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

User:   aes38@compute-63
Date:   Wed Jul 19 13:17:38 2023
Arch:   x86_64
Pid:    2184986
CWD:    /users/home/aes38/Rydberg/new/water/pbe/fd/mom/secondext
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: 1632.82 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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 *------------------------------------------------*               

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 13:21:53    -3.200009  +1.35       c   -2.0000
iter:   2 13:25:13    -4.815315  +0.67       c   -2.0000
iter:   3 13:28:14    -5.302435  -0.09       c   -2.0000
iter:   4 13:30:59    -5.401187  -0.50       c   -2.0000
iter:   5 13:33:44    -5.529106  +0.01       c   -2.0000
iter:   6 13:36:29    -5.349474  +1.84       c   -2.0000
iter:   7 13:46:47    -4.031429  +2.62       c   -2.0000
iter:   8 13:51:16    -5.630665  +1.28       c   -2.0000
iter:   9 13:54:36    -5.315750  +1.95       c   -2.0000
iter:  10 13:58:59    -5.726653  -0.03       c   -2.0000
iter:  11 14:01:56    -5.696668  +0.99       c   -2.0000
iter:  12 14:05:42    -5.734455  +0.15       c   -2.0000
iter:  13 14:09:27    -5.742522  -0.66       c   -2.0000
iter:  14 14:13:10    -5.740781  +0.07       c   -2.0000
iter:  15 14:16:45    -5.734112  +0.50       c   -2.0000
iter:  16 14:19:40    -5.746145  -0.20       c   -2.0000
iter:  17 14:22:20    -5.748855  -1.54       c   -2.0000
iter:  18 14:24:49    -5.749035c -1.50       c   -2.0000
iter:  19 14:26:27    -5.748923c -0.95       c   -2.0000
iter:  20 14:29:08    -5.748917c -0.97       c   -2.0000
iter:  21 14:30:53    -5.749351c -2.30       c   -2.0000
iter:  22 14:32:16    -5.749407c -2.30       c   -2.0000
iter:  23 14:34:55    -5.749230c -1.17       c   -2.0000
iter:  24 14:36:06    -5.749439c -2.58       c   -2.0000
iter:  25 14:38:32    -5.749449c -2.81       c   -2.0000
iter:  26 14:39:05    -5.749454c -3.16       c   -2.0000
iter:  27 14:41:30    -5.749438c -2.35       c   -2.0000
iter:  28 14:43:06    -5.749459c -3.66       c   -2.0000
iter:  29 14:43:38    -5.749462c -4.25       c   -2.0000
iter:  30 14:46:04    -5.749441c -2.68       c   -2.0000
iter:  31 14:48:05    -5.749460c -4.12       c   -2.0000
iter:  32 14:48:38    -5.749462c -4.71       c   -2.0000
iter:  33 14:51:05    -5.749441c -2.67       c   -2.0000
iter:  34 14:53:21    -5.749461c -4.53       c   -2.0000
iter:  35 14:53:53    -5.749462c -5.00       c   -2.0000
iter:  36 14:56:08    -5.749448c -2.88       c   -2.0000
iter:  37 14:58:22    -5.749461c -4.83       c   -2.0000
iter:  38 14:58:54    -5.749462c -5.35       c   -2.0000
iter:  39 15:01:07    -5.749454c -3.15       c   -2.0000
iter:  40 15:03:08    -5.749462c -5.07       c   -2.0000
iter:  41 15:03:41    -5.749462c -5.64       c   -2.0000
iter:  42 15:06:06    -5.749456c -3.25       c   -2.0000
iter:  43 15:07:04    -5.749463c -4.40       c   -2.0000
iter:  44 15:09:30    -5.749425c -2.57       c   -2.0000
iter:  45 15:11:43    -5.749461c -4.72       c   -2.0000
iter:  46 15:12:16    -5.749463c -4.77       c   -2.0000
iter:  47 15:14:41    -5.749416c -2.25       c   -2.0000
iter:  48 15:17:06    -5.749461c -4.89       c   -2.0000
iter:  49 15:17:39    -5.749462c -4.65       c   -2.0000
