
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
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User:   aes38@compute-80
Date:   Wed Jul 19 13:23:46 2023
Arch:   x86_64
Pid:    349951
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/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

  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: 1926.80 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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 |            |                 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 13:25:46   -13.450122  +0.69       c   -0.0000
iter:   2 13:27:41   -14.111423  +0.17       c   -0.0000
iter:   3 13:29:29   -14.458450  -0.57       c   -0.0000
iter:   4 13:31:10   -14.535544  -0.79       c   -0.0000
iter:   5 13:32:58   -14.659270  -0.29       c   -0.0000
iter:   6 13:35:06   -14.593175  +0.77       c   -0.0000
iter:   7 13:36:29   -14.807008  +0.22       c   -0.0000
iter:   8 13:42:00   -14.866131  +0.27       c   -0.0000
iter:   9 13:44:34   -14.821083  +1.19       c   -0.0000
iter:  10 13:46:51   -14.887028  +0.04       c   -0.0000
iter:  11 13:48:14   -14.818960  +1.29       c   -0.0000
iter:  12 13:51:50   -14.877459  +0.38       c   -0.0000
iter:  13 13:53:28   -14.871006  +0.74       c   -0.0000
iter:  14 13:55:44   -14.849512  +1.05       c   -0.0000
iter:  15 14:16:23   -15.120051  -0.75       c   -0.0000
iter:  16 14:24:51   -14.578411  +0.69       c   -0.0000
iter:  17 14:27:32   -14.603498  +0.57       c   -0.0000
iter:  18 14:31:35   -14.716529  +0.94       c   -0.0000
iter:  19 14:41:03   -14.309557  +1.94       c   -0.0000
iter:  20 14:44:49   -14.738840  +1.49       c   -0.0000
iter:  21 14:47:37   -14.873760  +0.48       c   -0.0000
iter:  22 14:51:08   -14.893198  -0.00       c   -0.0000
iter:  23 14:55:06   -14.880002  +0.78       c   -0.0000
iter:  24 15:19:13   -14.855305  +1.10       c   -0.0000
iter:  25 15:43:27   -14.895290  +0.25       c   -0.0000
iter:  26 15:47:22   -14.808878  +1.37       c   -0.0000
iter:  27 16:09:36   -14.910670  -0.16       c   -0.0000
iter:  28 16:29:55   -14.907114  -0.04       c   -0.0000
iter:  29 16:50:17   -14.872659  +0.30       c   -0.0000
iter:  30 17:10:33   -14.904055  +0.28       c   -0.0000
iter:  31 17:30:53   -14.933156  +0.58       c   -0.0000
iter:  32 17:34:38   -14.886059  +0.69       c   -0.0000
iter:  33 17:37:11   -14.890672  +0.65       c   -0.0000
iter:  34 17:57:37   -14.883555  +1.33       c   -0.0000
iter:  35 18:00:35   -14.879210  +0.19       c   -0.0000
iter:  36 18:02:55   -14.865813  +0.96       c   -0.0000
iter:  37 18:05:51   -13.602764  +2.44       c   -0.0000
iter:  38 18:08:48   -14.911963  -0.09       c   -0.0000
iter:  39 18:11:42   -14.894102  -0.30       c   -0.0000
iter:  40 18:14:01   -14.914182  -0.67       c   -0.0000
iter:  41 18:17:09   -14.832502  +1.09       c   -0.0000
iter:  42 18:20:50   -14.920362  -1.08       c   -0.0000
iter:  43 18:23:20   -14.921499  -1.47       c   -0.0000
iter:  44 18:26:01   -14.920851c -0.23       c   -0.0000
iter:  45 18:29:06   -14.924886c -0.65       c   -0.0000
iter:  46 18:31:47   -14.929133  -0.62       c   -0.0000
iter:  47 18:52:22   -13.967000  +0.23       c   -0.0000
iter:  48 18:57:09   -13.924279  +0.14       c   -0.0000
iter:  49 19:00:43   -13.954877  +0.32       c   -0.0000
iter:  50 19:04:05   -14.048951  +0.17       c   -0.0000
iter:  51 19:07:40   -14.146906  +0.69       c   -0.0000
