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

User:   aes38@compute-38
Date:   Wed Jul 19 13:18:02 2023
Arch:   x86_64
Pid:    279019
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: 1762.79 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 13:22:17    -9.062863  +1.10       c   -2.0000
iter:   2 13:26:23   -10.309644  +0.66       c   -2.0000
iter:   3 13:29:36   -10.934592  -0.16       c   -2.0000
iter:   4 13:32:30   -11.025373  -0.65       c   -2.0000
iter:   5 13:36:59   -11.150073  -0.03       c   -2.0000
iter:   6 13:40:31   -11.224181  +0.68       c   -2.0000
iter:   7 13:44:02   -11.331458  +1.12       c   -2.0000
iter:   8 13:47:31   -10.626899  +2.49       c   -2.0000
iter:   9 13:52:49   -11.446523  +1.40       c   -2.0000
iter:  10 13:56:50   -11.557165  +0.23       c   -2.0000
iter:  11 14:00:34   -11.577561  +0.16       c   -2.0000
iter:  12 14:04:15   -11.593516  +0.53       c   -2.0000
iter:  13 14:07:40   -11.588400  +0.86       c   -2.0000
iter:  14 14:11:07   -11.609854  -0.37       c   -2.0000
iter:  15 14:15:08   -11.616837  -0.26       c   -2.0000
iter:  16 14:20:05   -11.423850  +1.76       c   -2.0000
iter:  17 14:24:30   -11.355806  +1.62       c   -2.0000
iter:  18 14:28:54   -11.244146  +1.70       c   -2.0000
iter:  19 14:32:58   -11.269860  +1.29       c   -2.0000
iter:  20 14:36:33   -11.311845  +1.23       c   -2.0000
iter:  21 14:39:55   -11.322356  +1.57       c   -2.0000
iter:  22 14:43:58   -11.143240  +2.19       c   -2.0000
iter:  23 14:47:48   -11.399326  +2.02       c   -2.0000
iter:  24 14:51:52   -11.195129  +2.32       c   -2.0000
iter:  25 14:55:39   -11.410012  +2.07       c   -2.0000
iter:  26 14:59:38   -11.782946  +1.40       c   -2.0000
iter:  27 15:03:36   -11.905799  +0.95       c   -2.0000
iter:  28 15:06:38   -11.940031  +0.46       c   -2.0000
iter:  29 15:09:40   -11.956336  +0.44       c   -2.0000
iter:  30 15:13:10   -11.784311  +1.86       c   -2.0000
iter:  31 15:17:07   -11.961257  +0.92       c   -2.0000
iter:  32 15:20:22   -11.989813  -0.03       c   -2.0000
iter:  33 15:23:10   -11.991253  +0.05       c   -2.0000
iter:  34 15:26:36   -11.977938  +0.86       c   -2.0000
iter:  35 15:28:57   -11.974207  +0.96       c   -2.0000
iter:  36 15:31:20   -12.000853  -0.52       c   -2.0000
iter:  37 15:33:42   -12.000809  -0.20       c   -2.0000
iter:  38 15:36:04   -11.997070c +0.38       c   -2.0000
iter:  39 15:38:26   -11.999026c +0.32       c   -2.0000
iter:  40 15:41:01   -11.888082  +1.58       c   -2.0000
iter:  41 15:43:35   -12.004364  -0.06       c   -2.0000
iter:  42 15:45:45   -12.007478  -1.27       c   -2.0000
iter:  43 15:47:55   -12.007632c -0.52       c   -2.0000
iter:  44 15:50:40   -12.003461  +0.28       c   -2.0000
iter:  45 15:53:36   -12.007185  +0.01       c   -2.0000
iter:  46 15:56:30   -12.009842  -0.46       c   -2.0000
iter:  47 15:58:52   -12.010167c -0.34       c   -2.0000
iter:  48 16:02:10   -12.004915  +0.35       c   -2.0000
iter:  49 16:04:43   -12.009177  +0.01       c   -2.0000
iter:  50 16:06:56   -12.012472  -0.97       c   -2.0000
iter:  51 16:09:07   -12.012923c -1.35       c   -2.0000
