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

User:   aes38@compute-39
Date:   Wed Jul 19 02:54:17 2023
Arch:   x86_64
Pid:    2764781
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/mom/fourthext
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: 1778.88 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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 *            |                                                    |  
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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 02:58:28    -9.038596  +1.10       c   +0.0000
iter:   2 03:02:18   -10.284467  +0.65       c   -0.0000
iter:   3 03:05:45   -10.897779  -0.17       c   -0.0000
iter:   4 03:08:53   -10.977994  -0.70       c   +0.0000
iter:   5 03:13:16   -11.077400  -0.10       c   +0.0000
iter:   6 03:17:44   -11.113359  +0.82       c   -0.0000
iter:   7 03:21:15   -11.199236  +1.37       c   -0.0000
iter:   8 03:25:41   -10.902763  +2.23       c   -0.0000
iter:   9 03:30:19   -11.415572  +0.82       c   -0.0000
iter:  10 03:33:45   -11.445028  +0.39       c   -0.0000
iter:  11 03:38:07   -11.428798  +1.09       c   -0.0000
iter:  12 03:41:53   -11.423493  +1.21       c   +0.0000
iter:  13 03:45:17   -11.471067  -0.03       c   +0.0000
iter:  14 03:48:58   -11.476619  +0.36       c   +0.0000
iter:  15 03:53:14   -11.446206  +1.18       c   +0.0000
iter:  16 03:57:33   -11.442257  +1.14       c   +0.0000
iter:  17 04:01:36   -11.409140  +1.35       c   +0.0000
iter:  18 04:06:01   -11.422284  +1.23       c   +0.0000
iter:  19 04:09:46   -11.090918  +2.12       c   +0.0000
iter:  20 04:13:33   -11.366725  +1.80       c   +0.0000
iter:  21 04:18:11   -11.682187  +0.46       c   +0.0000
iter:  22 04:22:57   -11.200982  +2.06       c   +0.0000
iter:  23 04:27:52   -11.743717  +1.13       c   +0.0000
iter:  24 04:32:12   -11.794018  +1.25       c   +0.0000
iter:  25 04:37:04   -11.740743  +1.55       c   +0.0000
iter:  26 04:41:41   -11.815708  +1.25       c   +0.0000
iter:  27 04:45:05   -11.903095  +0.13       c   +0.0000
iter:  28 04:47:55   -11.908218  -0.05       c   +0.0000
iter:  29 04:51:52   -11.909206  +0.21       c   +0.0000
iter:  30 04:55:24   -11.884740  +0.96       c   +0.0000
iter:  31 04:58:28   -11.908620  +0.54       c   +0.0000
iter:  32 05:01:44   -11.922470  -0.64       c   +0.0000
iter:  33 05:04:48   -11.923588  -0.68       c   +0.0000
iter:  34 05:07:48   -11.922027c -0.20       c   +0.0000
iter:  35 05:11:15   -11.911306  +0.49       c   +0.0000
iter:  36 05:14:31   -11.925562  -1.10       c   +0.0000
iter:  37 05:17:21   -11.926007  -1.35       c   +0.0000
iter:  38 05:19:44   -11.925755c -0.87       c   +0.0000
iter:  39 05:22:17   -11.924479c -0.27       c   +0.0000
iter:  40 05:24:50   -11.926321c -1.04       c   +0.0000
iter:  41 05:27:01   -11.926922c -1.76       c   +0.0000
iter:  42 05:29:34   -11.926969c -1.02       c   +0.0000
iter:  43 05:32:08   -11.918828  +0.30       c   +0.0000
iter:  44 05:33:56   -11.926518  -0.55       c   +0.0000
iter:  45 05:36:18   -11.927804  -1.22       c   +0.0000
iter:  46 05:38:41   -11.927199c -0.57       c   +0.0000
iter:  47 05:41:25   -11.926305c -0.22       c   +0.0000
iter:  48 05:44:10   -11.920516  +0.28       c   +0.0000
iter:  49 05:46:32   -11.929578  -1.26       c   +0.0000
iter:  50 05:49:18   -11.929091  -0.58       c   +0.0000
iter:  51 05:52:26   -11.923766  +0.21       c   +0.0000
iter:  52 05:55:21   -11.923858  +0.26       c   +0.0000
iter:  53 05:58:18   -11.874195  +1.14       c   +0.0000
