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

User:   aes38@compute-77
Date:   Thu Sep 28 12:24:06 2023
Arch:   x86_64
Pid:    32072
CWD:    /users/home/aes38/Rydberg/new/water/trial/fromgroundpbe
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
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: {force_complex_dtype: True,
         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: 176.93 MiB
  Calculator: 36.59 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 18.62 MiB
      Arrays psit_nG: 15.79 MiB
      Eigensolver: 2.82 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Initializing position-dependent things.

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

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

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 12:24:11   -14.069020  +1.02  -1.29    -0.0000
iter:   2 12:24:12   -14.437955  +0.35  -1.52    -0.0000
iter:   3 12:24:13   -14.487750  -0.34  -2.22    -0.0000
iter:   4 12:24:14   -14.503466  -0.30  -2.25    +0.0000
iter:   5 12:24:15   -14.478269  +0.96  -2.53    -0.0000
iter:   6 12:24:16   -14.506090  -1.85  -2.79    -0.0000
iter:   7 12:24:17   -14.506202  -2.58  -3.97    +0.0000
iter:   8 12:24:18   -14.506036c -1.04  -3.45    -0.0000
iter:   9 12:24:20   -14.505889c -0.84  -3.54    -0.0000
iter:  10 12:24:21   -14.506305c -3.19  -3.80    +0.0000
iter:  11 12:24:22   -14.506307c -3.80  -4.90c   +0.0000
iter:  12 12:24:23   -14.506308c -3.34  -4.37c   -0.0000
iter:  13 12:24:24   -14.506300c -2.49  -4.49c   +0.0000
iter:  14 12:24:25   -14.506309c -4.76  -4.65c   -0.0000
iter:  15 12:24:26   -14.506309c -5.40  -5.78c   +0.0000
iter:  16 12:24:27   -14.506309c -5.20  -5.36c   -0.0000
iter:  17 12:24:28   -14.506309c -4.58  -5.56c   +0.0000
iter:  18 12:24:29   -14.506309c -6.63  -5.76c   +0.0000
iter:  19 12:24:30   -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  12:24:31   -1.596041     3.3e+00
iter:   2  12:24:31   -1.611142     2.5e+00
iter:   3  12:24:32   -1.624073     1.5e+00
iter:   4  12:24:32   -1.633372     1.6e+00
iter:   5  12:24:33   -1.637950     8.9e+00
iter:   6  12:24:33   -1.628206     5.2e+01
iter:   7  12:24:34   -1.646653     1.6e+01
iter:   8  12:24:34   -1.651524     1.4e+01
iter:   9  12:24:35   -1.641672     4.6e+01
iter:  10  12:24:36   -1.648603     3.8e+01
iter:  11  12:24:36   -1.657348     2.4e+01
iter:  12  12:24:37   -1.637665     8.6e+01
iter:  13  12:24:38   -1.661658     2.6e+01
iter:  14  12:24:38   -1.640401     9.4e+01
iter:  15  12:24:39   -1.654564     5.9e+01
iter:  16  12:24:39   -1.649909     8.2e+01
iter:  17  12:24:40   -1.660139     5.9e+01
