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

User:   aes38@compute-80
Date:   Wed Jul 19 13:20:18 2023
Arch:   x86_64
Pid:    349954
CWD:    /users/home/aes38/Rydberg/new/water/pbe/fd/mom/thirdext
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

  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 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: 1630.47 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 13:22:15    -1.815896  +1.38       c   -0.0000
iter:   2 13:23:46    -3.531135  +0.68       c   -0.0000
iter:   3 13:25:26    -4.023352  -0.11       c   -0.0000
iter:   4 13:26:39    -4.111948  -0.54       c   -0.0000
iter:   5 13:28:20    -4.236489  +0.15       c   -0.0000
iter:   6 13:30:08    -4.303316  +1.32       c   -0.0000
iter:   7 13:31:47    -2.987179  +2.72       c   +0.0000
iter:   8 13:33:25    -3.388423  +2.57       c   -0.0000
iter:   9 13:35:13    -3.075444  +2.69       c   +0.0000
iter:  10 13:49:54    -3.415228  +1.18       c   -0.0000
iter:  11 13:52:09    -3.217249  +1.53       c   -0.0000
iter:  12 13:54:53    -3.495764  +0.03       c   -0.0000
iter:  13 13:57:09    -3.557693  +0.95       c   -0.0000
iter:  14 13:59:07    -3.438525  +1.84       c   -0.0000
iter:  15 14:01:27    -3.254450  +2.22       c   -0.0000
iter:  16 14:04:51    -3.339777  +2.31       c   -0.0000
iter:  17 14:08:00    -3.667011  +2.09       c   -0.0000
iter:  18 14:12:12    -3.337721  +2.40       c   -0.0000
iter:  19 14:16:02    -4.111132  +1.19       c   +0.0000
iter:  20 14:20:11    -3.966289  +1.95       c   +0.0000
iter:  21 14:24:13    -3.769164  +2.26       c   +0.0000
iter:  22 14:28:41    -3.804224  +2.35       c   +0.0000
iter:  23 14:32:54    -4.238019  +2.07       c   +0.0000
iter:  24 14:36:50    -3.897125  +2.45       c   +0.0000
iter:  25 14:40:28    -4.662041  +1.20       c   +0.0000
iter:  26 14:43:47    -4.694626  +1.11       c   +0.0000
iter:  27 14:47:20    -4.702063  +1.21       c   +0.0000
iter:  28 14:50:53    -4.524222  +1.96       c   +0.0000
iter:  29 14:54:40    -4.445694  +2.09       c   +0.0000
iter:  30 14:57:56    -4.776084  -0.23       c   +0.0000
iter:  31 15:00:33    -4.778472  -1.31       c   +0.0000
iter:  32 15:03:35    -4.778800c -0.05       c   +0.0000
iter:  33 15:06:53    -4.756343  +0.98       c   +0.0000
iter:  34 15:09:41    -4.781221  -0.37       c   +0.0000
iter:  35 15:12:18    -4.782559  -1.35       c   +0.0000
iter:  36 15:15:19    -4.782414c -0.68       c   +0.0000
iter:  37 15:18:23    -4.782197c -0.42       c   +0.0000
iter:  38 15:21:50    -4.781366c -0.16       c   +0.0000
iter:  39 15:24:25    -4.783260c -1.72       c   +0.0000
iter:  40 15:26:50    -4.783315c -1.70       c   +0.0000
iter:  41 15:29:39    -4.783203c -1.05       c   +0.0000
iter:  42 15:32:28    -4.783137c -0.86       c   +0.0000
iter:  43 15:35:28    -4.779278c +0.20       c   +0.0000
iter:  44 15:38:17    -4.783553  -1.78       c   +0.0000
iter:  45 15:39:52    -4.783628  -2.46       c   +0.0000
