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

User:   aes38@compute-63
Date:   Mon Jul 17 12:54:53 2023
Arch:   x86_64
Pid:    2139395
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': 10, 'cap_krylov': False, 'eps': 0.001, 'h': 0.001, 'sp_order': 1},
                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: 1628.68 MiB
  Calculator: 225.13 MiB
    Density: 84.62 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 62.63 MiB
      Arrays: 62.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 77.88 MiB
      Arrays psit_nG: 66.05 MiB
      Eigensolver: 11.80 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 3
Number of atomic orbitals: 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                              |  
 |            |                 H                              |  
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 |            .------------------------------------------------.  
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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 13:06:17    -5.243649  +1.32       c   -0.0000
iter:   2 13:14:23    -6.683270  +0.64       c   -0.0000
iter:   3 13:21:08    -7.097137  -0.14       c   +0.0000
iter:   4 13:25:14    -7.155461  -0.71       c   +0.0000
iter:   5 13:30:33    -7.195547  -0.80       c   +0.0000
iter:   6 13:34:40    -7.176587  +0.79       c   +0.0000
iter:   7 13:38:43    -7.204872  +0.85       c   +0.0000
iter:   8 13:42:41    -7.224860  +0.06       c   -0.0000
iter:   9 13:45:33    -7.228567  -1.37       c   +0.0000
iter:  10 13:48:23    -7.228892  -1.85       c   -0.0000
iter:  11 13:51:17    -7.228592c -0.76       c   +0.0000
iter:  12 13:54:10    -7.228491c -0.67       c   +0.0000
iter:  13 13:56:30    -7.229144c -2.21       c   +0.0000
iter:  14 13:58:51    -7.229172c -2.45       c   +0.0000
iter:  15 14:01:09    -7.229163c -1.90       c   +0.0000
iter:  16 14:04:02    -7.228787c -0.85       c   +0.0000
iter:  17 14:04:45    -7.229199c -2.67       c   -0.0000
iter:  18 14:05:27    -7.229208c -3.95       c   +0.0000
iter:  19 14:06:09    -7.229209c -3.46       c   +0.0000
iter:  20 14:06:51    -7.229208c -3.05       c   +0.0000
iter:  21 14:07:34    -7.229210c -4.04       c   -0.0000
iter:  22 14:08:17    -7.229211c -4.79       c   +0.0000
iter:  23 14:08:59    -7.229211c -5.53       c   -0.0000
iter:  24 14:09:40    -7.229211c -4.18       c   +0.0000
iter:  25 14:10:23    -7.229211c -4.63       c   +0.0000
iter:  26 14:11:06    -7.229211c -6.10       c   +0.0000
iter:  27 14:11:46    -7.229211c -6.33       c   +0.0000
iter:  28 14:12:28    -7.229211c -5.99       c   +0.0000
iter:  29 14:13:09    -7.229211c -4.99       c   +0.0000
iter:  30 14:13:51    -7.229211c -6.09       c   +0.0000
iter:  31 14:14:33    -7.229211c -6.90       c   +0.0000
iter:  32 14:15:16    -7.229211c -6.46       c   +0.0000
iter:  33 14:15:58    -7.229211c -5.64       c   +0.0000
iter:  34 14:16:39    -7.229211c -6.85       c   -0.0000
iter:  35 14:17:21    -7.229211c -7.48c      c   +0.0000

Occupied states converged after 239 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:17:35  -12.550150     3.6e+00
iter:   2  14:17:54  -12.612644     2.6e+00
iter:   3  14:18:13  -12.795071     4.1e+00
iter:   4  14:18:34  -12.863549     7.3e+00
iter:   5  14:18:53  -12.858725     5.7e+00
iter:   6  14:19:13  -12.834868     3.5e+00
iter:   7  14:19:32  -12.801136     2.2e+00
iter:   8  14:19:49  -12.783849     1.4e+00
iter:   9  14:20:08  -12.790882     1.8e+00
iter:  10  14:20:26  -12.837587     2.0e+00