iter:  52 16:11:06   -12.012592c -0.61       c   -2.0000
iter:  53 16:14:03   -12.011620c -0.19       c   -2.0000
iter:  54 16:16:14   -12.013492c -1.00       c   -2.0000
iter:  55 16:19:11   -12.013661c -0.90       c   -2.0000
iter:  56 16:21:21   -12.012141c -0.15       c   -2.0000
iter:  57 16:23:20   -12.014052c -1.10       c   -2.0000
iter:  58 16:25:19   -12.014285c -1.64       c   -2.0000
iter:  59 16:26:56   -12.014309c -1.52       c   -2.0000
iter:  60 16:29:18   -12.012656c -0.20       c   -2.0000
iter:  61 16:30:55   -12.014449c -1.79       c   -2.0000
iter:  62 16:32:31   -12.014484c -1.83       c   -2.0000
iter:  63 16:34:19   -12.014392c -1.20       c   -2.0000
iter:  64 16:36:18   -12.013006c -0.23       c   -2.0000
iter:  65 16:38:18   -12.014505c -1.19       c   -2.0000
iter:  66 16:40:18   -12.014697c -1.92       c   -2.0000
iter:  67 16:42:17   -12.014576c -1.16       c   -2.0000
iter:  68 16:44:50   -12.014264c -0.69       c   -2.0000
iter:  69 16:47:12   -12.014516c -0.95       c   -2.0000
iter:  70 16:49:00   -12.014868c -2.23       c   -2.0000
iter:  71 16:50:38   -12.014878c -2.24       c   -2.0000
iter:  72 16:52:39   -12.014874c -1.88       c   -2.0000
iter:  73 16:54:50   -12.014519c -0.89       c   -2.0000
iter:  74 16:56:38   -12.014906c -2.05       c   -2.0000
iter:  75 16:58:15   -12.014938c -3.31       c   -2.0000
iter:  76 16:59:52   -12.014935c -2.59       c   -2.0000
iter:  77 17:01:30   -12.014916c -2.00       c   -2.0000
iter:  78 17:03:06   -12.014935c -2.40       c   -2.0000
iter:  79 17:04:31   -12.014948c -3.94       c   -2.0000
iter:  80 17:05:56   -12.014948c -3.40       c   -2.0000
iter:  81 17:07:33   -12.014948c -3.23       c   -2.0000
iter:  82 17:08:59   -12.014949c -3.34       c   -2.0000
iter:  83 17:10:59   -12.014944c -2.62       c   -2.0000
iter:  84 17:11:28   -12.014951c -3.49       c   -2.0000
iter:  85 17:12:53   -12.014952c -4.02       c   -2.0000
iter:  86 17:14:19   -12.014951c -3.33       c   -2.0000
iter:  87 17:15:57   -12.014947c -2.71       c   -2.0000
iter:  88 17:17:35   -12.014952c -3.49       c   -2.0000
iter:  89 17:19:12   -12.014950c -2.84       c   -2.0000
iter:  90 17:20:50   -12.014947c -2.63       c   -2.0000
iter:  91 17:22:28   -12.014954c -3.80       c   -2.0000
iter:  92 17:22:58   -12.014954c -4.41       c   -2.0000
iter:  93 17:23:26   -12.014954c -4.24       c   -2.0000
iter:  94 17:25:04   -12.014952c -3.10       c   -2.0000
iter:  95 17:26:41   -12.014953c -3.43       c   -2.0000
iter:  96 17:27:10   -12.014953c -3.15       c   -2.0000
iter:  97 17:28:47   -12.014954c -3.87       c   -2.0000
iter:  98 17:29:16   -12.014955c -4.61       c   -2.0000
iter:  99 17:30:54   -12.014955c -4.39       c   -2.0000
iter: 100 17:32:31   -12.014955c -4.10       c   -2.0000
iter: 101 17:32:59   -12.014955c -4.60       c   -2.0000
iter: 102 17:34:25   -12.014955c -4.73       c   -2.0000
iter: 103 17:34:54   -12.014955c -4.93       c   -2.0000
iter: 104 17:35:23   -12.014955c -4.25       c   -2.0000
iter: 105 17:35:52   -12.014954c -3.39       c   -2.0000
iter: 106 17:36:21   -12.014955c -4.74       c   -2.0000
