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

User:   aes38@compute-39
Date:   Wed Jul 19 02:54:14 2023
Arch:   x86_64
Pid:    2764762
CWD:    /users/home/aes38/Rydberg/new/ammonia/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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # Using partial waves for N 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: -1519.191991  # 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: 1781.25 MiB
  Calculator: 245.79 MiB
    Density: 92.35 MiB
      Arrays: 91.98 MiB
      Localized functions: 0.38 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.37 MiB
      Arrays: 68.34 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 85.07 MiB
      Arrays psit_nG: 72.15 MiB
      Eigensolver: 12.88 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: 4
Number of atomic orbitals: 7
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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 |            |                                                    |  
 |            |                   N                                |  
 |            |                 H   H                              |  
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 |            |                                                    |  
 |            .----------------------------------------------------.  
 |           /                                                    /   
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 *----------------------------------------------------*               

Positions:
   0 N     10.811924   10.468765   10.381028    ( 0.0000,  0.0000,  0.0000)
   1 H     10.811924   11.406294   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     11.623849   10.000000   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    21.623849    0.000000    0.000000   144     0.1502
  2. axis:    no     0.000000   21.406294    0.000000   144     0.1487
  3. axis:    no     0.000000    0.000000   20.381028   136     0.1499

  Lengths:  21.623849  21.406294  20.381028
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1496

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 03:05:31    -9.450280  +1.09       c   -0.0000
iter:   2 03:09:58   -10.687829  +0.64       c   -0.0000
iter:   3 03:13:44   -11.317856  -0.21       c   -0.0000
iter:   4 03:16:56   -11.414953  -0.78       c   -0.0000
iter:   5 03:20:45   -11.547945  -0.07       c   -0.0000
iter:   6 03:24:52   -11.596068  +0.76       c   -0.0000
iter:   7 03:29:37   -11.713602  +1.08       c   -0.0000
iter:   8 03:33:43   -11.675168  +1.55       c   -0.0000
iter:   9 03:37:46   -11.793395  +1.22       c   -0.0000
iter:  10 03:41:47   -11.913841  -0.45       c   -0.0000
iter:  11 03:45:11   -11.913737  -0.21       c   -0.0000
iter:  12 03:48:17   -11.906323  +0.38       c   -0.0000
iter:  13 03:52:17   -11.906767  +0.65       c   -0.0000
iter:  14 03:56:17   -11.695880  +1.65       c   -0.0000
iter:  15 04:00:17   -11.930854  -0.62       c   -0.0000
iter:  16 04:03:42   -11.932596  -1.72       c   -0.0000
