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

User:   aes38@compute-63
Date:   Wed Jul 19 13:16:13 2023
Arch:   x86_64
Pid:    2184903
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pbe/fd/mom/fourthext
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,
                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

  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
  
    # Using partial waves for C 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: -3093.460741  # 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 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
 

No density mixing

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1928.05 MiB
  Calculator: 248.68 MiB
    Density: 89.78 MiB
      Arrays: 89.25 MiB
      Localized functions: 0.53 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 66.35 MiB
      Arrays: 66.31 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 92.55 MiB
      Arrays psit_nG: 80.00 MiB
      Eigensolver: 12.50 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

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

Number of atoms: 4
Number of atomic orbitals: 10
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
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        /     |                                                |  
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 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 C                              |  
 |            |                  H                             |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.948993   11.799255    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.948993   10.587255    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.897986   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    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.897986    0.000000   144     0.1521
  3. axis:    no     0.000000    0.000000   21.799255   144     0.1514

  Lengths:  20.000000  21.897986  21.799255
  Angles:   90.000000  90.000000  90.000000

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

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:20:46   -13.722956  +0.70       c   -2.0000
iter:   2 13:24:30   -14.382046  +0.17       c   -2.0000
iter:   3 13:28:14   -14.722081  -0.60       c   -2.0000
iter:   4 13:31:40   -14.794427  -0.85       c   -2.0000
iter:   5 13:35:47   -14.896626  -0.34       c   -2.0000
iter:   6 13:39:12   -14.733565  +0.87       c   -2.0000
iter:   7 13:42:37   -14.999127  -0.28       c   -2.0000
iter:   8 13:46:19   -15.030964  -0.81       c   -2.0000
iter:   9 13:49:42   -15.034881  +0.40       c   -2.0000
iter:  10 13:52:48   -14.777393  +1.77       c   -2.0000
iter:  11 13:55:52   -15.049155  -0.14       c   -2.0000
iter:  12 13:57:59   -15.053177  -1.54       c   -2.0000
iter:  13 14:00:26   -15.053158c -0.45       c   -2.0000
iter:  14 14:02:51   -15.053621c -0.40       c   -2.0000
iter:  15 14:05:18   -15.048862c +0.11       c   -2.0000
iter:  16 14:07:27   -15.055983  -2.24       c   -2.0000
iter:  17 14:09:32   -15.056142  -2.91       c   -2.0000
iter:  18 14:11:31   -15.055555c -0.80       c   -2.0000
