
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-80
Date:   Fri Sep 29 15:21:51 2023
Arch:   x86_64
Pid:    3947373
CWD:    /users/home/aes38/Rydberg/new/ammonia/sicreal
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_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: False,
                excited_state: False,
                functional: {'name': 'PZ-SIC'},
                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: PM_PZ,
                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: True,
                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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # LCAO basis set for N:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/N.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.8594 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.0625 Bohr: 2p-sz confined orbital
    #     l=0, rc=6.4844 Bohr: NGTO(s,0.2248000)
    #     l=0, rc=11.6406 Bohr: NGTO(s,0.0612400)
    #     l=1, rc=6.5625 Bohr: NGTO(p,0.2185000)
    #     l=1, rc=12.0625 Bohr: NGTO(p,0.0561100)
    #     l=2, rc=3.7344 Bohr: NGTO(d,0.8170000)
    #     l=2, rc=6.6562 Bohr: NGTO(d,0.2300000)
    #   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: -1519.191991  # 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: PZ-SIC
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 144*144*136 grid
  Fine grid: 288*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 288*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: [2, 0, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 179.88 MiB
  Calculator: 29.81 MiB
    Density: 11.28 MiB
      Arrays: 11.23 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.35 MiB
      Arrays: 8.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 10.18 MiB
      Arrays psit_nG: 8.64 MiB
      Eigensolver: 1.54 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: 4
Number of atomic orbitals: 49
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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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
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 |            .----------------------------------------------------.  
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 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   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    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Perdew-Zunger localization started

INNER LOOP:
                      Kohn-Sham          SIC        Total             
           time         energy:      energy:      energy:       Error:       G_max:
iter:   1  15:21:56    0.000000     3.134500     3.134500      3.6e-01      3.4e-01
iter:   2  15:21:57    0.000000     3.114518     3.114518      2.2e-01      2.3e-01
iter:   3  15:21:58    0.000000     3.097315     3.097315      7.8e-03      9.7e-03
iter:   4  15:21:59    0.000000     3.097288     3.097288      2.0e-03      2.6e-03
iter:   5  15:21:59    0.000000     3.097284     3.097284      1.6e-03      1.9e-03
iter:   6  15:22:00    0.000000     3.097283     3.097283      1.1e-03      1.4e-03
iter:   7  15:22:01    0.000000     3.097283     3.097283      3.6e-04      4.4e-04
INNER LOOP FINISHED.

Total number of e/g calls:7
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:22:04   -16.067169  +1.08  -1.19    -0.0000           0
iter:   2 15:22:09   -16.780673  +0.28  -1.28    +0.0000           5
iter:   3 15:22:12   -16.830047  -0.30  -2.25    +0.0000           3
iter:   4 15:22:15   -16.846765  +0.19  -2.12    +0.0000           3
iter:   5 15:22:18   -16.807817  +1.17  -2.50    -0.0000           3
iter:   6 15:22:21   -16.852753  -1.37  -2.72    -0.0000           3
iter:   7 15:22:23   -16.852961  -2.45  -3.74    +0.0000           1
iter:   8 15:22:26   -16.853016c -1.52  -3.28    -0.0000           3
iter:   9 15:22:29   -16.852240c -0.51  -3.43    -0.0000           3
iter:  10 15:22:31   -16.853102c -2.62  -3.67    -0.0000           1
iter:  11 15:22:32   -16.853110c -3.55  -4.56c   +0.0000           1
iter:  12 15:22:34   -16.853112c -3.51  -4.23c   +0.0000           1
iter:  13 15:22:35   -16.853110c -3.01  -4.60c   +0.0000           1
iter:  14 15:22:37   -16.853113c -4.66  -4.96c   +0.0000           1
iter:  15 15:22:39   -16.853113c -5.57  -5.36c   +0.0000           1
iter:  16 15:22:40   -16.853113c -5.24  -5.30c   +0.0000           1
iter:  17 15:22:42   -16.853113c -4.66  -5.43c   +0.0000           1
iter:  18 15:22:43   -16.853113c -6.31  -5.87c   +0.0000           1
iter:  19 15:22:45   -16.853113c -6.60  -6.21c   -0.0000           1
iter:  20 15:22:46   -16.853113c -5.87  -5.97c   +0.0000           1
iter:  21 15:22:48   -16.853113c -5.56  -6.08c   -0.0000           1
iter:  22 15:22:50   -16.853113c -4.94  -5.72c   -0.0000           1
iter:  23 15:22:51   -16.853113c -6.52  -5.94c   -0.0000           1
iter:  24 15:22:53   -16.853113c -6.98  -6.45c   +0.0000           1
iter:  25 15:22:54   -16.853113c -6.81  -6.10c   +0.0000           1
iter:  26 15:22:56   -16.853113c -5.98  -6.25c   +0.0000           1
iter:  27 15:22:58   -16.853113c -7.42c -6.47c   -0.0000           1

Occupied states converged after 28 KS and 42 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 27 iterations.