iter:  54 06:01:14   -11.931133  -0.24       c   +0.0000
iter:  55 06:04:20   -11.932426  -0.19       c   +0.0000
iter:  56 06:07:52   -11.934696c -0.70       c   +0.0000
iter:  57 06:11:23   -11.928879  +0.24       c   +0.0000
iter:  58 06:14:30   -11.935852  -0.75       c   +0.0000
iter:  59 06:16:52   -11.936583  -1.37       c   +0.0000
iter:  60 06:19:16   -11.936255c -0.67       c   +0.0000
iter:  61 06:22:23   -11.931851  +0.14       c   +0.0000
iter:  62 06:24:23   -11.937008  -1.07       c   -0.0000
iter:  63 06:26:46   -11.937365  -2.27       c   -0.0000
iter:  64 06:29:10   -11.937242c -1.28       c   -0.0000
iter:  65 06:31:33   -11.936334c -0.51       c   -0.0000
iter:  66 06:33:45   -11.937494c -2.10       c   -0.0000
iter:  67 06:36:08   -11.937529c -2.33       c   -0.0000
iter:  68 06:38:31   -11.937502c -1.72       c   +0.0000
iter:  69 06:40:31   -11.936473c -0.47       c   +0.0000
iter:  70 06:42:53   -11.937549c -1.79       c   +0.0000
iter:  71 06:44:42   -11.937611c -3.32       c   +0.0000
iter:  72 06:46:41   -11.937599c -2.21       c   +0.0000
iter:  73 06:48:40   -11.937584c -1.92       c   -0.0000
iter:  74 06:50:29   -11.937317c -1.01       c   -0.0000
iter:  75 06:52:05   -11.937637c -3.20       c   -0.0000
iter:  76 06:52:34   -11.937640c -3.48       c   -0.0000
iter:  77 06:54:11   -11.937636c -2.50       c   -0.0000
iter:  78 06:56:11   -11.937605c -1.91       c   -0.0000
iter:  79 06:57:58   -11.937644c -2.79       c   -0.0000
iter:  80 06:59:59   -11.937651c -3.40       c   -0.0000
iter:  81 07:02:00   -11.937648c -2.80       c   -0.0000
iter:  82 07:04:01   -11.937648c -2.75       c   -0.0000
iter:  83 07:06:01   -11.937655c -3.67       c   -0.0000
iter:  84 07:07:38   -11.937655c -3.43       c   -0.0000
iter:  85 07:08:52   -11.937653c -3.01       c   -0.0000
iter:  86 07:10:17   -11.937657c -4.16       c   -0.0000
iter:  87 07:11:32   -11.937657c -4.30       c   -0.0000
iter:  88 07:12:58   -11.937657c -3.79       c   -0.0000
iter:  89 07:14:24   -11.937658c -4.68       c   -0.0000
iter:  90 07:15:49   -11.937657c -3.82       c   -0.0000
iter:  91 07:17:04   -11.937657c -3.79       c   -0.0000
iter:  92 07:18:29   -11.937658c -4.28       c   -0.0000
iter:  93 07:20:29   -11.937658c -4.56       c   -0.0000
iter:  94 07:21:56   -11.937658c -4.72       c   -0.0000
iter:  95 07:23:23   -11.937658c -4.53       c   -0.0000
iter:  96 07:25:23   -11.937657c -3.57       c   -0.0000
iter:  97 07:25:52   -11.937658c -4.76       c   -0.0000
iter:  98 07:27:07   -11.937658c -5.07       c   -0.0000
iter:  99 07:27:36   -11.937658c -4.85       c   -0.0000
iter: 100 07:29:01   -11.937658c -4.97       c   -0.0000
iter: 101 07:30:38   -11.937658c -5.20       c   -0.0000
iter: 102 07:32:03   -11.937658c -4.99       c   -0.0000
iter: 103 07:33:40   -11.937658c -5.14       c   -0.0000
iter: 104 07:35:39   -11.937658c -4.87       c   -0.0000
iter: 105 07:36:54   -11.937658c -4.67       c   -0.0000
iter: 106 07:38:31   -11.937658c -5.17       c   -0.0000
iter: 107 07:40:08   -11.937658c -5.24       c   -0.0000
iter: 108 07:41:45   -11.937658c -4.62       c   -0.0000
iter: 109 07:43:22   -11.937658c -5.38       c   -0.0000
iter: 110 07:44:59   -11.937658c -5.27       c   -0.0000
iter: 111 07:46:48   -11.937658c -5.29       c   -0.0000
iter: 112 07:48:26   -11.937658c -5.69       c   -0.0000
iter: 113 07:49:34   -11.937658c -5.45       c   -0.0000
iter: 114 07:50:50   -11.937658c -5.07       c   -0.0000
iter: 115 07:51:57   -11.937658c -5.80       c   -0.0000