iter:  50 15:19:39    -5.749411c -2.02       c   -2.0000
iter:  51 15:21:50    -5.749462c -5.09       c   -2.0000
iter:  52 15:22:21    -5.749462c -4.32       c   -2.0000
iter:  53 15:24:22    -5.749415c -2.05       c   -2.0000
iter:  54 15:26:23    -5.749462c -5.37       c   -2.0000
iter:  55 15:26:56    -5.749462c -4.74       c   -2.0000
iter:  56 15:28:47    -5.749417c -2.01       c   -2.0000
iter:  57 15:30:40    -5.749462c -5.39       c   -2.0000
iter:  58 15:31:07    -5.749462c -4.34       c   -2.0000
iter:  59 15:32:39    -5.749436c -2.47       c   -2.0000
iter:  60 15:34:21    -5.749462c -5.51       c   -2.0000
iter:  61 15:34:48    -5.749462c -5.33       c   -2.0000
iter:  62 15:36:31    -5.749431c -2.34       c   -2.0000
iter:  63 15:38:23    -5.749462c -5.50       c   -2.0000
iter:  64 15:38:51    -5.749462c -4.67       c   -2.0000
iter:  65 15:40:43    -5.749394c -1.84       c   -2.0000
iter:  66 15:42:34    -5.749462c -5.28       c   -2.0000
iter:  67 15:43:02    -5.749462c -4.33       c   -2.0000
iter:  68 15:44:33    -5.749438c -3.01       c   -2.0000
iter:  69 15:46:04    -5.749462c -5.73       c   -2.0000
iter:  70 15:46:32    -5.749462c -5.82       c   -2.0000
iter:  71 15:48:13    -5.749441c -3.02       c   -2.0000
iter:  72 15:49:55    -5.749462c -5.75       c   -2.0000
iter:  73 15:50:23    -5.749462c -5.59       c   -2.0000
iter:  74 15:52:16    -5.749392c -2.01       c   -2.0000
iter:  75 15:54:07    -5.749462c -5.50       c   -2.0000
iter:  76 15:54:35    -5.749462c -4.75       c   -2.0000
iter:  77 15:56:27    -5.749342c -1.87       c   -2.0000
iter:  78 15:58:21    -5.749462c -5.49       c   -2.0000
iter:  79 15:58:42    -5.749462c -5.18       c   -2.0000
iter:  80 16:00:11    -5.749355c -2.00       c   -2.0000
iter:  81 16:01:45    -5.749462c -5.56       c   -2.0000
iter:  82 16:02:07    -5.749462c -5.25       c   -2.0000
iter:  83 16:03:33    -5.749387c -2.31       c   -2.0000
iter:  84 16:04:59    -5.749462c -5.55       c   -2.0000
iter:  85 16:05:19    -5.749462c -5.48       c   -2.0000
iter:  86 16:06:46    -5.749392c -2.73       c   -2.0000
iter:  87 16:08:20    -5.749462c -5.48       c   -2.0000
iter:  88 16:08:40    -5.749462c -5.55       c   -2.0000
iter:  89 16:10:07    -5.749427c -3.27       c   -2.0000
iter:  90 16:11:34    -5.749462c -5.54       c   -2.0000
iter:  91 16:12:18    -5.749462c -5.70       c   -2.0000
iter:  92 16:13:45    -5.749448c -3.67       c   -2.0000
iter:  93 16:14:53    -5.749462c -5.55       c   -2.0000
iter:  94 16:15:21    -5.749462c -5.28       c   -2.0000
iter:  95 16:16:36    -5.749411c -3.14       c   -2.0000
iter:  96 16:17:50    -5.749462c -5.50       c   -2.0000
iter:  97 16:18:12    -5.749462c -5.03       c   -2.0000
iter:  98 16:19:19    -5.749449c -3.12       c   -2.0000
iter:  99 16:20:28    -5.749461c -4.45       c   -2.0000
iter: 100 16:21:03    -5.749462c -5.04       c   -2.0000
iter: 101 16:22:20    -5.749162c -1.86       c   -2.0000
iter: 102 16:23:45    -5.749462c -4.85       c   -2.0000
iter: 103 16:24:20    -5.749462c -5.64       c   -2.0000
iter: 104 16:25:36    -5.749362c -2.32       c   -2.0000
iter: 105 16:26:51    -5.749461c -4.37       c   -2.0000
iter: 106 16:27:26    -5.749462c -5.20       c   -2.0000
