
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
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User:   aes38@compute-63
Date:   Wed Jul 19 02:45:15 2023
Arch:   x86_64
Pid:    2169984
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: 1629.16 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 02:49:35    -3.176246  +1.35       c   -0.0000
iter:   2 02:52:56    -4.788739  +0.66       c   +0.0000
iter:   3 02:56:18    -5.269452  -0.10       c   -0.0000
iter:   4 02:59:02    -5.362159  -0.54       c   -0.0000
iter:   5 03:02:06    -5.475941  -0.06       c   -0.0000
iter:   6 03:04:53    -5.328576  +1.76       c   -0.0000
iter:   7 03:12:35    -4.268969  +2.50       c   +0.0000
iter:   8 03:16:46    -5.603487  +0.96       c   -0.0000
iter:   9 03:20:41    -5.523747  +1.49       c   -0.0000
iter:  10 03:24:50    -5.660269  -0.65       c   -0.0000
iter:  11 03:27:46    -5.658465  +0.25       c   -0.0000
iter:  12 03:29:52    -5.662318c +0.19       c   -0.0000
iter:  13 03:32:16    -5.582705  +1.37       c   -0.0000
iter:  14 03:35:32    -5.670553  -0.25       c   -0.0000
iter:  15 03:37:55    -5.673132  -1.21       c   +0.0000
iter:  16 03:40:51    -5.673966c -1.04       c   -0.0000
iter:  17 03:43:47    -5.670777c +0.06       c   -0.0000
iter:  18 03:46:43    -5.674499c -1.26       c   -0.0000
iter:  19 03:49:40    -5.674761c -1.72       c   -0.0000
iter:  20 03:51:44    -5.674766c -1.54       c   +0.0000
iter:  21 03:54:34    -5.672009c -0.12       c   +0.0000
iter:  22 03:57:08    -5.674862c -1.67       c   +0.0000
iter:  23 03:58:44    -5.674963c -3.09       c   -0.0000
iter:  24 04:00:07    -5.674952c -2.14       c   -0.0000
iter:  25 04:01:29    -5.674922c -1.61       c   +0.0000
iter:  26 04:02:51    -5.674915c -1.56       c   +0.0000
iter:  27 04:03:59    -5.674992c -3.74       c   +0.0000
iter:  28 04:04:37    -5.674993c -4.86       c   +0.0000
iter:  29 04:05:14    -5.674992c -3.26       c   +0.0000
iter:  30 04:06:21    -5.674982c -2.48       c   +0.0000
iter:  31 04:07:43    -5.674994c -3.82       c   +0.0000
iter:  32 04:08:21    -5.674994c -5.19       c   +0.0000
iter:  33 04:08:59    -5.674994c -4.31       c   +0.0000
iter:  34 04:09:38    -5.674994c -4.21       c   +0.0000
iter:  35 04:10:45    -5.674991c -2.92       c   -0.0000
iter:  36 04:12:07    -5.674994c -4.43       c   +0.0000
iter:  37 04:12:44    -5.674994c -4.94       c   +0.0000
iter:  38 04:13:22    -5.674995c -4.84       c   +0.0000
iter:  39 04:14:30    -5.674994c -4.12       c   +0.0000
iter:  40 04:15:37    -5.674995c -5.53       c   +0.0000
iter:  41 04:16:16    -5.674995c -6.41       c   +0.0000
iter:  42 04:16:54    -5.674995c -5.76       c   +0.0000
iter:  43 04:17:32    -5.674994c -4.02       c   +0.0000
iter:  44 04:18:10    -5.674995c -5.43       c   +0.0000
iter:  45 04:18:48    -5.674995c -7.37       c   +0.0000
iter:  46 04:19:25    -5.674995c -5.54       c   +0.0000
iter:  47 04:20:04    -5.674995c -5.25       c   +0.0000
iter:  48 04:20:41    -5.674995c -5.14       c   +0.0000
iter:  49 04:21:13    -5.674995c -5.25       c   +0.0000
iter:  50 04:21:46    -5.674995c -6.48       c   +0.0000
iter:  51 04:22:19    -5.674995c -6.50       c   +0.0000
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iter:  57 04:26:28    -5.674995c -5.65       c   +0.0000