iter: 107 17:36:50   -12.014955c -5.88       c   -2.0000
iter: 108 17:37:20   -12.014955c -4.80       c   -2.0000
iter: 109 17:37:48   -12.014955c -4.66       c   -2.0000
iter: 110 17:38:18   -12.014955c -4.86       c   -2.0000
iter: 111 17:39:43   -12.014955c -5.11       c   -2.0000
iter: 112 17:41:20   -12.014954c -3.54       c   -2.0000
iter: 113 17:41:48   -12.014955c -3.84       c   -2.0000
iter: 114 17:43:03   -12.014954c -3.71       c   -2.0000
iter: 115 17:43:31   -12.014955c -3.83       c   -2.0000
iter: 116 17:45:08   -12.014950c -2.86       c   -2.0000
iter: 117 17:46:35   -12.014954c -3.75       c   -2.0000
iter: 118 17:48:12   -12.014955c -5.36       c   -2.0000
iter: 119 17:48:40   -12.014955c -5.72       c   -2.0000
iter: 120 17:49:09   -12.014955c -5.03       c   -2.0000
iter: 121 17:50:45   -12.014955c -4.25       c   -2.0000
iter: 122 17:51:13   -12.014955c -4.89       c   -2.0000
iter: 123 17:52:39   -12.014955c -4.54       c   -2.0000
iter: 124 17:53:08   -12.014955c -6.82       c   -2.0000
iter: 125 17:53:37   -12.014955c -4.76       c   -2.0000
iter: 126 17:54:06   -12.014955c -4.91       c   -2.0000
iter: 127 17:54:35   -12.014955c -5.34       c   -2.0000
iter: 128 17:55:04   -12.014955c -5.45       c   -2.0000
iter: 129 17:55:34   -12.014955c -5.10       c   -2.0000
iter: 130 17:56:03   -12.014955c -5.88       c   -2.0000
iter: 131 17:56:32   -12.014955c -5.54       c   -2.0000
iter: 132 17:57:01   -12.014955c -5.30       c   -2.0000
iter: 133 17:57:31   -12.014955c -5.77       c   -2.0000
iter: 134 17:58:00   -12.014955c -5.90       c   -2.0000
iter: 135 17:58:28   -12.014955c -6.51       c   -2.0000
iter: 136 17:58:58   -12.014955c -6.78       c   -2.0000
iter: 137 17:59:27   -12.014955c -6.60       c   -2.0000
iter: 138 17:59:56   -12.014955c -7.12       c   -2.0000
iter: 139 18:00:25   -12.014955c -6.25       c   -2.0000
iter: 140 18:00:54   -12.014955c -6.69       c   -2.0000
iter: 141 18:01:22   -12.014955c -6.98       c   -2.0000
iter: 142 18:01:52   -12.014955c -6.79       c   -2.0000
iter: 143 18:02:21   -12.014955c -5.57       c   -2.0000
iter: 144 18:02:44   -12.014955c -6.40       c   -2.0000
iter: 145 18:03:06   -12.014955c -6.30       c   -2.0000
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iter: 149 18:06:16   -12.014953c -4.16       c   -2.0000
iter: 150 18:08:19   -12.014955c -5.10       c   -2.0000
iter: 151 18:08:43   -12.014955c -3.84       c   -2.0000
iter: 152 18:10:33   -12.014950c -2.97       c   -2.0000
iter: 153 18:12:23   -12.014955c -5.21       c   -2.0000
iter: 154 18:13:29   -12.014955c -4.15       c   -2.0000
iter: 155 18:15:30   -12.014931c -2.23       c   -2.0000
iter: 156 18:17:37   -12.014953c -4.26       c   -2.0000
iter: 157 18:19:36   -12.014950c -2.78       c   -2.0000
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iter: 159 18:22:07   -12.014955c -5.13       c   -2.0000
iter: 160 18:24:16   -12.014903c -1.78       c   -2.0000
iter: 161 18:26:25   -12.014955c -3.82       c   -2.0000
iter: 162 18:26:47   -12.014955c -5.50       c   -2.0000
iter: 163 18:27:11   -12.014955c -4.85       c   -2.0000