iter:  19 14:13:21   -15.055910c -1.08       c   -2.0000
iter:  20 14:15:11   -15.056308c -2.26       c   -2.0000
iter:  21 14:16:46   -15.056354c -3.45       c   -2.0000
iter:  22 14:18:09   -15.056355c -2.48       c   -2.0000
iter:  23 14:19:47   -15.055997c -1.07       c   -2.0000
iter:  24 14:20:26   -15.056382c -2.83       c   -2.0000
iter:  25 14:21:05   -15.056390c -3.35       c   -2.0000
iter:  26 14:21:44   -15.056387c -2.73       c   -2.0000
iter:  27 14:23:21   -15.056284c -1.60       c   -2.0000
iter:  28 14:24:00   -15.056396c -3.16       c   -2.0000
iter:  29 14:24:40   -15.056400c -4.49       c   -2.0000
iter:  30 14:26:17   -15.056399c -3.30       c   -2.0000
iter:  31 14:27:39   -15.056395c -2.83       c   -2.0000
iter:  32 14:28:17   -15.056392c -2.62       c   -2.0000
iter:  33 14:28:55   -15.056403c -4.08       c   -2.0000
iter:  34 14:29:33   -15.056403c -4.08       c   -2.0000
iter:  35 14:30:12   -15.056403c -3.73       c   -2.0000
iter:  36 14:30:51   -15.056399c -2.97       c   -2.0000
iter:  37 14:31:28   -15.056404c -4.43       c   -2.0000
iter:  38 14:32:08   -15.056404c -4.71       c   -2.0000
iter:  39 14:32:47   -15.056404c -4.31       c   -2.0000
iter:  40 14:33:26   -15.056403c -3.43       c   -2.0000
iter:  41 14:34:03   -15.056405c -4.64       c   -2.0000
iter:  42 14:34:40   -15.056405c -5.20       c   -2.0000
iter:  43 14:35:19   -15.056405c -4.70       c   -2.0000
iter:  44 14:35:56   -15.056405c -4.30       c   -2.0000
iter:  45 14:36:36   -15.056404c -3.61       c   -2.0000
iter:  46 14:37:13   -15.056405c -5.33       c   -2.0000
iter:  47 14:37:53   -15.056405c -5.39       c   -2.0000
iter:  48 14:38:31   -15.056405c -4.27       c   -2.0000
iter:  49 14:39:57   -15.056404c -4.02       c   -2.0000
iter:  50 14:40:35   -15.056405c -4.49       c   -2.0000
iter:  51 14:42:00   -15.056405c -4.61       c   -2.0000
iter:  52 14:42:40   -15.056405c -5.38       c   -2.0000
iter:  53 14:43:20   -15.056405c -4.25       c   -2.0000
iter:  54 14:43:58   -15.056405c -5.20       c   -2.0000
iter:  55 14:44:38   -15.056405c -5.00       c   -2.0000
iter:  56 14:45:47   -15.056405c -3.93       c   -2.0000
iter:  57 14:46:26   -15.056405c -4.65       c   -2.0000
iter:  58 14:47:05   -15.056405c -4.94       c   -2.0000
iter:  59 14:47:44   -15.056405c -4.33       c   -2.0000
iter:  60 14:48:23   -15.056405c -4.29       c   -2.0000
iter:  61 14:49:02   -15.056405c -4.98       c   -2.0000
iter:  62 14:49:42   -15.056405c -4.64       c   -2.0000
iter:  63 14:50:21   -15.056405c -4.21       c   -2.0000
iter:  64 14:50:59   -15.056405c -5.10       c   -2.0000
iter:  65 14:51:37   -15.056405c -5.31       c   -2.0000
iter:  66 14:52:16   -15.056405c -5.16       c   -2.0000
iter:  67 14:52:54   -15.056405c -3.67       c   -2.0000
iter:  68 14:54:03   -15.056405c -4.79       c   -2.0000
iter:  69 14:54:42   -15.056405c -4.12       c   -2.0000
iter:  70 14:56:04   -15.056405c -4.53       c   -2.0000
iter:  71 14:57:24   -15.056399c -2.91       c   -2.0000
iter:  72 14:59:15   -15.056405c -3.88       c   -2.0000
iter:  73 14:59:53   -15.056402c -3.15       c   -2.0000
iter:  74 15:00:33   -15.056406c -5.89       c   -2.0000
iter:  75 15:01:13   -15.056406c -7.50c      c   -2.0000