iter:  11  14:20:46  -12.875360     5.4e+00
iter:  12  14:21:04  -12.882883     8.1e-01
iter:  13  14:21:23  -12.893910     4.3e-01
iter:  14  14:21:42  -12.903490     8.6e-01
iter:  15  14:22:02  -12.906822     4.3e-01
iter:  16  14:22:21  -12.908803     1.8e-01
iter:  17  14:22:40  -12.902623     1.2e+00
iter:  18  14:22:59  -12.900868     2.0e+00
iter:  19  14:23:19  -12.905897     1.6e-01
iter:  20  14:23:38  -12.907231     4.1e-02
iter:  21  14:23:56  -12.908754     2.4e-01
iter:  22  14:24:14  -12.908781     2.6e-01
iter:  23  14:24:31  -12.907756     1.1e+00
iter:  24  14:24:50  -12.909581     3.2e-02
iter:  25  14:25:07  -12.909927     1.5e-02
iter:  26  14:25:25  -12.910314     1.9e-02
iter:  27  14:25:42  -12.909871     4.3e-01
iter:  28  14:25:59  -12.909847     5.9e-02
iter:  29  14:26:17  -12.909990     2.0e-02
iter:  30  14:26:35  -12.909996     4.7e-02
iter:  31  14:26:52  -12.910144     5.2e-02
iter:  32  14:27:10  -12.909842     2.0e-01
iter:  33  14:27:27  -12.910224     1.6e-02
iter:  34  14:27:44  -12.910320     8.9e-03
iter:  35  14:28:02  -12.910335     1.7e-02
iter:  36  14:28:19  -12.909959     2.1e-01
iter:  37  14:28:37  -12.909662     5.3e-02
iter:  38  14:28:55  -12.909609     3.3e-02
iter:  39  14:29:13  -12.909794     1.7e-01
iter:  40  14:29:30  -12.909781     3.4e-02
iter:  41  14:29:47  -12.909924     1.7e-02
iter:  42  14:30:05  -12.909775     8.8e-02
iter:  43  14:30:23  -12.909470     2.0e+00
iter:  44  14:30:40  -12.910285     7.5e-02
iter:  45  14:30:58  -12.910374     1.0e-02
iter:  46  14:31:15  -12.910254     3.2e-02
iter:  47  14:31:34  -12.910201     3.1e-02
iter:  48  14:31:51  -12.909569     1.1e+00
iter:  49  14:32:09  -12.910013     1.0e-02
iter:  50  14:32:26  -12.910136     8.2e-03
iter:  51  14:32:44  -12.910158     3.5e-02
iter:  52  14:33:01  -12.909899     1.3e-01
iter:  53  14:33:18  -12.910088     2.0e-02
iter:  54  14:33:36  -12.910195     8.1e-03
iter:  55  14:33:54  -12.910253     1.2e-02
iter:  56  14:34:11  -12.910172     3.6e-02
iter:  57  14:34:28  -12.909262     1.8e+00
iter:  58  14:34:46  -12.909970     5.9e-02
iter:  59  14:35:04  -12.910137     1.7e-02
iter:  60  14:35:21  -12.910226     1.2e-01
iter:  61  14:35:38  -12.910105     6.8e-02
iter:  62  14:35:56  -12.909088     1.6e+00
iter:  63  14:36:14  -12.909793     5.3e-02
iter:  64  14:36:31  -12.909982     2.4e-02
iter:  65  14:36:49  -12.910142     8.4e-02
iter:  66  14:37:06  -12.910051     8.8e-02
iter:  67  14:37:24  -12.909617     6.9e-01
iter:  68  14:37:41  -12.909908     2.4e-02
iter:  69  14:37:58  -12.909974     9.1e-03
iter:  70  14:38:16  -12.910016     8.9e-03
iter:  71  14:38:34  -12.910014     3.4e-03
iter:  72  14:38:51  -12.909840     1.9e-01
iter:  73  14:39:09  -12.909994     9.1e-03
iter:  74  14:39:27  -12.910045     1.2e-02
iter:  75  14:39:44  -12.910065     7.3e-03
iter:  76  14:40:01  -12.909966     8.3e-02
iter:  77  14:40:19  -12.910035     3.5e-03
iter:  78  14:40:36  -12.910048     1.8e-03
iter:  79  14:40:54  -12.910051     3.2e-03
iter:  80  14:41:11  -12.910039     1.3e-02
iter:  81  14:41:29  -12.909980     7.6e-02
iter:  82  14:41:47  -12.910031     1.4e-03
iter:  83  14:42:05  -12.910041     1.4e-03
iter:  84  14:42:22  -12.910041     5.6e-03
iter:  85  14:42:40  -12.910024     2.1e-02
iter:  86  14:42:57  -12.910026     1.5e-03
iter:  87  14:43:14  -12.910027     6.3e-04
iter:  88  14:43:32  -12.910023     3.4e-03
iter:  89  14:43:50  -12.910023     8.9e-03
iter:  90  14:44:08  -12.910024     3.7e-04

LUMO converged after 90 iterations

Converged after 35 iterations.

