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

User:   aes38@compute-29
Date:   Sun Oct 22 16:47:15 2023
Arch:   x86_64
Pid:    66025
CWD:    /users/home/aes38/Rydberg/new/sizetests/ion
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
  charge: 1
  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:
  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
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 1.000000

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*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 1.000000 

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*296 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, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 180.49 MiB
  Calculator: 31.00 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 11.39 MiB
      Arrays psit_nG: 9.84 MiB
      Eigensolver: 1.54 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 11
Bands to converge: all

... initialized

Initializing position-dependent things.

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

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
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 *            |                                                |  
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 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
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 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  1.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 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   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 16:47:20   -20.614081  +0.68  -1.36    +1.0000
iter:   2 16:47:21   -21.273076  -0.28  -1.32    +1.0000
iter:   3 16:47:22   -21.297180  -0.70  -2.52    +1.0000
iter:   4 16:47:23   -21.306154  -0.24  -2.48    +1.0000
iter:   5 16:47:24   -21.297002  +0.52  -2.80    +1.0000
iter:   6 16:47:24   -21.310498  -0.95  -3.26    +1.0000
iter:   7 16:47:25   -21.311182  -1.21  -3.34    +1.0000
iter:   8 16:47:26   -21.311472c -1.16  -3.32    +1.0000
iter:   9 16:47:27   -21.310738c -0.53  -3.18    +1.0000
iter:  10 16:47:28   -21.311725c -1.16  -3.55    +1.0000
iter:  11 16:47:29   -21.311997c -2.80  -3.86    +1.0000
iter:  12 16:47:29   -21.312010c -3.69  -4.48c   +1.0000
iter:  13 16:47:30   -21.312012c -2.83  -4.14c   +1.0000
iter:  14 16:47:31   -21.311996c -2.24  -4.38c   +1.0000
iter:  15 16:47:32   -21.312018c -4.24  -4.63c   +1.0000
iter:  16 16:47:33   -21.312019c -5.14  -5.56c   +1.0000
iter:  17 16:47:34   -21.312019c -4.94  -5.20c   +1.0000
iter:  18 16:47:35   -21.312019c -4.20  -5.40c   +1.0000
iter:  19 16:47:35   -21.312019c -5.62  -5.70c   +1.0000
iter:  20 16:47:36   -21.312019c -7.19  -6.12c   +1.0000
iter:  21 16:47:37   -21.312019c -6.37  -5.99c   +1.0000
iter:  22 16:47:38   -21.312019c -5.95  -6.17c   +1.0000
iter:  23 16:47:39   -21.312019c -7.12  -6.30c   +1.0000
iter:  24 16:47:40   -21.312019c -8.21c -6.92c   +1.0000