iter:  18  12:24:41   -1.643234     1.1e+02
iter:  19  12:24:41   -1.660192     7.2e+01
iter:  20  12:24:42   -1.565370     3.5e+02
iter:  21  12:24:42   -1.582779     3.1e+02
iter:  22  12:24:43   -1.488254     5.9e+02
iter:  23  12:24:43   -1.486568     6.0e+02
iter:  24  12:24:44   -1.631290     1.9e+02
iter:  25  12:24:44   -1.661371     1.1e+02
iter:  26  12:24:45   -1.471926     6.7e+02
iter:  27  12:24:46   -1.445518     7.5e+02
iter:  28  12:24:46   -1.536042     4.9e+02
iter:  29  12:24:47   -1.557542     4.3e+02
iter:  30  12:24:47   -1.597175     3.2e+02
iter:  31  12:24:48   -1.631982     2.2e+02
iter:  32  12:24:48   -1.640792     2.0e+02
iter:  33  12:24:49   -1.503112     5.4e+02
iter:  34  12:24:49   -1.531256     4.6e+02
iter:  35  12:24:50   -1.590639     3.4e+02
iter:  36  12:24:50   -1.676869     8.8e+01
iter:  37  12:24:51   -1.613704     2.7e+02
iter:  38  12:24:52   -1.671298     9.0e+01
iter:  39  12:24:52   -1.698484     1.6e+01
iter:  40  12:24:53   -1.633450     1.9e+02
iter:  41  12:24:53   -1.700915     3.2e+00
iter:  42  12:24:54   -1.695497     1.9e+01
iter:  43  12:24:54   -1.659714     1.2e+02
iter:  44  12:24:55   -1.153033     1.6e+03
iter:  45  12:24:55   -1.692541     2.1e+01
iter:  46  12:24:56   -1.699985     1.1e+00
iter:  47  12:24:57   -1.699515     1.6e+00
iter:  48  12:24:57   -1.689964     2.4e+01
iter:  49  12:24:58   -1.691285     1.8e+01
iter:  50  12:24:58   -1.693203     1.4e+01
iter:  51  12:24:59   -1.698259     3.2e-01
iter:  52  12:24:59   -1.698356     1.3e-02
iter:  53  12:25:00   -1.697657     1.8e+00
iter:  54  12:25:00   -1.697731     1.4e+00
iter:  55  12:25:01   -1.688861     2.2e+01
iter:  56  12:25:02   -1.698017     3.1e-01
iter:  57  12:25:02   -1.698148     1.0e-02
iter:  58  12:25:03   -1.697911     5.5e-01
iter:  59  12:25:03   -1.697428     1.9e+00
iter:  60  12:25:04   -1.697989     2.4e-01
iter:  61  12:25:04   -1.698031     6.0e-02
iter:  62  12:25:05   -1.697961     2.0e-01
iter:  63  12:25:05   -1.697845     4.0e-01
iter:  64  12:25:06   -1.697896     2.5e-01
iter:  65  12:25:07   -1.697973     3.4e-02
iter:  66  12:25:07   -1.697973     5.1e-02
iter:  67  12:25:08   -1.697968     6.0e-02
iter:  68  12:25:08   -1.697927     1.7e-01
iter:  69  12:25:09   -1.697983     1.1e-02
iter:  70  12:25:09   -1.697984     6.1e-03
iter:  71  12:25:10   -1.697981     5.2e-03
iter:  72  12:25:10   -1.697599     1.0e+00
iter:  73  12:25:11   -1.697964     3.0e-02
iter:  74  12:25:11   -1.697975     6.0e-04
iter:  75  12:25:12   -1.697965     2.2e-02
iter:  76  12:25:13   -1.697960     3.0e-02
iter:  77  12:25:13   -1.697961     1.8e-02
iter:  78  12:25:14   -1.697968     2.1e-04