Dipole moment: (0.000001, 0.000003, 0.301204) |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:        +18.398425
Potential:      -17.360033
External:        +0.000000
XC:              -8.587240
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    -29.93315    1.00000    -31.24220    1.00000
    1    -17.65332    1.00000    -17.93795    1.00000
    2    -14.05859    1.00000    -14.61250    1.00000
    3     -2.92115    1.00000    -14.55955    1.00000
    4    -11.06001    0.00000     -1.91925    0.00000
    5     -1.23953    0.00000     -0.00013    0.00000
    6     -0.46398    0.00000      0.24281    0.00000
    7     -0.42539    0.00000      0.30456    0.00000
    8     -0.07545    0.00000      0.47252    0.00000
    9      0.15427    0.00000      0.62002    0.00000
   10      0.36344    0.00000      0.76560    0.00000
   11      0.36465    0.00000      0.77385    0.00000
   12      0.42684    0.00000      0.78725    0.00000
   13      0.43029    0.00000      0.87845    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.484     1.484   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                23.419     0.048   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.022     0.022   0.0% |
 Communicate:                                0.522     0.522   0.0% |
 Hartree integrate/restrict:                 0.884     0.884   0.0% |
 Poisson:                                    4.325     0.228   0.0% |
  Communicate from 1D:                       0.603     0.603   0.0% |
  Communicate from 2D:                       0.663     0.663   0.0% |
  Communicate to 1D:                         0.594     0.594   0.0% |
  Communicate to 2D:                         0.639     0.639   0.0% |
  FFT 1D:                                    0.450     0.450   0.0% |
  FFT 2D:                                    1.149     1.149   0.0% |
 XC 3D grid:                                17.525    17.525   0.3% |
 vbar:                                       0.093     0.093   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                6809.534     8.373   0.1% |
 Apply hamiltonian:                         10.314    10.314   0.2% |
 Density:                                    1.089     0.000   0.0% |
  Atomic density matrices:                   0.139     0.139   0.0% |
  Mix:                                       0.758     0.758   0.0% |
  Multipole moments:                         0.055     0.055   0.0% |
  Pseudo density:                            0.136     0.136   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                6763.136    87.008   1.3% ||
  Apply hamiltonian:                         8.922     8.922   0.1% |
  Density:                                   2.196     0.000   0.0% |
   Atomic density matrices:                  0.093     0.093   0.0% |
   Mix:                                      1.747     1.747   0.0% |
   Multipole moments:                        0.077     0.077   0.0% |
   Pseudo density:                           0.278     0.278   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   2278.521  2278.521  33.2% |------------|
  Hamiltonian:                              36.160     0.031   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:                              0.917     0.917   0.0% |
   Hartree integrate/restrict:               1.340     1.340   0.0% |
   New Kinetic Energy:                       2.494     2.494   0.0% |
   Poisson:                                  6.762     0.362   0.0% |
    Communicate from 1D:                     0.993     0.993   0.0% |
    Communicate from 2D:                     1.039     1.039   0.0% |
    Communicate to 1D:                       0.917     0.917   0.0% |
    Communicate to 2D:                       1.117     1.117   0.0% |
    FFT 1D:                                  0.631     0.631   0.0% |
    FFT 2D:                                  1.702     1.702   0.0% |
   XC 3D grid:                              24.464    24.464   0.4% |
   vbar:                                     0.151     0.151   0.0% |
  Inner loop:                             4069.129    40.126   0.6% |
   Energy and gradients:                   310.129     3.226   0.0% |
    Unitary gradients:                      18.816    18.816   0.3% |
