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

User:   aes38@compute-63
Date:   Wed Jul 19 13:16:12 2023
Arch:   x86_64
Pid:    2184878
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/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

  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: 1927.83 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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        /     |                                                |  
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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 13:19:07   -14.935920  +0.60       c   -2.0000
iter:   2 13:21:50   -15.462899  +0.09       c   -2.0000
iter:   3 13:24:16   -15.729994  -0.68       c   -2.0000
iter:   4 13:26:41   -15.771727  -1.07       c   -2.0000
iter:   5 13:29:07   -15.805998  -0.60       c   -2.0000
iter:   6 13:31:13   -15.789851  +0.09       c   -2.0000
iter:   7 13:33:20   -15.833354  -0.87       c   -2.0000
iter:   8 13:35:45   -15.840211  -1.16       c   -2.0000
iter:   9 13:38:10   -15.838159  +0.20       c   -2.0000
iter:  10 13:40:37   -15.775490  +1.22       c   -2.0000
iter:  11 13:42:25   -15.846970  -0.71       c   -2.0000
iter:  12 13:43:53   -15.848212  -2.08       c   -2.0000
iter:  13 13:45:21   -15.847109c -0.34       c   -2.0000
iter:  14 13:47:09   -15.846988c -0.21       c   -2.0000
iter:  15 13:48:54   -15.825695  +0.72       c   -2.0000
iter:  16 13:50:21   -15.850033  -1.76       c   -2.0000
iter:  17 13:51:48   -15.850246  -2.89       c   -2.0000
iter:  18 13:53:34   -15.850271c -1.33       c   -2.0000
iter:  19 13:55:02   -15.848141c -0.27       c   -2.0000
iter:  20 13:56:29   -15.850467c -2.21       c   -2.0000
iter:  21 13:57:58   -15.850500c -3.13       c   -2.0000
iter:  22 13:59:26   -15.850509c -2.53       c   -2.0000
iter:  23 14:00:17   -15.850461c -1.81       c   -2.0000
iter:  24 14:01:06   -15.850529c -3.26       c   -2.0000
iter:  25 14:02:34   -15.850533c -3.72       c   -2.0000
iter:  26 14:04:01   -15.850527c -2.73       c   -2.0000
iter:  27 14:04:50   -15.850532c -3.15       c   -2.0000
iter:  28 14:05:38   -15.850536c -4.05       c   -2.0000
iter:  29 14:06:29   -15.850536c -4.17       c   -2.0000
iter:  30 14:07:17   -15.850535c -3.62       c   -2.0000
iter:  31 14:08:07   -15.850536c -4.14       c   -2.0000
iter:  32 14:08:57   -15.850536c -4.10       c   -2.0000
iter:  33 14:09:47   -15.850537c -4.98       c   -2.0000
iter:  34 14:10:35   -15.850537c -5.18       c   -2.0000
iter:  35 14:11:20   -15.850537c -4.22       c   -2.0000
iter:  36 14:12:03   -15.850537c -5.01       c   -2.0000
iter:  37 14:12:47   -15.850537c -5.58       c   -2.0000
iter:  38 14:13:32   -15.850537c -5.12       c   -2.0000
iter:  39 14:14:16   -15.850537c -4.64       c   -2.0000
iter:  40 14:15:01   -15.850537c -5.17       c   -2.0000
iter:  41 14:15:44   -15.850537c -5.56       c   -2.0000
iter:  42 14:16:29   -15.850537c -5.24       c   -2.0000
iter:  43 14:17:11   -15.850537c -5.47       c   -2.0000
iter:  44 14:17:51   -15.850537c -4.76       c   -2.0000
iter:  45 14:18:31   -15.850537c -5.43       c   -2.0000
iter:  46 14:19:09   -15.850537c -6.11       c   -2.0000
iter:  47 14:19:48   -15.850537c -5.71       c   -2.0000
iter:  48 14:20:27   -15.850537c -5.37       c   -2.0000
iter:  49 14:21:07   -15.850537c -5.94       c   -2.0000
iter:  50 14:21:46   -15.850537c -6.33       c   -2.0000
iter:  51 14:22:26   -15.850537c -5.85       c   -2.0000