iter:  46 15:42:29    -4.783557c -1.21       c   +0.0000
iter:  47 15:45:30    -4.783285c -0.75       c   -0.0000
iter:  48 15:48:42    -4.783671c -1.27       c   -0.0000
iter:  49 15:51:56    -4.783877c -1.65       c   -0.0000
iter:  50 15:54:59    -4.780862c +0.06       c   -0.0000
iter:  51 15:57:51    -4.783566c -0.65       c   -0.0000
iter:  52 16:00:25    -4.784220c -1.74       c   -0.0000
iter:  53 16:02:40    -4.784281c -1.79       c   -0.0000
iter:  54 16:05:14    -4.784124c -1.03       c   -0.0000
iter:  55 16:07:17    -4.784377c -2.52       c   -0.0000
iter:  56 16:09:31    -4.784387c -2.95       c   -0.0000
iter:  57 16:11:55    -4.784384c -2.41       c   -0.0000
iter:  58 16:14:20    -4.784302c -1.43       c   -0.0000
iter:  59 16:16:33    -4.784381c -2.01       c   -0.0000
iter:  60 16:18:58    -4.784401c -2.41       c   -0.0000
iter:  61 16:21:12    -4.784367c -1.72       c   -0.0000
iter:  62 16:22:44    -4.784408c -2.26       c   -0.0000
iter:  63 16:24:58    -4.784421c -2.71       c   -0.0000
iter:  64 16:26:19    -4.784427c -3.30       c   -0.0000
iter:  65 16:27:30    -4.784429c -3.72       c   -0.0000
iter:  66 16:29:02    -4.784423c -2.62       c   -0.0000
iter:  67 16:30:55    -4.784430c -3.74       c   -0.0000
iter:  68 16:32:16    -4.784430c -4.05       c   -0.0000
iter:  69 16:33:25    -4.784430c -3.55       c   -0.0000
iter:  70 16:35:29    -4.784427c -2.91       c   -0.0000
iter:  71 16:37:33    -4.784424c -2.55       c   -0.0000
iter:  72 16:39:36    -4.784428c -2.87       c   +0.0000
iter:  73 16:41:40    -4.784429c -2.98       c   -0.0000
iter:  74 16:43:55    -4.784430c -3.11       c   -0.0000
iter:  75 16:46:10    -4.784391c -1.81       c   -0.0000
iter:  76 16:48:13    -4.784431c -2.85       c   -0.0000
iter:  77 16:49:35    -4.784434c -3.16       c   -0.0000
iter:  78 16:51:16    -4.784435c -3.52       c   -0.0000
iter:  79 16:53:20    -4.784436c -3.45       c   -0.0000
iter:  80 16:54:51    -4.784434c -3.00       c   +0.0000
iter:  81 16:57:16    -4.784434c -3.19       c   -0.0000
iter:  82 16:59:51    -4.784428c -2.59       c   -0.0000
iter:  83 17:01:55    -4.784434c -3.21       c   -0.0000
iter:  84 17:04:08    -4.784433c -2.81       c   -0.0000
iter:  85 17:06:12    -4.784436c -3.31       c   -0.0000
iter:  86 17:08:16    -4.784436c -3.15       c   +0.0000
iter:  87 17:10:10    -4.784438c -4.26       c   +0.0000
iter:  88 17:12:13    -4.784438c -4.29       c   +0.0000
iter:  89 17:12:41    -4.784438c -4.15       c   -0.0000
iter:  90 17:14:14    -4.784438c -4.41       c   +0.0000
iter:  91 17:15:57    -4.784438c -4.01       c   +0.0000
iter:  92 17:17:40    -4.784438c -4.82       c   +0.0000
iter:  93 17:18:49    -4.784438c -4.80       c   +0.0000
iter:  94 17:19:17    -4.784438c -5.08       c   +0.0000
iter:  95 17:19:44    -4.784438c -4.14       c   +0.0000
iter:  96 17:20:44    -4.784438c -4.31       c   +0.0000
iter:  97 17:21:12    -4.784438c -5.70       c   +0.0000