Dipole moment: (-0.000000, -0.000205, -0.353742) |e|*Ang

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

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +14.204203
Potential:      -16.501207
External:        +0.000000
XC:             -17.314944
Entropy (-ST):   +0.000000
Local:           +0.238384
SIC:             +2.520451
--------------------------
Free energy:    -16.853113
Extrapolated:   -16.853113

Spin contamination: 0.000001 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -28.91359    1.00000    -28.91359    1.00000
    1    -17.99768    1.00000    -17.99767    1.00000
    2    -17.98633    1.00000    -17.98632    1.00000
    3    -12.14719    1.00000    -12.14720    1.00000
    4     -0.54083    0.00000     -0.54083    0.00000
    5      0.79242    0.00000      0.79242    0.00000
    6      0.79252    0.00000      0.79252    0.00000
    7      2.45252    0.00000      2.45252    0.00000
    8      3.23606    0.00000      3.23606    0.00000
    9      3.79012    0.00000      3.79012    0.00000
   10      3.79021    0.00000      3.79021    0.00000
   11      4.28023    0.00000      4.28023    0.00000
   12      4.28063    0.00000      4.28063    0.00000
   13      6.00786    0.00000      6.00786    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    0    -21.16862    1.00000    0    -21.16862    1.00000
    1    -21.16860    1.00000    1    -21.16859    1.00000
    2    -21.13244    1.00000    2    -21.13240    1.00000
    3    -13.57513    1.00000    3    -13.57517    1.00000
    4     -0.36671    0.00000    4     -0.36671    0.00000
    5      1.05085    0.00000    5      1.05085    0.00000
    6      1.05094    0.00000    6      1.05094    0.00000
    7      2.46000    0.00000    7      2.46000    0.00000
    8      3.11161    0.00000    8      3.11161    0.00000
    9      3.85275    0.00000    9      3.85275    0.00000
   10      3.85286    0.00000   10      3.85286    0.00000
   11      3.95917    0.00000   11      3.95917    0.00000
   12      3.95953    0.00000   12      3.95953    0.00000
   13      5.95074    0.00000   13      5.95074    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.384100 -10.632996  -0.248896    1.000  1.000
band:   1   10.376877 -10.627978  -0.251101    1.000  1.000
band:   2   10.384104 -10.633000  -0.248895    1.000  1.000
band:   3    9.612065 -10.123397  -0.511333    1.000  1.000
---------------------------------------------------------
Total       40.757146 -42.017371  -1.260226


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.612077 -10.123407  -0.511330    1.000  1.000
band:   1   10.376868 -10.627972  -0.251104    1.000  1.000
band:   2   10.384099 -10.632996  -0.248897    1.000  1.000
band:   3   10.384105 -10.633000  -0.248895    1.000  1.000
---------------------------------------------------------
Total       40.757149 -42.017375  -1.260225


