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

User:   aes38@compute-83
Date:   Fri Jul 14 16:20:21 2023
Arch:   x86_64
Pid:    1979855
CWD:    /users/home/aes38/Rydberg/new/water/pbe/fd/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  eigensolver: {convergelumo: True,
                functional_settings: {'name': 'ks'},
                g_tol: 0.0005,
                linesearch_algo: {'name': 'max-step'},
                localizationtype: None,
                maxiter: 50,
                name: directmin,
                partial_diagonalizer: {'name': 'Davidson', 'logfile': 'davidson.txt', 'm': 20, 'cap_krylov': False, 'eps': 0.01, 'h': 0.001, 'sp_order': 2},
                searchdir_algo: {'name': 'l-bfgs'},
                use_prec: True}
  occupations: {name: mom,
                numbers: [array([1., 1., 1., ..., 0., 0., 0.]), array([1., 1., 1., ..., 0., 0., 0.])],
                use_fixed_occupations: True}

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # Using partial waves for O as LCAO basis

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # Using partial waves for H as LCAO basis

Reference energy: -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.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation with minimum mode following using exponential transformation.
       Search direction: L-BFGS algorithm with minimum mode following
       Partial diagonalizer: Finite difference generalized Davidson algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

No density mixing

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 2917.52 MiB
  Calculator: 302.98 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: 155.73 MiB
      Arrays psit_nG: 132.11 MiB
      Eigensolver: 23.59 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: 6
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
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 |            |                 O                              |  
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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

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 16:27:31    -5.244071  +1.32       c   +0.0000
iter:   2 16:32:02    -6.683499  +0.64       c   +0.0000
iter:   3 16:36:29    -7.097303  -0.14       c   +0.0000
iter:   4 16:39:29    -7.155596  -0.71       c   +0.0000
iter:   5 16:43:02    -7.195722  -0.89       c   +0.0000
iter:   6 16:46:21    -7.187422  +0.35       c   +0.0000
iter:   7 16:48:45    -7.220288  +0.16       c   +0.0000
iter:   8 16:51:15    -7.227070  -0.39       c   +0.0000
iter:   9 16:52:55    -7.226767  -0.12       c   +0.0000
iter:  10 16:54:34    -7.228939c -2.07       c   +0.0000
iter:  11 16:56:14    -7.228986c -1.64       c   +0.0000
iter:  12 16:57:55    -7.228870c -0.98       c   +0.0000
iter:  13 16:59:37    -7.226874c -0.09       c   +0.0000
iter:  14 17:01:18    -7.229159c -2.11       c   +0.0000
iter:  15 17:01:41    -7.229187c -3.12       c   +0.0000
iter:  16 17:02:05    -7.229187c -2.16       c   +0.0000
iter:  17 17:03:44    -7.229175c -1.92       c   +0.0000
iter:  18 17:04:08    -7.229209c -3.29       c   +0.0000
iter:  19 17:04:31    -7.229210c -4.39       c   +0.0000
iter:  20 17:04:54    -7.229210c -4.18       c   +0.0000
iter:  21 17:05:18    -7.229210c -3.53       c   +0.0000
iter:  22 17:05:42    -7.229211c -4.88       c   +0.0000
iter:  23 17:06:06    -7.229211c -5.04       c   +0.0000
iter:  24 17:06:30    -7.229211c -4.93       c   +0.0000
iter:  25 17:06:55    -7.229211c -4.11       c   +0.0000
iter:  26 17:07:19    -7.229211c -5.74       c   +0.0000
iter:  27 17:07:42    -7.229211c -7.49c      c   +0.0000