iter:  17 04:07:24   -11.932592c -0.56       c   -0.0000
iter:  18 04:11:25   -11.916530  +0.49       c   -0.0000
iter:  19 04:15:25   -11.933521  -0.44       c   -0.0000
iter:  20 04:19:06   -11.935639  -1.54       c   -0.0000
iter:  21 04:21:34   -11.935437c -1.01       c   -0.0000
iter:  22 04:25:03   -11.934087c -0.33       c   +0.0000
iter:  23 04:28:33   -11.933144c -0.31       c   +0.0000
iter:  24 04:31:01   -11.936563c -1.42       c   +0.0000
iter:  25 04:33:28   -11.936718c -1.59       c   +0.0000
iter:  26 04:35:55   -11.936803c -1.44       c   -0.0000
iter:  27 04:38:54   -11.931714  -0.00       c   -0.0000
iter:  28 04:41:38   -11.936922  -1.35       c   +0.0000
iter:  29 04:43:42   -11.937173  -2.61       c   +0.0000
iter:  30 04:46:32   -11.937154c -1.83       c   +0.0000
iter:  31 04:48:54   -11.937131c -1.55       c   -0.0000
iter:  32 04:51:59   -11.935275c -0.42       c   -0.0000
iter:  33 04:53:54   -11.937311c -2.63       c   -0.0000
iter:  34 04:55:24   -11.937333c -2.57       c   -0.0000
iter:  35 04:57:46   -11.937280c -1.63       c   -0.0000
iter:  36 05:00:09   -11.936900c -1.01       c   -0.0000
iter:  37 05:02:44   -11.937411c -1.92       c   -0.0000
iter:  38 05:05:08   -11.937487c -2.40       c   -0.0000
iter:  39 05:08:10   -11.937378c -1.36       c   -0.0000
iter:  40 05:11:11   -11.936922c -0.78       c   -0.0000
iter:  41 05:13:07   -11.937533c -1.84       c   -0.0000
iter:  42 05:14:49   -11.937599c -2.89       c   -0.0000
iter:  43 05:16:57   -11.937585c -2.11       c   -0.0000
iter:  44 05:18:51   -11.937585c -2.09       c   -0.0000
iter:  45 05:21:12   -11.936603c -0.69       c   +0.0000
iter:  46 05:23:33   -11.937635c -3.05       c   -0.0000
iter:  47 05:24:03   -11.937641c -3.63       c   -0.0000
iter:  48 05:25:40   -11.937634c -2.25       c   -0.0000
iter:  49 05:27:17   -11.937564c -1.55       c   -0.0000
iter:  50 05:27:46   -11.937649c -2.94       c   -0.0000
iter:  51 05:28:15   -11.937653c -4.21       c   -0.0000
iter:  52 05:29:41   -11.937652c -3.00       c   +0.0000
iter:  53 05:31:18   -11.937648c -2.87       c   +0.0000
iter:  54 05:32:56   -11.937652c -3.04       c   +0.0000
iter:  55 05:33:25   -11.937656c -4.36       c   +0.0000
iter:  56 05:34:28   -11.937657c -3.97       c   +0.0000
iter:  57 05:34:58   -11.937657c -3.96       c   +0.0000
iter:  58 05:35:27   -11.937654c -3.20       c   +0.0000
iter:  59 05:35:56   -11.937657c -4.54       c   +0.0000
iter:  60 05:36:25   -11.937658c -5.25       c   +0.0000
iter:  61 05:36:54   -11.937658c -4.80       c   +0.0000
iter:  62 05:37:22   -11.937656c -3.53       c   +0.0000
iter:  63 05:37:51   -11.937658c -5.04       c   +0.0000
iter:  64 05:38:20   -11.937658c -5.34       c   +0.0000
iter:  65 05:38:49   -11.937658c -4.85       c   +0.0000
iter:  66 05:39:18   -11.937657c -3.61       c   +0.0000
iter:  67 05:39:47   -11.937658c -5.01       c   +0.0000
iter:  68 05:40:16   -11.937658c -6.28       c   +0.0000
iter:  69 05:40:46   -11.937658c -4.91       c   +0.0000
iter:  70 05:41:14   -11.937658c -4.64       c   +0.0000