iter:  52 19:11:38   -13.845074  +2.05       c   -0.0000
iter:  53 19:32:08   -14.096946  +2.26       c   -0.0000
iter:  54 19:49:16   -14.142084  +2.60       c   -0.0000
iter:  55 19:55:27   -15.281540  +1.87       c   -0.0000
iter:  56 20:00:27   -15.522670  +1.40       c   -0.0000
iter:  57 20:05:09   -15.638869  +0.70       c   -0.0000
iter:  58 20:10:00   -15.678450  +0.08       c   -0.0000
iter:  59 20:14:46   -15.676160  +0.52       c   -0.0000
iter:  60 20:19:50   -15.668210  +0.51       c   -0.0000
iter:  61 20:24:21   -15.715419  +0.01       c   -0.0000
iter:  62 20:27:56   -15.721386  +0.25       c   -0.0000
iter:  63 20:31:45   -15.703399  +0.79       c   -0.0000
iter:  64 20:35:04   -15.733930  -0.44       c   -0.0000
iter:  65 20:38:32   -15.736973  -1.27       c   -0.0000
iter:  66 20:41:36   -15.737485c -0.98       c   -0.0000
iter:  67 20:45:18   -15.727925  -0.28       c   -0.0000
iter:  68 20:49:04   -15.736063  -0.17       c   -0.0000
iter:  69 20:52:08   -15.739017  -1.09       c   -0.0000
iter:  70 20:55:11   -15.739492c -1.12       c   -0.0000
iter:  71 20:58:20   -15.739444c -0.87       c   -0.0000
iter:  72 21:01:25   -15.737984c -0.50       c   -0.0000
iter:  73 21:04:38   -15.740168c -2.13       c   -0.0000
iter:  74 21:06:28   -15.740215c -3.49       c   -0.0000
iter:  75 21:08:47   -15.740211c -2.32       c   -0.0000
iter:  76 21:11:41   -15.740071c -1.37       c   -0.0000
iter:  77 21:13:59   -15.740237c -2.19       c   -0.0000
iter:  78 21:16:48   -15.740275c -3.85       c   -0.0000
iter:  79 21:18:54   -15.740275c -3.11       c   -0.0000
iter:  80 21:21:20   -15.740273c -3.06       c   -0.0000
iter:  81 21:24:06   -15.740262c -2.65       c   -0.0000
iter:  82 21:26:11   -15.740279c -3.81       c   -0.0000
iter:  83 21:28:45   -15.740281c -3.99       c   +0.0000
iter:  84 21:31:26   -15.740281c -4.37       c   +0.0000
iter:  85 21:33:15   -15.740281c -3.68       c   +0.0000
iter:  86 21:35:20   -15.740282c -4.98       c   +0.0000
iter:  87 21:35:36   -15.740282c -4.61       c   +0.0000
iter:  88 21:35:52   -15.740282c -4.28       c   +0.0000
iter:  89 21:36:10   -15.740282c -5.55       c   +0.0000
iter:  90 21:38:02   -15.740282c -4.26       c   +0.0000
iter:  91 21:40:06   -15.740282c -4.10       c   +0.0000
iter:  92 21:40:22   -15.740282c -4.87       c   +0.0000
iter:  93 21:40:38   -15.740282c -4.41       c   +0.0000
iter:  94 21:42:21   -15.740282c -4.40       c   +0.0000
iter:  95 21:44:35   -15.740282c -4.65       c   +0.0000
iter:  96 21:46:47   -15.740283c -5.37       c   +0.0000
iter:  97 21:48:54   -15.740282c -4.96       c   +0.0000
iter:  98 21:49:10   -15.740283c -7.01       c   +0.0000
iter:  99 21:49:26   -15.740282c -4.72       c   +0.0000
iter: 100 21:49:44   -15.740283c -5.01       c   +0.0000
iter: 101 21:49:59   -15.740283c -5.61       c   +0.0000
iter: 102 21:52:28   -15.740282c -4.31       c   +0.0000
iter: 103 21:52:45   -15.740283c -5.32       c   +0.0000
iter: 104 21:53:02   -15.740282c -5.00       c   +0.0000
iter: 105 21:53:18   -15.740283c -5.27       c   +0.0000
iter: 106 21:53:35   -15.740283c -5.41       c   +0.0000
iter: 107 21:53:52   -15.740283c -5.76       c   +0.0000
iter: 108 21:56:17   -15.740282c -4.46       c   +0.0000
iter: 109 21:59:10   -15.740278c -3.67       c   +0.0000
iter: 110 22:01:52   -15.740282c -4.37       c   +0.0000
iter: 111 22:04:38   -15.740281c -3.74       c   +0.0000