iter:  98 17:22:34    -4.784438c -5.51       c   +0.0000
iter:  99 17:23:01    -4.784438c -4.73       c   +0.0000
iter: 100 17:23:29    -4.784438c -4.90       c   +0.0000
iter: 101 17:25:32    -4.784438c -4.20       c   +0.0000
iter: 102 17:26:00    -4.784438c -5.12       c   +0.0000
iter: 103 17:27:53    -4.784438c -4.13       c   +0.0000
iter: 104 17:28:21    -4.784438c -3.70       c   +0.0000
iter: 105 17:30:14    -4.784438c -4.23       c   +0.0000
iter: 106 17:30:42    -4.784438c -4.88       c   +0.0000
iter: 107 17:31:10    -4.784438c -4.57       c   +0.0000
iter: 108 17:31:39    -4.784438c -3.93       c   +0.0000
iter: 109 17:32:07    -4.784438c -4.22       c   +0.0000
iter: 110 17:33:48    -4.784438c -4.97       c   +0.0000
iter: 111 17:35:40    -4.784435c -2.95       c   +0.0000
iter: 112 17:37:22    -4.784438c -4.16       c   +0.0000
iter: 113 17:37:50    -4.784438c -4.34       c   +0.0000
iter: 114 17:38:17    -4.784438c -4.64       c   +0.0000
iter: 115 17:38:44    -4.784438c -4.66       c   +0.0000
iter: 116 17:40:27    -4.784438c -4.55       c   +0.0000
iter: 117 17:42:21    -4.784438c -3.88       c   +0.0000
iter: 118 17:44:03    -4.784438c -4.02       c   +0.0000
iter: 119 17:45:46    -4.784438c -5.44       c   +0.0000
iter: 120 17:46:13    -4.784438c -6.53       c   +0.0000
iter: 121 17:47:57    -4.784438c -4.62       c   +0.0000
iter: 122 17:49:49    -4.784438c -4.80       c   +0.0000
iter: 123 17:50:17    -4.784438c -4.91       c   +0.0000
iter: 124 17:51:59    -4.784438c -4.42       c   +0.0000
iter: 125 17:53:52    -4.784438c -5.80       c   +0.0000
iter: 126 17:54:20    -4.784438c -4.95       c   +0.0000
iter: 127 17:56:02    -4.784438c -4.87       c   +0.0000
iter: 128 17:57:54    -4.784438c -5.53       c   +0.0000
iter: 129 17:59:36    -4.784438c -5.54       c   +0.0000
iter: 130 18:01:18    -4.784438c -5.02       c   +0.0000
iter: 131 18:03:00    -4.784438c -5.30       c   +0.0000
iter: 132 18:04:11    -4.784438c -5.24       c   +0.0000
iter: 133 18:05:53    -4.784438c -4.31       c   +0.0000
iter: 134 18:07:45    -4.784438c -4.80       c   +0.0000
iter: 135 18:09:39    -4.784438c -4.15       c   -0.0000
iter: 136 18:11:32    -4.784438c -5.70       c   -0.0000
iter: 137 18:12:00    -4.784438c -6.12       c   -0.0000
iter: 138 18:13:43    -4.784438c -4.80       c   -0.0000
iter: 139 18:14:11    -4.784438c -4.85       c   -0.0000
iter: 140 18:16:24    -4.784435c -3.45       c   -0.0000
iter: 141 18:18:39    -4.784438c -5.05       c   +0.0000
iter: 142 18:20:22    -4.784438c -5.29       c   -0.0000
iter: 143 18:20:50    -4.784438c -4.74       c   -0.0000
iter: 144 18:22:42    -4.784438c -4.22       c   -0.0000
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iter: 178 19:09:01    -4.784415c -2.28       c   -0.0000
iter: 179 19:11:26    -4.784438c -4.47       c   -0.0000
iter: 180 19:13:19    -4.784438c -5.09       c   -0.0000
iter: 181 19:15:22    -4.784438c -4.89       c   -0.0000
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