Occupied states converged after 251 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:01:23  -16.369949     3.2e+00
iter:   2  15:01:39  -16.422413     2.3e+00
iter:   3  15:01:55  -16.508308     3.9e+00
iter:   4  15:02:09  -16.532802     4.0e+00
iter:   5  15:02:25  -16.535447     2.6e+00
iter:   6  15:02:41  -16.526147     1.4e+00
iter:   7  15:02:57  -16.513328     8.3e-01
iter:   8  15:03:12  -16.515795     5.7e+00
iter:   9  15:03:27  -16.531003     4.8e+00
iter:  10  15:03:42  -16.547568     8.7e-01
iter:  11  15:03:57  -16.555731     2.0e+00
iter:  12  15:04:12  -16.552904     8.5e+00
iter:  13  15:04:27  -16.551144     1.3e+00
iter:  14  15:04:43  -16.550100     1.7e+00
iter:  15  15:04:57  -16.553319     1.9e+00
iter:  16  15:05:12  -16.544392     2.6e+01
iter:  17  15:05:28  -16.554055     2.7e+00
iter:  18  15:05:45  -16.555372     6.2e-01
iter:  19  15:06:02  -16.556129     3.0e-01
iter:  20  15:06:16  -16.555806     4.5e-01
iter:  21  15:06:32  -16.554989     1.2e+00
iter:  22  15:06:49  -16.550127     1.0e+01
iter:  23  15:07:05  -16.555082     1.5e-01
iter:  24  15:07:21  -16.555542     1.1e-01
iter:  25  15:07:36  -16.555735     4.0e-01
iter:  26  15:07:52  -16.529885     6.1e+01
iter:  27  15:08:08  -16.550089     6.1e+00
iter:  28  15:08:24  -16.553970     4.5e-01
iter:  29  15:08:40  -16.554507     2.3e-01
iter:  30  15:08:55  -16.555269     4.8e-01
iter:  31  15:09:11  -16.553995     3.4e+00
iter:  32  15:09:26  -16.555127     2.4e-01
iter:  33  15:09:42  -16.555311     1.9e-02
iter:  34  15:09:58  -16.555177     2.8e-01
iter:  35  15:10:13  -16.555223     1.1e-01
iter:  36  15:10:30  -16.549749     1.4e+01
iter:  37  15:10:46  -16.555320     6.2e-01
iter:  38  15:11:01  -16.555656     4.4e-02
iter:  39  15:11:18  -16.555701     2.3e-01
iter:  40  15:11:33  -16.555668     1.5e-01
iter:  41  15:11:49  -16.555082     1.2e+00
iter:  42  15:12:04  -16.555476     9.9e-02
iter:  43  15:12:19  -16.555498     3.2e-02
iter:  44  15:12:36  -16.555306     5.8e-02
iter:  45  15:12:52  -16.554698     1.4e+00
iter:  46  15:13:09  -16.555022     4.0e-01
iter:  47  15:13:25  -16.555206     1.0e-01
iter:  48  15:13:40  -16.555304     5.2e-02
iter:  49  15:13:56  -16.555057     9.4e-01
iter:  50  15:14:12  -16.555332     4.7e-01
iter:  51  15:14:28  -16.555519     5.6e-02
iter:  52  15:14:44  -16.555469     1.2e-01
iter:  53  15:15:00  -16.554544     2.3e+00
iter:  54  15:15:16  -16.555434     9.5e-02
iter:  55  15:15:32  -16.555477     3.3e-02
iter:  56  15:15:48  -16.555427     8.2e-02
iter:  57  15:16:04  -16.555396     2.5e-01
iter:  58  15:16:20  -16.555435     8.6e-02
iter:  59  15:16:35  -16.555440     3.1e-02
iter:  60  15:16:50  -16.555435     5.4e-02
iter:  61  15:17:06  -16.555506     1.7e-01
iter:  62  15:17:22  -16.554877     1.6e+00
iter:  63  15:17:40  -16.555559     2.4e-02
iter:  64  15:17:54  -16.555584     4.2e-03
iter:  65  15:18:10  -16.555521     6.1e-02
iter:  66  15:18:25  -16.555337     2.2e-01
iter:  67  15:18:40  -16.555136     3.8e-02
iter:  68  15:18:56  -16.555178     1.5e-02
iter:  69  15:19:12  -16.555113     7.5e-02
iter:  70  15:19:28  -16.554355     2.3e+00
iter:  71  15:19:44  -16.555265     1.8e-01
iter:  72  15:20:01  -16.555425     6.3e-02
iter:  73  15:20:14  -16.555306     2.8e-01
iter:  74  15:20:29  -16.554910     6.4e-01
iter:  75  15:20:45  -16.553802     8.1e-01
iter:  76  15:21:01  -16.554479     6.1e-02
iter:  77  15:21:16  -16.554747     1.2e-01
iter:  78  15:21:32  -16.554686     1.3e-01
iter:  79  15:21:47  -16.552903     2.4e+00
iter:  80  15:22:04  -16.550784     8.8e-01
iter:  81  15:22:19  -16.551727     5.4e-01
iter:  82  15:22:35  -16.553244     2.9e-01
iter:  83  15:22:50  -16.554091     7.1e-01
iter:  84  15:23:06  -16.548731     9.2e+00
iter:  85  15:23:22  -16.553294     3.0e-01
iter:  86  15:23:39  -16.553923     2.7e-01
iter:  87  15:23:55  -16.553689     4.3e-01
iter:  88  15:24:10  -16.551489     2.6e+00
iter:  89  15:24:27  -16.552296     6.2e-01
iter:  90  15:24:43  -16.552832     2.6e-01
iter:  91  15:24:59  -16.552928     6.0e-02
iter:  92  15:25:15  -16.551317     3.2e+00
iter:  93  15:25:31  -16.551277     5.7e-01
iter:  94  15:25:47  -16.551921     2.3e-01
iter:  95  15:26:02  -16.552305     6.1e-01
iter:  96  15:26:20  -16.552720     7.1e-02
iter:  97  15:26:36  -16.552799     1.0e-01
iter:  98  15:26:52  -16.550850     5.7e+00
iter:  99  15:27:09  -16.552721     1.3e-01
iter: 100  15:27:24  -16.552802     8.6e-02