Fermi level: -5.71755

Gap: 11.606 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                          0.456     0.002   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:          0.017     0.017   0.0% |
 Initialize Hamiltonian:              0.001     0.001   0.0% |
 Poisson:                             0.122     0.005   0.0% |
  Communicate from 1D:                0.024     0.024   0.0% |
  Communicate from 2D:                0.018     0.018   0.0% |
  Communicate to 1D:                  0.022     0.022   0.0% |
  Communicate to 2D:                  0.034     0.034   0.0% |
  FFT 1D:                             0.006     0.006   0.0% |
  FFT 2D:                             0.014     0.014   0.0% |
 XC 3D grid:                          0.273     0.273   0.4% |
 vbar:                                0.003     0.003   0.0% |
LCAO initialization:                  0.375     0.306   0.4% |
 LCAO eigensolver:                    0.059     0.000   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.055     0.055   0.1% |
  Orbital Layouts:                    0.004     0.004   0.0% |
  Potential matrix:                   0.000     0.000   0.0% |
 LCAO to grid:                        0.005     0.005   0.0% |
 Set positions (LCAO WFS):            0.005     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:                             0.002     0.002   0.0% |
  mktci:                              0.002     0.002   0.0% |
SCF-cycle:                           64.549     0.135   0.2% |
 Apply hamiltonian:                   0.055     0.055   0.1% |
 Density:                             0.024     0.000   0.0% |
  Atomic density matrices:            0.002     0.002   0.0% |
  Mix:                                0.020     0.020   0.0% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.003     0.003   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:           56.402     1.177   1.7% ||
  Apply hamiltonian:                  0.886     0.886   1.3% ||
  Density:                            0.686     0.000   0.0% |
   Atomic density matrices:           0.042     0.042   0.1% |
   Mix:                               0.560     0.560   0.8% |
   Multipole moments:                 0.007     0.007   0.0% |
   Pseudo density:                    0.076     0.076   0.1% |
    Symmetrize density:               0.001     0.001   0.0% |
  Get Search Direction:               6.137     6.137   8.8% |---|
  Hamiltonian:                       12.305     0.035   0.1% |
   Atomic:                            0.006     0.006   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.010     0.010   0.0% |
   Communicate:                       0.985     0.985   1.4% ||
   Hartree integrate/restrict:        0.478     0.478   0.7% |
   New Kinetic Energy:                0.224     0.224   0.3% |
   Poisson:                           2.560     0.130   0.2% |
    Communicate from 1D:              0.550     0.550   0.8% |
    Communicate from 2D:              0.453     0.453   0.6% |
    Communicate to 1D:                0.440     0.440   0.6% |
    Communicate to 2D:                0.502     0.502   0.7% |
    FFT 1D:                           0.167     0.167   0.2% |
    FFT 2D:                           0.318     0.318   0.5% |
   XC 3D grid:                        7.952     7.952  11.4% |----|
   vbar:                              0.055     0.055   0.1% |
  Inner loop:                        33.083     0.294   0.4% |
   Energy and gradients:             32.779     0.054   0.1% |
    SIC e/g grid calculations:       32.633     0.210   0.3% |
     Get Pseudo Potential:           21.625    21.625  31.0% |-----------|
     PAW:                            10.799    10.799  15.5% |-----|
    Unitary gradients:                0.092     0.092   0.1% |
   Unitary matrix:                    0.010     0.010   0.0% |
  Orthonormalize:                     0.524     0.011   0.0% |
   Orthonormalize:                    0.026     0.000   0.0% |
    calc_s_matrix:                    0.004     0.004   0.0% |
    inverse-cholesky:                 0.009     0.009   0.0% |
    projections:                      0.000     0.000   0.0% |
    rotate_psi_s:                     0.012     0.012   0.0% |
   calc_s_matrix:                     0.081     0.081   0.1% |
   inverse-cholesky:                  0.088     0.088   0.1% |
   projections:                       0.007     0.007   0.0% |
   rotate_psi_s:                      0.312     0.312   0.4% |
  SIC e/g grid calculations:          1.600     0.016   0.0% |
   Get Pseudo Potential:              1.069     1.069   1.5% ||
   PAW:                               0.515     0.515   0.7% |
  projections:                        0.003     0.003   0.0% |
 Hamiltonian:                         0.433     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   0.1% |
  Hartree integrate/restrict:         0.017     0.017   0.0% |
  New Kinetic Energy:                 0.008     0.008   0.0% |
  Poisson:                            0.089     0.005   0.0% |
   Communicate from 1D:               0.018     0.018   0.0% |
   Communicate from 2D:               0.016     0.016   0.0% |
   Communicate to 1D:                 0.015     0.015   0.0% |
   Communicate to 2D:                 0.017     0.017   0.0% |
   FFT 1D:                            0.006     0.006   0.0% |
   FFT 2D:                            0.012     0.012   0.0% |
  XC 3D grid:                         0.281     0.281   0.4% |
  vbar:                               0.002     0.002   0.0% |
 Initial Localization:                6.642     0.770   1.1% |
  Inner loop:                         5.872     0.027   0.0% |
   Energy and gradients:              5.844     0.009   0.0% |
    SIC e/g grid calculations:        5.818     0.035   0.0% |
     Get Pseudo Potential:            3.869     3.869   5.5% |-|
     PAW:                             1.914     1.914   2.7% ||
    Unitary gradients:                0.017     0.017   0.0% |
   Unitary matrix:                    0.001     0.001   0.0% |
 SIC e/g grid calculations:           0.763     0.008   0.0% |
  Get Pseudo Potential:               0.500     0.500   0.7% |
  PAW:                                0.256     0.256   0.4% |
 Subspace diag:                       0.095     0.000   0.0% |
  calc_h_matrix:                      0.080     0.006   0.0% |
   Apply hamiltonian:                 0.075     0.075   0.1% |
  diagonalize:                        0.003     0.003   0.0% |
  rotate_psi:                         0.012     0.012   0.0% |
 projections:                         0.000     0.000   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                                4.432     4.432   6.3% |--|
------------------------------------------------------------
Total:                                         69.813 100.0%

Memory usage: 485.86 MiB
Date: Fri Sep 29 15:23:01 2023