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iter:  59 04:28:24    -5.674995c -5.55       c   +0.0000
iter:  60 04:28:57    -5.674995c -5.41       c   +0.0000
iter:  61 04:29:29    -5.674995c -4.97       c   +0.0000
iter:  62 04:30:28    -5.674994c -4.62       c   +0.0000
iter:  63 04:31:02    -5.674994c -4.59       c   +0.0000
iter:  64 04:32:12    -5.674994c -4.52       c   +0.0000
iter:  65 04:32:44    -5.674995c -5.97       c   +0.0000
iter:  66 04:33:19    -5.674995c -5.60       c   +0.0000
iter:  67 04:33:51    -5.674995c -5.11       c   +0.0000
iter:  68 04:34:49    -5.674994c -4.62       c   +0.0000
iter:  69 04:35:48    -5.674995c -5.25       c   +0.0000
iter:  70 04:36:21    -5.674995c -4.96       c   +0.0000
iter:  71 04:36:53    -5.674995c -5.50       c   +0.0000
iter:  72 04:37:50    -5.674994c -4.41       c   +0.0000
iter:  73 04:38:49    -5.674995c -5.58       c   +0.0000
iter:  74 04:39:22    -5.674995c -5.06       c   +0.0000
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iter:  76 04:41:21    -5.674993c -3.55       c   +0.0000
iter:  77 04:42:53    -5.674995c -5.18       c   +0.0000
iter:  78 04:43:53    -5.674995c -4.73       c   +0.0000
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iter:  80 04:45:23    -5.674995c -6.01       c   +0.0000
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iter:  93 04:55:40    -5.674993c -3.40       c   +0.0000
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iter:  95 04:58:26    -5.674994c -3.98       c   -0.0000
iter:  96 04:59:24    -5.674995c -5.77       c   -0.0000
iter:  97 04:59:56    -5.674995c -6.81       c   -0.0000
iter:  98 05:00:29    -5.674995c -5.82       c   -0.0000
iter:  99 05:01:30    -5.674994c -4.67       c   -0.0000
iter: 100 05:02:28    -5.674995c -5.44       c   +0.0000
iter: 101 05:03:00    -5.674995c -5.21       c   +0.0000
iter: 102 05:03:59    -5.674995c -5.66       c   -0.0000
iter: 103 05:04:32    -5.674995c -6.02       c   -0.0000
iter: 104 05:05:06    -5.674995c -6.05       c   +0.0000
iter: 105 05:06:04    -5.674995c -5.45       c   -0.0000
iter: 106 05:06:36    -5.674995c -5.87       c   -0.0000
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iter: 112 05:10:44    -5.674994c -4.25       c   +0.0000
iter: 113 05:11:17    -5.674995c -5.20       c   +0.0000
iter: 114 05:11:49    -5.674995c -5.78       c   +0.0000
iter: 115 05:12:23    -5.674995c -5.29       c   +0.0000
iter: 116 05:13:20    -5.674995c -4.91       c   +0.0000
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iter: 118 05:14:51    -5.674995c -5.05       c   -0.0000
iter: 119 05:15:22    -5.674995c -6.32       c   -0.0000
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iter: 123 05:18:00    -5.674995c -6.15       c   +0.0000
iter: 124 05:18:58    -5.674995c -5.23       c   -0.0000
iter: 125 05:19:31    -5.674995c -5.11       c   +0.0000
iter: 126 05:20:30    -5.674995c -5.21       c   -0.0000
iter: 127 05:21:27    -5.674994c -4.00       c   -0.0000
iter: 128 05:21:58    -5.674994c -4.05       c   -0.0000
iter: 129 05:22:31    -5.674995c -5.37       c   -0.0000
iter: 130 05:23:03    -5.674995c -6.46       c   -0.0000
iter: 131 05:24:15    -5.674994c -4.23       c   -0.0000
iter: 132 05:25:26    -5.674995c -5.13       c   -0.0000
iter: 133 05:26:24    -5.674994c -3.88       c   +0.0000
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iter: 135 05:27:28    -5.674995c -6.28       c   +0.0000