iter:  71 05:43:24   -11.937657c -3.70       c   +0.0000
iter:  72 05:43:53   -11.937658c -5.19       c   +0.0000
iter:  73 05:44:22   -11.937658c -4.62       c   +0.0000
iter:  74 05:44:51   -11.937658c -4.85       c   +0.0000
iter:  75 05:46:50   -11.937657c -3.80       c   -0.0000
iter:  76 05:47:19   -11.937658c -5.56       c   -0.0000
iter:  77 05:49:19   -11.937658c -4.49       c   -0.0000
iter:  78 05:49:48   -11.937658c -4.84       c   -0.0000
iter:  79 05:51:47   -11.937657c -3.50       c   -0.0000
iter:  80 05:52:16   -11.937658c -5.21       c   -0.0000
iter:  81 05:54:16   -11.937658c -5.16       c   -0.0000
iter:  82 05:54:45   -11.937658c -5.87       c   -0.0000
iter:  83 05:56:44   -11.937655c -3.40       c   -0.0000
iter:  84 05:57:14   -11.937658c -4.51       c   -0.0000
iter:  85 05:59:12   -11.937658c -4.71       c   -0.0000
iter:  86 05:59:42   -11.937658c -5.98       c   -0.0000
iter:  87 06:01:40   -11.937657c -4.20       c   -0.0000
iter:  88 06:03:39   -11.937658c -4.57       c   -0.0000
iter:  89 06:04:08   -11.937657c -3.69       c   -0.0000
iter:  90 06:04:37   -11.937658c -5.00       c   -0.0000
iter:  91 06:05:07   -11.937658c -6.36       c   -0.0000
iter:  92 06:07:06   -11.937658c -5.52       c   -0.0000
iter:  93 06:07:35   -11.937658c -6.15       c   -0.0000
iter:  94 06:09:23   -11.937658c -4.81       c   -0.0000
iter:  95 06:09:52   -11.937658c -4.92       c   -0.0000
iter:  96 06:12:03   -11.937655c -3.29       c   -0.0000
iter:  97 06:14:03   -11.937658c -5.32       c   -0.0000
iter:  98 06:14:32   -11.937658c -4.69       c   -0.0000
iter:  99 06:16:32   -11.937658c -5.37       c   -0.0000
iter: 100 06:17:01   -11.937658c -6.12       c   -0.0000
iter: 101 06:19:33   -11.937656c -3.38       c   -0.0000
iter: 102 06:21:33   -11.937658c -4.14       c   -0.0000
iter: 103 06:22:01   -11.937657c -3.87       c   -0.0000
iter: 104 06:22:30   -11.937658c -4.82       c   -0.0000
iter: 105 06:24:29   -11.937658c -5.58       c   -0.0000
iter: 106 06:24:58   -11.937658c -5.21       c   -0.0000
iter: 107 06:27:09   -11.937655c -3.13       c   -0.0000
iter: 108 06:29:09   -11.937658c -4.19       c   -0.0000
iter: 109 06:29:38   -11.937657c -3.85       c   -0.0000
iter: 110 06:30:07   -11.937658c -5.04       c   -0.0000
iter: 111 06:30:37   -11.937658c -6.22       c   -0.0000
iter: 112 06:32:37   -11.937658c -4.96       c   -0.0000
iter: 113 06:33:06   -11.937658c -5.44       c   -0.0000
iter: 114 06:35:17   -11.937655c -3.42       c   -0.0000
iter: 115 06:37:28   -11.937658c -4.16       c   -0.0000
iter: 116 06:37:58   -11.937656c -3.26       c   -0.0000
iter: 117 06:38:26   -11.937658c -5.14       c   -0.0000
iter: 118 06:38:56   -11.937658c -6.54       c   -0.0000
iter: 119 06:40:55   -11.937658c -4.80       c   -0.0000
iter: 120 06:42:32   -11.937658c -5.86       c   -0.0000
iter: 121 06:43:01   -11.937658c -5.75       c   -0.0000
iter: 122 06:45:12   -11.937656c -3.44       c   -0.0000
iter: 123 06:47:11   -11.937658c -4.82       c   -0.0000
iter: 124 06:47:41   -11.937658c -3.99       c   -0.0000
iter: 125 06:49:40   -11.937658c -4.30       c   -0.0000