iter: 112 22:08:09   -15.730711  -0.06       c   +0.0000
iter: 113 22:11:51   -15.740238  -2.37       c   +0.0000
iter: 114 22:13:48   -15.740244  -2.44       c   +0.0000
iter: 115 22:17:41   -15.720500  +0.31       c   +0.0000
iter: 116 22:21:39   -15.740282  -4.17       c   +0.0000
iter: 117 22:23:16   -15.740282  -4.38       c   +0.0000
iter: 118 22:25:43   -15.740277c -3.31       c   +0.0000
iter: 119 22:28:09   -15.740282c -4.11       c   +0.0000
iter: 120 22:28:25   -15.740282c -5.17       c   +0.0000
iter: 121 22:30:37   -15.740282c -4.21       c   +0.0000
iter: 122 22:32:48   -15.740282c -4.42       c   +0.0000
iter: 123 22:34:47   -15.740283c -5.57       c   +0.0000
iter: 124 22:37:07   -15.740282c -4.55       c   +0.0000
iter: 125 22:39:05   -15.740283c -6.04       c   +0.0000
iter: 126 22:41:31   -15.740281c -4.06       c   +0.0000
iter: 127 22:43:59   -15.740283c -5.56       c   +0.0000
iter: 128 22:44:15   -15.740283c -5.97       c   +0.0000
iter: 129 22:44:33   -15.740282c -4.61       c   +0.0000
iter: 130 22:44:49   -15.740283c -5.47       c   +0.0000
iter: 131 22:46:33   -15.740283c -5.08       c   +0.0000
iter: 132 22:48:08   -15.740282c -4.50       c   +0.0000
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iter: 140 23:00:36   -15.740282c -3.96       c   -0.0000
iter: 141 23:03:11   -15.740280c -3.45       c   -0.0000
iter: 142 23:05:23   -15.740278c -3.24       c   +0.0000
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iter: 191 00:44:55   -15.740283c -5.16       c   -0.0000
iter: 192 00:46:32   -15.740282c -4.77       c   -0.0000
iter: 193 00:48:58   -15.740277c -3.06       c   -0.0000
iter: 194 00:51:34   -15.740282c -4.52       c   -0.0000
iter: 195 00:53:11   -15.740283c -5.33       c   -0.0000
iter: 196 00:53:28   -15.740283c -5.55       c   -0.0000
iter: 197 00:53:44   -15.740283c -5.11       c   -0.0000
iter: 198 00:54:02   -15.740283c -5.59       c   -0.0000
iter: 199 00:54:19   -15.740283c -5.32       c   -0.0000
iter: 200 00:54:36   -15.740283c -5.70       c   -0.0000
iter: 201 00:56:27   -15.740283c -5.19       c   -0.0000
iter: 202 00:58:31   -15.740283c -5.09       c   -0.0000
iter: 203 01:00:45   -15.740282c -4.70       c   -0.0000
iter: 204 01:02:56   -15.740282c -3.93       c   -0.0000
iter: 205 01:06:35   -15.733359  -0.37       c   -0.0000
iter: 206 01:10:07   -15.740253  -2.76       c   -0.0000
iter: 207 01:13:32   -15.740282  -4.47       c   -0.0000
iter: 208 01:16:11   -15.740282c -4.59       c   -0.0000
iter: 209 01:18:20   -15.740283c -5.40       c   -0.0000
iter: 210 01:20:44   -15.740282c -4.79       c   -0.0000
iter: 211 01:22:48   -15.740283c -6.09       c   -0.0000
iter: 212 01:25:30   -15.740276c -3.46       c   -0.0000
iter: 213 01:28:32   -15.740250c -2.72       c   -0.0000
iter: 214 01:31:29   -15.740280c -4.02       c   -0.0000
iter: 215 01:33:39   -15.740278c -3.65       c   -0.0000
iter: 216 01:36:34   -15.740248c -2.78       c   -0.0000
iter: 217 01:39:14   -15.740260c -2.98       c   -0.0000
iter: 218 01:41:56   -15.740277c -3.81       c   -0.0000
iter: 219 01:45:20   -15.740092c -1.94       c   -0.0000
iter: 220 01:48:22   -15.740264c -2.92       c   -0.0000
iter: 221 01:51:26   -15.740282c -5.01       c   -0.0000
iter: 222 01:53:25   -15.740282c -4.59       c   -0.0000
iter: 223 01:55:45   -15.740282c -4.98       c   -0.0000
iter: 224 01:58:52   -15.740255c -3.21       c   -0.0000