Occupied states converged after 25 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:47:40  -24.358897     1.1e+01
iter:   2  16:47:40  -24.451774     6.5e+00
iter:   3  16:47:41  -24.469987     2.5e+01
iter:   4  16:47:41  -24.490239     5.3e+01
iter:   5  16:47:41  -24.279928     6.0e+02
iter:   6  16:47:41  -24.488579     4.2e+01
iter:   7  16:47:42  -24.420391     2.6e+02
iter:   8  16:47:42  -24.371259     3.4e+02
iter:   9  16:47:42  -24.381428     3.3e+02
iter:  10  16:47:43  -24.475147     9.2e+01
iter:  11  16:47:43  -24.413240     2.4e+02
iter:  12  16:47:43  -24.370725     3.2e+02
iter:  13  16:47:44  -23.589194     2.1e+03
iter:  14  16:47:44  -24.469706     4.6e+01
iter:  15  16:47:44  -24.488082     4.9e+00
iter:  16  16:47:44  -24.456919     6.8e+01
iter:  17  16:47:45  -24.430517     1.0e+02
iter:  18  16:47:45  -24.174199     7.8e+02
iter:  19  16:47:45  -24.445519     1.6e+01
iter:  20  16:47:46  -24.451376     6.6e+00
iter:  21  16:47:46  -24.428660     5.4e+01
iter:  22  16:47:46  -24.414444     3.8e+01
iter:  23  16:47:47  -24.023552     9.8e+02
iter:  24  16:47:47  -24.375106     4.4e+01
iter:  25  16:47:47  -24.395115     4.3e+00
iter:  26  16:47:47  -24.385536     8.5e+00
iter:  27  16:47:48  -24.367170     2.7e+01
iter:  28  16:47:48  -24.315736     1.2e+02
iter:  29  16:47:48  -24.364834     1.4e+00
iter:  30  16:47:49  -24.366858     2.8e-01
iter:  31  16:47:49  -24.364827     3.2e+00
iter:  32  16:47:50  -24.342904     5.1e+01
iter:  33  16:47:50  -24.359221     6.2e-01
iter:  34  16:47:50  -24.358569     1.5e-01
iter:  35  16:47:51  -24.355178     1.6e+00
iter:  36  16:47:51  -24.349762     1.2e+01
iter:  37  16:47:52  -24.354127     4.8e-01
iter:  38  16:47:52  -24.354381     4.0e-02
iter:  39  16:47:52  -24.354065     7.3e-01
iter:  40  16:47:53  -24.353808     6.6e-01
iter:  41  16:47:53  -24.351462     5.4e+00
iter:  42  16:47:53  -24.353493     1.7e-01
iter:  43  16:47:53  -24.353584     3.6e-02
iter:  44  16:47:54  -24.353602     2.0e-02
iter:  45  16:47:54  -24.353382     1.1e+00
iter:  46  16:47:54  -24.353776     2.0e-01
iter:  47  16:47:55  -24.354030     2.7e-02
iter:  48  16:47:55  -24.354094     8.4e-02
iter:  49  16:47:55  -24.353914     7.3e-01
iter:  50  16:47:56  -24.354124     1.1e-02
iter:  51  16:47:56  -24.354095     3.0e-03
iter:  52  16:47:56  -24.354025     2.9e-02
iter:  53  16:47:56  -24.353869     4.6e-01
iter:  54  16:47:57  -24.354023     3.6e-02
iter:  55  16:47:57  -24.354073     8.3e-03
iter:  56  16:47:57  -24.354104     3.5e-02
iter:  57  16:47:58  -24.354104     6.5e-02
iter:  58  16:47:58  -24.354126     8.2e-03
iter:  59  16:47:59  -24.354112     1.2e-03
iter:  60  16:47:59  -24.354083     1.7e-03
iter:  61  16:47:59  -24.354082     1.8e-02
iter:  62  16:48:00  -24.354102     2.1e-03
iter:  63  16:48:00  -24.354111     1.2e-03
iter:  64  16:48:00  -24.354120     1.3e-03
iter:  65  16:48:01  -24.354106     1.8e-02
iter:  66  16:48:01  -24.354110     3.8e-03
iter:  67  16:48:01  -24.354110     7.8e-05

Unoccupied orbitals converged after 67 iterations

Converged after 24 iterations.

Dipole moment: (10.000000, 10.923542, 11.228231) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 1.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000,  0.171479)
   1 C  ( 0.000000,  0.000000,  0.171477)
   2 H  ( 0.000000,  0.000000, -0.005302)
   3 H  ( 0.000000,  0.000000, -0.005302)
   4 H  ( 0.000000,  0.000000, -0.005302)
   5 H  ( 0.000000,  0.000000, -0.005302)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +29.417128
Potential:      -30.122117
External:        +0.000000
XC:             -20.695585
Entropy (-ST):   +0.000000
Local:           +0.088555
SIC:             +0.000000
--------------------------
Free energy:    -21.312019
Extrapolated:   -21.312019

Spin contamination: 0.044627 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -28.39326    1.00000    -27.52131    1.00000
    1    -22.65225    1.00000    -22.22021    1.00000
    2    -19.94832    1.00000    -19.74457    1.00000
    3    -18.88846    1.00000    -18.62930    1.00000
    4    -16.59203    1.00000    -16.48171    1.00000
    5    -16.50748    1.00000    -14.55437    0.00000
    6    -10.06425    0.00000     -8.42219    0.00000
    7     -5.34079    0.00000     -5.18550    0.00000
    8     -4.70431    0.00000     -4.62660    0.00000
    9     -4.38773    0.00000     -4.20905    0.00000
   10     -3.51298    0.00000     -3.12776    0.00000
   11     -3.49485    0.00000     -3.12630    0.00000
   12     -2.81954    0.00000     -2.60349    0.00000
   13     -2.51767    0.00000     -2.48385    0.00000
   14     -2.30425    0.00000     -2.23838    0.00000
   15     -1.74359    0.00000     -1.67926    0.00000

