
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
 |___|_|             

User:   aes38@compute-63
Date:   Mon Jul 17 13:02:13 2023
Arch:   x86_64
Pid:    2139441
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pbe/fd/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  eigensolver: {convergelumo: True,
                functional_settings: {'name': 'ks'},
                g_tol: 0.0005,
                linesearch_algo: {'name': 'max-step'},
                localizationtype: None,
                maxiter: 50,
                name: directmin,
                partial_diagonalizer: {'name': 'Davidson', 'logfile': 'davidson.txt', 'm': 10, 'cap_krylov': False, 'eps': 0.001, 'h': 0.001, 'sp_order': 1},
                searchdir_algo: {'name': 'l-bfgs'},
                use_prec: True}
  occupations: {name: mom,
                numbers: [array([1., 1., 1., ..., 0., 0., 0.]), array([1., 1., 1., ..., 0., 0., 0.])],
                use_fixed_occupations: True}

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # Using partial waves for O as LCAO basis

  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # Using partial waves for C as LCAO basis

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # Using partial waves for H as LCAO basis

Reference energy: -3093.460741  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation with minimum mode following using exponential transformation.
       Search direction: L-BFGS algorithm with minimum mode following
       Partial diagonalizer: Finite difference generalized Davidson algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

No density mixing

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1929.17 MiB
  Calculator: 248.68 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 92.55 MiB
      Arrays psit_nG: 80.00 MiB
      Eigensolver: 12.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 4
Number of atomic orbitals: 10
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
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 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
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 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:10:02   -18.772923  +0.28       c   +0.0000
iter:   2 13:16:33   -18.946285  -0.07       c   +0.0000
iter:   3 13:24:15   -19.088625  -0.89       c   +0.0000
iter:   4 13:28:58   -19.097119  -1.12       c   -0.0000
iter:   5 13:32:07   -19.100891  -1.94       c   -0.0000
iter:   6 13:35:19   -19.101395c -2.25       c   -0.0000
iter:   7 13:37:55   -19.101554c -2.08       c   -0.0000
iter:   8 13:41:05   -19.100968c -0.81       c   +0.0000
iter:   9 13:43:39   -19.101642c -3.09       c   -0.0000
iter:  10 13:46:16   -19.101648c -3.70       c   +0.0000
iter:  11 13:47:05   -19.101645c -2.75       c   -0.0000
iter:  12 13:49:43   -19.101624c -2.16       c   +0.0000
iter:  13 13:50:31   -19.101653c -3.79       c   +0.0000
iter:  14 13:51:20   -19.101654c -5.00       c   +0.0000
iter:  15 13:52:08   -19.101654c -4.35       c   +0.0000
iter:  16 13:52:57   -19.101654c -3.99       c   +0.0000
iter:  17 13:53:47   -19.101654c -4.08       c   +0.0000
iter:  18 13:54:35   -19.101654c -6.31       c   +0.0000
iter:  19 13:55:25   -19.101654c -6.97       c   +0.0000
iter:  20 13:56:13   -19.101654c -5.77       c   +0.0000
iter:  21 13:57:01   -19.101654c -4.92       c   +0.0000
iter:  22 13:57:49   -19.101654c -6.69       c   +0.0000
iter:  23 13:58:37   -19.101654c -7.62c      c   +0.0000