iter: 225 02:01:55   -15.740278c -3.92       c   -0.0000
iter: 226 02:04:43   -15.740281c -4.54       c   -0.0000
iter: 227 02:06:40   -15.740283c -5.63       c   -0.0000
iter: 228 02:09:37   -15.740240c -2.88       c   -0.0000
iter: 229 02:12:49   -15.740277c -3.68       c   -0.0000
iter: 230 02:15:46   -15.740282c -5.00       c   -0.0000
iter: 231 02:17:51   -15.740283c -5.58       c   -0.0000
iter: 232 02:20:17   -15.740281c -4.11       c   -0.0000
iter: 233 02:23:19   -15.740200c -2.49       c   -0.0000
iter: 234 02:26:37   -15.740277c -3.63       c   -0.0000
iter: 235 02:29:03   -15.740282c -5.64       c   -0.0000
iter: 236 02:31:21   -15.740278c -3.77       c   -0.0000
iter: 237 02:31:38   -15.740279c -3.94       c   -0.0000
iter: 238 02:34:30   -15.740262c -3.60       c   -0.0000
iter: 239 02:37:17   -15.740278c -4.58       c   -0.0000
iter: 240 02:40:02   -15.740281c -4.64       c   -0.0000
iter: 241 02:42:05   -15.740282c -4.90       c   -0.0000
iter: 242 02:44:46   -15.740277c -3.65       c   -0.0000
iter: 243 02:47:12   -15.740282c -4.38       c   -0.0000
iter: 244 02:49:39   -15.740283c -6.24       c   -0.0000
iter: 245 02:49:55   -15.740283c -5.92       c   -0.0000
iter: 246 02:51:52   -15.740283c -5.65       c   -0.0000
iter: 247 02:54:18   -15.740282c -5.01       c   -0.0000
iter: 248 02:56:44   -15.740283c -5.99       c   -0.0000
iter: 249 02:57:01   -15.740283c -5.85       c   -0.0000
iter: 250 02:57:18   -15.740283c -5.98       c   -0.0000
iter: 251 02:57:34   -15.740283c -6.39       c   -0.0000
iter: 252 02:57:51   -15.740283c -6.37       c   -0.0000
iter: 253 02:58:07   -15.740283c -5.81       c   -0.0000
iter: 254 02:58:24   -15.740283c -5.74       c   -0.0000
iter: 255 02:58:41   -15.740282c -5.46       c   -0.0000
iter: 256 02:58:58   -15.740283c -5.33       c   -0.0000
iter: 257 02:59:15   -15.740283c -5.73       c   -0.0000
iter: 258 02:59:32   -15.740283c -7.48c      c   -0.0000

Occupied states converged after 5041 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  02:59:37  -11.120048     1.9e+03
iter:   2  02:59:42  -11.712622     6.8e+00
iter:   3  02:59:49  -11.662522     1.4e+02
iter:   4  02:59:55  -11.692492     1.2e+02
iter:   5  03:00:01  -11.789764     1.5e+01
iter:   6  03:00:06  -11.779027     3.1e+00
iter:   7  03:00:13  -11.711947     5.5e+00
iter:   8  03:00:19  -11.644199     2.4e+00
iter:   9  03:00:25  -11.597474     7.9e+00
iter:  10  03:00:31  -11.505977     2.8e+02
iter:  11  03:00:38  -11.465464     3.5e+02
iter:  12  03:00:44  -11.469782     3.4e+02
iter:  13  03:00:50  -11.425242     4.8e+02
iter:  14  03:00:56  -11.508606     2.0e+02
iter:  15  03:01:03  -11.565711     4.4e+00
iter:  16  03:01:09  -11.566279     1.6e+01
iter:  17  03:01:15  -11.569043     2.4e+01
iter:  18  03:01:22  -11.574772     3.6e+00
iter:  19  03:01:28  -11.572778     2.3e+01
iter:  20  03:01:33  -11.580369     1.8e+00
iter:  21  03:01:39  -11.581107     5.5e-01
iter:  22  03:01:45  -11.579924     1.2e+00
iter:  23  03:01:51  -11.573608     8.4e+00
iter:  24  03:01:58  -11.575078     2.6e+00
iter:  25  03:02:04  -11.575829     2.5e-01
iter:  26  03:02:10  -11.575122     4.2e-01
iter:  27  03:02:15  -11.570735     3.7e+00
iter:  28  03:02:21  -11.547430     3.9e+01
iter:  29  03:02:27  -11.563547     1.1e+00
iter:  30  03:02:34  -11.565495     2.4e-01
iter:  31  03:02:41  -11.564452     3.9e-01
iter:  32  03:02:47  -11.560375     1.1e+00
iter:  33  03:02:54  -11.531881     4.3e+01