Occupied states converged after 279 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:07:49  -12.523561     3.5e+00
iter:   2  17:07:59  -12.585315     2.6e+00
iter:   3  17:08:10  -12.763102     4.1e+00
iter:   4  17:08:22  -12.819472     9.2e+00
iter:   5  17:08:34  -12.824137     8.6e+00
iter:   6  17:08:45  -12.810172     2.8e+00
iter:   7  17:08:57  -12.773381     1.7e+00
iter:   8  17:09:08  -12.768070     1.0e+01
iter:   9  17:09:19  -12.771804     4.6e+00
iter:  10  17:09:30  -12.820646     3.1e+00
iter:  11  17:09:42  -12.848465     1.2e+01
iter:  12  17:09:53  -12.860792     1.3e+00
iter:  13  17:10:04  -12.870897     6.9e-01
iter:  14  17:10:17  -12.872321     2.2e-01
iter:  15  17:10:28  -12.871952     4.8e-01
iter:  16  17:10:39  -12.871038     2.9e+00
iter:  17  17:10:50  -12.875231     1.2e-01
iter:  18  17:11:02  -12.878665     1.5e-01
iter:  19  17:11:13  -12.881403     1.4e-01
iter:  20  17:11:25  -12.879581     3.6e+00
iter:  21  17:11:37  -12.881729     7.4e-02
iter:  22  17:11:49  -12.881896     1.9e-02
iter:  23  17:12:00  -12.881710     1.2e-01
iter:  24  17:12:11  -12.880842     1.8e-01
iter:  25  17:12:23  -12.879014     5.6e+00
iter:  26  17:12:34  -12.881672     1.0e-01
iter:  27  17:12:45  -12.881838     1.8e-02
iter:  28  17:12:56  -12.881792     1.2e-02
iter:  29  17:13:07  -12.881585     1.7e-01
iter:  30  17:13:19  -12.881255     1.1e-01
iter:  31  17:13:30  -12.881407     3.1e-02
iter:  32  17:13:41  -12.881535     3.5e-02
iter:  33  17:13:53  -12.881306     1.9e-01
iter:  34  17:14:05  -12.881142     4.0e-02
iter:  35  17:14:16  -12.881349     3.0e-02
iter:  36  17:14:27  -12.881446     2.3e-02
iter:  37  17:14:39  -12.881339     1.8e-01
iter:  38  17:14:51  -12.881459     4.0e-02
iter:  39  17:15:03  -12.881540     9.8e-03
iter:  40  17:15:14  -12.881416     5.1e-02
iter:  41  17:15:25  -12.881275     5.2e-02
iter:  42  17:15:37  -12.880172     1.2e+00
iter:  43  17:15:49  -12.881094     2.9e-02
iter:  44  17:16:00  -12.881186     1.3e-02
iter:  45  17:16:12  -12.881177     2.7e-02
iter:  46  17:16:23  -12.880909     5.6e-02
iter:  47  17:16:34  -12.880323     2.4e-01
iter:  48  17:16:46  -12.880723     3.0e-02
iter:  49  17:16:57  -12.880950     1.2e-02
iter:  50  17:17:08  -12.880939     1.8e-02
iter:  51  17:17:20  -12.880742     6.8e-02
iter:  52  17:17:32  -12.880729     1.9e-02
iter:  53  17:17:43  -12.880819     1.0e-02
iter:  54  17:17:55  -12.880813     1.9e-02
iter:  55  17:18:07  -12.880726     2.8e-02
iter:  56  17:18:18  -12.880459     2.1e-02
iter:  57  17:18:30  -12.880424     2.8e-02
iter:  58  17:18:41  -12.880447     1.8e-01
iter:  59  17:18:53  -12.880357     2.5e-02
iter:  60  17:19:04  -12.880446     6.9e-03
iter:  61  17:19:15  -12.880468     7.4e-03
iter:  62  17:19:26  -12.880435     3.0e-02
iter:  63  17:19:38  -12.880409     1.5e-02
iter:  64  17:19:49  -12.880410     4.4e-03
iter:  65  17:20:01  -12.880400     3.1e-03
iter:  66  17:20:12  -12.880383     2.9e-02
iter:  67  17:20:24  -12.880383     5.0e-03
iter:  68  17:20:36  -12.880388     2.4e-03
iter:  69  17:20:47  -12.880387     2.9e-03
iter:  70  17:20:58  -12.880382     4.5e-03
iter:  71  17:21:10  -12.880403     1.8e-02
iter:  72  17:21:21  -12.880399     1.2e-02
iter:  73  17:21:33  -12.880408     1.8e-03
iter:  74  17:21:45  -12.880410     1.5e-03
iter:  75  17:21:56  -12.880402     3.7e-03
iter:  76  17:22:08  -12.880393     6.2e-03
iter:  77  17:22:19  -12.880387     1.7e-03
iter:  78  17:22:31  -12.880389     1.2e-03
iter:  79  17:22:42  -12.880394     1.5e-03
iter:  80  17:22:53  -12.880406     6.5e-03
iter:  81  17:23:05  -12.880411     1.6e-03
iter:  82  17:23:16  -12.880418     8.9e-04
iter:  83  17:23:27  -12.880420     8.7e-04
iter:  84  17:23:38  -12.880416     2.8e-03
iter:  85  17:23:48  -12.880408     1.6e-03
iter:  86  17:24:00  -12.880402     1.5e-03
iter:  87  17:24:12  -12.880387     2.3e-03
iter:  88  17:24:23  -12.880380     1.3e-02
iter:  89  17:24:35  -12.880389     1.2e-03
iter:  90  17:24:47  -12.880395     3.6e-04