iter: 126 06:50:10   -11.937658c -4.71       c   -0.0000
iter: 127 06:52:20   -11.937658c -4.04       c   -0.0000
iter: 128 06:52:49   -11.937658c -5.32       c   -0.0000
iter: 129 06:54:59   -11.937657c -3.76       c   -0.0000
iter: 130 06:56:59   -11.937658c -5.33       c   -0.0000
iter: 131 06:57:28   -11.937658c -4.83       c   -0.0000
iter: 132 06:59:39   -11.937658c -4.34       c   -0.0000
iter: 133 07:01:50   -11.937658c -5.46       c   -0.0000
iter: 134 07:02:19   -11.937658c -4.56       c   -0.0000
iter: 135 07:04:19   -11.937658c -5.01       c   -0.0000
iter: 136 07:04:48   -11.937658c -6.58       c   -0.0000
iter: 137 07:07:00   -11.937658c -4.36       c   -0.0000
iter: 138 07:09:12   -11.937658c -5.14       c   -0.0000
iter: 139 07:09:40   -11.937657c -3.89       c   -0.0000
iter: 140 07:10:10   -11.937658c -5.16       c   -0.0000
iter: 141 07:11:23   -11.937658c -6.09       c   -0.0000
iter: 142 07:11:52   -11.937658c -5.45       c   -0.0000
iter: 143 07:14:04   -11.937658c -4.47       c   -0.0000
iter: 144 07:16:04   -11.937657c -3.63       c   -0.0000
iter: 145 07:17:07   -11.937658c -4.14       c   -0.0000
iter: 146 07:17:36   -11.937658c -5.17       c   -0.0000
iter: 147 07:19:37   -11.937658c -5.35       c   -0.0000
iter: 148 07:20:07   -11.937658c -6.15       c   -0.0000
iter: 149 07:22:19   -11.937658c -4.29       c   -0.0000
iter: 150 07:24:32   -11.937658c -5.03       c   -0.0000
iter: 151 07:25:01   -11.937658c -4.08       c   -0.0000
iter: 152 07:25:30   -11.937658c -5.59       c   -0.0000
iter: 153 07:25:59   -11.937658c -7.57c      c   -0.0000

Occupied states converged after 970 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  07:26:08  -12.116545     5.3e+00
iter:   2  07:26:21  -12.202601     3.3e+00
iter:   3  07:26:34  -12.414718     8.1e+00
iter:   4  07:26:48  -12.553146     3.6e+00
iter:   5  07:27:01  -12.613127     2.0e+00
iter:   6  07:27:15  -12.616476     2.4e+00
iter:   7  07:27:28  -12.592448     2.1e+01
iter:   8  07:27:41  -12.567780     1.7e+01
iter:   9  07:27:54  -12.560373     8.2e+00
iter:  10  07:28:08  -12.546195     1.4e+01
iter:  11  07:28:21  -12.553598     5.1e+00
iter:  12  07:28:34  -12.559924     3.7e+01
iter:  13  07:28:48  -12.578658     2.6e+01
iter:  14  07:29:01  -12.619409     8.9e+00
iter:  15  07:29:15  -12.652781     3.6e+00
iter:  16  07:29:28  -12.674298     5.3e-01
iter:  17  07:29:42  -12.636763     9.2e+01
iter:  18  07:29:55  -12.610307     9.9e+01
iter:  19  07:30:09  -12.655164     3.6e+00
iter:  20  07:30:22  -12.668799     1.1e+01
iter:  21  07:30:35  -12.587188     2.4e+02
iter:  22  07:30:48  -12.616110     1.6e+02
iter:  23  07:31:01  -12.670987     1.4e+00
iter:  24  07:31:15  -12.670517     1.3e+01
iter:  25  07:31:28  -12.670850     1.6e+01
iter:  26  07:31:42  -12.665632     3.3e+01
iter:  27  07:31:55  -12.653701     5.7e+01
iter:  28  07:32:08  -12.676014     5.4e+00
iter:  29  07:32:21  -12.678901     1.7e+00
iter:  30  07:32:35  -12.672970     1.7e+01
iter:  31  07:32:48  -12.669325     2.0e+01
iter:  32  07:33:01  -12.663041     2.6e+01
