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

User:   aes38@compute-63
Date:   Wed Jul 19 13:16:12 2023
Arch:   x86_64
Pid:    2184962
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pbe/fd/mom/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,
                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 using exponential transformation.
       Search direction: L-BFGS 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: 1928.68 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 13:18:25   -18.943420  +0.26       c   -2.0000
iter:   2 13:20:30   -19.107233  -0.09       c   -2.0000
iter:   3 13:22:32   -19.241853  -0.93       c   -2.0000
iter:   4 13:24:35   -19.249997  -1.19       c   -2.0000
iter:   5 13:25:58   -19.253441  -1.90       c   -2.0000
iter:   6 13:27:24   -19.253930c -2.14       c   -2.0000
iter:   7 13:28:48   -19.254085c -2.26       c   -2.0000
iter:   8 13:30:12   -19.253763c -1.04       c   -2.0000
iter:   9 13:31:39   -19.254150c -2.29       c   -2.0000
iter:  10 13:32:27   -19.254174c -3.14       c   -2.0000
iter:  11 13:33:17   -19.254179c -3.64       c   -2.0000
iter:  12 13:34:05   -19.254173c -2.75       c   -2.0000
iter:  13 13:34:55   -19.254181c -4.33       c   -2.0000
iter:  14 13:35:44   -19.254181c -4.74       c   -2.0000
iter:  15 13:36:35   -19.254181c -4.57       c   -2.0000
iter:  16 13:37:25   -19.254180c -3.46       c   -2.0000
iter:  17 13:38:14   -19.254181c -5.17       c   -2.0000
iter:  18 13:39:03   -19.254181c -6.86       c   -2.0000
iter:  19 13:39:51   -19.254181c -6.06       c   -2.0000
iter:  20 13:40:40   -19.254181c -5.42       c   -2.0000
iter:  21 13:41:30   -19.254181c -6.55       c   -2.0000
iter:  22 13:42:20   -19.254181c -7.26       c   -2.0000
iter:  23 13:43:10   -19.254181c -7.13       c   -2.0000
iter:  24 13:44:00   -19.254181c -6.12       c   -2.0000
iter:  25 13:44:50   -19.254181c -7.02       c   -2.0000
iter:  26 13:45:38   -19.254181c -7.56c      c   -2.0000