iter: 164 18:29:46   -11.974343  +0.90       c   -2.0000
iter: 165 18:32:23   -12.013342  -0.48       c   -2.0000
iter: 166 18:35:01   -12.012995  -0.34       c   -2.0000
iter: 167 18:37:42   -12.012606c -0.31       c   -2.0000
iter: 168 18:40:37   -12.012409c -0.50       c   -2.0000
iter: 169 18:43:40   -12.011002c -0.35       c   -2.0000
iter: 170 18:46:45   -12.012740c -0.68       c   -2.0000
iter: 171 18:49:34   -12.010380c +0.00       c   -2.0000
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iter: 173 18:55:06   -11.996378  +0.64       c   -2.0000
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iter: 176 19:02:39   -12.012282  -0.16       c   -2.0000
iter: 177 19:05:32   -12.013178  -0.55       c   -2.0000
iter: 178 19:08:26   -12.013678c -1.28       c   -2.0000
iter: 179 19:11:27   -11.975000  +1.03       c   -2.0000
iter: 180 19:15:08   -11.946302  +1.30       c   -2.0000
iter: 181 19:18:28   -11.964934  +1.10       c   -2.0000
iter: 182 19:22:18   -11.971470  +1.09       c   -2.0000
iter: 183 19:25:50   -11.975795  +0.90       c   -2.0000
iter: 184 19:30:25   -11.918794  +1.38       c   -2.0000
iter: 185 19:33:59   -11.884094  +1.52       c   -2.0000
iter: 186 19:37:17   -11.861325  +1.62       c   -2.0000
iter: 187 19:40:14   -11.889281  +1.49       c   -2.0000
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iter: 195 20:01:21   -12.014940c -3.73       c   -2.0000
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iter: 771 05:28:54   -12.014955c -6.80       c   -2.0000
iter: 772 05:29:00   -12.014955c -6.56       c   -2.0000
iter: 773 05:29:06   -12.014955c -6.90       c   -2.0000
iter: 774 05:29:12   -12.014955c -6.27       c   -2.0000
iter: 775 05:29:18   -12.014955c -7.50c      c   -2.0000

Occupied states converged after 6250 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  05:29:19  -12.599049     8.0e+01
iter:   2  05:29:21  -12.665053     1.5e+01
iter:   3  05:29:22  -12.684229     1.7e+01
iter:   4  05:29:24  -12.758472     1.6e+01
iter:   5  05:29:25  -12.785466     1.3e+01
iter:   6  05:29:27  -12.789363     2.5e+01
iter:   7  05:29:28  -12.784005     2.0e+01
iter:   8  05:29:30  -12.785058     1.1e+01
iter:   9  05:29:31  -12.777419     5.3e+00
iter:  10  05:29:33  -12.780924     1.5e+01
iter:  11  05:29:35  -12.777696     1.8e+01
iter:  12  05:29:36  -12.788847     2.7e+01
iter:  13  05:29:38  -12.791286     3.0e+01
iter:  14  05:29:40  -12.814632     3.7e+00
iter:  15  05:29:42  -12.822484     1.8e+01
iter:  16  05:29:43  -12.834250     9.5e+00
iter:  17  05:29:45  -12.854817     4.4e+00
iter:  18  05:29:46  -12.814633     1.5e+02
iter:  19  05:29:48  -12.802825     1.9e+02
iter:  20  05:29:49  -12.782756     2.1e+02
iter:  21  05:29:51  -12.777682     1.9e+02
iter:  22  05:29:53  -12.704513     3.0e+02
iter:  23  05:29:54  -12.607489     4.6e+02
iter:  24  05:29:56  -12.497106     6.4e+02
iter:  25  05:29:57  -12.393159     7.8e+02
iter:  26  05:29:59  -12.262498     9.8e+02
iter:  27  05:30:00  -12.053580     1.4e+03
iter:  28  05:30:02  -11.768805     1.9e+03
iter:  29  05:30:03  -11.379822     2.7e+03
iter:  30  05:30:05  -10.864421     3.9e+03