    e/g grid calculations:                 288.088     7.758   0.1% |
     Apply hamiltonian:                    280.330   280.330   4.1% |-|
   Partial Hessian diagonalization:       2426.448     0.277   0.0% |
    FD Hessian vector product:            2424.548    25.260   0.4% |
     Energy and gradients:                 459.428     4.580   0.1% |
      Unitary gradients:                    26.654    26.654   0.4% |
      e/g grid calculations:               428.194    11.322   0.2% |
       Apply hamiltonian:                  416.872   416.872   6.1% |-|
     Unitary matrix:                         0.319     0.319   0.0% |
     Update Kohn-Sham energy:             1939.541     0.211   0.0% |
      Density:                             108.059     0.005   0.0% |
       Atomic density matrices:             13.500    13.500   0.2% |
       Mix:                                 77.327    77.327   1.1% |
       Multipole moments:                    4.796     4.796   0.1% |
       Pseudo density:                      12.431    12.427   0.2% |
        Symmetrize density:                  0.004     0.004   0.0% |
      Hamiltonian:                        1831.271     1.577   0.0% |
       Atomic:                               0.142     0.142   0.0% |
        XC Correction:                       0.001     0.001   0.0% |
       Calculate atomic Hamiltonians:        0.209     0.209   0.0% |
       Communicate:                         45.137    45.137   0.7% |
       Hartree integrate/restrict:          57.042    57.042   0.8% |
       New Kinetic Energy:                 124.555   124.555   1.8% ||
       Poisson:                            278.455    11.777   0.2% |
        Communicate from 1D:                41.953    41.953   0.6% |
        Communicate from 2D:                42.854    42.854   0.6% |
        Communicate to 1D:                  37.918    37.918   0.6% |
        Communicate to 2D:                  42.589    42.589   0.6% |
        FFT 1D:                             29.430    29.430   0.4% |
        FFT 2D:                             71.934    71.934   1.0% |
       XC 3D grid:                        1318.996  1318.996  19.2% |-------|
       vbar:                                 5.157     5.157   0.1% |
    Initial Krylov subspace:                 1.555     1.548   0.0% |
     Modified Gram-Schmidt:                  0.007     0.007   0.0% |
    Krylov subspace augmentation:            0.021     0.003   0.0% |
     Modified Gram-Schmidt:                  0.016     0.016   0.0% |
     New directions:                         0.002     0.002   0.0% |
    Preconditioner calculation:              0.011     0.011   0.0% |
    Rayleigh matrix diagonalization:         0.030     0.030   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:                           0.122     0.122   0.0% |
   Update Kohn-Sham energy:               1292.304     0.144   0.0% |
    Density:                                71.416     0.067   0.0% |
     Atomic density matrices:                8.238     8.238   0.1% |
     Mix:                                   51.795    51.795   0.8% |
     Multipole moments:                      2.977     2.977   0.0% |
     Pseudo density:                         8.339     8.336   0.1% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                          1220.743     1.027   0.0% |
     Atomic:                                 0.066     0.065   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.169     0.169   0.0% |
     Communicate:                           31.002    31.002   0.5% |
     Hartree integrate/restrict:            37.990    37.990   0.6% |
     New Kinetic Energy:                    83.656    83.656   1.2% |
     Poisson:                              186.389     7.767   0.1% |
      Communicate from 1D:                  27.409    27.409   0.4% |
      Communicate from 2D:                  28.950    28.950   0.4% |
      Communicate to 1D:                    25.550    25.550   0.4% |
      Communicate to 2D:                    28.686    28.686   0.4% |
      FFT 1D:                               19.346    19.346   0.3% |
      FFT 2D:                               48.681    48.681   0.7% |