Occupied states converged after 146 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  13:58:51   -7.922319     2.4e+00
iter:   2  13:59:10   -7.943915     1.3e+00
iter:   3  13:59:31   -7.983587     1.2e+00
iter:   4  13:59:50   -7.974776     6.6e+00
iter:   5  14:00:09   -7.987226     1.6e+00
iter:   6  14:00:29   -7.990863     4.9e-01
iter:   7  14:00:49   -7.988946     2.0e+00
iter:   8  14:01:08   -7.988987     5.3e-01
iter:   9  14:01:26   -7.989880     3.4e-01
iter:  10  14:01:45   -7.989282     3.0e+00
iter:  11  14:02:04   -7.990838     4.4e-01
iter:  12  14:02:25   -7.991774     1.9e-01
iter:  13  14:02:45   -7.991997     1.4e-01
iter:  14  14:03:04   -7.991267     2.8e+00
iter:  15  14:03:23   -7.992153     7.1e-02
iter:  16  14:03:42   -7.992321     3.2e-02
iter:  17  14:04:02   -7.992338     6.7e-02
iter:  18  14:04:22   -7.992137     8.4e-01
iter:  19  14:04:41   -7.992360     2.2e-02
iter:  20  14:05:01   -7.992421     1.8e-02
iter:  21  14:05:22   -7.992413     3.2e-02
iter:  22  14:05:41   -7.992345     2.0e-01
iter:  23  14:06:02   -7.992427     3.2e-02
iter:  24  14:06:22   -7.992477     7.5e-03
iter:  25  14:06:41   -7.992483     1.2e-02
iter:  26  14:07:01   -7.992456     1.1e-01
iter:  27  14:07:20   -7.992390     7.4e-02
iter:  28  14:07:39   -7.992459     1.0e-02
iter:  29  14:07:58   -7.992498     8.3e-03
iter:  30  14:08:17   -7.992507     1.6e-02
iter:  31  14:08:37   -7.992487     4.2e-02
iter:  32  14:08:57   -7.992438     1.7e-02
iter:  33  14:09:16   -7.992465     8.0e-03
iter:  34  14:09:36   -7.992460     2.7e-02
iter:  35  14:09:56   -7.992442     1.5e-01
iter:  36  14:10:16   -7.992491     4.1e-02
iter:  37  14:10:36   -7.992489     7.8e-03
iter:  38  14:10:57   -7.992485     3.0e-02
iter:  39  14:11:16   -7.992493     3.4e-02
iter:  40  14:11:36   -7.992467     6.3e-02
iter:  41  14:11:55   -7.992493     5.9e-03
iter:  42  14:12:14   -7.992507     1.6e-03
iter:  43  14:12:33   -7.992505     6.1e-03
iter:  44  14:12:53   -7.992499     4.2e-02
iter:  45  14:13:12   -7.992507     7.2e-03
iter:  46  14:13:31   -7.992512     1.0e-03
iter:  47  14:13:51   -7.992510     3.1e-03
iter:  48  14:14:11   -7.992486     6.1e-02
iter:  49  14:14:31   -7.992498     6.3e-03
iter:  50  14:14:51   -7.992504     2.7e-03
iter:  51  14:15:11   -7.992505     8.6e-03
iter:  52  14:15:28   -7.992506     3.0e-02
iter:  53  14:15:49   -7.992509     4.9e-03
iter:  54  14:16:08   -7.992510     1.5e-03
iter:  55  14:16:26   -7.992511     2.2e-03
iter:  56  14:16:46   -7.992513     1.3e-02
iter:  57  14:17:05   -7.992504     1.1e-02
iter:  58  14:17:25   -7.992510     9.9e-04
iter:  59  14:17:44   -7.992512     1.8e-03
iter:  60  14:18:04   -7.992510     6.2e-03
iter:  61  14:18:24   -7.992451     1.8e-01
iter:  62  14:18:43   -7.992508     3.3e-03
iter:  63  14:19:03   -7.992511     1.5e-03
iter:  64  14:19:22   -7.992508     1.1e-02
iter:  65  14:19:43   -7.992514     2.8e-03
iter:  66  14:20:03   -7.992489     7.3e-02
iter:  67  14:20:24   -7.992517     1.6e-03
iter:  68  14:20:43   -7.992520     4.6e-03
iter:  69  14:21:03   -7.992521     1.1e-02
iter:  70  14:21:22   -7.992513     3.1e-02
iter:  71  14:21:41   -7.992522     1.5e-03
iter:  72  14:22:02   -7.992523     1.5e-03
iter:  73  14:22:20   -7.992519     8.4e-03
iter:  74  14:22:41   -7.992514     1.9e-02
iter:  75  14:22:59   -7.992508     1.5e-02
iter:  76  14:23:20   -7.992517     2.7e-04

LUMO converged after 76 iterations

Converged after 23 iterations.