iter: 136 05:28:01    -5.674995c -5.79       c   +0.0000
iter: 137 05:28:58    -5.674995c -5.13       c   -0.0000
iter: 138 05:29:32    -5.674995c -5.77       c   +0.0000
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iter: 141 05:32:11    -5.674995c -5.06       c   -0.0000
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iter: 144 05:35:07    -5.674994c -4.11       c   -0.0000
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iter: 204 06:34:26    -5.674995c -5.37       c   -0.0000
iter: 205 06:36:02    -5.674989c -3.24       c   -0.0000
iter: 206 06:37:38    -5.674995c -5.79       c   -0.0000
iter: 207 06:38:15    -5.674995c -5.97       c   -0.0000
iter: 208 06:39:51    -5.674993c -3.99       c   -0.0000
iter: 209 06:41:25    -5.674995c -6.16       c   -0.0000
iter: 210 06:41:54    -5.674995c -5.95       c   -0.0000
iter: 211 06:43:29    -5.674988c -3.74       c   -0.0000
iter: 212 06:45:02    -5.674995c -6.22       c   -0.0000
iter: 213 06:45:31    -5.674995c -5.83       c   -0.0000
iter: 214 06:47:09    -5.674988c -3.56       c   -0.0000
iter: 215 06:48:55    -5.674995c -6.08       c   -0.0000
iter: 216 06:49:33    -5.674995c -6.06       c   -0.0000
iter: 217 06:50:20    -5.674994c -4.59       c   -0.0000
iter: 218 06:50:58    -5.674995c -5.06       c   -0.0000
iter: 219 06:51:36    -5.674995c -6.65       c   -0.0000
iter: 220 06:52:13    -5.674994c -4.17       c   -0.0000
iter: 221 06:52:35    -5.674994c -5.99       c   -0.0000
iter: 222 06:53:19    -5.674995c -4.82       c   -0.0000
iter: 223 06:53:40    -5.674995c -5.03       c   -0.0000
iter: 224 06:54:19    -5.674995c -4.82       c   -0.0000
iter: 225 06:54:56    -5.674995c -5.23       c   -0.0000
iter: 226 06:55:18    -5.674995c -5.69       c   -0.0000
iter: 227 06:55:40    -5.674995c -5.53       c   -0.0000
iter: 228 06:57:30    -5.674787c -1.53       c   -0.0000
iter: 229 06:59:24    -5.674995c -4.84       c   -0.0000
iter: 230 06:59:46    -5.674995c -5.58       c   -0.0000
iter: 231 07:00:30    -5.674994c -4.43       c   -0.0000
iter: 232 07:01:13    -5.674995c -7.63c      c   -0.0000

Occupied states converged after 840 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  07:01:20  -13.555452     4.9e+00
iter:   2  07:01:29  -13.649122     3.7e+00
iter:   3  07:01:41  -13.897037     6.1e+00
iter:   4  07:01:50  -13.965232     1.0e+01
iter:   5  07:01:56  -14.048772     1.7e+00
iter:   6  07:02:05  -14.058157     1.0e+00
iter:   7  07:02:15  -14.030963     1.8e+00
iter:   8  07:02:26  -13.998264     1.9e+00
iter:   9  07:02:36  -13.980635     2.1e+00
iter:  10  07:02:45  -14.000898     1.5e+00
iter:  11  07:02:56  -14.041752     3.4e+00
iter:  12  07:03:05  -14.077474     2.3e+00
iter:  13  07:03:15  -14.091876     9.8e-01
iter:  14  07:03:26  -14.099091     6.8e-01
iter:  15  07:03:35  -14.103592     5.0e-01
iter:  16  07:03:45  -14.108930     1.3e-01
iter:  17  07:03:56  -14.111024     2.5e-01
iter:  18  07:04:07  -14.111267     1.1e-01
iter:  19  07:04:18  -14.111060     2.1e-01
iter:  20  07:04:27  -14.109771     1.7e-01
iter:  21  07:04:37  -14.107107     1.8e-01
iter:  22  07:04:48  -14.108194     1.9e-01
iter:  23  07:04:58  -14.109674     2.4e-01
iter:  24  07:05:07  -14.109978     2.0e-01
iter:  25  07:05:18  -14.109962     6.8e-01
iter:  26  07:05:28  -14.110985     1.4e-01