iter:  34  03:03:01  -11.549219     2.1e+00
iter:  35  03:03:07  -11.553398     2.2e-01
iter:  36  03:03:13  -11.551277     1.7e-02
iter:  37  03:03:20  -11.543943     1.2e+00
iter:  38  03:03:27  -11.534836     1.2e+01
iter:  39  03:03:33  -11.542345     1.7e-01
iter:  40  03:03:38  -11.542585     3.7e-03
iter:  41  03:03:45  -11.542000     5.0e-01
iter:  42  03:03:51  -11.540846     5.9e-01
iter:  43  03:03:56  -11.539571     1.0e+00
iter:  44  03:04:02  -11.538666     7.9e-02
iter:  45  03:04:08  -11.538886     7.8e-02
iter:  46  03:04:14  -11.538938     3.4e-01
iter:  47  03:04:20  -11.538864     6.5e-01
iter:  48  03:04:27  -11.539122     1.1e-01
iter:  49  03:04:33  -11.539205     3.8e-02
iter:  50  03:04:38  -11.539207     1.1e-01
iter:  51  03:04:44  -11.539161     1.8e-02
iter:  52  03:04:51  -11.538812     1.6e-01
iter:  53  03:04:57  -11.537250     3.0e+00
iter:  54  03:05:03  -11.538297     1.7e-01
iter:  55  03:05:09  -11.538343     7.6e-03
iter:  56  03:05:15  -11.537940     1.7e-01
iter:  57  03:05:21  -11.537343     2.1e-01
iter:  58  03:05:27  -11.535660     5.3e-01
iter:  59  03:05:33  -11.536029     1.6e-02
iter:  60  03:05:39  -11.536161     8.8e-03
iter:  61  03:05:46  -11.535780     2.6e-02
iter:  62  03:05:52  -11.534884     1.8e-01
iter:  63  03:05:58  -11.530764     3.4e+00
iter:  64  03:06:04  -11.532119     1.0e-01
iter:  65  03:06:11  -11.531956     2.1e-02
iter:  66  03:06:18  -11.529898     4.2e-01
iter:  67  03:06:24  -11.526536     4.1e-01
iter:  68  03:06:29  -11.517184     7.8e+00
iter:  69  03:06:36  -11.510480     1.6e+00
iter:  70  03:06:42  -11.515064     1.2e-01
iter:  71  03:06:48  -11.516994     7.4e-02
iter:  72  03:06:55  -11.511955     3.4e-01
iter:  73  03:07:01  -11.505461     3.6e-01
iter:  74  03:07:07  -11.501584     3.1e-01
iter:  75  03:07:13  -11.500477     2.4e-01
iter:  76  03:07:19  -11.498505     1.6e-02
iter:  77  03:07:26  -11.496333     6.1e-02
iter:  78  03:07:31  -11.489783     1.9e+00
iter:  79  03:07:37  -11.487117     4.5e-01
iter:  80  03:07:43  -11.484507     1.4e-01
iter:  81  03:07:49  -11.481198     1.7e-01
iter:  82  03:07:55  -11.468960     1.2e+01
iter:  83  03:08:01  -11.472925     1.1e+00
iter:  84  03:08:07  -11.474240     9.4e-03
iter:  85  03:08:14  -11.472438     1.5e-01
iter:  86  03:08:20  -11.467729     1.9e-01
iter:  87  03:08:26  -11.462191     7.3e-01
iter:  88  03:08:32  -11.463896     4.7e-02
iter:  89  03:08:38  -11.463571     3.4e-02
iter:  90  03:08:44  -11.460490     1.4e-01
iter:  91  03:08:50  -11.454686     7.0e-01
iter:  92  03:08:57  -11.438926     7.4e+00
iter:  93  03:09:03  -11.444053     1.3e-01
iter:  94  03:09:10  -11.445403     1.1e-02
iter:  95  03:09:16  -11.443322     1.3e-01
iter:  96  03:09:22  -11.436779     8.3e-02
iter:  97  03:09:28  -11.423604     1.0e+00
iter:  98  03:09:35  -11.424538     4.0e-02
iter:  99  03:09:40  -11.424082     6.2e-03
iter: 100  03:09:47  -11.420140     1.2e-02

LUMO did not converged after 100 iterations

Converged after 258 iterations.

Dipole moment: (-0.000110, 0.000167, 0.528476) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.504749)
   1 C  ( 0.000000,  0.000000,  0.047336)
   2 H  ( 0.000000,  0.000000, -0.063127)
   3 H  ( 0.000000,  0.000000, -0.063127)

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

Kinetic:        +19.009366
Potential:      -21.593517
External:        +0.000000
XC:             -13.527634