iter:  52 14:23:04   -15.850537c -6.42       c   -2.0000
iter:  53 14:23:43   -15.850537c -6.79       c   -2.0000
iter:  54 14:24:20   -15.850537c -5.66       c   -2.0000
iter:  55 14:24:58   -15.850537c -5.91       c   -2.0000
iter:  56 14:25:34   -15.850537c -6.07       c   -2.0000
iter:  57 14:26:41   -15.850537c -4.60       c   -2.0000
iter:  58 14:27:33   -15.850536c -3.78       c   -2.0000
iter:  59 14:28:12   -15.850533c -3.02       c   -2.0000
iter:  60 14:29:05   -15.850537c -5.56       c   -2.0000
iter:  61 14:30:12   -15.850537c -4.62       c   -2.0000
iter:  62 14:30:51   -15.850537c -5.23       c   -2.0000
iter:  63 14:31:32   -15.850537c -5.48       c   -2.0000
iter:  64 14:32:39   -15.850536c -3.85       c   -2.0000
iter:  65 14:33:17   -15.850537c -4.90       c   -2.0000
iter:  66 14:34:25   -15.850511c -2.24       c   -2.0000
iter:  67 14:35:47   -15.850537c -4.67       c   -2.0000
iter:  68 14:36:26   -15.850537c -5.33       c   -2.0000
iter:  69 14:37:46   -15.850265c -1.22       c   -2.0000
iter:  70 14:39:07   -15.850537c -4.29       c   -2.0000
iter:  71 14:39:44   -15.850537c -5.53       c   -2.0000
iter:  72 14:41:05   -15.850256c -1.22       c   -2.0000
iter:  73 14:42:27   -15.850537c -4.25       c   -2.0000
iter:  74 14:43:32   -15.850537c -4.75       c   -2.0000
iter:  75 14:44:52   -15.850535c -3.27       c   -2.0000
iter:  76 14:45:30   -15.850537c -5.35       c   -2.0000
iter:  77 14:46:38   -15.850537c -4.15       c   -2.0000
iter:  78 14:47:15   -15.850537c -4.78       c   -2.0000
iter:  79 14:47:54   -15.850537c -6.38       c   -2.0000
iter:  80 14:49:14   -15.850525c -2.58       c   -2.0000
iter:  81 14:50:34   -15.850537c -4.66       c   -2.0000
iter:  82 14:51:13   -15.850537c -5.12       c   -2.0000
iter:  83 14:52:35   -15.850528c -2.73       c   -2.0000
iter:  84 14:53:56   -15.850536c -3.54       c   -2.0000
iter:  85 14:55:16   -15.850537c -5.13       c   -2.0000
iter:  86 14:55:56   -15.850537c -5.06       c   -2.0000
iter:  87 14:56:35   -15.850537c -6.11       c   -2.0000
iter:  88 14:57:54   -15.850534c -3.10       c   -2.0000
iter:  89 14:59:15   -15.850537c -5.28       c   -2.0000
iter:  90 14:59:53   -15.850537c -5.82       c   -2.0000
iter:  91 15:01:14   -15.850535c -3.42       c   -2.0000
iter:  92 15:02:35   -15.850537c -4.16       c   -2.0000
iter:  93 15:03:13   -15.850537c -6.58       c   -2.0000
iter:  94 15:04:33   -15.850521c -2.41       c   -2.0000
iter:  95 15:05:53   -15.850536c -3.85       c   -2.0000
iter:  96 15:07:14   -15.850537c -6.75       c   -2.0000
iter:  97 15:07:52   -15.850537c -6.46       c   -2.0000
iter:  98 15:08:31   -15.850537c -6.77       c   -2.0000
iter:  99 15:09:50   -15.850537c -4.83       c   -2.0000
iter: 100 15:11:09   -15.850537c -5.22       c   -2.0000
iter: 101 15:11:47   -15.850537c -4.28       c   -2.0000
iter: 102 15:12:24   -15.850537c -5.17       c   -2.0000
iter: 103 15:13:44   -15.850535c -3.48       c   -2.0000
iter: 104 15:15:04   -15.850537c -4.60       c   -2.0000
iter: 105 15:15:42   -15.850537c -5.25       c   -2.0000
iter: 106 15:17:03   -15.850525c -2.54       c   -2.0000
iter: 107 15:18:23   -15.850536c -4.00       c   -2.0000
iter: 108 15:19:56   -15.850537c -6.50       c   -2.0000
iter: 109 15:20:35   -15.850537c -6.17       c   -2.0000
iter: 110 15:21:13   -15.850537c -4.60       c   -2.0000
iter: 111 15:22:33   -15.850534c -3.26       c   -2.0000
iter: 112 15:23:54   -15.850537c -4.47       c   -2.0000