Occupied states converged after 53 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  13:45:52   -6.825305     5.9e-01
iter:   2  13:46:12   -6.829390     2.8e-01
iter:   3  13:46:33   -6.837162     1.9e-01
iter:   4  13:46:52   -6.836428     1.4e+00
iter:   5  13:47:12   -6.838661     5.6e-01
iter:   6  13:47:31   -6.839074     1.9e+00
iter:   7  13:47:51   -6.838943     2.1e+00
iter:   8  13:48:11   -6.839726     7.6e-01
iter:   9  13:48:29   -6.840427     1.3e-01
iter:  10  13:48:49   -6.839710     2.3e+00
iter:  11  13:49:08   -6.840343     5.5e-01
iter:  12  13:49:28   -6.840444     2.2e-01
iter:  13  13:49:49   -6.840463     1.5e-01
iter:  14  13:50:08   -6.839142     4.2e+00
iter:  15  13:50:27   -6.840618     1.1e-02
iter:  16  13:50:47   -6.840675     2.1e-02
iter:  17  13:51:06   -6.840721     4.2e-02
iter:  18  13:51:25   -6.840253     1.4e+00
iter:  19  13:51:45   -6.840726     2.8e-02
iter:  20  13:52:05   -6.840752     2.7e-03
iter:  21  13:52:25   -6.840752     6.8e-02
iter:  22  13:52:45   -6.840744     9.9e-02
iter:  23  13:53:03   -6.840153     1.7e+00
iter:  24  13:53:22   -6.840753     2.4e-02
iter:  25  13:53:41   -6.840772     1.4e-03
iter:  26  13:54:01   -6.840751     5.6e-02
iter:  27  13:54:21   -6.840744     3.2e-02
iter:  28  13:54:41   -6.839791     2.7e+00
iter:  29  13:55:01   -6.840713     3.1e-02
iter:  30  13:55:21   -6.840737     6.2e-03
iter:  31  13:55:41   -6.840704     1.0e-01
iter:  32  13:56:00   -6.840701     8.9e-02
iter:  33  13:56:20   -6.840637     1.9e-01
iter:  34  13:56:40   -6.840724     3.7e-03
iter:  35  13:57:01   -6.840733     2.3e-02
iter:  36  13:57:19   -6.840726     4.2e-02
iter:  37  13:57:39   -6.840321     1.2e+00
iter:  38  13:57:59   -6.840719     1.9e-02
iter:  39  13:58:19   -6.840735     2.0e-03
iter:  40  13:58:39   -6.840722     4.6e-02
iter:  41  13:58:58   -6.840719     3.3e-02
iter:  42  13:59:18   -6.840576     3.2e-01
iter:  43  13:59:36   -6.840699     3.0e-03
iter:  44  13:59:56   -6.840701     3.0e-02
iter:  45  14:00:16   -6.840688     5.9e-02
iter:  46  14:00:35   -6.840624     2.3e-01
iter:  47  14:00:55   -6.840615     1.4e-01
iter:  48  14:01:15   -6.840685     1.1e-02
iter:  49  14:01:35   -6.840697     1.2e-02
iter:  50  14:01:55   -6.840681     3.5e-02
iter:  51  14:02:14   -6.840332     9.7e-01
iter:  52  14:02:34   -6.840618     8.2e-02
iter:  53  14:02:53   -6.840649     1.0e-02
iter:  54  14:03:11   -6.840623     5.8e-02
iter:  55  14:03:30   -6.840610     9.2e-02
iter:  56  14:03:49   -6.840157     1.3e+00
iter:  57  14:04:08   -6.840610     9.6e-03
iter:  58  14:04:29   -6.840619     1.7e-03
iter:  59  14:04:49   -6.840612     2.7e-02
iter:  60  14:05:08   -6.840518     2.6e-01
iter:  61  14:05:28   -6.840590     3.1e-02
iter:  62  14:05:48   -6.840594     5.0e-03
iter:  63  14:06:08   -6.840575     2.9e-02
iter:  64  14:06:27   -6.840561     5.1e-02
iter:  65  14:06:45   -6.840417     4.1e-01
iter:  66  14:07:04   -6.840566     3.0e-03
iter:  67  14:07:23   -6.840570     1.2e-03
iter:  68  14:07:42   -6.840561     3.2e-02
iter:  69  14:08:01   -6.840550     3.8e-02
iter:  70  14:08:21   -6.840539     1.2e-02
iter:  71  14:08:41   -6.840542     1.1e-03
iter:  72  14:09:01   -6.840527     6.5e-03
iter:  73  14:09:21   -6.840464     1.6e-01
iter:  74  14:09:42   -6.840525     3.5e-03
iter:  75  14:10:01   -6.840528     3.4e-04

LUMO converged after 75 iterations

Converged after 26 iterations.

Dipole moment: (-0.000000, -0.000000, -0.266493) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.666762)
   1 C  ( 0.000000,  0.000000, -0.219917)
   2 H  ( 0.000000,  0.000000, -0.058963)
   3 H  ( 0.000000,  0.000000, -0.058963)

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

Kinetic:        +26.104931
Potential:      -26.508709
External:        +0.000000
XC:             -19.224204
Entropy (-ST):   +0.000000
Local:           +0.373800
SIC:             +0.000000
--------------------------
Free energy:    -19.254181
Extrapolated:   -19.254181