Entropy (-ST):   +0.000000
Local:           +0.371502
SIC:             +0.000000
--------------------------
Free energy:    -15.740283
Extrapolated:   -15.740283

Spin contamination: 0.940456 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.27686    1.00000    -32.14263    1.00000
    1    -19.12591    1.00000    -19.45982    1.00000
    2    -15.64179    1.00000    -16.69422    1.00000
    3    -15.33656    1.00000    -15.74659    1.00000
    4    -14.30052    1.00000    -14.64911    1.00000
    5     -2.14388    1.00000    -11.68378    1.00000
    6     -9.88340    0.00000     -6.28139    0.00000
    7     -6.30817    0.00000     -1.27724    0.00000
    8     -1.23267    0.00000     -0.64804    0.00000
    9     -1.14087    0.00000     -0.21643    0.00000
   10     -0.71616    0.00000      0.10819    0.00000
   11     -0.29842    0.00000      0.35340    0.00000
   12      0.01471    0.00000      0.51223    0.00000
   13      0.03018    0.00000      0.57230    0.00000
   14      0.06341    0.00000      0.69861    0.00000
   15      0.09432    0.00000      0.70217    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.902     0.902   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                11.964     0.025   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.014     0.014   0.0% |
 Communicate:                                0.290     0.290   0.0% |
 Hartree integrate/restrict:                 0.380     0.380   0.0% |
 Poisson:                                    2.172     0.129   0.0% |
  Communicate from 1D:                       0.314     0.314   0.0% |
  Communicate from 2D:                       0.317     0.317   0.0% |
  Communicate to 1D:                         0.350     0.350   0.0% |
  Communicate to 2D:                         0.359     0.359   0.0% |
  FFT 1D:                                    0.213     0.213   0.0% |
  FFT 2D:                                    0.489     0.489   0.0% |
 XC 3D grid:                                 9.042     9.042   0.0% |
 vbar:                                       0.041     0.041   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               49888.621    17.983   0.0% |
 Apply hamiltonian:                          5.282     5.282   0.0% |
 Density:                                    0.353     0.000   0.0% |
  Atomic density matrices:                   0.028     0.028   0.0% |
  Mix:                                       0.275     0.275   0.0% |
  Multipole moments:                         0.002     0.002   0.0% |
  Pseudo density:                            0.048     0.048   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               49851.722   229.379   0.5% |
  Apply hamiltonian:                        24.668    24.668   0.0% |
  Density:                                   6.086     0.000   0.0% |
   Atomic density matrices:                  0.257     0.257   0.0% |
   Mix:                                      4.872     4.872   0.0% |
   Multipole moments:                        0.180     0.180   0.0% |
   Pseudo density:                           0.776     0.775   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                   3331.957  3331.957   6.7% |--|
  Hamiltonian:                              99.734     0.160   0.0% |
   Atomic:                                   0.004     0.004   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.021     0.021   0.0% |