iter:  33  07:33:14  -12.671208     8.7e+00
iter:  34  07:33:28  -12.676434     1.4e+00
iter:  35  07:33:41  -12.676927     7.3e-01
iter:  36  07:33:54  -12.676652     6.1e-01
iter:  37  07:34:08  -12.663112     3.3e+01
iter:  38  07:34:21  -12.676663     1.3e+00
iter:  39  07:34:35  -12.677740     3.3e-01
iter:  40  07:34:48  -12.677293     1.2e+00
iter:  41  07:35:02  -12.676138     2.7e+00
iter:  42  07:35:15  -12.674585     2.1e+00
iter:  43  07:35:29  -12.674888     4.5e-01
iter:  44  07:35:42  -12.673930     7.4e-01
iter:  45  07:35:55  -12.670357     7.0e+00
iter:  46  07:36:09  -12.671272     2.8e+00
iter:  47  07:36:22  -12.672838     7.8e-01
iter:  48  07:36:36  -12.673001     4.9e-01
iter:  49  07:36:49  -12.661059     2.7e+01
iter:  50  07:37:03  -12.667935     4.2e+00
iter:  51  07:37:16  -12.669992     4.0e-01
iter:  52  07:37:29  -12.669550     1.4e+00
iter:  53  07:37:42  -12.669611     1.3e+00
iter:  54  07:37:56  -12.585130     2.1e+02
iter:  55  07:38:09  -12.664922     7.3e+00
iter:  56  07:38:23  -12.668818     2.6e-01
iter:  57  07:38:36  -12.669420     1.1e-01
iter:  58  07:38:49  -12.667283     4.3e+00
iter:  59  07:39:03  -12.665377     1.3e+00
iter:  60  07:39:16  -12.666060     6.7e-01
iter:  61  07:39:30  -12.664372     1.6e+00
iter:  62  07:39:43  -12.659315     1.1e+01
iter:  63  07:39:56  -12.662260     2.1e+00
iter:  64  07:40:10  -12.662529     1.2e-01
iter:  65  07:40:23  -12.661497     8.2e-01
iter:  66  07:40:36  -12.656686     8.1e+00
iter:  67  07:40:49  -12.658513     3.8e-01
iter:  68  07:41:02  -12.658740     2.2e-01
iter:  69  07:41:15  -12.657970     6.9e-01
iter:  70  07:41:28  -12.657417     8.5e-01
iter:  71  07:41:41  -12.656590     8.8e-01
iter:  72  07:41:55  -12.657309     7.7e-02
iter:  73  07:42:08  -12.657654     1.0e-01
iter:  74  07:42:21  -12.657635     8.3e-01
iter:  75  07:42:34  -12.653051     1.3e+01
iter:  76  07:42:48  -12.657867     1.4e-01
iter:  77  07:43:02  -12.657929     1.6e-02
iter:  78  07:43:15  -12.657410     1.2e+00
iter:  79  07:43:28  -12.657228     1.2e+00
iter:  80  07:43:41  -12.656275     2.4e+00
iter:  81  07:43:54  -12.657204     3.4e-02
iter:  82  07:44:06  -12.657224     4.0e-01
iter:  83  07:44:20  -12.657356     8.8e-02
iter:  84  07:44:33  -12.651884     1.4e+01
iter:  85  07:44:46  -12.656881     1.1e+00
iter:  86  07:44:59  -12.657228     3.7e-01
iter:  87  07:45:12  -12.656236     2.5e+00
iter:  88  07:45:25  -12.655085     4.5e+00
iter:  89  07:45:39  -12.654020     2.6e+00
iter:  90  07:45:52  -12.655409     1.1e-01
iter:  91  07:46:05  -12.655769     1.2e-01
iter:  92  07:46:18  -12.655685     2.0e-01
iter:  93  07:46:31  -12.655002     6.1e-01
iter:  94  07:46:44  -12.637129     4.5e+01
iter:  95  07:46:57  -12.653525     1.7e+00
iter:  96  07:47:11  -12.654259     1.0e-01
iter:  97  07:47:24  -12.653766     6.7e-01
iter:  98  07:47:37  -12.653029     1.4e+00
iter:  99  07:47:51  -12.649519     7.4e+00
iter: 100  07:48:05  -12.652019     3.4e-01

LUMO did not converged after 100 iterations

Converged after 153 iterations.