iter: 116 07:53:05   -11.937658c -4.75       c   -0.0000
iter: 117 07:54:22   -11.937658c -6.27       c   -0.0000
iter: 118 07:55:29   -11.937658c -5.79       c   -0.0000
iter: 119 07:55:51   -11.937658c -6.30       c   -0.0000
iter: 120 07:57:05   -11.937658c -4.53       c   -0.0000
iter: 121 07:58:10   -11.937658c -5.12       c   -0.0000
iter: 122 07:59:43   -11.937658c -4.29       c   -0.0000
iter: 123 08:00:58   -11.937658c -4.87       c   -0.0000
iter: 124 08:02:05   -11.937658c -5.22       c   -0.0000
iter: 125 08:02:27   -11.937658c -5.94       c   -0.0000
iter: 126 08:03:41   -11.937658c -5.83       c   -0.0000
iter: 127 08:04:05   -11.937658c -5.71       c   -0.0000
iter: 128 08:04:26   -11.937658c -5.95       c   -0.0000
iter: 129 08:04:47   -11.937658c -5.85       c   -0.0000
iter: 130 08:05:08   -11.937658c -6.35       c   -0.0000
iter: 131 08:05:31   -11.937658c -5.70       c   -0.0000
iter: 132 08:05:48   -11.937658c -5.63       c   -0.0000
iter: 133 08:06:55   -11.937658c -5.77       c   -0.0000
iter: 134 08:07:15   -11.937658c -5.84       c   -0.0000
iter: 135 08:08:29   -11.937658c -4.14       c   -0.0000
iter: 136 08:10:09   -11.937658c -5.99       c   -0.0000
iter: 137 08:11:23   -11.937658c -6.98       c   -0.0000
iter: 138 08:11:46   -11.937658c -7.25       c   -0.0000
iter: 139 08:12:09   -11.937658c -6.04       c   -0.0000
iter: 140 08:12:31   -11.937658c -7.29       c   -0.0000
iter: 141 08:12:53   -11.937658c -6.63       c   -0.0000
iter: 142 08:13:17   -11.937658c -6.94       c   -0.0000
iter: 143 08:13:40   -11.937658c -6.65       c   -0.0000
iter: 144 08:14:03   -11.937658c -6.64       c   -0.0000
iter: 145 08:14:24   -11.937658c -7.25       c   -0.0000
iter: 146 08:14:43   -11.937658c -7.22       c   -0.0000
iter: 147 08:15:05   -11.937658c -7.05       c   -0.0000
iter: 148 08:15:27   -11.937658c -7.08       c   -0.0000
iter: 149 08:15:50   -11.937658c -7.16       c   -0.0000
iter: 150 08:16:12   -11.937658c -6.84       c   -0.0000
iter: 151 08:16:34   -11.937658c -6.71       c   -0.0000
iter: 152 08:16:56   -11.937658c -6.70       c   -0.0000
iter: 153 08:17:19   -11.937658c -6.68       c   -0.0000
iter: 154 08:17:41   -11.937658c -7.44c      c   -0.0000

Occupied states converged after 1286 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  08:17:47  -12.030752     7.3e+00
iter:   2  08:17:56  -12.081287     5.9e+00
iter:   3  08:18:06  -12.123593     5.0e+00
iter:   4  08:18:14  -12.197220     3.7e+00
iter:   5  08:18:23  -12.415198     2.8e+01
iter:   6  08:18:32  -12.484319     2.5e+01
iter:   7  08:18:43  -12.533297     4.2e+00
iter:   8  08:18:52  -12.523966     3.6e+00
iter:   9  08:19:02  -12.526273     7.2e+00
iter:  10  08:19:12  -12.512057     5.8e+00
iter:  11  08:19:22  -12.539832     5.4e+00
iter:  12  08:19:32  -12.563413     3.4e+00
iter:  13  08:19:41  -12.567933     3.0e+00
iter:  14  08:19:51  -12.583268     2.0e+00
iter:  15  08:20:00  -12.598994     7.4e-01
iter:  16  08:20:10  -12.614190     8.4e-01
iter:  17  08:20:20  -12.634237     2.6e+00
iter:  18  08:20:30  -12.648480     1.0e+00
iter:  19  08:20:41  -12.661712     4.9e+00
iter:  20  08:20:50  -12.664368     4.5e+00
iter:  21  08:20:59  -12.662836     2.1e+01
iter:  22  08:21:10  -12.646118     2.9e+01
iter:  23  08:21:20  -12.606408     4.6e+01
iter:  24  08:21:31  -12.646535     2.9e+01
iter:  25  08:21:41  -12.664834     1.8e+01
iter:  26  08:21:51  -12.648621     2.4e+01
iter:  27  08:22:01  -12.617590     2.9e+01
iter:  28  08:22:08  -12.588769     4.3e+01