iter: 107 16:28:49    -5.749193c -1.99       c   -2.0000
iter: 108 16:30:19    -5.749461c -4.81       c   -2.0000
iter: 109 16:30:53    -5.749462c -5.44       c   -2.0000
iter: 110 16:32:09    -5.749437c -3.08       c   -2.0000
iter: 111 16:33:23    -5.749461c -4.50       c   -2.0000
iter: 112 16:33:57    -5.749462c -5.26       c   -2.0000
iter: 113 16:34:46    -5.749462c -5.52       c   -2.0000
iter: 114 16:35:28    -5.749462c -4.96       c   -2.0000
iter: 115 16:36:17    -5.749379c -1.84       c   -2.0000
iter: 116 16:37:07    -5.749462c -5.78       c   -2.0000
iter: 117 16:37:43    -5.749462c -5.77       c   -2.0000
iter: 118 16:38:31    -5.749440c -2.41       c   -2.0000
iter: 119 16:39:39    -5.749408c -2.03       c   -2.0000
iter: 120 16:40:29    -5.749462c -4.79       c   -2.0000
iter: 121 16:41:18    -5.749458c -3.10       c   -2.0000
iter: 122 16:42:05    -5.749462c -5.29       c   -2.0000
iter: 123 16:42:34    -5.749462c -4.33       c   -2.0000
iter: 124 16:44:12    -5.736426  +0.40       c   -2.0000
iter: 125 16:45:48    -5.749430  -2.18       c   -2.0000
iter: 126 16:46:44    -5.749259  -1.38       c   -2.0000
iter: 127 16:47:34    -5.749456c -2.93       c   -2.0000
iter: 128 16:48:17    -5.749459c -3.28       c   -2.0000
iter: 129 16:48:53    -5.749460c -3.34       c   -2.0000
iter: 130 16:49:28    -5.749461c -3.92       c   -2.0000
iter: 131 16:50:11    -5.749459c -3.29       c   -2.0000
iter: 132 16:50:59    -5.749449c -2.71       c   -2.0000
iter: 133 16:51:48    -5.749461c -3.71       c   -2.0000
iter: 134 16:52:15    -5.749461c -3.81       c   -2.0000
iter: 135 16:53:29    -5.749424c -2.06       c   -2.0000
iter: 136 16:54:17    -5.749462c -3.66       c   -2.0000
iter: 137 16:55:24    -5.749458c -3.62       c   -2.0000
iter: 138 16:56:06    -5.749462c -4.14       c   -2.0000
iter: 139 16:57:13    -5.749457c -3.55       c   -2.0000
iter: 140 16:57:42    -5.749463c -4.38       c   -2.0000
iter: 141 16:58:56    -5.749425c -2.96       c   -2.0000
iter: 142 17:00:03    -5.749461c -4.76       c   -2.0000
iter: 143 17:00:37    -5.749462c -4.82       c   -2.0000
iter: 144 17:01:46    -5.749409c -2.92       c   -2.0000
iter: 145 17:03:00    -5.749461c -4.84       c   -2.0000
iter: 146 17:03:35    -5.749462c -5.31       c   -2.0000
iter: 147 17:04:49    -5.749456c -3.94       c   -2.0000
iter: 148 17:05:24    -5.749463c -4.32       c   -2.0000
iter: 149 17:06:32    -5.749450c -3.59       c   -2.0000
iter: 150 17:07:45    -5.749461c -4.98       c   -2.0000
iter: 151 17:08:17    -5.749462c -5.39       c   -2.0000
iter: 152 17:09:26    -5.749460c -4.27       c   -2.0000
iter: 153 17:10:14    -5.749462c -4.74       c   -2.0000
iter: 154 17:11:28    -5.749458c -3.48       c   -2.0000
iter: 155 17:12:01    -5.749463c -4.52       c   -2.0000
iter: 156 17:13:15    -5.749438c -2.43       c   -2.0000
iter: 157 17:14:30    -5.749461c -4.71       c   -2.0000
iter: 158 17:15:07    -5.749462c -4.30       c   -2.0000
iter: 159 17:16:23    -5.749450c -2.82       c   -2.0000
iter: 160 17:17:39    -5.749462c -5.28       c   -2.0000
iter: 161 17:18:15    -5.749462c -4.80       c   -2.0000
iter: 162 17:19:38    -5.749454c -3.17       c   -2.0000
iter: 163 17:20:53    -5.749462c -5.71       c   -2.0000
iter: 164 17:21:35    -5.749462c -4.92       c   -2.0000