Dipole moment: (0.000000, 0.000000, -0.276366) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.308260)
   1 C  ( 0.000000,  0.000000,  0.230260)
   2 H  ( 0.000000,  0.000000, -0.069126)
   3 H  ( 0.000000,  0.000000, -0.069126)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:        +26.199559
Potential:      -26.510599
External:        +0.000000
XC:             -19.164369
Entropy (-ST):   +0.000000
Local:           +0.373754
SIC:             +0.000000
--------------------------
Free energy:    -19.101654
Extrapolated:   -19.101654

Spin contamination: 0.868281 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -27.04021    1.00000    -27.59838    1.00000
    1    -15.65317    1.00000    -15.51595    1.00000
    2    -12.12049    1.00000    -12.94450    1.00000
    3    -11.47332    1.00000    -11.72134    1.00000
    4    -10.48661    1.00000     -9.82791    1.00000
    5     -3.13168    1.00000     -8.15830    1.00000
    6     -6.33784    0.00000     -1.66575    0.00000
    7     -0.54985    0.00000     -0.36651    0.00000
    8      0.15295    0.00000      0.20590    0.00000
    9      0.15993    0.00000      0.22172    0.00000
   10      0.18582    0.00000      0.43370    0.00000
   11      0.52663    0.00000      0.55992    0.00000
   12      0.65051    0.00000      0.66934    0.00000
   13      0.65514    0.00000      0.72716    0.00000
   14      0.68184    0.00000      0.74572    0.00000
   15      0.72459    0.00000      0.77939    0.00000

Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.747     1.747   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.155     0.053   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.661     0.661   0.0% |
 Hartree integrate/restrict:                 1.092     1.092   0.0% |
 Poisson:                                    4.770     0.224   0.0% |
  Communicate from 1D:                       0.729     0.729   0.0% |
  Communicate from 2D:                       0.822     0.822   0.0% |
  Communicate to 1D:                         0.703     0.703   0.0% |
  Communicate to 2D:                         0.814     0.814   0.0% |
  FFT 1D:                                    0.441     0.441   0.0% |
  FFT 2D:                                    1.037     1.037   0.0% |
 XC 3D grid:                                17.485    17.485   0.3% |
 vbar:                                       0.092     0.092   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                5564.143     9.744   0.2% |
 Apply hamiltonian:                         12.469    12.469   0.2% |
 Density:                                    0.755     0.000   0.0% |
  Atomic density matrices:                   0.081     0.081   0.0% |
  Mix:                                       0.532     0.532   0.0% |
  Multipole moments:                         0.055     0.055   0.0% |
  Pseudo density:                            0.086     0.086   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                5509.813    98.052   1.7% ||
  Apply hamiltonian:                        54.431    54.431   1.0% |
  Density:                                  11.921     0.001   0.0% |
   Atomic density matrices:                  0.406     0.406   0.0% |
   Mix:                                      9.355     9.355   0.2% |
   Multipole moments:                        0.643     0.643   0.0% |
   Pseudo density:                           1.517     1.517   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   2189.394  2189.394  38.9% |---------------|
  Hamiltonian:                             204.731     0.239   0.0% |
   Atomic:                                   0.025     0.025   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.008     0.008   0.0% |
   Communicate:                              4.885     4.885   0.1% |
   Hartree integrate/restrict:               6.776     6.776   0.1% |
   New Kinetic Energy:                      20.877    20.877   0.4% |
   Poisson:                                 34.213     1.480   0.0% |
    Communicate from 1D:                     5.439     5.439   0.1% |
    Communicate from 2D:                     4.910     4.910   0.1% |
    Communicate to 1D:                       5.148     5.148   0.1% |
    Communicate to 2D:                       6.369     6.369   0.1% |
    FFT 1D:                                  3.650     3.650   0.1% |
    FFT 2D:                                  7.216     7.216   0.1% |
   XC 3D grid:                             137.101   137.101   2.4% ||
   vbar:                                     0.606     0.606   0.0% |
  Inner loop:                             2695.533    33.121   0.6% |
   Energy and gradients:                   211.876     2.331   0.0% |
    Unitary gradients:                      11.509    11.509   0.2% |
    e/g grid calculations:                 198.035     5.057   0.1% |
     Apply hamiltonian:                    192.979   192.979   3.4% ||
   Partial Hessian diagonalization:       1659.695     0.170   0.0% |
    FD Hessian vector product:            1657.984    20.243   0.4% |
     Energy and gradients:                 339.848     3.428   0.1% |
      Unitary gradients:                    17.634    17.634   0.3% |
      e/g grid calculations:               318.786     8.509   0.2% |
       Apply hamiltonian:                  310.277   310.277   5.5% |-|
     Unitary matrix:                         0.209     0.209   0.0% |
     Update Kohn-Sham energy:             1297.684     0.249   0.0% |
      Density:                              72.634     0.003   0.0% |
       Atomic density matrices:              8.028     8.028   0.1% |
       Mix:                                 52.157    52.157   0.9% |
       Multipole moments:                    2.810     2.810   0.0% |
       Pseudo density:                       9.636     9.634   0.2% |
        Symmetrize density:                  0.002     0.002   0.0% |
      Hamiltonian:                        1224.800     1.389   0.0% |
       Atomic:                               0.127     0.127   0.0% |
        XC Correction:                       0.000     0.000   0.0% |
       Calculate atomic Hamiltonians:        0.134     0.134   0.0% |
       Communicate:                         27.964    27.964   0.5% |
       Hartree integrate/restrict:          38.095    38.095   0.7% |
       New Kinetic Energy:                 120.374   120.374   2.1% ||
       Poisson:                            195.777     7.698   0.1% |
        Communicate from 1D:                30.821    30.821   0.5% |
        Communicate from 2D:                29.176    29.176   0.5% |
        Communicate to 1D:                  28.273    28.273   0.5% |
        Communicate to 2D:                  35.729    35.729   0.6% |
        FFT 1D:                             21.715    21.715   0.4% |
        FFT 2D:                             42.365    42.365   0.8% |
       XC 3D grid:                         837.432   837.432  14.9% |-----|
       vbar:                                 3.507     3.507   0.1% |
    Initial Krylov subspace:                 1.465     1.461   0.0% |
     Modified Gram-Schmidt:                  0.004     0.004   0.0% |
    Krylov subspace augmentation:            0.035     0.002   0.0% |
     Modified Gram-Schmidt:                  0.031     0.031   0.0% |
     New directions:                         0.001     0.001   0.0% |