iter:  29  08:22:17  -12.538231     6.3e+01
iter:  30  08:22:28  -12.469955     8.7e+01
iter:  31  08:22:38  -12.395953     1.2e+02
iter:  32  08:22:46  -12.309757     1.6e+02
iter:  33  08:22:50  -12.214076     2.2e+02
iter:  34  08:22:59  -12.105944     3.0e+02
iter:  35  08:23:07  -11.983776     4.1e+02
iter:  36  08:23:16  -11.845437     5.6e+02
iter:  37  08:23:26  -11.689134     7.5e+02
iter:  38  08:23:35  -11.513204     9.8e+02
iter:  39  08:23:45  -11.316090     1.3e+03
iter:  40  08:23:56  -11.096173     1.6e+03
iter:  41  08:24:06  -10.851571     1.9e+03
iter:  42  08:24:16  -10.580001     2.3e+03
iter:  43  08:24:27  -10.278997     2.8e+03
iter:  44  08:24:37   -9.946739     3.3e+03
iter:  45  08:24:48   -9.583492     3.7e+03
iter:  46  08:24:58   -9.194345     4.2e+03
iter:  47  08:25:09   -8.793816     4.6e+03
iter:  48  08:25:18   -8.411654     4.9e+03
iter:  49  08:25:29   -8.093089     5.0e+03
iter:  50  08:25:39   -7.869195     5.2e+03
iter:  51  08:25:49   -7.683523     5.5e+03
iter:  52  08:26:00   -7.494637     6.0e+03
iter:  53  08:26:09   -7.284736     6.5e+03
iter:  54  08:26:20   -5.922914     9.2e+03
iter:  55  08:26:30   -3.510323     1.4e+04
iter:  56  08:26:40   -0.855904     1.8e+04
iter:  57  08:26:49    1.702170     2.3e+04
iter:  58  08:26:59    4.068793     2.7e+04
iter:  59  08:27:10    6.185151     3.0e+04
iter:  60  08:27:20    7.031546     1.5e+04
iter:  61  08:27:30    9.310635     3.2e+04
iter:  62  08:27:40   10.336431     3.5e+04
iter:  63  08:27:51   11.707900     4.0e+04
iter:  64  08:28:00   13.719846     4.6e+04
iter:  65  08:28:10   16.487628     5.2e+04
iter:  66  08:28:17   19.937675     5.8e+04
iter:  67  08:28:26   23.971884     6.4e+04
iter:  68  08:28:36   28.711994     6.9e+04
iter:  69  08:28:45   34.683280     7.5e+04
iter:  70  08:28:54   41.977056     8.2e+04
iter:  71  08:29:03   50.474617     9.0e+04
iter:  72  08:29:13   60.090451     9.7e+04
iter:  73  08:29:22   70.548683     1.0e+05
iter:  74  08:29:28   81.549983     1.0e+05
iter:  75  08:29:38   93.072150     1.0e+05
iter:  76  08:29:48  105.476785     9.5e+04
iter:  77  08:29:58  118.831345     8.8e+04
iter:  78  08:30:08  132.827133     8.4e+04
iter:  79  08:30:19  149.460967     8.9e+04
iter:  80  08:30:30  165.098788     9.9e+04
iter:  81  08:30:40  188.439547     1.2e+05
iter:  82  08:30:50  239.671778     1.6e+05
iter:  83  08:30:58  286.176967     2.0e+05
iter:  84  08:31:09  322.088727     7.5e+04
iter:  85  08:31:17  325.663967     9.4e+04
iter:  86  08:31:23  326.539247     1.1e+05
iter:  87  08:31:34  325.362819     1.3e+05
iter:  88  08:31:43  321.236501     1.4e+05
iter:  89  08:31:51  314.478763     1.5e+05
iter:  90  08:32:00  308.130490     1.7e+05
iter:  91  08:32:10  304.181547     1.8e+05
iter:  92  08:32:19  304.336846     1.8e+05
iter:  93  08:32:29  310.327450     1.9e+05
iter:  94  08:32:39  323.079514     1.9e+05
iter:  95  08:32:49  342.954861     1.8e+05
iter:  96  08:33:00  370.257939     1.7e+05
iter:  97  08:33:09  404.615997     1.6e+05
iter:  98  08:33:18  444.104190     1.4e+05
iter:  99  08:33:28  484.771022     1.2e+05
iter: 100  08:33:37  523.833547     1.2e+05

LUMO did not converged after 100 iterations

Converged after 154 iterations.

Dipole moment: (0.368539, -0.213053, 0.301542) |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,  0.002239)
   2 H  ( 0.000000,  0.000000, -0.002839)
   3 H  ( 0.000000,  0.000000,  0.002225)

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

Kinetic:        +17.447466