Fermi level: -16.87035

Gap: 2.037 eV
Transition (v -> c):
  (s=1, 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:                          0.593     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:                         0.044     0.044   0.1% |
 Hartree integrate/restrict:          0.015     0.015   0.0% |
 Initialize Hamiltonian:              0.002     0.002   0.0% |
 Poisson:                             0.236     0.116   0.2% |
  Communicate from 1D:                0.022     0.022   0.0% |
  Communicate from 2D:                0.019     0.019   0.0% |
  Communicate to 1D:                  0.037     0.037   0.1% |
  Communicate to 2D:                  0.021     0.021   0.0% |
  FFT 1D:                             0.008     0.008   0.0% |
  FFT 2D:                             0.013     0.013   0.0% |
 XC 3D grid:                          0.292     0.292   0.6% |
 vbar:                                0.002     0.002   0.0% |
LCAO initialization:                  0.498     0.323   0.7% |
 LCAO eigensolver:                    0.165     0.000   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.158     0.158   0.3% |
  Orbital Layouts:                    0.006     0.006   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:                              0.001     0.001   0.0% |
SCF-cycle:                           43.311     0.093   0.2% |
 Apply hamiltonian:                   0.061     0.061   0.1% |
 Density:                             0.029     0.000   0.0% |
  Atomic density matrices:            0.002     0.002   0.0% |
  Mix:                                0.023     0.023   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:           42.503     2.433   5.0% |-|
  Apply hamiltonian:                  0.937     0.937   1.9% ||
  Density:                            0.627     0.000   0.0% |
   Atomic density matrices:           0.055     0.055   0.1% |
   Mix:                               0.491     0.491   1.0% |
   Multipole moments:                 0.004     0.004   0.0% |
   Pseudo density:                    0.076     0.076   0.2% |
    Symmetrize density:               0.001     0.001   0.0% |
  Get Search Direction:              20.534    20.534  42.0% |----------------|
  Gradient unoccupied orbitals:       5.957     2.682   5.5% |-|
   Apply hamiltonian:                 1.925     1.925   3.9% |-|
   Orthonormalize:                    1.351     0.027   0.1% |
    calc_s_matrix:                    0.211     0.211   0.4% |
    inverse-cholesky:                 0.226     0.226   0.5% |
    projections:                      0.019     0.019   0.0% |
    rotate_psi_s:                     0.867     0.867   1.8% ||
  Hamiltonian:                       11.492     0.028   0.1% |
   Atomic:                            0.006     0.005   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.009     0.009   0.0% |
   Communicate:                       0.944     0.944   1.9% ||
   Hartree integrate/restrict:        0.426     0.426   0.9% |
   New Kinetic Energy:                0.314     0.314   0.6% |
   Poisson:                           2.536     0.218   0.4% |
    Communicate from 1D:              0.494     0.494   1.0% |
    Communicate from 2D:              0.443     0.443   0.9% |
    Communicate to 1D:                0.423     0.423   0.9% |
    Communicate to 2D:                0.513     0.513   1.1% |
    FFT 1D:                           0.189     0.189   0.4% |
    FFT 2D:                           0.254     0.254   0.5% |
   XC 3D grid:                        7.181     7.181  14.7% |-----|
   vbar:                              0.049     0.049   0.1% |
  Orthonormalize:                     0.519     0.010   0.0% |
   Orthonormalize:                    0.019     0.000   0.0% |
    calc_s_matrix:                    0.003     0.003   0.0% |
    inverse-cholesky:                 0.003     0.003   0.0% |
    projections:                      0.000     0.000   0.0% |
    rotate_psi_s:                     0.013     0.013   0.0% |
   calc_s_matrix:                     0.078     0.078   0.2% |
   inverse-cholesky:                  0.095     0.095   0.2% |
   projections:                       0.007     0.007   0.0% |
   rotate_psi_s:                      0.311     0.311   0.6% |
  projections:                        0.004     0.004   0.0% |
 Hamiltonian:                         0.457     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:                        0.036     0.036   0.1% |
  Hartree integrate/restrict:         0.017     0.017   0.0% |
  New Kinetic Energy:                 0.015     0.015   0.0% |
  Poisson:                            0.099     0.010   0.0% |
   Communicate from 1D:               0.019     0.019   0.0% |
   Communicate from 2D:               0.017     0.017   0.0% |
   Communicate to 1D:                 0.016     0.016   0.0% |
   Communicate to 2D:                 0.020     0.020   0.0% |
   FFT 1D:                            0.007     0.007   0.0% |
   FFT 2D:                            0.010     0.010   0.0% |
  XC 3D grid:                         0.287     0.287   0.6% |
  vbar:                               0.002     0.002   0.0% |
 Subspace diag:                       0.167     0.000   0.0% |
  calc_h_matrix:                      0.148     0.006   0.0% |
   Apply hamiltonian:                 0.141     0.141   0.3% |
  diagonalize:                        0.006     0.006   0.0% |
  rotate_psi:                         0.013     0.013   0.0% |
 projections:                         0.000     0.000   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                                4.458     4.458   9.1% |---|
------------------------------------------------------------
Total:                                         48.859 100.0%

Memory usage: 467.37 MiB
Date: Sun Oct 22 16:48:04 2023