   Communicate:                              2.404     2.404   0.0% |
   Hartree integrate/restrict:               3.303     3.303   0.0% |
   New Kinetic Energy:                       9.719     9.719   0.0% |
   Poisson:                                 16.782     0.792   0.0% |
    Communicate from 1D:                     2.630     2.630   0.0% |
    Communicate from 2D:                     2.501     2.501   0.0% |
    Communicate to 1D:                       2.508     2.508   0.0% |
    Communicate to 2D:                       3.019     3.019   0.0% |
    FFT 1D:                                  1.943     1.943   0.0% |
    FFT 2D:                                  3.389     3.389   0.0% |
   XC 3D grid:                              66.962    66.962   0.1% |
   vbar:                                     0.379     0.379   0.0% |
  Inner loop:                            45990.388   808.962   1.6% ||
   Energy and gradients:                  8567.254   132.833   0.3% |
    Unitary gradients:                     475.558   475.558   1.0% |
    e/g grid calculations:                7958.863   281.511   0.6% |
     Apply hamiltonian:                   7677.353  7677.353  15.4% |-----|
   Unitary matrix:                           4.245     4.245   0.0% |
   Update Kohn-Sham energy:              36609.927     6.774   0.0% |
    Density:                              2050.794     0.230   0.0% |
     Atomic density matrices:              256.761   256.761   0.5% |
     Mix:                                 1483.043  1483.043   3.0% ||
     Multipole moments:                     66.832    66.832   0.1% |
     Pseudo density:                       243.929   243.759   0.5% |
      Symmetrize density:                    0.170     0.170   0.0% |
    Hamiltonian:                         34552.359    39.593   0.1% |
     Atomic:                                 2.490     2.411   0.0% |
      XC Correction:                         0.079     0.079   0.0% |
     Calculate atomic Hamiltonians:          4.897     4.897   0.0% |
     Communicate:                          769.402   769.402   1.5% ||
     Hartree integrate/restrict:          1126.844  1126.844   2.3% ||
     New Kinetic Energy:                  3015.493  3015.493   6.0% |-|
     Poisson:                             5467.820   236.616   0.5% |
      Communicate from 1D:                 935.577   935.577   1.9% ||
      Communicate from 2D:                 901.121   901.121   1.8% ||
      Communicate to 1D:                   779.753   779.753   1.6% ||
      Communicate to 2D:                  1055.433  1055.433   2.1% ||
      FFT 1D:                              532.067   532.067   1.1% |
      FFT 2D:                             1027.253  1027.253   2.1% ||
     XC 3D grid:                         24020.436 24020.436  48.1% |------------------|
     vbar:                                 105.384   105.384   0.2% |
  LUMO gradient:                            98.988    25.960   0.1% |
   Apply hamiltonian:                       73.028    73.028   0.1% |
  Orthonormalize:                           70.523     0.177   0.0% |
   Orthonormalize:                           0.233     0.000   0.0% |
    calc_s_matrix:                           0.055     0.055   0.0% |
    inverse-cholesky:                        0.065     0.065   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.111     0.111   0.0% |
   calc_s_matrix:                           14.335    14.335   0.0% |