     XC 3D grid:                           876.835   876.835  12.8% |----|
     vbar:                                   3.609     3.609   0.1% |
  LUMO gradient:                           236.550    50.257   0.7% |
   Apply hamiltonian:                      186.293   186.293   2.7% ||
  Orthonormalize:                           44.650     0.125   0.0% |
   Orthonormalize:                           0.400     0.000   0.0% |
    calc_s_matrix:                           0.097     0.097   0.0% |
    inverse-cholesky:                        0.153     0.153   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.150     0.150   0.0% |
   calc_s_matrix:                           11.668    11.668   0.2% |
   inverse-cholesky:                        16.368    16.368   0.2% |
   projections:                              0.354     0.354   0.0% |
   rotate_psi_s:                            15.735    15.735   0.2% |
 Hamiltonian:                               11.583     0.003   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:                               0.305     0.305   0.0% |
  Hartree integrate/restrict:                0.389     0.389   0.0% |
  New Kinetic Energy:                        0.785     0.785   0.0% |
  Poisson:                                   1.976     0.061   0.0% |
   Communicate from 1D:                      0.308     0.308   0.0% |
   Communicate from 2D:                      0.273     0.273   0.0% |
   Communicate to 1D:                        0.312     0.312   0.0% |
   Communicate to 2D:                        0.302     0.302   0.0% |
   FFT 1D:                                   0.217     0.217   0.0% |
   FFT 2D:                                   0.504     0.504   0.0% |
  XC 3D grid:                                8.092     8.092   0.1% |
  vbar:                                      0.032     0.032   0.0% |
 Inner loop:                                14.703     0.574   0.0% |
  Energy and gradients:                      2.884     0.038   0.0% |
   Unitary gradients:                        0.181     0.181   0.0% |
   e/g grid calculations:                    2.665     0.035   0.0% |
    Apply hamiltonian:                       2.630     2.630   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                  11.245     0.000   0.0% |
   Density:                                  0.760     0.000   0.0% |
    Atomic density matrices:                 0.154     0.154   0.0% |
    Mix:                                     0.519     0.519   0.0% |
    Multipole moments:                       0.031     0.031   0.0% |
    Pseudo density:                          0.055     0.055   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             10.485     0.003   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:                             0.271     0.271   0.0% |
    Hartree integrate/restrict:              0.337     0.337   0.0% |
    New Kinetic Energy:                      0.755     0.755   0.0% |
    Poisson:                                 1.575     0.060   0.0% |
     Communicate from 1D:                    0.256     0.256   0.0% |
     Communicate from 2D:                    0.246     0.246   0.0% |
     Communicate to 1D:                      0.239     0.239   0.0% |
     Communicate to 2D:                      0.246     0.246   0.0% |
     FFT 1D:                                 0.158     0.158   0.0% |
     FFT 2D:                                 0.370     0.370   0.0% |
    XC 3D grid:                              7.514     7.514   0.1% |
    vbar:                                    0.028     0.028   0.0% |
 Orthonormalize:                             0.335     0.000   0.0% |
  Orthonormalize:                            0.335     0.000   0.0% |
   calc_s_matrix:                            0.112     0.112   0.0% |
   inverse-cholesky:                         0.110     0.110   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.113     0.113   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      31.575    31.575   0.5% |
-------------------------------------------------------------------
Total:                                              6866.014 100.0%

Memory usage: 1.98 GiB
Date: Mon Jul 17 14:44:30 2023