LUMO converged after 90 iterations

Converged after 27 iterations.

Dipole moment: (0.000004, -0.000004, 0.301230) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.596165)
   1 H  ( 0.000000,  0.000000,  0.023266)
   2 H  ( 0.000000,  0.000000,  0.023266)

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

Kinetic:        +18.398173
Potential:      -17.359817
External:        +0.000000
XC:              -8.587203
Entropy (-ST):   +0.000000
Local:           +0.319637
SIC:             +0.000000
--------------------------
Free energy:     -7.229211
Extrapolated:    -7.229211

Spin contamination: 0.928400 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.93318    1.00000    -31.24225    1.00000
    1    -17.65336    1.00000    -17.93799    1.00000
    2    -14.05862    1.00000    -14.61254    1.00000
    3     -2.92118    1.00000    -14.55958    1.00000
    4    -11.06004    0.00000     -1.91928    0.00000
    5     -1.23955    0.00000     -0.00012    0.00000
    6     -0.46398    0.00000      0.24286    0.00000
    7     -0.42541    0.00000      0.30466    0.00000
    8     -0.07545    0.00000      0.47258    0.00000
    9      0.15430    0.00000      0.62003    0.00000
   10      0.36345    0.00000      0.76564    0.00000
   11      0.36466    0.00000      0.77390    0.00000
   12      0.42690    0.00000      0.78727    0.00000
   13      0.43027    0.00000      0.87850    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.744     0.744   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                10.883     0.011   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:                                0.236     0.236   0.0% |
 Hartree integrate/restrict:                 0.432     0.432   0.0% |
 Poisson:                                    2.087     0.097   0.0% |
  Communicate from 1D:                       0.324     0.324   0.0% |
  Communicate from 2D:                       0.492     0.492   0.0% |
  Communicate to 1D:                         0.348     0.348   0.0% |
  Communicate to 2D:                         0.247     0.247   0.0% |
  FFT 1D:                                    0.135     0.135   0.0% |
  FFT 2D:                                    0.443     0.443   0.0% |
 XC 3D grid:                                 8.085     8.085   0.2% |
 vbar:                                       0.030     0.030   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                4357.952     5.719   0.1% |
 Apply hamiltonian:                          6.072     6.072   0.1% |
 Density:                                    0.378     0.000   0.0% |
  Atomic density matrices:                   0.025     0.025   0.0% |
  Mix:                                       0.281     0.281   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.071     0.071   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                4330.974   112.912   2.6% ||
  Apply hamiltonian:                        28.964    28.964   0.7% |
  Density:                                   6.605     0.001   0.0% |
   Atomic density matrices:                  0.550     0.550   0.0% |
   Mix:                                      4.832     4.832   0.1% |
   Multipole moments:                        0.225     0.225   0.0% |
   Pseudo density:                           0.998     0.997   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                   1387.252  1387.252  31.6% |------------|
  Hamiltonian:                              98.041     0.110   0.0% |
   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:                              2.235     2.235   0.1% |
   Hartree integrate/restrict:               3.961     3.961   0.1% |
   New Kinetic Energy:                       8.433     8.433   0.2% |
   Poisson:                                 16.413     0.673   0.0% |
    Communicate from 1D:                     2.838     2.838   0.1% |
    Communicate from 2D:                     3.010     3.010   0.1% |
    Communicate to 1D:                       2.220     2.220   0.1% |
    Communicate to 2D:                       3.368     3.368   0.1% |
    FFT 1D:                                  1.539     1.539   0.0% |
    FFT 2D:                                  2.765     2.765   0.1% |
   XC 3D grid:                              66.415    66.415   1.5% ||
   vbar:                                     0.458     0.458   0.0% |
  Inner loop:                             2449.232    42.260   1.0% |