    Preconditioner calculation:              0.031     0.031   0.0% |
    Rayleigh matrix diagonalization:         0.006     0.006   0.0% |
    Rayleigh matrix formation:               0.001     0.001   0.0% |
    Residual calculation:                    0.002     0.002   0.0% |
    Ritz vector calculation:                 0.001     0.001   0.0% |
   Unitary matrix:                           0.107     0.107   0.0% |
   Update Kohn-Sham energy:                790.734     0.144   0.0% |
    Density:                                44.761     0.002   0.0% |
     Atomic density matrices:                5.219     5.219   0.1% |
     Mix:                                   31.887    31.887   0.6% |
     Multipole moments:                      1.769     1.769   0.0% |
     Pseudo density:                         5.884     5.883   0.1% |
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                           745.829     0.811   0.0% |
     Atomic:                                 0.034     0.034   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.114     0.114   0.0% |
     Communicate:                           17.420    17.420   0.3% |
     Hartree integrate/restrict:            22.854    22.854   0.4% |
     New Kinetic Energy:                    73.779    73.779   1.3% ||
     Poisson:                              120.316     4.701   0.1% |
      Communicate from 1D:                  18.992    18.992   0.3% |
      Communicate from 2D:                  18.101    18.101   0.3% |
      Communicate to 1D:                    17.457    17.457   0.3% |
      Communicate to 2D:                    21.970    21.970   0.4% |
      FFT 1D:                               13.105    13.105   0.2% |
      FFT 2D:                               25.990    25.990   0.5% |
     XC 3D grid:                           508.403   508.403   9.0% |---|
     vbar:                                   2.097     2.097   0.0% |
  LUMO gradient:                           210.294    44.711   0.8% |
   Apply hamiltonian:                      165.582   165.582   2.9% ||
  Orthonormalize:                           45.457     0.165   0.0% |
   Orthonormalize:                           0.523     0.000   0.0% |
    calc_s_matrix:                           0.106     0.106   0.0% |
    inverse-cholesky:                        0.219     0.219   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.197     0.197   0.0% |
   calc_s_matrix:                           10.976    10.976   0.2% |
   inverse-cholesky:                        14.889    14.889   0.3% |
   projections:                              0.565     0.565   0.0% |
   rotate_psi_s:                            18.338    18.338   0.3% |
 Hamiltonian:                               12.384     0.024   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.248     0.248   0.0% |
  Hartree integrate/restrict:                0.505     0.505   0.0% |
  New Kinetic Energy:                        1.410     1.410   0.0% |
  Poisson:                                   1.973     0.091   0.0% |
   Communicate from 1D:                      0.330     0.330   0.0% |
   Communicate from 2D:                      0.307     0.307   0.0% |
   Communicate to 1D:                        0.256     0.256   0.0% |
   Communicate to 2D:                        0.343     0.343   0.0% |
   FFT 1D:                                   0.222     0.222   0.0% |
   FFT 2D:                                   0.424     0.424   0.0% |
  XC 3D grid:                                8.189     8.189   0.1% |
  vbar:                                      0.033     0.033   0.0% |
 Inner loop:                                18.526     0.806   0.0% |
  Energy and gradients:                      3.910     0.011   0.0% |
   Unitary gradients:                        0.215     0.215   0.0% |
   e/g grid calculations:                    3.684     0.126   0.0% |
    Apply hamiltonian:                       3.557     3.557   0.1% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                  13.809     0.001   0.0% |
   Density:                                  0.794     0.000   0.0% |
    Atomic density matrices:                 0.027     0.027   0.0% |
    Mix:                                     0.612     0.612   0.0% |
    Multipole moments:                       0.018     0.018   0.0% |
    Pseudo density:                          0.137     0.137   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             13.014     0.027   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.281     0.281   0.0% |
    Hartree integrate/restrict:              0.443     0.443   0.0% |
    New Kinetic Energy:                      1.378     1.378   0.0% |
    Poisson:                                 2.141     0.062   0.0% |
     Communicate from 1D:                    0.385     0.385   0.0% |
     Communicate from 2D:                    0.327     0.327   0.0% |
     Communicate to 1D:                      0.306     0.306   0.0% |
     Communicate to 2D:                      0.329     0.329   0.0% |
     FFT 1D:                                 0.231     0.231   0.0% |
     FFT 2D:                                 0.502     0.502   0.0% |
    XC 3D grid:                              8.701     8.701   0.2% |
    vbar:                                    0.043     0.043   0.0% |
 Orthonormalize:                             0.453     0.000   0.0% |
  Orthonormalize:                            0.453     0.000   0.0% |
   calc_s_matrix:                            0.088     0.088   0.0% |
   inverse-cholesky:                         0.214     0.214   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.150     0.150   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      34.044    34.044   0.6% |
-------------------------------------------------------------------
Total:                                              5624.091 100.0%

Memory usage: 2.02 GiB
Date: Mon Jul 17 14:23:49 2023