iter: 113 15:25:14   -15.850537c -4.20       c   -2.0000
iter: 114 15:25:53   -15.850537c -5.81       c   -2.0000
iter: 115 15:26:30   -15.850537c -6.33       c   -2.0000
iter: 116 15:27:08   -15.850537c -5.19       c   -2.0000
iter: 117 15:28:23   -15.850537c -4.46       c   -2.0000
iter: 118 15:28:55   -15.850537c -4.93       c   -2.0000
iter: 119 15:30:03   -15.850536c -3.71       c   -2.0000
iter: 120 15:30:58   -15.850531c -2.83       c   -2.0000
iter: 121 15:31:54   -15.850537c -4.50       c   -2.0000
iter: 122 15:32:27   -15.850537c -4.84       c   -2.0000
iter: 123 15:33:35   -15.850528c -2.72       c   -2.0000
iter: 124 15:34:43   -15.850537c -4.74       c   -2.0000
iter: 125 15:35:51   -15.850537c -4.57       c   -2.0000
iter: 126 15:36:23   -15.850537c -5.12       c   -2.0000
iter: 127 15:37:32   -15.850537c -5.13       c   -2.0000
iter: 128 15:38:04   -15.850537c -5.18       c   -2.0000
iter: 129 15:38:37   -15.850537c -5.49       c   -2.0000
iter: 130 15:39:09   -15.850537c -4.64       c   -2.0000
iter: 131 15:40:17   -15.850534c -3.20       c   -2.0000
iter: 132 15:41:26   -15.850537c -4.55       c   -2.0000
iter: 133 15:42:10   -15.850522c -2.45       c   -2.0000
iter: 134 15:43:05   -15.850537c -5.80       c   -2.0000
iter: 135 15:43:37   -15.850537c -5.97       c   -2.0000
iter: 136 15:44:45   -15.850536c -3.54       c   -2.0000
iter: 137 15:45:52   -15.850537c -4.65       c   -2.0000
iter: 138 15:46:24   -15.850537c -4.46       c   -2.0000
iter: 139 15:47:32   -15.850537c -4.55       c   -2.0000
iter: 140 15:48:04   -15.850537c -4.30       c   -2.0000
iter: 141 15:48:48   -15.850537c -5.00       c   -2.0000
iter: 142 15:49:44   -15.850532c -2.91       c   -2.0000
iter: 143 15:50:17   -15.850537c -5.05       c   -2.0000
iter: 144 15:50:49   -15.850537c -5.99       c   -2.0000
iter: 145 15:51:45   -15.850537c -4.12       c   -2.0000
iter: 146 15:52:18   -15.850537c -4.88       c   -2.0000
iter: 147 15:53:02   -15.850537c -4.99       c   -2.0000
iter: 148 15:54:10   -15.850537c -4.60       c   -2.0000
iter: 149 15:54:41   -15.850537c -4.42       c   -2.0000
iter: 150 15:55:14   -15.850537c -7.38       c   -2.0000
iter: 151 15:55:46   -15.850537c -8.60c      c   -2.0000

Occupied states converged after 382 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:55:55  -15.736940     3.3e+00
iter:   2  15:56:07  -15.792272     2.3e+00
iter:   3  15:56:20  -15.890417     4.4e+00
iter:   4  15:56:34  -15.911552     5.1e+00
iter:   5  15:56:47  -15.912370     2.2e+00
iter:   6  15:57:00  -15.899689     4.0e+00
iter:   7  15:57:13  -15.876103     3.9e+00
iter:   8  15:57:26  -15.900884     1.4e+00
iter:   9  15:57:39  -15.920581     8.1e-01
iter:  10  15:57:52  -15.930253     1.2e+01
iter:  11  15:58:02  -15.938819     2.6e+00
iter:  12  15:58:12  -15.941181     3.6e-01
iter:  13  15:58:22  -15.941995     6.4e-01
iter:  14  15:58:33  -15.932886     3.6e+00
iter:  15  15:58:45  -15.935522     1.5e+00
iter:  16  15:58:55  -15.939854     1.6e+00
iter:  17  15:59:05  -15.940359     3.9e-01
iter:  18  15:59:16  -15.919369     6.4e+00
iter:  19  15:59:27  -15.925103     1.8e+00
iter:  20  15:59:37  -15.934681     1.1e+00
iter:  21  15:59:48  -15.939340     4.2e+00
iter:  22  15:59:58  -15.939954     2.9e-01
iter:  23  16:00:06  -15.941045     5.3e-02
iter:  24  16:00:17  -15.941298     3.8e-01
iter:  25  16:00:28  -15.938690     5.0e+00
iter:  26  16:00:38  -15.941567     2.3e-01
iter:  27  16:00:48  -15.941872     2.4e-02
