum force component is  0.739203E-03 eV/A.
  Present geometry is converged.

------------------------------------------------------------
  Final atomic structure:
                         x [A]             y [A]             z [A]
  lattice_vector         0.00006390        2.70950938        2.70950938
  lattice_vector         2.70950941        0.00006393        2.70950939
  lattice_vector         2.70950941        2.70950939        0.00006393

            atom         0.00000000        0.00000000        0.00000000  Si
            atom         1.35477068        1.35477068        1.35477068  Si

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Si
       atom_frac         0.25000000        0.25000000        0.25000000  Si
------------------------------------------------------------

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