Unoccupied orbitals converged after 78 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=0, 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:                          0.419     0.001   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:                         0.037     0.037   0.1% |
 Hartree integrate/restrict:          0.016     0.016   0.0% |
 Initialize Hamiltonian:              0.002     0.002   0.0% |
 Poisson:                             0.102     0.005   0.0% |
  Communicate from 1D:                0.022     0.022   0.0% |
  Communicate from 2D:                0.017     0.017   0.0% |
  Communicate to 1D:                  0.021     0.021   0.0% |
  Communicate to 2D:                  0.019     0.019   0.0% |
  FFT 1D:                             0.005     0.005   0.0% |
  FFT 2D:                             0.013     0.013   0.0% |
 XC 3D grid:                          0.259     0.259   0.4% |
 vbar:                                0.002     0.002   0.0% |
LCAO initialization:                  0.382     0.328   0.5% |
 LCAO eigensolver:                    0.045     0.000   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.035     0.035   0.0% |
  Orbital Layouts:                    0.008     0.008   0.0% |
  Potential matrix:                   0.000     0.000   0.0% |
  Sum over cells:                     0.000     0.000   0.0% |
 LCAO to grid:                        0.006     0.006   0.0% |
 Set positions (LCAO WFS):            0.003     0.001   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:                           64.982     0.173   0.2% |
 Apply hamiltonian:                   0.086     0.086   0.1% |
 Density:                             0.026     0.000   0.0% |
  Atomic density matrices:            0.003     0.003   0.0% |
  Mix:                                0.017     0.017   0.0% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.006     0.006   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:           64.170     3.920   5.5% |-|
  Apply hamiltonian:                  0.956     0.956   1.3% ||
  Density:                            0.463     0.000   0.0% |
   Atomic density matrices:           0.043     0.043   0.1% |
   Mix:                               0.323     0.323   0.5% |
   Multipole moments:                 0.004     0.004   0.0% |
   Pseudo density:                    0.093     0.093   0.1% |
    Symmetrize density:               0.000     0.000   0.0% |
  Get Search Direction:              38.742    38.742  54.3% |---------------------|
  Gradient unoccupied orbitals:      11.008     5.269   7.4% |--|
   Apply hamiltonian:                 2.873     2.873   4.0% |-|
   Orthonormalize:                    2.865     0.034   0.0% |
    calc_s_matrix:                    0.423     0.423   0.6% |
    inverse-cholesky:                 0.348     0.348   0.5% |
    projections:                      0.024     0.024   0.0% |
    rotate_psi_s:                     2.037     2.037   2.9% ||
  Hamiltonian:                        8.312     0.022   0.0% |
   Atomic:                            0.004     0.004   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.007     0.007   0.0% |
   Communicate:                       0.699     0.699   1.0% |
   Hartree integrate/restrict:        0.309     0.309   0.4% |
   New Kinetic Energy:                0.274     0.274   0.4% |
   Poisson:                           1.722     0.076   0.1% |
    Communicate from 1D:              0.368     0.368   0.5% |
    Communicate from 2D:              0.303     0.303   0.4% |
    Communicate to 1D:                0.304     0.304   0.4% |
    Communicate to 2D:                0.345     0.345   0.5% |
    FFT 1D:                           0.109     0.109   0.2% |
    FFT 2D:                           0.217     0.217   0.3% |
   XC 3D grid:                        5.237     5.237   7.3% |--|
   vbar:                              0.036     0.036   0.1% |
  Orthonormalize:                     0.767     0.008   0.0% |
   Orthonormalize:                    0.039     0.000   0.0% |
    calc_s_matrix:                    0.005     0.005   0.0% |
    inverse-cholesky:                 0.010     0.010   0.0% |
    projections:                      0.000     0.000   0.0% |
    rotate_psi_s:                     0.023     0.023   0.0% |
   calc_s_matrix:                     0.112     0.112   0.2% |
   inverse-cholesky:                  0.109     0.109   0.2% |
   projections:                       0.006     0.006   0.0% |
   rotate_psi_s:                      0.493     0.493   0.7% |
  projections:                        0.003     0.003   0.0% |
 Hamiltonian:                         0.400     0.001   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:                        0.035     0.035   0.0% |
  Hartree integrate/restrict:         0.015     0.015   0.0% |
  New Kinetic Energy:                 0.013     0.013   0.0% |
  Poisson:                            0.083     0.004   0.0% |
   Communicate from 1D:               0.017     0.017   0.0% |
   Communicate from 2D:               0.015     0.015   0.0% |
   Communicate to 1D:                 0.014     0.014   0.0% |
   Communicate to 2D:                 0.017     0.017   0.0% |
   FFT 1D:                            0.005     0.005   0.0% |
   FFT 2D:                            0.011     0.011   0.0% |
  XC 3D grid:                         0.250     0.250   0.4% |
  vbar:                               0.002     0.002   0.0% |
 Subspace diag:                       0.128     0.001   0.0% |
  calc_h_matrix:                      0.098     0.010   0.0% |
   Apply hamiltonian:                 0.088     0.088   0.1% |
  diagonalize:                        0.006     0.006   0.0% |
  rotate_psi:                         0.023     0.023   0.0% |
 projections:                         0.000     0.000   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                                5.545     5.545   7.8% |--|
------------------------------------------------------------
Total:                                         71.329 100.0%

Memory usage: 549.62 MiB
Date: Thu Sep 28 12:25:18 2023