iter:  28  16:00:58  -15.941205     3.6e-01
iter:  29  16:01:10  -15.939593     1.1e+00
iter:  30  16:01:19  -15.931718     2.0e+01
iter:  31  16:01:30  -15.939929     9.8e-01
iter:  32  16:01:39  -15.941129     9.5e-02
iter:  33  16:01:50  -15.941250     2.0e-01
iter:  34  16:02:01  -15.940742     3.8e-01
iter:  35  16:02:11  -15.938193     6.4e+00
iter:  36  16:02:20  -15.941215     1.7e-01
iter:  37  16:02:31  -15.941409     3.7e-02
iter:  38  16:02:41  -15.941523     1.5e-02
iter:  39  16:02:51  -15.941324     7.6e-02
iter:  40  16:03:02  -15.940451     1.9e+00
iter:  41  16:03:08  -15.941341     6.1e-02
iter:  42  16:03:19  -15.941445     1.6e-02
iter:  43  16:03:30  -15.941306     9.9e-02
iter:  44  16:03:42  -15.941125     4.4e-02
iter:  45  16:03:53  -15.940560     3.3e-01
iter:  46  16:04:01  -15.940995     2.5e-02
iter:  47  16:04:11  -15.941169     7.3e-02
iter:  48  16:04:23  -15.941224     4.0e-02
iter:  49  16:04:34  -15.940517     9.3e-01
iter:  50  16:04:45  -15.941111     8.9e-02
iter:  51  16:04:54  -15.941327     6.3e-02
iter:  52  16:05:05  -15.941291     5.0e-02
iter:  53  16:05:16  -15.940082     2.3e+00
iter:  54  16:05:26  -15.940883     1.4e-01
iter:  55  16:05:37  -15.941041     2.1e-02
iter:  56  16:05:47  -15.941037     5.8e-02
iter:  57  16:05:57  -15.940959     3.6e-01
iter:  58  16:06:08  -15.941058     5.4e-02
iter:  59  16:06:20  -15.941115     9.9e-03
iter:  60  16:06:31  -15.941139     3.2e-02
iter:  61  16:06:42  -15.941180     1.8e-01
iter:  62  16:06:52  -15.941182     1.0e-01
iter:  63  16:07:02  -15.941226     1.2e-02
iter:  64  16:07:13  -15.941229     2.0e-02
iter:  65  16:07:23  -15.941176     2.4e-02
iter:  66  16:07:34  -15.940965     3.8e-01
iter:  67  16:07:46  -15.941041     1.1e-02
iter:  68  16:07:57  -15.941054     1.8e-02
iter:  69  16:08:07  -15.941020     3.9e-02
iter:  70  16:08:18  -15.941025     1.4e-01
iter:  71  16:08:29  -15.941105     5.1e-02
iter:  72  16:08:41  -15.941166     1.1e-02
iter:  73  16:08:53  -15.941183     2.8e-02
iter:  74  16:09:04  -15.941202     3.2e-02
iter:  75  16:09:13  -15.941019     3.8e-01
iter:  76  16:09:22  -15.941154     8.6e-03
iter:  77  16:09:33  -15.941157     2.6e-03
iter:  78  16:09:43  -15.941079     2.6e-02
iter:  79  16:09:53  -15.940920     2.3e-01
iter:  80  16:10:02  -15.940888     9.1e-02
iter:  81  16:10:12  -15.940769     3.6e-02
iter:  82  16:10:23  -15.940577     2.8e-01
iter:  83  16:10:35  -15.940694     2.0e-01
iter:  84  16:10:46  -15.940861     1.1e-01
iter:  85  16:10:55  -15.940908     1.1e-01
iter:  86  16:11:05  -15.940537     2.3e-01
iter:  87  16:11:14  -15.939071     8.1e-01
iter:  88  16:11:25  -15.936876     5.2e-01
iter:  89  16:11:35  -15.936584     1.0e+00
iter:  90  16:11:44  -15.936328     4.2e-01
iter:  91  16:11:54  -15.935949     2.5e+00
iter:  92  16:12:05  -15.934682     1.4e+00
iter:  93  16:12:15  -15.935483     4.9e-01
iter:  94  16:12:26  -15.936781     1.6e-01
iter:  95  16:12:37  -15.938189     6.0e-01
iter:  96  16:12:47  -15.938308     2.9e+00
iter:  97  16:12:58  -15.939337     9.7e-02
iter:  98  16:13:08  -15.939208     2.8e-01
iter:  99  16:13:18  -15.938904     4.9e-01
iter: 100  16:13:29  -15.938452     5.9e-01

LUMO did not converged after 100 iterations

Converged after 151 iterations.

Dipole moment: (0.000018, 0.000000, 0.522458) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.478188)
   1 C  ( 0.000000,  0.000000, -0.068312)
   2 H  ( 0.000000,  0.000000, -0.078997)
