
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-37
Date:   Sat Aug 26 19:02:06 2023
Arch:   x86_64
Pid:    3865468
CWD:    /users/home/aes38/Rydberg/new/water/Real
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
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:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: True,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

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
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  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
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # 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.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

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
 

Densities:
  Coarse grid: 132*144*136 grid
  Fine grid: 264*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 442.06 MiB
  Calculator: 225.13 MiB
    Density: 84.62 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 62.63 MiB
      Arrays: 62.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 77.88 MiB
      Arrays psit_nG: 66.05 MiB
      Eigensolver: 11.80 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  14 bands from LCAO basis set

              .------------------------------------------------.  
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 *            |                                                |  
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 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
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 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 19:02:50   -14.069020  +1.02  -1.29    -0.0000
iter:   2 19:03:06   -14.437955  +0.35  -1.52    -0.0000
iter:   3 19:03:24   -14.487750  -0.34  -2.22    +0.0000
iter:   4 19:03:43   -14.503466  -0.30  -2.25    -0.0000
iter:   5 19:04:00   -14.478269  +0.96  -2.53    +0.0000
iter:   6 19:04:19   -14.506090  -1.85  -2.79    -0.0000
iter:   7 19:04:38   -14.506202  -2.58  -3.97    +0.0000
iter:   8 19:04:56   -14.506036c -1.04  -3.45    +0.0000
iter:   9 19:05:15   -14.505889c -0.84  -3.54    -0.0000
iter:  10 19:05:32   -14.506305c -3.19  -3.80    -0.0000
iter:  11 19:05:50   -14.506307c -3.80  -4.90c   -0.0000
iter:  12 19:06:05   -14.506308c -3.34  -4.37c   +0.0000
iter:  13 19:06:23   -14.506300c -2.49  -4.49c   -0.0000
iter:  14 19:06:42   -14.506309c -4.76  -4.65c   -0.0000
iter:  15 19:07:00   -14.506309c -5.40  -5.78c   +0.0000
iter:  16 19:07:18   -14.506309c -5.20  -5.36c   -0.0000
iter:  17 19:07:36   -14.506309c -4.58  -5.56c   +0.0000
iter:  18 19:07:53   -14.506309c -6.63  -5.76c   -0.0000
iter:  19 19:08:11   -14.506309c -7.41c -6.71c   +0.0000

Occupied states converged after 20 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  19:08:20   -1.596040     3.3e+00
iter:   2  19:08:30   -1.611142     2.5e+00
iter:   3  19:08:40   -1.624072     1.5e+00
iter:   4  19:08:52   -1.633371     1.6e+00
iter:   5  19:09:03   -1.637949     8.9e+00
iter:   6  19:09:12   -1.628203     5.2e+01
iter:   7  19:09:24   -1.646653     1.6e+01
iter:   8  19:09:34   -1.651530     1.4e+01
iter:   9  19:09:45   -1.641676     4.6e+01
iter:  10  19:09:55   -1.648610     3.9e+01
iter:  11  19:10:07   -1.657363     2.4e+01
iter:  12  19:10:17   -1.637668     8.6e+01
iter:  13  19:10:29   -1.661678     2.6e+01
iter:  14  19:10:38   -1.640425     9.4e+01
iter:  15  19:10:48   -1.654587     5.9e+01
iter:  16  19:10:59   -1.649962     8.1e+01
iter:  17  19:11:09   -1.660177     5.9e+01
iter:  18  19:11:18   -1.643290     1.1e+02
iter:  19  19:11:30   -1.660255     7.2e+01
iter:  20  19:11:40   -1.565495     3.5e+02
iter:  21  19:11:51   -1.582898     3.1e+02
iter:  22  19:12:02   -1.488461     5.9e+02
iter:  23  19:12:12   -1.486775     6.0e+02
iter:  24  19:12:24   -1.631386     1.9e+02
iter:  25  19:12:34   -1.661457     1.1e+02
iter:  26  19:12:44   -1.471935     6.7e+02
iter:  27  19:12:55   -1.445492     7.5e+02
iter:  28  19:13:05   -1.535916     4.9e+02
iter:  29  19:13:15   -1.557376     4.3e+02
iter:  30  19:13:26   -1.597067     3.2e+02
iter:  31  19:13:35   -1.631966     2.2e+02
iter:  32  19:13:46   -1.640618     2.0e+02
iter:  33  19:13:55   -1.503138     5.4e+02
iter:  34  19:14:04   -1.531290     4.6e+02
iter:  35  19:14:14   -1.590492     3.4e+02
iter:  36  19:14:24   -1.676726     8.8e+01
iter:  37  19:14:34   -1.613358     2.7e+02
iter:  38  19:14:44   -1.671464     9.0e+01
iter:  39  19:14:55   -1.698582     1.6e+01
iter:  40  19:15:05   -1.633316     1.9e+02
iter:  41  19:15:15   -1.700939     3.2e+00
iter:  42  19:15:26   -1.695579     1.9e+01
iter:  43  19:15:36   -1.659687     1.2e+02
iter:  44  19:15:45   -1.163212     1.5e+03
iter:  45  19:15:56   -1.692858     2.0e+01
iter:  46  19:16:07   -1.700008     1.0e+00
iter:  47  19:16:18   -1.699529     1.6e+00
iter:  48  19:16:27   -1.689960     2.4e+01
iter:  49  19:16:36   -1.690255     2.1e+01
iter:  50  19:16:47   -1.694216     1.1e+01
iter:  51  19:16:59   -1.698233     2.9e-01
iter:  52  19:17:10   -1.698315     2.3e-02
iter:  53  19:17:20   -1.697610     1.8e+00
iter:  54  19:17:30   -1.697701     1.4e+00
iter:  55  19:17:39   -1.689142     2.2e+01
iter:  56  19:17:49   -1.697958     3.5e-01
iter:  57  19:17:59   -1.698106     1.5e-02
iter:  58  19:18:09   -1.697887     5.2e-01
iter:  59  19:18:18   -1.697281     2.2e+00
iter:  60  19:18:29   -1.697936     2.9e-01
iter:  61  19:18:39   -1.698000     5.8e-02
iter:  62  19:18:49   -1.697924     2.2e-01
iter:  63  19:19:00   -1.697823     3.7e-01
iter:  64  19:19:12   -1.697766     5.1e-01
iter:  65  19:19:23   -1.697940     3.5e-02
iter:  66  19:19:34   -1.697940     5.2e-02
iter:  67  19:19:45   -1.697950     2.6e-02
iter:  68  19:19:56   -1.697548     1.1e+00
iter:  69  19:20:07   -1.697944     1.9e-02
iter:  70  19:20:18   -1.697951     1.1e-03
iter:  71  19:20:30   -1.697939     2.2e-02
iter:  72  19:20:39   -1.697931     2.9e-02
iter:  73  19:20:50   -1.697709     6.4e-01
iter:  74  19:21:00   -1.697932     3.4e-03
iter:  75  19:21:09   -1.697934     1.5e-03
iter:  76  19:21:20   -1.697925     2.1e-02
iter:  77  19:21:27   -1.697915     4.1e-02
iter:  78  19:21:37   -1.697927     2.1e-03
iter:  79  19:21:48   -1.697928     2.5e-04