   Energy and gradients:                   187.007     7.702   0.2% |
    Unitary gradients:                      16.626    16.626   0.4% |
    e/g grid calculations:                 162.679     9.499   0.2% |
     Apply hamiltonian:                    153.180   153.180   3.5% ||
   Partial Hessian diagonalization:       1603.397     0.298   0.0% |
    FD Hessian vector product:            1601.860    43.812   1.0% |
     Energy and gradients:                 362.308    14.584   0.3% |
      Unitary gradients:                    31.550    31.550   0.7% |
      e/g grid calculations:               316.174    19.234   0.4% |
       Apply hamiltonian:                  296.940   296.940   6.8% |--|
     Unitary matrix:                         0.166     0.166   0.0% |
     Update Kohn-Sham energy:             1195.574     0.156   0.0% |
      Density:                              75.177     0.007   0.0% |
       Atomic density matrices:             18.304    18.304   0.4% |
       Mix:                                 45.853    45.853   1.0% |
       Multipole moments:                    1.644     1.644   0.0% |
       Pseudo density:                       9.369     9.363   0.2% |
        Symmetrize density:                  0.006     0.006   0.0% |
      Hamiltonian:                        1120.241     1.140   0.0% |
       Atomic:                               0.061     0.060   0.0% |
        XC Correction:                       0.001     0.001   0.0% |
       Calculate atomic Hamiltonians:        0.130     0.130   0.0% |
       Communicate:                         23.909    23.909   0.5% |
       Hartree integrate/restrict:          38.132    38.132   0.9% |
       New Kinetic Energy:                  87.648    87.648   2.0% ||
       Poisson:                            175.256     7.635   0.2% |
        Communicate from 1D:                31.462    31.462   0.7% |
        Communicate from 2D:                32.162    32.162   0.7% |
        Communicate to 1D:                  24.805    24.805   0.6% |
        Communicate to 2D:                  34.100    34.100   0.8% |
        FFT 1D:                             13.448    13.448   0.3% |
        FFT 2D:                             31.644    31.644   0.7% |
       XC 3D grid:                         790.312   790.312  18.0% |------|
       vbar:                                 3.653     3.653   0.1% |
    Initial Krylov subspace:                 1.149     1.137   0.0% |
     Modified Gram-Schmidt:                  0.012     0.012   0.0% |
    Krylov subspace augmentation:            0.012     0.002   0.0% |
     Modified Gram-Schmidt:                  0.009     0.009   0.0% |
     New directions:                         0.001     0.001   0.0% |
    Preconditioner calculation:              0.040     0.040   0.0% |
    Rayleigh matrix diagonalization:         0.029     0.029   0.0% |
    Rayleigh matrix formation:               0.002     0.002   0.0% |
    Residual calculation:                    0.003     0.003   0.0% |
    Ritz vector calculation:                 0.002     0.002   0.0% |
   Unitary matrix:                           0.068     0.068   0.0% |
   Update Kohn-Sham energy:                616.500     0.071   0.0% |
    Density:                                39.234     0.004   0.0% |
     Atomic density matrices:                9.895     9.895   0.2% |
     Mix:                                   23.774    23.774   0.5% |
     Multipole moments:                      0.707     0.707   0.0% |
     Pseudo density:                         4.854     4.838   0.1% |
      Symmetrize density:                    0.016     0.016   0.0% |
    Hamiltonian:                           577.196     0.749   0.0% |
     Atomic:                                 0.037     0.036   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.061     0.061   0.0% |
     Communicate:                           12.513    12.513   0.3% |
     Hartree integrate/restrict:            19.975    19.975   0.5% |
     New Kinetic Energy:                    44.363    44.363   1.0% |
     Poisson:                               90.203     3.855   0.1% |
      Communicate from 1D:                  16.066    16.066   0.4% |
      Communicate from 2D:                  15.917    15.917   0.4% |
      Communicate to 1D:                    12.816    12.816   0.3% |
      Communicate to 2D:                    18.468    18.468   0.4% |