   3 H  ( 0.000000,  0.000000, -0.078997)

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

Kinetic:        +19.685450
Potential:      -22.074664
External:        +0.000000
XC:             -13.833164
Entropy (-ST):   +0.000000
Local:           +0.371841
SIC:             +0.000000
--------------------------
Free energy:    -15.850537
Extrapolated:   -15.850537

Spin contamination: 0.027185 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.12506    1.00000    -31.95217    1.00000
    1    -18.75671    1.00000    -19.53823    1.00000
    2    -15.37836    1.00000    -16.61917    1.00000
    3    -15.08034    1.00000    -15.69553    1.00000
    4    -14.12454    1.00000    -14.51602    1.00000
    5     -9.62395    0.00000    -11.64839    1.00000
    6     -6.00377    0.00000     -2.15061    1.00000
    7     -0.99526    0.00000     -6.32533    0.00000
    8     -0.37781    0.00000     -1.21882    0.00000
    9      0.03735    0.00000     -1.14966    0.00000
   10      0.15322    0.00000     -0.65226    0.00000
   11      0.40648    0.00000     -0.31179    0.00000
   12      0.57835    0.00000      0.02461    0.00000
   13      0.65531    0.00000      0.04583    0.00000
   14      0.71289    0.00000      0.10350    0.00000
   15      0.71722    0.00000      0.13547    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.631     1.631   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                22.159     0.031   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:                                0.547     0.547   0.0% |
 Hartree integrate/restrict:                 0.845     0.845   0.0% |
 Poisson:                                    4.138     0.209   0.0% |
  Communicate from 1D:                       0.705     0.705   0.0% |
  Communicate from 2D:                       0.491     0.491   0.0% |
  Communicate to 1D:                         0.652     0.652   0.0% |
  Communicate to 2D:                         0.784     0.784   0.0% |
  FFT 1D:                                    0.459     0.459   0.0% |
  FFT 2D:                                    0.839     0.839   0.0% |
 XC 3D grid:                                16.511    16.511   0.2% |
 vbar:                                       0.086     0.086   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               10771.572    20.992   0.2% |
 Apply hamiltonian:                          9.554     9.554   0.1% |
 Density:                                    0.641     0.000   0.0% |
  Atomic density matrices:                   0.058     0.058   0.0% |
  Mix:                                       0.486     0.486   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.097     0.097   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               10719.344   228.832   2.1% ||
  Apply hamiltonian:                         8.610     8.610   0.1% |
  Density:                                   2.372     0.000   0.0% |
   Atomic density matrices:                  0.120     0.120   0.0% |
   Mix:                                      1.751     1.751   0.0% |
   Multipole moments:                        0.142     0.142   0.0% |
   Pseudo density:                           0.359     0.359   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   4330.133  4330.133  40.0% |---------------|
  Hamiltonian:                              33.736     0.032   0.0% |
   Atomic:                                   0.001     0.001   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.002     0.002   0.0% |