iter:  27  07:05:39  -14.111242     7.9e-02
iter:  28  07:05:50  -14.111473     3.8e-02
iter:  29  07:06:02  -14.111589     5.6e-02
iter:  30  07:06:14  -14.111117     1.8e-01
iter:  31  07:06:25  -14.111119     9.9e-02
iter:  32  07:06:34  -14.110440     1.7e-01
iter:  33  07:06:45  -14.111021     5.3e-02
iter:  34  07:06:56  -14.111175     2.9e-02
iter:  35  07:07:07  -14.111282     2.6e-02
iter:  36  07:07:18  -14.111220     4.2e-02
iter:  37  07:07:28  -14.111203     2.7e-02
iter:  38  07:07:40  -14.110789     5.3e-02
iter:  39  07:07:51  -14.110970     3.0e-02
iter:  40  07:08:01  -14.111135     2.1e-02
iter:  41  07:08:13  -14.111109     4.9e-02
iter:  42  07:08:22  -14.110862     8.8e-02
iter:  43  07:08:32  -14.110360     1.8e-01
iter:  44  07:08:42  -14.110604     1.2e-01
iter:  45  07:08:54  -14.111148     5.7e-02
iter:  46  07:09:03  -14.111420     2.0e-02
iter:  47  07:09:13  -14.110956     4.8e-02
iter:  48  07:09:24  -14.108960     2.0e-01
iter:  49  07:09:34  -14.108911     1.7e-01
iter:  50  07:09:46  -14.109365     1.1e-01
iter:  51  07:09:57  -14.108386     1.4e-01
iter:  52  07:10:05  -14.106351     2.3e-01
iter:  53  07:10:15  -14.103823     5.2e-01
iter:  54  07:10:25  -14.105105     3.5e-01
iter:  55  07:10:36  -14.107484     1.8e-01
iter:  56  07:10:46  -14.108415     1.2e-01
iter:  57  07:10:56  -14.107241     1.1e-01
iter:  58  07:11:07  -14.105716     1.8e-01
iter:  59  07:11:17  -14.107317     9.2e-02
iter:  60  07:11:27  -14.107903     4.3e-02
iter:  61  07:11:36  -14.106861     6.2e-02
iter:  62  07:11:45  -14.106414     5.2e-02
iter:  63  07:11:55  -14.106119     2.5e-02
iter:  64  07:12:06  -14.105999     1.6e-02
iter:  65  07:12:17  -14.106229     1.3e-02
iter:  66  07:12:28  -14.106364     3.0e-02
iter:  67  07:12:38  -14.106517     4.1e-02
iter:  68  07:12:49  -14.106667     3.5e-02
iter:  69  07:12:58  -14.106604     5.1e-02
iter:  70  07:13:08  -14.105791     1.6e-01
iter:  71  07:13:18  -14.106075     1.3e-01
iter:  72  07:13:29  -14.105922     1.0e-01
iter:  73  07:13:39  -14.105573     6.8e-02
iter:  74  07:13:50  -14.105961     3.7e-02
iter:  75  07:14:00  -14.106212     3.9e-02
iter:  76  07:14:10  -14.106135     4.2e-02
iter:  77  07:14:22  -14.105542     3.4e-02
iter:  78  07:14:32  -14.105116     4.3e-02
iter:  79  07:14:41  -14.105218     4.3e-02
iter:  80  07:14:52  -14.105077     6.1e-02
iter:  81  07:15:03  -14.105142     1.5e-02
iter:  82  07:15:13  -14.104783     3.2e-02
iter:  83  07:15:24  -14.104823     2.5e-02
iter:  84  07:15:34  -14.104850     1.7e-02
iter:  85  07:15:44  -14.104750     1.6e-02
iter:  86  07:15:56  -14.104609     2.2e-02
iter:  87  07:16:08  -14.104578     2.1e-02
iter:  88  07:16:19  -14.104591     1.5e-02
iter:  89  07:16:30  -14.104482     1.8e-02
iter:  90  07:16:41  -14.104396     1.1e-02
iter:  91  07:16:51  -14.103961     3.4e-02
iter:  92  07:17:02  -14.104127     1.8e-02
iter:  93  07:17:12  -14.104171     1.2e-02
iter:  94  07:17:22  -14.104109     6.8e-03
iter:  95  07:17:33  -14.103958     8.0e-03
iter:  96  07:17:42  -14.103777     1.2e-02
iter:  97  07:17:49  -14.103783     6.2e-03
iter:  98  07:17:59  -14.103659     1.3e-02
iter:  99  07:18:10  -14.103645     9.3e-03
iter: 100  07:18:19  -14.103662     5.5e-03

LUMO did not converged after 100 iterations

Converged after 232 iterations.