iter:  31  05:30:06  -10.200087     5.4e+03
iter:  32  05:30:08   -9.370317     7.3e+03
iter:  33  05:30:10   -8.365333     9.7e+03
iter:  34  05:30:11   -7.181456     1.3e+04
iter:  35  05:30:13   -5.821177     1.6e+04
iter:  36  05:30:14   -4.296213     2.0e+04
iter:  37  05:30:16   -2.630131     2.4e+04
iter:  38  05:30:17   -0.857392     2.8e+04
iter:  39  05:30:19    0.297399     4.2e+03
iter:  40  05:30:21    0.530881     4.6e+03
iter:  41  05:30:22    0.763022     5.2e+03
iter:  42  05:30:24    1.017621     5.8e+03
iter:  43  05:30:25    1.335808     6.6e+03
iter:  44  05:30:27    1.819500     7.8e+03
iter:  45  05:30:28    1.981215     8.3e+03
iter:  46  05:30:30    3.405683     1.2e+04
iter:  47  05:30:32    6.366243     2.1e+04
iter:  48  05:30:33   10.040437     3.1e+04
iter:  49  05:30:35   14.532217     4.3e+04
iter:  50  05:30:36   19.905194     5.8e+04
iter:  51  05:30:38   26.192531     7.5e+04
iter:  52  05:30:39   33.072238     9.3e+04
iter:  53  05:30:41   38.032346     1.1e+05
iter:  54  05:30:43   47.409142     1.3e+05
iter:  55  05:30:44   59.025214     1.6e+05
iter:  56  05:30:46   72.199014     1.9e+05
iter:  57  05:30:47   86.980088     2.2e+05
iter:  58  05:30:49  103.575353     2.5e+05
iter:  59  05:30:51  122.090253     2.7e+05
iter:  60  05:30:52  139.268490     3.2e+05
iter:  61  05:30:53  158.833552     3.6e+05
iter:  62  05:30:55  183.708808     3.9e+05
iter:  63  05:30:57  213.833482     4.1e+05
iter:  64  05:30:58  246.278783     3.4e+05
iter:  65  05:31:00  278.640276     3.6e+05
iter:  66  05:31:01  313.817535     3.8e+05
iter:  67  05:31:03  352.507345     4.1e+05
iter:  68  05:31:04  394.089127     4.5e+05
iter:  69  05:31:06  436.154975     4.8e+05
iter:  70  05:31:08  459.263376     3.1e+04
iter:  71  05:31:09  434.784519     3.7e+04
iter:  72  05:31:11  412.435614     4.2e+04
iter:  73  05:31:12  392.664646     4.0e+04
iter:  74  05:31:14  378.209675     3.3e+04
iter:  75  05:31:15  371.490953     2.5e+04
iter:  76  05:31:17  370.371100     2.1e+04
iter:  77  05:31:18  370.791305     2.0e+04
iter:  78  05:31:20  370.938982     2.1e+04
iter:  79  05:31:21  370.123438     2.3e+04
iter:  80  05:31:23  368.102875     2.5e+04
iter:  81  05:31:25  364.943853     2.7e+04
iter:  82  05:31:26  361.960348     2.8e+04
iter:  83  05:31:28  360.806628     2.7e+04
iter:  84  05:31:29  361.945017     2.6e+04
iter:  85  05:31:31  364.137154     2.6e+04
iter:  86  05:31:32  366.909111     2.7e+04
iter:  87  05:31:34  370.219886     2.8e+04
iter:  88  05:31:36  373.936667     3.0e+04
iter:  89  05:31:38  377.648330     3.3e+04
iter:  90  05:31:39  380.958982     3.6e+04
iter:  91  05:31:41  383.994639     4.0e+04
iter:  92  05:31:42  386.979739     4.5e+04
iter:  93  05:31:44  390.000125     5.1e+04
iter:  94  05:31:46  392.410215     5.7e+04
iter:  95  05:31:47  395.089628     6.2e+04
iter:  96  05:31:49  399.496983     6.2e+04
iter:  97  05:31:50  407.465374     6.4e+04
iter:  98  05:31:52  423.555642     7.3e+04
iter:  99  05:31:53  443.981506     8.4e+04
iter: 100  05:31:55  492.922870     1.1e+05

LUMO did not converged after 100 iterations

Converged after 775 iterations.