   inverse-cholesky:                        25.926    25.926   0.1% |
   projections:                              0.442     0.442   0.0% |
   rotate_psi_s:                            29.409    29.409   0.1% |
 Hamiltonian:                                5.914     0.016   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:                               0.127     0.127   0.0% |
  Hartree integrate/restrict:                0.179     0.179   0.0% |
  New Kinetic Energy:                        0.610     0.610   0.0% |
  Poisson:                                   1.058     0.037   0.0% |
   Communicate from 1D:                      0.148     0.148   0.0% |
   Communicate from 2D:                      0.132     0.132   0.0% |
   Communicate to 1D:                        0.131     0.131   0.0% |
   Communicate to 2D:                        0.207     0.207   0.0% |
   FFT 1D:                                   0.103     0.103   0.0% |
   FFT 2D:                                   0.300     0.300   0.0% |
  XC 3D grid:                                3.913     3.913   0.0% |
  vbar:                                      0.011     0.011   0.0% |
 Inner loop:                                 7.189     0.389   0.0% |
  Energy and gradients:                      1.279     0.014   0.0% |
   Unitary gradients:                        0.066     0.066   0.0% |
   e/g grid calculations:                    1.198     0.059   0.0% |
    Apply hamiltonian:                       1.139     1.139   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   5.521     0.001   0.0% |
   Density:                                  0.248     0.000   0.0% |
    Atomic density matrices:                 0.036     0.036   0.0% |
    Mix:                                     0.189     0.189   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.022     0.022   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              5.273     0.003   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:                             0.135     0.135   0.0% |
    Hartree integrate/restrict:              0.119     0.119   0.0% |
    New Kinetic Energy:                      0.467     0.467   0.0% |
    Poisson:                                 0.888     0.035   0.0% |
     Communicate from 1D:                    0.166     0.166   0.0% |
     Communicate from 2D:                    0.154     0.154   0.0% |
     Communicate to 1D:                      0.133     0.133   0.0% |
     Communicate to 2D:                      0.156     0.156   0.0% |
     FFT 1D:                                 0.049     0.049   0.0% |
     FFT 2D:                                 0.195     0.195   0.0% |
    XC 3D grid:                              3.648     3.648   0.0% |
    vbar:                                    0.013     0.013   0.0% |
 Orthonormalize:                             0.177     0.000   0.0% |
  Orthonormalize:                            0.177     0.000   0.0% |
   calc_s_matrix:                            0.030     0.030   0.0% |
   inverse-cholesky:                         0.059     0.059   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.087     0.087   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      18.383    18.383   0.0% |
-------------------------------------------------------------------
Total:                                             49919.872 100.0%

Memory usage: 2.18 GiB
Date: Thu Jul 20 03:09:59 2023