Dipole moment: (0.368246, -0.213464, 0.301471) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.391413)
   1 H  ( 0.000000,  0.000000,  0.002242)
   2 H  ( 0.000000,  0.000000, -0.002838)
   3 H  ( 0.000000,  0.000000,  0.002222)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +17.447598
Potential:      -17.064970
External:        +0.000000
XC:             -12.569819
Entropy (-ST):   +0.000000
Local:           +0.249533
SIC:             +0.000000
--------------------------
Free energy:    -11.937658
Extrapolated:   -11.937658

Spin contamination: 0.954290 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.18264    1.00000    -27.20381    1.00000
    1    -16.32676    1.00000    -16.73857    1.00000
    2    -16.19800    1.00000    -16.41848    1.00000
    3     -1.61020    1.00000    -13.81897    1.00000
    4    -10.41476    0.00000     -2.45304    0.00000
    5     -2.90386    0.00000     -0.66227    0.00000
    6     -1.18665    0.00000     -0.25835    0.00000
    7     -0.67166    0.00000     -0.09570    0.00000
    8     -0.41212    0.00000      0.35288    0.00000
    9     -0.39595    0.00000      0.41487    0.00000
   10     -0.19525    0.00000      0.48322    0.00000
   11     -0.11926    0.00000      0.67897    0.00000
   12      0.09062    0.00000      0.71601    0.00000
   13      0.11690    0.00000      0.72688    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.494     1.494   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.371     0.032   0.0% |
 Atomic:                                     0.250     0.250   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.049     0.049   0.0% |
 Communicate:                                0.247     0.247   0.0% |
 Hartree integrate/restrict:                 0.910     0.910   0.0% |
 Poisson:                                    4.549     0.277   0.0% |
  Communicate from 1D:                       0.615     0.615   0.0% |
  Communicate from 2D:                       0.581     0.581   0.0% |
  Communicate to 1D:                         0.693     0.693   0.0% |
  Communicate to 2D:                         0.741     0.741   0.0% |
  FFT 1D:                                    0.537     0.537   0.0% |
  FFT 2D:                                    1.106     1.106   0.0% |
 XC 3D grid:                                18.223    18.223   0.1% |
 vbar:                                       0.112     0.112   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               18415.353    21.024   0.1% |
 Apply hamiltonian:                          9.814     9.814   0.1% |
 Density:                                    0.761     0.000   0.0% |
  Atomic density matrices:                   0.027     0.027   0.0% |
  Mix:                                       0.617     0.617   0.0% |
  Multipole moments:                         0.027     0.027   0.0% |
  Pseudo density:                            0.090     0.090   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               18348.495   188.132   1.0% |
  Apply hamiltonian:                        53.218    53.218   0.3% |
  Density:                                  14.853     0.001   0.0% |
   Atomic density matrices:                  0.457     0.457   0.0% |
   Mix:                                     11.994    11.994   0.1% |
   Multipole moments:                        0.589     0.589   0.0% |
   Pseudo density:                           1.813     1.812   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                   4219.163  4219.163  22.8% |--------|
  Hamiltonian:                             228.419     0.357   0.0% |
   Atomic:                                   2.444     2.443   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.527     0.527   0.0% |
   Communicate:                              2.158     2.158   0.0% |
   Hartree integrate/restrict:               8.007     8.007   0.0% |
   New Kinetic Energy:                      15.823    15.823   0.1% |
   Poisson:                                 38.506     1.556   0.0% |
    Communicate from 1D:                     5.957     5.957   0.0% |
    Communicate from 2D:                     5.542     5.542   0.0% |
    Communicate to 1D:                       5.959     5.959   0.0% |
    Communicate to 2D:                       6.454     6.454   0.0% |
    FFT 1D:                                  3.847     3.847   0.0% |
    FFT 2D:                                  9.191     9.191   0.0% |
   XC 3D grid:                             159.787   159.787   0.9% |
   vbar:                                     0.810     0.810   0.0% |
  Inner loop:                            13375.963   293.867   1.6% ||
   Energy and gradients:                  2445.527    30.866   0.2% |
    Unitary gradients:                     165.303   165.303   0.9% |
    e/g grid calculations:                2249.357    54.445   0.3% |
     Apply hamiltonian:                   2194.912  2194.912  11.9% |----|
   Unitary matrix:                           0.608     0.608   0.0% |
   Update Kohn-Sham energy:              10635.962    21.299   0.1% |
    Density:                               557.643     0.033   0.0% |
     Atomic density matrices:               17.148    17.148   0.1% |
     Mix:                                  453.678   453.678   2.5% ||
     Multipole moments:                     22.559    22.559   0.1% |
     Pseudo density:                        64.225    64.204   0.3% |
      Symmetrize density:                    0.022     0.022   0.0% |
    Hamiltonian:                         10057.020    10.260   0.1% |