Dipole moment: (-0.394701, -0.228458, 0.323888) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489230)
   1 H  ( 0.000000,  0.000000, -0.008051)
   2 H  ( 0.000000,  0.000000, -0.008053)
   3 H  ( 0.000000,  0.000000, -0.000603)

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

Kinetic:        +18.036473
Potential:      -17.454096
External:        +0.000000
XC:             -12.847030
Entropy (-ST):   +0.000000
Local:           +0.249698
SIC:             +0.000000
--------------------------
Free energy:    -12.014955
Extrapolated:   -12.014955

Spin contamination: 0.017089 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.86945    1.00000    -27.10793    1.00000
    1    -16.09104    1.00000    -16.60234    1.00000
    2    -15.73549    1.00000    -16.45249    1.00000
    3      1.04467    0.00000    -13.69590    1.00000
    4      1.37854    0.00000     -1.60573    1.00000
    5      1.63085    0.00000     19.38573    0.00000
    6      1.81078    0.00000     96.93777    0.00000
    7      2.31638    0.00000    359.18699    0.00000
    8      2.46679    0.00000   2837.18696    0.00000
    9      4.97810    0.00000   2928.33353    0.00000
   10     20.23920    0.00000   2971.16853    0.00000
   11    233.20664    0.00000   3005.29996    0.00000
   12   2700.38396    0.00000   3022.14511    0.00000
   13   2963.73952    0.00000   3060.23043    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.583     1.583   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.778     0.054   0.0% |
 Atomic:                                     0.282     0.282   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.139     0.139   0.0% |
 Communicate:                                0.230     0.230   0.0% |
 Hartree integrate/restrict:                 0.856     0.856   0.0% |
 Poisson:                                    4.248     0.199   0.0% |
  Communicate from 1D:                       0.684     0.684   0.0% |
  Communicate from 2D:                       0.642     0.642   0.0% |
  Communicate to 1D:                         0.654     0.654   0.0% |
  Communicate to 2D:                         0.686     0.686   0.0% |
  FFT 1D:                                    0.403     0.403   0.0% |
  FFT 2D:                                    0.980     0.980   0.0% |
 XC 3D grid:                                18.882    18.882   0.0% |
 vbar:                                       0.088     0.088   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               58658.894    45.235   0.1% |
 Apply hamiltonian:                          8.587     8.587   0.0% |
 Density:                                    0.814     0.000   0.0% |
  Atomic density matrices:                   0.027     0.027   0.0% |
  Mix:                                       0.646     0.646   0.0% |
  Multipole moments:                         0.055     0.055   0.0% |
  Pseudo density:                            0.085     0.085   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               58588.265   445.480   0.8% |
  Apply hamiltonian:                         8.446     8.446   0.0% |
  Density:                                   2.350     0.000   0.0% |
   Atomic density matrices:                  0.086     0.086   0.0% |
   Mix:                                      1.904     1.904   0.0% |
   Multipole moments:                        0.078     0.078   0.0% |
   Pseudo density:                           0.282     0.282   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   7251.078  7251.078  12.3% |----|
  Hamiltonian:                              37.876     0.051   0.0% |
   Atomic:                                   0.367     0.367   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.144     0.144   0.0% |
   Communicate:                              0.401     0.401   0.0% |
   Hartree integrate/restrict:               1.395     1.395   0.0% |
   New Kinetic Energy:                       2.533     2.533   0.0% |
   Poisson:                                  6.574     0.326   0.0% |
    Communicate from 1D:                     1.016     1.016   0.0% |
    Communicate from 2D:                     0.860     0.860   0.0% |
    Communicate to 1D:                       1.023     1.023   0.0% |
    Communicate to 2D:                       1.047     1.047   0.0% |
    FFT 1D:                                  0.805     0.805   0.0% |
    FFT 2D:                                  1.497     1.497   0.0% |
   XC 3D grid:                              26.291    26.291   0.0% |
   vbar:                                     0.119     0.119   0.0% |
  Inner loop:                            50645.096  1143.894   1.9% ||
   Energy and gradients:                  8470.276   137.716   0.2% |
    Unitary gradients:                     631.363   631.363   1.1% |
    e/g grid calculations:                7701.197   229.676   0.4% |
     Apply hamiltonian:                   7471.521  7471.521  12.7% |----|
   Unitary matrix:                           3.575     3.575   0.0% |
   Update Kohn-Sham energy:              41027.351    71.696   0.1% |