Potential:      -17.064874
External:        +0.000000
XC:             -12.569785
Entropy (-ST):   +0.000000
Local:           +0.249535
SIC:             +0.000000
--------------------------
Free energy:    -11.937658
Extrapolated:   -11.937658

Spin contamination: 0.954290 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.18260    1.00000    -27.20377    1.00000
    1    -16.32672    1.00000    -16.73853    1.00000
    2    -16.19797    1.00000    -16.41844    1.00000
    3     -1.61018    1.00000    -13.81894    1.00000
    4     11.55046    0.00000      3.42195    0.00000
    5     24.59496    0.00000      3.76288    0.00000
    6     79.76088    0.00000      4.06522    0.00000
    7    103.35223    0.00000      4.87100    0.00000
    8   2733.88968    0.00000      5.76969    0.00000
    9   2850.05084    0.00000      8.51261    0.00000
   10   2868.44877    0.00000     11.64268    0.00000
   11   2934.11162    0.00000     29.59388    0.00000
   12   2986.03972    0.00000     39.31193    0.00000
   13   3044.27360    0.00000   1050.39025    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.575     1.575   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.695     0.052   0.0% |
 Atomic:                                     0.278     0.278   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.052     0.052   0.0% |
 Communicate:                                0.263     0.263   0.0% |
 Hartree integrate/restrict:                 0.883     0.883   0.0% |
 Poisson:                                    4.456     0.151   0.0% |
  Communicate from 1D:                       0.719     0.719   0.0% |
  Communicate from 2D:                       0.629     0.629   0.0% |
  Communicate to 1D:                         0.678     0.678   0.0% |
  Communicate to 2D:                         0.813     0.813   0.0% |
  FFT 1D:                                    0.472     0.472   0.0% |
  FFT 2D:                                    0.995     0.995   0.0% |
 XC 3D grid:                                18.619    18.619   0.1% |
 vbar:                                       0.091     0.091   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               21132.094    19.690   0.1% |
 Apply hamiltonian:                          9.332     9.332   0.0% |
 Density:                                    0.656     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.532     0.532   0.0% |
  Multipole moments:                         0.016     0.016   0.0% |
  Pseudo density:                            0.106     0.106   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               21081.501   169.969   0.8% |
  Apply hamiltonian:                        52.322    52.322   0.2% |
  Density:                                  14.196     0.001   0.0% |
   Atomic density matrices:                  0.588     0.588   0.0% |
   Mix:                                     11.304    11.304   0.1% |
   Multipole moments:                        0.704     0.704   0.0% |
   Pseudo density:                           1.600     1.599   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                   3716.147  3716.147  17.5% |------|
  Hamiltonian:                             227.768     0.338   0.0% |
   Atomic:                                   2.478     2.478   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.875     0.875   0.0% |
   Communicate:                              2.269     2.269   0.0% |
   Hartree integrate/restrict:               8.569     8.569   0.0% |
   New Kinetic Energy:                      15.653    15.653   0.1% |