     Atomic:                               102.746   102.742   0.6% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:         29.421    29.421   0.2% |
     Communicate:                           90.464    90.464   0.5% |
     Hartree integrate/restrict:           324.483   324.483   1.8% ||
     New Kinetic Energy:                   688.417   688.417   3.7% ||
     Poisson:                             1512.178    70.484   0.4% |
      Communicate from 1D:                 239.296   239.296   1.3% ||
      Communicate from 2D:                 230.834   230.834   1.2% |
      Communicate to 1D:                   222.849   222.849   1.2% |
      Communicate to 2D:                   240.836   240.836   1.3% ||
      FFT 1D:                              160.650   160.650   0.9% |
      FFT 2D:                              347.229   347.229   1.9% ||
     XC 3D grid:                          7268.202  7268.202  39.3% |---------------|
     vbar:                                  30.849    30.849   0.2% |
  LUMO gradient:                           193.910    50.503   0.3% |
   Apply hamiltonian:                      143.407   143.407   0.8% |
  Orthonormalize:                           74.837     0.256   0.0% |
   Orthonormalize:                           0.375     0.000   0.0% |
    calc_s_matrix:                           0.111     0.111   0.0% |
    inverse-cholesky:                        0.055     0.055   0.0% |
    projections:                             0.058     0.058   0.0% |
    rotate_psi_s:                            0.150     0.150   0.0% |
   calc_s_matrix:                           15.747    15.747   0.1% |
   inverse-cholesky:                        14.806    14.806   0.1% |
   projections:                             15.017    15.017   0.1% |
   rotate_psi_s:                            28.636    28.636   0.2% |
 Hamiltonian:                               12.029     0.026   0.0% |
  Atomic:                                    0.139     0.139   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.051     0.051   0.0% |
  Communicate:                               0.124     0.124   0.0% |
  Hartree integrate/restrict:                0.451     0.451   0.0% |
  New Kinetic Energy:                        0.804     0.804   0.0% |
  Poisson:                                   1.947     0.041   0.0% |
   Communicate from 1D:                      0.411     0.411   0.0% |
   Communicate from 2D:                      0.268     0.268   0.0% |
   Communicate to 1D:                        0.262     0.262   0.0% |
   Communicate to 2D:                        0.295     0.295   0.0% |
   FFT 1D:                                   0.272     0.272   0.0% |
   FFT 2D:                                   0.399     0.399   0.0% |
  XC 3D grid:                                8.426     8.426   0.0% |
  vbar:                                      0.062     0.062   0.0% |
 Inner loop:                                22.799     0.828   0.0% |
  Energy and gradients:                      4.028     0.083   0.0% |
   Unitary gradients:                        0.328     0.328   0.0% |
   e/g grid calculations:                    3.617     0.117   0.0% |
    Apply hamiltonian:                       3.500     3.500   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                  17.942     0.052   0.0% |
   Density:                                  0.953     0.000   0.0% |
    Atomic density matrices:                 0.047     0.047   0.0% |
    Mix:                                     0.784     0.784   0.0% |
    Multipole moments:                       0.047     0.047   0.0% |
    Pseudo density:                          0.075     0.075   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             16.937     0.006   0.0% |
    Atomic:                                  0.151     0.151   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.158     0.158   0.0% |
    Communicate:                             0.134     0.134   0.0% |
    Hartree integrate/restrict:              0.494     0.494   0.0% |
    New Kinetic Energy:                      1.107     1.107   0.0% |
    Poisson:                                 2.519     0.131   0.0% |
     Communicate from 1D:                    0.367     0.367   0.0% |
     Communicate from 2D:                    0.390     0.390   0.0% |
     Communicate to 1D:                      0.378     0.378   0.0% |
     Communicate to 2D:                      0.424     0.424   0.0% |
     FFT 1D:                                 0.287     0.287   0.0% |
     FFT 2D:                                 0.542     0.542   0.0% |
    XC 3D grid:                             12.319    12.319   0.1% |
    vbar:                                    0.049     0.049   0.0% |
 Orthonormalize:                             0.374     0.000   0.0% |
  Orthonormalize:                            0.374     0.000   0.0% |
   calc_s_matrix:                            0.106     0.106   0.0% |
   inverse-cholesky:                         0.054     0.054   0.0% |
   projections:                              0.093     0.093   0.0% |
   rotate_psi_s:                             0.121     0.121   0.0% |
 projections:                                0.055     0.055   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      33.254    33.254   0.2% |
-------------------------------------------------------------------
Total:                                             18474.475 100.0%

Memory usage: 2.12 GiB
Date: Wed Jul 19 07:48:33 2023