Unoccupied orbitals converged after 79 iterations

Converged after 19 iterations.

Dipole moment: (-0.000000, -0.000000, -0.373304) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.000000)
   1 H  ( 0.000000,  0.000000, -0.000000)
   2 H  ( 0.000000,  0.000000, -0.000000)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +17.030965
Potential:      -18.972453
External:        +0.000000
XC:             -12.915572
Entropy (-ST):   +0.000000
Local:           +0.350750
SIC:             +0.000000
--------------------------
Free energy:    -14.506309
Extrapolated:   -14.506309

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.38406    1.00000    -25.38406    1.00000
    1    -13.21090    1.00000    -13.21090    1.00000
    2     -9.34349    1.00000     -9.34349    1.00000
    3     -7.26069    1.00000     -7.26069    1.00000
    4     -0.93771    0.00000     -0.93771    0.00000
    5      0.26619    0.00000      0.26619    0.00000
    6      0.40567    0.00000      0.40567    0.00000
    7      0.42293    0.00000      0.42293    0.00000
    8      0.45435    0.00000      0.45435    0.00000
    9      0.73077    0.00000      0.73077    0.00000
   10      0.74424    0.00000      0.74424    0.00000
   11      0.86019    0.00000      0.86019    0.00000
   12      0.87157    0.00000      0.87157    0.00000
   13      0.93536    0.00000      0.93536    0.00000