   Poisson:                                 38.494     1.529   0.0% |
    Communicate from 1D:                     6.083     6.083   0.0% |
    Communicate from 2D:                     5.825     5.825   0.0% |
    Communicate to 1D:                       5.791     5.791   0.0% |
    Communicate to 2D:                       6.269     6.269   0.0% |
    FFT 1D:                                  4.005     4.005   0.0% |
    FFT 2D:                                  8.993     8.993   0.0% |
   XC 3D grid:                             158.361   158.361   0.7% |
   vbar:                                     0.731     0.731   0.0% |
  Inner loop:                            16687.173   348.937   1.6% ||
   Energy and gradients:                  3032.116    36.634   0.2% |
    Unitary gradients:                     204.285   204.285   1.0% |
    e/g grid calculations:                2791.197    70.276   0.3% |
     Apply hamiltonian:                   2720.921  2720.921  12.8% |----|
   Unitary matrix:                           1.020     1.020   0.0% |
   Update Kohn-Sham energy:              13305.099    26.804   0.1% |
    Density:                               692.801     0.044   0.0% |
     Atomic density matrices:               23.001    23.001   0.1% |
     Mix:                                  563.164   563.164   2.7% ||
     Multipole moments:                     27.437    27.437   0.1% |
     Pseudo density:                        79.155    79.106   0.4% |
      Symmetrize density:                    0.048     0.048   0.0% |
    Hamiltonian:                         12585.494    13.630   0.1% |
     Atomic:                               125.408   125.402   0.6% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:         35.986    35.986   0.2% |
     Communicate:                          113.821   113.821   0.5% |
     Hartree integrate/restrict:           406.391   406.391   1.9% ||
     New Kinetic Energy:                   851.656   851.656   4.0% |-|
     Poisson:                             1877.230    85.043   0.4% |
      Communicate from 1D:                 294.841   294.841   1.4% ||
      Communicate from 2D:                 285.799   285.799   1.3% ||
      Communicate to 1D:                   276.014   276.014   1.3% ||
      Communicate to 2D:                   299.219   299.219   1.4% ||
      FFT 1D:                              200.512   200.512   0.9% |
      FFT 2D:                              435.802   435.802   2.1% ||
     XC 3D grid:                          9122.986  9122.986  43.0% |----------------|
     vbar:                                  38.387    38.387   0.2% |
  LUMO gradient:                           147.406    37.014   0.2% |
   Apply hamiltonian:                      110.391   110.391   0.5% |
  Orthonormalize:                           66.520     0.148   0.0% |
   Orthonormalize:                           0.356     0.000   0.0% |
    calc_s_matrix:                           0.081     0.081   0.0% |
    inverse-cholesky:                        0.055     0.055   0.0% |
    projections:                             0.029     0.029   0.0% |
    rotate_psi_s:                            0.192     0.192   0.0% |
   calc_s_matrix:                           14.110    14.110   0.1% |
   inverse-cholesky:                        12.677    12.677   0.1% |
   projections:                             12.878    12.878   0.1% |
   rotate_psi_s:                            26.350    26.350   0.1% |