Dipole moment: (0.000060, 0.000212, 0.349343) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.587031)
   1 H  ( 0.000000,  0.000000,  0.020596)
   2 H  ( 0.000000,  0.000000,  0.020598)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +16.813186
Potential:      -14.432820
External:        +0.000000
XC:              -8.393094
Entropy (-ST):   +0.000000
Local:           +0.337734
SIC:             +0.000000
--------------------------
Free energy:     -5.674995
Extrapolated:    -5.674995

Spin contamination: 0.952890 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.79052    1.00000    -32.21906    1.00000
    1    -18.48433    1.00000    -18.62754    1.00000
    2    -14.74862    1.00000    -15.47723    1.00000
    3     -1.80216    1.00000    -15.32684    1.00000
    4    -11.77603    0.00000     -2.45397    0.00000
    5     -3.27009    0.00000     -0.23835    0.00000
    6     -0.53373    0.00000      0.11583    0.00000
    7     -0.52680    0.00000      0.18218    0.00000
    8     -0.26321    0.00000      0.45737    0.00000
    9     -0.13322    0.00000      0.58584    0.00000
   10      0.10492    0.00000      0.75271    0.00000
   11      0.18906    0.00000      0.78294    0.00000
   12      0.21682    0.00000      0.79557    0.00000
   13      0.37808    0.00000      0.81310    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.611     1.611   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                23.088     0.009   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.605     0.605   0.0% |
 Hartree integrate/restrict:                 0.929     0.929   0.0% |
 Poisson:                                    4.291     0.184   0.0% |
  Communicate from 1D:                       0.582     0.582   0.0% |
  Communicate from 2D:                       0.698     0.698   0.0% |
  Communicate to 1D:                         0.587     0.587   0.0% |
  Communicate to 2D:                         0.633     0.633   0.0% |
  FFT 1D:                                    0.440     0.440   0.0% |
  FFT 2D:                                    1.168     1.168   0.0% |
 XC 3D grid:                                17.173    17.173   0.1% |
 vbar:                                       0.079     0.079   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               16631.354    27.593   0.2% |
 Apply hamiltonian:                          9.355     9.355   0.1% |
 Density:                                    0.803     0.000   0.0% |
  Atomic density matrices:                   0.087     0.087   0.0% |
  Mix:                                       0.642     0.642   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.074     0.074   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               16571.576   233.661   1.4% ||
  Apply hamiltonian:                         8.426     8.426   0.1% |
  Density:                                   2.233     0.000   0.0% |
   Atomic density matrices:                  0.099     0.099   0.0% |
   Mix:                                      1.791     1.791   0.0% |
   Multipole moments:                        0.114     0.114   0.0% |
   Pseudo density:                           0.230     0.230   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   5218.152  5218.152  31.3% |------------|
  Hamiltonian:                              35.937     0.051   0.0% |
   Atomic:                                   0.001     0.001   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.023     0.023   0.0% |
   Communicate:                              0.895     0.895   0.0% |
   Hartree integrate/restrict:               1.302     1.302   0.0% |
   New Kinetic Energy:                       2.594     2.594   0.0% |
   Poisson:                                  6.415     0.337   0.0% |
    Communicate from 1D:                     0.958     0.958   0.0% |
    Communicate from 2D:                     0.994     0.994   0.0% |
    Communicate to 1D:                       0.861     0.861   0.0% |
    Communicate to 2D:                       1.107     1.107   0.0% |
    FFT 1D:                                  0.592     0.592   0.0% |
    FFT 2D:                                  1.567     1.567   0.0% |
   XC 3D grid:                              24.561    24.561   0.1% |
   vbar:                                     0.096     0.096   0.0% |
  Inner loop:                            10830.141   245.052   1.5% ||
   Energy and gradients:                  2025.633    27.866   0.2% |
    Unitary gradients:                     121.072   121.072   0.7% |
    e/g grid calculations:                1876.695    52.321   0.3% |
     Apply hamiltonian:                   1824.374  1824.374  10.9% |---|
   Unitary matrix:                           0.772     0.772   0.0% |
   Update Kohn-Sham energy:               8558.685     1.204   0.0% |
    Density:                               479.895     0.046   0.0% |
     Atomic density matrices:               51.062    51.062   0.3% |
     Mix:                                  353.040   353.040   2.1% ||
     Multipole moments:                     20.529    20.529   0.1% |
     Pseudo density:                        55.218    55.168   0.3% |