LUMO did not converged after 100 iterations

Converged after 75 iterations.

Dipole moment: (0.000016, 0.005885, -0.523315) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.545715)
   1 C  ( 0.000000,  0.000000,  0.004875)
   2 H  ( 0.000000,  0.000000, -0.066237)
   3 H  ( 0.000000,  0.000000, -0.066205)

Energy contributions relative to reference atoms: (reference = -3093.460741)

Kinetic:        +17.039145
Potential:      -19.575927
External:        +0.000000
XC:             -12.881606
Entropy (-ST):   +0.000000
Local:           +0.361983
SIC:             +0.000000
--------------------------
Free energy:    -15.056405
Extrapolated:   -15.056405

Spin contamination: 0.034149 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.23127    1.00000    -32.23119    1.00000
    1    -19.38588    1.00000    -19.96962    1.00000
    2    -15.86089    1.00000    -17.03927    1.00000
    3    -15.32943    1.00000    -15.92242    1.00000
    4    -14.26584    1.00000    -14.74872    1.00000
    5     -9.90628    0.00000    -12.06006    1.00000
    6     -6.43697    0.00000     -1.63396    1.00000
    7     -1.43923    0.00000     -6.66254    0.00000
    8     -0.53433    0.00000     -2.25302    0.00000
    9     -0.31831    0.00000     -1.18168    0.00000
   10      0.12250    0.00000     -0.80506    0.00000
   11      0.34516    0.00000     -0.52421    0.00000
   12      0.61466    0.00000     -0.16528    0.00000
   13      0.62802    0.00000     -0.09905    0.00000
   14      0.65764    0.00000      0.00774    0.00000
   15      0.68068    0.00000      0.03254    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.613     1.613   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                22.469     0.036   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:                                0.674     0.674   0.0% |
 Hartree integrate/restrict:                 0.961     0.961   0.0% |
 Poisson:                                    4.217     0.259   0.0% |
  Communicate from 1D:                       0.668     0.668   0.0% |
  Communicate from 2D:                       0.576     0.576   0.0% |
  Communicate to 1D:                         0.604     0.604   0.0% |
  Communicate to 2D:                         0.707     0.707   0.0% |
  FFT 1D:                                    0.432     0.432   0.0% |
  FFT 2D:                                    0.970     0.970   0.0% |
 XC 3D grid:                                16.497    16.497   0.2% |
 vbar:                                       0.083     0.083   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                8013.564    12.279   0.2% |
 Apply hamiltonian:                         10.637    10.637   0.1% |
 Density:                                    0.734     0.000   0.0% |
  Atomic density matrices:                   0.080     0.080   0.0% |
  Mix:                                       0.514     0.514   0.0% |
  Multipole moments:                         0.052     0.052   0.0% |
  Pseudo density:                            0.088     0.088   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                7963.359   149.868   1.9% ||
  Apply hamiltonian:                         8.592     8.592   0.1% |
  Density:                                   2.305     0.000   0.0% |
   Atomic density matrices:                  0.074     0.074   0.0% |
   Mix:                                      1.871     1.871   0.0% |
   Multipole moments:                        0.085     0.085   0.0% |
   Pseudo density:                           0.274     0.274   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   3103.297  3103.297  38.5% |--------------|
  Hamiltonian:                              33.952     0.051   0.0% |
   Atomic:                                   0.001     0.001   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.023     0.023   0.0% |
   Communicate:                              0.775     0.775   0.0% |
   Hartree integrate/restrict:               1.108     1.108   0.0% |
   New Kinetic Energy:                       3.495     3.495   0.0% |
   Poisson:                                  5.573     0.268   0.0% |
    Communicate from 1D:                     0.969     0.969   0.0% |
    Communicate from 2D:                     0.846     0.846   0.0% |
    Communicate to 1D:                       0.800     0.800   0.0% |
    Communicate to 2D:                       0.949     0.949   0.0% |
    FFT 1D:                                  0.601     0.601   0.0% |
    FFT 2D:                                  1.139     1.139   0.0% |
   XC 3D grid:                              22.806    22.806   0.3% |
   vbar:                                     0.119     0.119   0.0% |
  Inner loop:                             4395.277   114.390   1.4% ||
   Energy and gradients:                   877.899    10.246   0.1% |
    Unitary gradients:                      46.028    46.028   0.6% |
    e/g grid calculations:                 821.626    23.304   0.3% |
     Apply hamiltonian:                    798.322   798.322   9.9% |---|
   Unitary matrix:                           0.325     0.325   0.0% |
   Update Kohn-Sham energy:               3402.663     0.707   0.0% |
    Density:                               189.525     0.051   0.0% |
     Atomic density matrices:               22.813    22.813   0.3% |