 Hamiltonian:                               11.601     0.004   0.0% |
  Atomic:                                    0.115     0.115   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.025     0.025   0.0% |
  Communicate:                               0.111     0.111   0.0% |
  Hartree integrate/restrict:                0.396     0.396   0.0% |
  New Kinetic Energy:                        0.854     0.854   0.0% |
  Poisson:                                   1.912     0.062   0.0% |
   Communicate from 1D:                      0.285     0.285   0.0% |
   Communicate from 2D:                      0.362     0.362   0.0% |
   Communicate to 1D:                        0.263     0.263   0.0% |
   Communicate to 2D:                        0.301     0.301   0.0% |
   FFT 1D:                                   0.217     0.217   0.0% |
   FFT 2D:                                   0.422     0.422   0.0% |
  XC 3D grid:                                8.129     8.129   0.0% |
  vbar:                                      0.056     0.056   0.0% |
 Inner loop:                                 8.966     0.407   0.0% |
  Energy and gradients:                      1.636     0.026   0.0% |
   Unitary gradients:                        0.105     0.105   0.0% |
   e/g grid calculations:                    1.505     0.040   0.0% |
    Apply hamiltonian:                       1.465     1.465   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   6.922     0.025   0.0% |
   Density:                                  0.364     0.000   0.0% |
    Atomic density matrices:                 0.017     0.017   0.0% |
    Mix:                                     0.312     0.312   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.035     0.035   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              6.533     0.005   0.0% |
    Atomic:                                  0.078     0.078   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.016     0.016   0.0% |
    Communicate:                             0.056     0.056   0.0% |
    Hartree integrate/restrict:              0.237     0.237   0.0% |
    New Kinetic Energy:                      0.435     0.435   0.0% |
    Poisson:                                 1.036     0.030   0.0% |
     Communicate from 1D:                    0.183     0.183   0.0% |
     Communicate from 2D:                    0.139     0.139   0.0% |
     Communicate to 1D:                      0.146     0.146   0.0% |
     Communicate to 2D:                      0.166     0.166   0.0% |
     FFT 1D:                                 0.120     0.120   0.0% |
     FFT 2D:                                 0.252     0.252   0.0% |
    XC 3D grid:                              4.643     4.643   0.0% |
    vbar:                                    0.027     0.027   0.0% |
 Orthonormalize:                             0.314     0.000   0.0% |
  Orthonormalize:                            0.314     0.000   0.0% |
   calc_s_matrix:                            0.062     0.062   0.0% |
   inverse-cholesky:                         0.077     0.077   0.0% |
   projections:                              0.052     0.052   0.0% |
   rotate_psi_s:                             0.122     0.122   0.0% |
 projections:                                0.035     0.035   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      33.814    33.814   0.2% |
-------------------------------------------------------------------
Total:                                             21192.181 100.0%

Memory usage: 2.26 GiB
Date: Wed Jul 19 08:33:51 2023