   Communicate:                              0.855     0.855   0.0% |
   Hartree integrate/restrict:               1.064     1.064   0.0% |
   New Kinetic Energy:                       3.438     3.438   0.0% |
   Poisson:                                  5.688     0.243   0.0% |
    Communicate from 1D:                     0.927     0.927   0.0% |
    Communicate from 2D:                     0.796     0.796   0.0% |
    Communicate to 1D:                       0.924     0.924   0.0% |
    Communicate to 2D:                       0.908     0.908   0.0% |
    FFT 1D:                                  0.632     0.632   0.0% |
    FFT 2D:                                  1.257     1.257   0.0% |
   XC 3D grid:                              22.557    22.557   0.2% |
   vbar:                                     0.100     0.100   0.0% |
  Inner loop:                             5899.297   179.796   1.7% ||
   Energy and gradients:                  1176.055    14.125   0.1% |
    Unitary gradients:                      62.182    62.182   0.6% |
    e/g grid calculations:                1099.748    32.593   0.3% |
     Apply hamiltonian:                   1067.155  1067.155   9.9% |---|
   Unitary matrix:                           0.486     0.486   0.0% |
   Update Kohn-Sham energy:               4542.959     0.944   0.0% |
    Density:                               265.304     0.056   0.0% |
     Atomic density matrices:               37.860    37.860   0.3% |
     Mix:                                  185.394   185.394   1.7% ||
     Multipole moments:                     10.069    10.069   0.1% |
     Pseudo density:                        31.925    31.916   0.3% |
      Symmetrize density:                    0.009     0.009   0.0% |
    Hamiltonian:                          4276.712     3.274   0.0% |
     Atomic:                                 0.362     0.360   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.717     0.717   0.0% |
     Communicate:                           95.947    95.947   0.9% |
     Hartree integrate/restrict:           132.961   132.961   1.2% |
     New Kinetic Energy:                   413.040   413.040   3.8% |-|
     Poisson:                              671.008    28.187   0.3% |
      Communicate from 1D:                 106.303   106.303   1.0% |
      Communicate from 2D:                  99.612    99.612   0.9% |
      Communicate to 1D:                    96.987    96.987   0.9% |
      Communicate to 2D:                   121.488   121.488   1.1% |
      FFT 1D:                               75.333    75.333   0.7% |
      FFT 2D:                              143.099   143.099   1.3% ||
     XC 3D grid:                          2946.549  2946.549  27.2% |----------|
     vbar:                                  12.854    12.854   0.1% |
  LUMO gradient:                           144.356    32.131   0.3% |
   Apply hamiltonian:                      112.224   112.224   1.0% |
  Orthonormalize:                           72.009     0.137   0.0% |
   Orthonormalize:                           0.438     0.000   0.0% |
    calc_s_matrix:                           0.088     0.088   0.0% |
    inverse-cholesky:                        0.189     0.189   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.160     0.160   0.0% |
   calc_s_matrix:                           17.140    17.140   0.2% |
   inverse-cholesky:                        24.929    24.929   0.2% |