Spin contamination: 0.012672 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.71554    1.00000    -27.93930    1.00000
    1    -14.99527    1.00000    -16.12111    1.00000
    2    -11.89524    1.00000    -13.12542    1.00000
    3    -11.23908    1.00000    -11.99095    1.00000
    4     -9.50230    1.00000    -10.82263    1.00000
    5     -6.19987    0.00000     -8.31603    1.00000
    6     -1.50254    0.00000     -3.27862    1.00000
    7     -0.22835    0.00000     -0.64311    0.00000
    8      0.27486    0.00000      0.09246    0.00000
    9      0.28306    0.00000      0.11275    0.00000
   10      0.44208    0.00000      0.19056    0.00000
   11      0.61586    0.00000      0.49554    0.00000
   12      0.68972    0.00000      0.64535    0.00000
   13      0.74122    0.00000      0.64975    0.00000
   14      0.75206    0.00000      0.68408    0.00000
   15      0.80949    0.00000      0.70347    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.570     1.570   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                21.285     0.050   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:                                0.552     0.552   0.0% |
 Hartree integrate/restrict:                 0.781     0.781   0.0% |
 Poisson:                                    4.128     0.229   0.0% |
  Communicate from 1D:                       0.627     0.627   0.0% |
  Communicate from 2D:                       0.542     0.542   0.0% |
  Communicate to 1D:                         0.569     0.569   0.0% |
  Communicate to 2D:                         0.714     0.714   0.0% |
  FFT 1D:                                    0.473     0.473   0.0% |
  FFT 2D:                                    0.974     0.974   0.0% |
 XC 3D grid:                                15.679    15.679   0.5% |
 vbar:                                       0.093     0.093   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                3375.897     7.567   0.2% |
 Apply hamiltonian:                         11.261    11.261   0.3% |
 Density:                                    0.719     0.000   0.0% |
  Atomic density matrices:                   0.092     0.092   0.0% |
  Mix:                                       0.550     0.550   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.077     0.077   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                3326.414    94.182   2.7% ||
  Apply hamiltonian:                         8.507     8.507   0.2% |
  Density:                                   2.136     0.000   0.0% |
   Atomic density matrices:                  0.098     0.098   0.0% |
   Mix:                                      1.720     1.720   0.1% |
   Multipole moments:                        0.032     0.032   0.0% |
   Pseudo density:                           0.285     0.285   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   1951.775  1951.775  56.9% |----------------------|
  Hamiltonian:                              34.237     0.032   0.0% |
   Atomic:                                   0.001     0.001   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.002     0.002   0.0% |
   Communicate:                              0.763     0.763   0.0% |
   Hartree integrate/restrict:               1.109     1.109   0.0% |
   New Kinetic Energy:                       3.549     3.549   0.1% |
   Poisson:                                  5.712     0.280   0.0% |
    Communicate from 1D:                     0.901     0.901   0.0% |
    Communicate from 2D:                     0.843     0.843   0.0% |
    Communicate to 1D:                       0.920     0.920   0.0% |
    Communicate to 2D:                       1.033     1.033   0.0% |
    FFT 1D:                                  0.561     0.561   0.0% |
    FFT 2D:                                  1.173     1.173   0.0% |
   XC 3D grid:                              22.949    22.949   0.7% |
   vbar:                                     0.120     0.120   0.0% |
  Inner loop:                              982.038    35.794   1.0% |
   Energy and gradients:                   197.729     2.687   0.1% |
    Unitary gradients:                      10.890    10.890   0.3% |
    e/g grid calculations:                 184.152     4.486   0.1% |
     Apply hamiltonian:                    179.666   179.666   5.2% |-|
   Unitary matrix:                           0.065     0.065   0.0% |
   Update Kohn-Sham energy:                748.450     0.180   0.0% |
    Density:                                43.277     0.051   0.0% |
     Atomic density matrices:                5.416     5.416   0.2% |
     Mix:                                   30.601    30.601   0.9% |
     Multipole moments:                      1.797     1.797   0.1% |
     Pseudo density:                         5.413     5.411   0.2% |
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                           704.993     0.708   0.0% |