Fermi level: -5.89394

Gap: 6.323 eV
Transition (v -> c):
  (s=1, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=4, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                          5.180     0.022   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:                         0.168     0.168   0.0% |
 Hartree integrate/restrict:          0.219     0.219   0.0% |
 Initialize Hamiltonian:              0.000     0.000   0.0% |
 Poisson:                             1.093     0.072   0.0% |
  Communicate from 1D:                0.161     0.161   0.0% |
  Communicate from 2D:                0.163     0.163   0.0% |
  Communicate to 1D:                  0.162     0.162   0.0% |
  Communicate to 2D:                  0.167     0.167   0.0% |
  FFT 1D:                             0.111     0.111   0.0% |
  FFT 2D:                             0.258     0.258   0.0% |
 XC 3D grid:                          3.646     3.646   0.3% |
 vbar:                                0.031     0.031   0.0% |
LCAO initialization:                  1.233     0.865   0.1% |
 LCAO eigensolver:                    0.206     0.001   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.050     0.050   0.0% |
  Orbital Layouts:                    0.098     0.098   0.0% |
  Potential matrix:                   0.058     0.058   0.0% |
 LCAO to grid:                        0.143     0.143   0.0% |
 Set positions (LCAO WFS):            0.020     0.017   0.0% |
  Basic WFS set positions:            0.000     0.000   0.0% |
  Basis functions set positions:      0.000     0.000   0.0% |
  P tci:                              0.000     0.000   0.0% |
  ST tci:                             0.001     0.001   0.0% |
  mktci:                              0.001     0.001   0.0% |
SCF-cycle:                         1173.507     1.907   0.2% |
 Apply hamiltonian:                   3.966     3.966   0.3% |
 Density:                             0.433     0.000   0.0% |
  Atomic density matrices:            0.022     0.022   0.0% |
  Mix:                                0.338     0.338   0.0% |
  Multipole moments:                  0.026     0.026   0.0% |
  Pseudo density:                     0.047     0.047   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:         1160.275    69.826   5.8% |-|
  Apply hamiltonian:                 28.410    28.410   2.4% ||
  Density:                            8.817     0.001   0.0% |
   Atomic density matrices:           0.746     0.746   0.1% |
   Mix:                               6.924     6.924   0.6% |
   Multipole moments:                 0.310     0.310   0.0% |
   Pseudo density:                    0.837     0.836   0.1% |
    Symmetrize density:               0.001     0.001   0.0% |
  Get Search Direction:             813.913   813.913  68.2% |--------------------------|
  Gradient unoccupied orbitals:     122.540    24.870   2.1% ||
   Apply hamiltonian:                83.218    83.218   7.0% |--|
   Orthonormalize:                   14.452     0.050   0.0% |
    calc_s_matrix:                    3.232     3.232   0.3% |
    inverse-cholesky:                 5.831     5.831   0.5% |
    projections:                      0.099     0.099   0.0% |
    rotate_psi_s:                     5.240     5.240   0.4% |
  Hamiltonian:                      112.979     0.169   0.0% |
   Atomic:                            0.005     0.005   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.010     0.010   0.0% |
   Communicate:                       2.887     2.887   0.2% |
   Hartree integrate/restrict:        4.185     4.185   0.4% |
   New Kinetic Energy:                8.071     8.071   0.7% |
   Poisson:                          19.408     1.028   0.1% |
    Communicate from 1D:              2.878     2.878   0.2% |
    Communicate from 2D:              2.969     2.969   0.2% |
    Communicate to 1D:                2.757     2.757   0.2% |
    Communicate to 2D:                3.082     3.082   0.3% |
    FFT 1D:                           2.093     2.093   0.2% |
    FFT 2D:                           4.601     4.601   0.4% |
   XC 3D grid:                       77.863    77.863   6.5% |--|
   vbar:                              0.383     0.383   0.0% |
  Orthonormalize:                     3.779     0.019   0.0% |
   Orthonormalize:                    0.189     0.000   0.0% |
    calc_s_matrix:                    0.044     0.044   0.0% |
    inverse-cholesky:                 0.083     0.083   0.0% |
    projections:                      0.001     0.001   0.0% |
    rotate_psi_s:                     0.061     0.061   0.0% |
   calc_s_matrix:                     0.732     0.732   0.1% |
   inverse-cholesky:                  1.527     1.527   0.1% |
   projections:                       0.038     0.038   0.0% |
   rotate_psi_s:                      1.273     1.273   0.1% |
  projections:                        0.011     0.011   0.0% |
 Hamiltonian:                         5.211     0.016   0.0% |
  Atomic:                             0.000     0.000   0.0% |
   XC Correction:                     0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:      0.013     0.013   0.0% |
  Communicate:                        0.188     0.188   0.0% |
  Hartree integrate/restrict:         0.140     0.140   0.0% |
  New Kinetic Energy:                 0.442     0.442   0.0% |
  Poisson:                            0.849     0.027   0.0% |
   Communicate from 1D:               0.111     0.111   0.0% |
   Communicate from 2D:               0.152     0.152   0.0% |
   Communicate to 1D:                 0.124     0.124   0.0% |
   Communicate to 2D:                 0.115     0.115   0.0% |
   FFT 1D:                            0.096     0.096   0.0% |
   FFT 2D:                            0.225     0.225   0.0% |
  XC 3D grid:                         3.553     3.553   0.3% |
  vbar:                               0.010     0.010   0.0% |
 Subspace diag:                       1.716     0.000   0.0% |
  calc_h_matrix:                      1.594     0.055   0.0% |
   Apply hamiltonian:                 1.539     1.539   0.1% |
  diagonalize:                        0.064     0.064   0.0% |
  rotate_psi:                         0.057     0.057   0.0% |
 projections:                         0.000     0.000   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                               14.342    14.342   1.2% |
------------------------------------------------------------
Total:                                       1194.262 100.0%

Memory usage: 1.64 GiB
Date: Sat Aug 26 19:22:01 2023