      Symmetrize density:                    0.050     0.050   0.0% |
    Hamiltonian:                          8077.585     6.797   0.0% |
     Atomic:                                 0.453     0.449   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          1.133     1.133   0.0% |
     Communicate:                          201.268   201.268   1.2% |
     Hartree integrate/restrict:           253.904   253.904   1.5% ||
     New Kinetic Energy:                   565.311   565.311   3.4% ||
     Poisson:                             1238.071    55.298   0.3% |
      Communicate from 1D:                 192.932   192.932   1.2% |
      Communicate from 2D:                 189.403   189.403   1.1% |
      Communicate to 1D:                   169.287   169.287   1.0% |
      Communicate to 2D:                   189.201   189.201   1.1% |
      FFT 1D:                              131.296   131.296   0.8% |
      FFT 2D:                              310.653   310.653   1.9% ||
     XC 3D grid:                          5785.886  5785.886  34.7% |-------------|
     vbar:                                  24.762    24.762   0.1% |
  LUMO gradient:                           159.184    38.099   0.2% |
   Apply hamiltonian:                      121.085   121.085   0.7% |
  Orthonormalize:                           83.841     0.168   0.0% |
   Orthonormalize:                           0.369     0.000   0.0% |
    calc_s_matrix:                           0.104     0.104   0.0% |
    inverse-cholesky:                        0.108     0.108   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.157     0.157   0.0% |
   calc_s_matrix:                           21.296    21.296   0.1% |
   inverse-cholesky:                        30.135    30.135   0.2% |
   projections:                              0.555     0.555   0.0% |
   rotate_psi_s:                            31.318    31.318   0.2% |
 Hamiltonian:                               11.933     0.024   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:                               0.330     0.330   0.0% |
  Hartree integrate/restrict:                0.451     0.451   0.0% |
  New Kinetic Energy:                        0.843     0.843   0.0% |
  Poisson:                                   2.114     0.111   0.0% |
   Communicate from 1D:                      0.357     0.357   0.0% |
   Communicate from 2D:                      0.314     0.314   0.0% |
   Communicate to 1D:                        0.254     0.254   0.0% |
   Communicate to 2D:                        0.350     0.350   0.0% |
   FFT 1D:                                   0.228     0.228   0.0% |
   FFT 2D:                                   0.500     0.500   0.0% |
  XC 3D grid:                                8.137     8.137   0.0% |
  vbar:                                      0.034     0.034   0.0% |
 Inner loop:                                 9.722     0.439   0.0% |
  Energy and gradients:                      1.595     0.025   0.0% |
   Unitary gradients:                        0.107     0.107   0.0% |
   e/g grid calculations:                    1.464     0.044   0.0% |
    Apply hamiltonian:                       1.419     1.419   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   7.686     0.000   0.0% |
   Density:                                  0.516     0.000   0.0% |
    Atomic density matrices:                 0.110     0.110   0.0% |
    Mix:                                     0.356     0.356   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.049     0.049   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              7.170     0.009   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:                             0.200     0.200   0.0% |
    Hartree integrate/restrict:              0.208     0.208   0.0% |
    New Kinetic Energy:                      0.430     0.430   0.0% |
    Poisson:                                 1.212     0.055   0.0% |
     Communicate from 1D:                    0.174     0.174   0.0% |
     Communicate from 2D:                    0.160     0.160   0.0% |
     Communicate to 1D:                      0.138     0.138   0.0% |
     Communicate to 2D:                      0.184     0.184   0.0% |
     FFT 1D:                                 0.169     0.169   0.0% |
     FFT 2D:                                 0.332     0.332   0.0% |
    XC 3D grid:                              5.084     5.084   0.0% |
    vbar:                                    0.026     0.026   0.0% |
 Orthonormalize:                             0.373     0.000   0.0% |
  Orthonormalize:                            0.373     0.000   0.0% |
   calc_s_matrix:                            0.062     0.062   0.0% |
   inverse-cholesky:                         0.190     0.190   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.120     0.120   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      29.933    29.933   0.2% |
-------------------------------------------------------------------
Total:                                             16685.989 100.0%

Memory usage: 2.10 GiB
Date: Wed Jul 19 07:18:34 2023