     Atomic:                                 0.056     0.056   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.086     0.086   0.0% |
     Communicate:                           17.124    17.124   0.5% |
     Hartree integrate/restrict:            22.809    22.809   0.7% |
     New Kinetic Energy:                    68.883    68.883   2.0% ||
     Poisson:                              115.995     4.669   0.1% |
      Communicate from 1D:                  18.521    18.521   0.5% |
      Communicate from 2D:                  16.920    16.920   0.5% |
      Communicate to 1D:                    16.482    16.482   0.5% |
      Communicate to 2D:                    21.773    21.773   0.6% |
      FFT 1D:                               13.146    13.146   0.4% |
      FFT 2D:                               24.483    24.483   0.7% |
     XC 3D grid:                           477.303   477.303  13.9% |-----|
     vbar:                                   2.028     2.028   0.1% |
  LUMO gradient:                           210.413    46.733   1.4% ||
   Apply hamiltonian:                      163.681   163.681   4.8% |-|
  Orthonormalize:                           43.126     0.162   0.0% |
   Orthonormalize:                           0.399     0.000   0.0% |
    calc_s_matrix:                           0.082     0.082   0.0% |
    inverse-cholesky:                        0.081     0.081   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.235     0.235   0.0% |
   calc_s_matrix:                           10.447    10.447   0.3% |
   inverse-cholesky:                        14.497    14.497   0.4% |
   projections:                              0.377     0.377   0.0% |
   rotate_psi_s:                            17.244    17.244   0.5% |
 Hamiltonian:                               11.290     0.026   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:                               0.255     0.255   0.0% |
  Hartree integrate/restrict:                0.424     0.424   0.0% |
  New Kinetic Energy:                        1.249     1.249   0.0% |
  Poisson:                                   1.806     0.047   0.0% |
   Communicate from 1D:                      0.251     0.251   0.0% |
   Communicate from 2D:                      0.249     0.249   0.0% |
   Communicate to 1D:                        0.279     0.279   0.0% |
   Communicate to 2D:                        0.339     0.339   0.0% |
   FFT 1D:                                   0.223     0.223   0.0% |
   FFT 2D:                                   0.419     0.419   0.0% |
  XC 3D grid:                                7.505     7.505   0.2% |
  vbar:                                      0.024     0.024   0.0% |
 Inner loop:                                18.270     0.900   0.0% |
  Energy and gradients:                      3.328     0.057   0.0% |
   Unitary gradients:                        0.189     0.189   0.0% |
   e/g grid calculations:                    3.083     0.145   0.0% |
    Apply hamiltonian:                       2.938     2.938   0.1% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                  14.041     0.001   0.0% |
   Density:                                  0.948     0.000   0.0% |
    Atomic density matrices:                 0.193     0.193   0.0% |
    Mix:                                     0.588     0.588   0.0% |
    Multipole moments:                       0.055     0.055   0.0% |
    Pseudo density:                          0.111     0.111   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             13.092     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:                             0.358     0.358   0.0% |
    Hartree integrate/restrict:              0.387     0.387   0.0% |
    New Kinetic Energy:                      1.435     1.435   0.0% |
    Poisson:                                 2.063     0.105   0.0% |
     Communicate from 1D:                    0.283     0.283   0.0% |
     Communicate from 2D:                    0.352     0.352   0.0% |
     Communicate to 1D:                      0.284     0.284   0.0% |
     Communicate to 2D:                      0.363     0.363   0.0% |
     FFT 1D:                                 0.231     0.231   0.0% |
     FFT 2D:                                 0.445     0.445   0.0% |
    XC 3D grid:                              8.790     8.790   0.3% |
    vbar:                                    0.034     0.034   0.0% |
 Orthonormalize:                             0.376     0.000   0.0% |
  Orthonormalize:                            0.376     0.000   0.0% |
   calc_s_matrix:                            0.075     0.075   0.0% |
   inverse-cholesky:                         0.134     0.134   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.166     0.166   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      33.594    33.594   1.0% |
-------------------------------------------------------------------
Total:                                              3432.348 100.0%

Memory usage: 2.19 GiB
Date: Wed Jul 19 14:10:30 2023