     Mix:                                  135.609   135.609   1.7% ||
     Multipole moments:                      7.301     7.301   0.1% |
     Pseudo density:                        23.752    23.724   0.3% |
      Symmetrize density:                    0.028     0.028   0.0% |
    Hamiltonian:                          3212.431     2.783   0.0% |
     Atomic:                                 0.205     0.204   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.354     0.354   0.0% |
     Communicate:                           71.618    71.618   0.9% |
     Hartree integrate/restrict:            95.609    95.609   1.2% |
     New Kinetic Energy:                   306.522   306.522   3.8% |-|
     Poisson:                              494.291    19.998   0.2% |
      Communicate from 1D:                  78.544    78.544   1.0% |
      Communicate from 2D:                  74.077    74.077   0.9% |
      Communicate to 1D:                    71.677    71.677   0.9% |
      Communicate to 2D:                    89.390    89.390   1.1% |
      FFT 1D:                               55.105    55.105   0.7% |
      FFT 2D:                              105.502   105.502   1.3% ||
     XC 3D grid:                          2231.431  2231.431  27.7% |----------|
     vbar:                                   9.619     9.619   0.1% |
  LUMO gradient:                           213.678    47.573   0.6% |
   Apply hamiltonian:                      166.105   166.105   2.1% ||
  Orthonormalize:                           56.391     0.115   0.0% |
   Orthonormalize:                           0.436     0.000   0.0% |
    calc_s_matrix:                           0.097     0.097   0.0% |
    inverse-cholesky:                        0.106     0.106   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.232     0.232   0.0% |
   calc_s_matrix:                           13.787    13.787   0.2% |
   inverse-cholesky:                        17.793    17.793   0.2% |
   projections:                              0.425     0.425   0.0% |
   rotate_psi_s:                            23.835    23.835   0.3% |
 Hamiltonian:                               11.118     0.019   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:                               0.224     0.224   0.0% |
  Hartree integrate/restrict:                0.402     0.402   0.0% |
  New Kinetic Energy:                        1.242     1.242   0.0% |
  Poisson:                                   1.907     0.099   0.0% |
   Communicate from 1D:                      0.332     0.332   0.0% |
   Communicate from 2D:                      0.279     0.279   0.0% |
   Communicate to 1D:                        0.292     0.292   0.0% |
   Communicate to 2D:                        0.267     0.267   0.0% |
   FFT 1D:                                   0.207     0.207   0.0% |
   FFT 2D:                                   0.431     0.431   0.0% |
  XC 3D grid:                                7.289     7.289   0.1% |
  vbar:                                      0.034     0.034   0.0% |
 Inner loop:                                15.082     0.661   0.0% |
  Energy and gradients:                      2.808     0.030   0.0% |
   Unitary gradients:                        0.178     0.178   0.0% |
   e/g grid calculations:                    2.600     0.059   0.0% |
    Apply hamiltonian:                       2.541     2.541   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                  11.612     0.001   0.0% |
   Density:                                  0.856     0.000   0.0% |
    Atomic density matrices:                 0.208     0.208   0.0% |
    Mix:                                     0.513     0.513   0.0% |
    Multipole moments:                       0.053     0.053   0.0% |
    Pseudo density:                          0.082     0.081   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             10.756     0.022   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:                             0.288     0.288   0.0% |
    Hartree integrate/restrict:              0.349     0.349   0.0% |
    New Kinetic Energy:                      1.229     1.229   0.0% |
    Poisson:                                 1.590     0.078   0.0% |
     Communicate from 1D:                    0.220     0.220   0.0% |
     Communicate from 2D:                    0.244     0.244   0.0% |
     Communicate to 1D:                      0.222     0.222   0.0% |
     Communicate to 2D:                      0.281     0.281   0.0% |
     FFT 1D:                                 0.191     0.191   0.0% |
     FFT 2D:                                 0.354     0.354   0.0% |
    XC 3D grid:                              7.243     7.243   0.1% |
    vbar:                                    0.033     0.033   0.0% |
 Orthonormalize:                             0.355     0.000   0.0% |
  Orthonormalize:                            0.355     0.000   0.0% |
   calc_s_matrix:                            0.131     0.131   0.0% |
   inverse-cholesky:                         0.075     0.075   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.147     0.147   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      32.254    32.254   0.4% |
-------------------------------------------------------------------
Total:                                              8069.903 100.0%

Memory usage: 2.19 GiB
Date: Wed Jul 19 15:27:47 2023