      FFT 1D:                                7.116     7.116   0.2% |
      FFT 2D:                               15.965    15.965   0.4% |
     XC 3D grid:                           407.327   407.327   9.3% |---|
     vbar:                                   1.969     1.969   0.0% |
  LUMO gradient:                           196.075    73.164   1.7% ||
   Apply hamiltonian:                      122.911   122.911   2.8% ||
  Orthonormalize:                           51.894     0.108   0.0% |
   Orthonormalize:                           0.404     0.000   0.0% |
    calc_s_matrix:                           0.067     0.067   0.0% |
    inverse-cholesky:                        0.106     0.106   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.231     0.231   0.0% |
   calc_s_matrix:                            9.941     9.941   0.2% |
   inverse-cholesky:                        16.569    16.569   0.4% |
   projections:                              0.165     0.165   0.0% |
   rotate_psi_s:                            24.706    24.706   0.6% |
 Hamiltonian:                                5.282     0.003   0.0% |
  Atomic:                                    0.001     0.001   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.001     0.001   0.0% |
  Communicate:                               0.120     0.120   0.0% |
  Hartree integrate/restrict:                0.192     0.192   0.0% |
  New Kinetic Energy:                        0.487     0.487   0.0% |
  Poisson:                                   0.852     0.037   0.0% |
   Communicate from 1D:                      0.135     0.135   0.0% |
   Communicate from 2D:                      0.090     0.090   0.0% |
   Communicate to 1D:                        0.108     0.108   0.0% |
   Communicate to 2D:                        0.245     0.245   0.0% |
   FFT 1D:                                   0.103     0.103   0.0% |
   FFT 2D:                                   0.134     0.134   0.0% |
  XC 3D grid:                                3.610     3.610   0.1% |
  vbar:                                      0.015     0.015   0.0% |
 Inner loop:                                 9.259     1.028   0.0% |
  Energy and gradients:                      1.774     0.075   0.0% |
   Unitary gradients:                        0.156     0.156   0.0% |
   e/g grid calculations:                    1.543     0.059   0.0% |
    Apply hamiltonian:                       1.483     1.483   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   6.457     0.001   0.0% |
   Density:                                  0.527     0.000   0.0% |
    Atomic density matrices:                 0.202     0.202   0.0% |
    Mix:                                     0.266     0.266   0.0% |
    Multipole moments:                       0.025     0.025   0.0% |
    Pseudo density:                          0.033     0.033   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              5.930     0.004   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:                             0.153     0.153   0.0% |
    Hartree integrate/restrict:              0.205     0.205   0.0% |
    New Kinetic Energy:                      0.506     0.506   0.0% |
    Poisson:                                 1.096     0.042   0.0% |
     Communicate from 1D:                    0.284     0.284   0.0% |
     Communicate from 2D:                    0.162     0.162   0.0% |
     Communicate to 1D:                      0.171     0.171   0.0% |
     Communicate to 2D:                      0.171     0.171   0.0% |
     FFT 1D:                                 0.061     0.061   0.0% |
     FFT 2D:                                 0.205     0.205   0.0% |
    XC 3D grid:                              3.949     3.949   0.1% |
    vbar:                                    0.017     0.017   0.0% |
 Orthonormalize:                             0.268     0.000   0.0% |
  Orthonormalize:                            0.268     0.000   0.0% |
   calc_s_matrix:                            0.047     0.047   0.0% |
   inverse-cholesky:                         0.103     0.103   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.117     0.117   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      16.713    16.713   0.4% |
-------------------------------------------------------------------
Total:                                              4386.295 100.0%

Memory usage: 3.01 GiB
Date: Fri Jul 14 17:25:04 2023