   projections:                              0.519     0.519   0.0% |
   rotate_psi_s:                            28.846    28.846   0.3% |
 Hamiltonian:                               11.061     0.003   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.022     0.022   0.0% |
  Communicate:                               0.259     0.259   0.0% |
  Hartree integrate/restrict:                0.349     0.349   0.0% |
  New Kinetic Energy:                        1.171     1.171   0.0% |
  Poisson:                                   1.929     0.063   0.0% |
   Communicate from 1D:                      0.328     0.328   0.0% |
   Communicate from 2D:                      0.228     0.228   0.0% |
   Communicate to 1D:                        0.281     0.281   0.0% |
   Communicate to 2D:                        0.325     0.325   0.0% |
   FFT 1D:                                   0.268     0.268   0.0% |
   FFT 2D:                                   0.435     0.435   0.0% |
  XC 3D grid:                                7.279     7.279   0.1% |
  vbar:                                      0.049     0.049   0.0% |
 Inner loop:                                 9.613     0.576   0.0% |
  Energy and gradients:                      1.997     0.038   0.0% |
   Unitary gradients:                        0.065     0.065   0.0% |
   e/g grid calculations:                    1.893     0.043   0.0% |
    Apply hamiltonian:                       1.850     1.850   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   7.040     0.001   0.0% |
   Density:                                  0.406     0.000   0.0% |
    Atomic density matrices:                 0.051     0.051   0.0% |
    Mix:                                     0.261     0.261   0.0% |
    Multipole moments:                       0.023     0.023   0.0% |
    Pseudo density:                          0.071     0.071   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              6.633     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:                             0.128     0.128   0.0% |
    Hartree integrate/restrict:              0.228     0.228   0.0% |
    New Kinetic Energy:                      0.624     0.624   0.0% |
    Poisson:                                 1.039     0.018   0.0% |
     Communicate from 1D:                    0.170     0.170   0.0% |
     Communicate from 2D:                    0.139     0.139   0.0% |
     Communicate to 1D:                      0.173     0.173   0.0% |
     Communicate to 2D:                      0.183     0.183   0.0% |
     FFT 1D:                                 0.108     0.108   0.0% |
     FFT 2D:                                 0.249     0.249   0.0% |
    XC 3D grid:                              4.581     4.581   0.0% |
    vbar:                                    0.029     0.029   0.0% |
 Orthonormalize:                             0.367     0.000   0.0% |
  Orthonormalize:                            0.367     0.000   0.0% |
   calc_s_matrix:                            0.086     0.086   0.0% |
   inverse-cholesky:                         0.109     0.109   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.171     0.171   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      31.193    31.193   0.3% |
-------------------------------------------------------------------
Total:                                             10826.558 100.0%

Memory usage: 2.19 GiB
Date: Wed Jul 19 16:13:44 2023