iter: 165 17:22:16    -5.749460c -3.15       c   -2.0000
iter: 166 17:22:57    -5.749461c -4.17       c   -2.0000
iter: 167 17:24:25    -5.747885c -0.29       c   -2.0000
iter: 168 17:25:54    -5.749458c -2.94       c   -2.0000
iter: 169 17:26:28    -5.749461c -3.35       c   -2.0000
iter: 170 17:28:06    -5.675867  +1.37       c   -2.0000
iter: 171 17:29:30    -5.687439  +1.29       c   -2.0000
iter: 172 17:31:02    -5.202672  +2.24       c   -2.0000
iter: 173 17:32:21    -5.246461  +2.20       c   -2.0000
iter: 174 17:33:47    -4.601018  +2.56       c   -2.0000
iter: 175 17:35:11    -4.682329  +2.53       c   -2.0000
iter: 176 17:36:35    -4.114966  +2.70       c   -2.0000
iter: 177 17:37:53    -4.485711  +2.60       c   -2.0000
iter: 178 17:39:04    -3.605765  +2.80       c   -2.0000
iter: 179 17:40:21    -4.349241  +2.64       c   -2.0000
iter: 180 17:41:46    -5.010847  +2.39       c   -2.0000
iter: 181 17:43:16    -5.447324  +2.02       c   -2.0000
iter: 182 17:45:08    -5.705751  +1.09       c   -2.0000
iter: 183 17:46:32    -5.743167  +0.10       c   -2.0000
iter: 184 17:48:01    -5.745976  +0.01       c   -2.0000
iter: 185 17:49:22    -5.748474  -0.73       c   -2.0000
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iter: 197 18:00:39    -5.749429c -2.24       c   -2.0000
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iter: 978 22:32:46    -5.749461c -4.09       c   -2.0000
iter: 979 22:32:59    -5.749461c -4.33       c   -2.0000
iter: 980 22:33:11    -5.749461c -4.17       c   -2.0000
iter: 981 22:33:24    -5.749461c -3.65       c   -2.0000
iter: 982 22:33:36    -5.749459c -3.27       c   -2.0000
iter: 983 22:33:49    -5.749461c -3.75       c   -2.0000
iter: 984 22:34:04    -5.749460c -3.30       c   -2.0000
iter: 985 22:34:18    -5.749462c -4.09       c   -2.0000
iter: 986 22:34:31    -5.749462c -4.48       c   -2.0000
iter: 987 22:34:35    -5.749462c -5.08       c   -2.0000
iter: 988 22:34:39    -5.749462c -4.42       c   -2.0000
iter: 989 22:34:42    -5.749462c -4.94       c   -2.0000
iter: 990 22:34:46    -5.749462c -5.40       c   -2.0000
iter: 991 22:34:50    -5.749462c -4.92       c   -2.0000
iter: 992 22:34:54    -5.749462c -4.82       c   -2.0000
iter: 993 22:34:57    -5.749462c -4.84       c   -2.0000
iter: 994 22:35:01    -5.749462c -5.71       c   -2.0000
iter: 995 22:35:05    -5.749462c -5.34       c   -2.0000
iter: 996 22:35:09    -5.749462c -4.83       c   -2.0000
iter: 997 22:35:30    -5.749457c -3.66       c   -2.0000
iter: 998 22:35:51    -5.749461c -4.43       c   -2.0000
iter: 999 22:35:55    -5.749463c -4.56       c   -2.0000
iter:1000 22:36:28    -5.748649c -1.47       c   -2.0000

Did not converge!

Here are some tips:

1) Make sure the geometry and spin-state is physically sound.
2) Use less aggressive density mixing.
3) Solve the eigenvalue problem more accurately at each scf-step.
4) Use a smoother distribution function for the occupation numbers.
5) Try adding more empty states.
6) Use enough k-points.
7) Don't let your structure optimization algorithm take too large steps.
8) Solve the Poisson equation more accurately.
9) Better initial guess for the wave functions.

See details here:

    https://wiki.fysik.dtu.dk/gpaw/documentation/convergence.html