    Density:                              2096.430     0.259   0.0% |
     Atomic density matrices:               77.268    77.268   0.1% |
     Mix:                                 1710.268  1710.268   2.9% ||
     Multipole moments:                     63.179    63.179   0.1% |
     Pseudo density:                       245.455   245.284   0.4% |
      Symmetrize density:                    0.171     0.171   0.0% |
    Hamiltonian:                         38859.224    48.642   0.1% |
     Atomic:                               384.627   384.597   0.7% |
      XC Correction:                         0.030     0.030   0.0% |
     Calculate atomic Hamiltonians:        117.086   117.086   0.2% |
     Communicate:                          329.393   329.393   0.6% |
     Hartree integrate/restrict:          1298.936  1298.936   2.2% ||
     New Kinetic Energy:                  2305.691  2305.691   3.9% |-|
     Poisson:                             6246.206   283.127   0.5% |
      Communicate from 1D:                1047.333  1047.333   1.8% ||
      Communicate from 2D:                1012.268  1012.268   1.7% ||
      Communicate to 1D:                   903.762   903.762   1.5% ||
      Communicate to 2D:                  1103.615  1103.615   1.9% ||
      FFT 1D:                              600.123   600.123   1.0% |
      FFT 2D:                             1295.978  1295.978   2.2% ||
     XC 3D grid:                         28007.460 28007.460  47.7% |------------------|
     vbar:                                 121.182   121.182   0.2% |
  LUMO gradient:                            51.557    16.824   0.0% |
   Apply hamiltonian:                       34.733    34.733   0.1% |
  Orthonormalize:                          146.381     0.409   0.0% |
   Orthonormalize:                           0.455     0.000   0.0% |
    calc_s_matrix:                           0.068     0.068   0.0% |
    inverse-cholesky:                        0.104     0.104   0.0% |
    projections:                             0.084     0.084   0.0% |
    rotate_psi_s:                            0.200     0.200   0.0% |
   calc_s_matrix:                           31.097    31.097   0.1% |
   inverse-cholesky:                        23.992    23.992   0.0% |
   projections:                             30.763    30.763   0.1% |
   rotate_psi_s:                            59.664    59.664   0.1% |
 Hamiltonian:                               11.957     0.024   0.0% |
  Atomic:                                    0.117     0.117   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.025     0.025   0.0% |
  Communicate:                               0.110     0.110   0.0% |
  Hartree integrate/restrict:                0.416     0.416   0.0% |
  New Kinetic Energy:                        0.953     0.953   0.0% |
  Poisson:                                   2.007     0.063   0.0% |
   Communicate from 1D:                      0.305     0.305   0.0% |
   Communicate from 2D:                      0.335     0.335   0.0% |
   Communicate to 1D:                        0.292     0.292   0.0% |
   Communicate to 2D:                        0.366     0.366   0.0% |
   FFT 1D:                                   0.229     0.229   0.0% |
   FFT 2D:                                   0.417     0.417   0.0% |
  XC 3D grid:                                8.271     8.271   0.0% |
  vbar:                                      0.033     0.033   0.0% |
 Inner loop:                                 3.611     0.196   0.0% |
  Energy and gradients:                      0.325     0.012   0.0% |
   Unitary gradients:                        0.025     0.025   0.0% |
   e/g grid calculations:                    0.288     0.012   0.0% |
    Apply hamiltonian:                       0.276     0.276   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   3.089     0.001   0.0% |
   Density:                                  0.101     0.000   0.0% |
    Atomic density matrices:                 0.001     0.001   0.0% |
    Mix:                                     0.080     0.080   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.020     0.020   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              2.987     0.003   0.0% |
    Atomic:                                  0.029     0.029   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.024     0.024   0.0% |
    Hartree integrate/restrict:              0.075     0.075   0.0% |
    New Kinetic Energy:                      0.078     0.078   0.0% |
    Poisson:                                 0.502     0.022   0.0% |
     Communicate from 1D:                    0.064     0.064   0.0% |
     Communicate from 2D:                    0.065     0.065   0.0% |
     Communicate to 1D:                      0.069     0.069   0.0% |
     Communicate to 2D:                      0.076     0.076   0.0% |
     FFT 1D:                                 0.077     0.077   0.0% |
     FFT 2D:                                 0.129     0.129   0.0% |
    XC 3D grid:                              2.262     2.262   0.0% |
    vbar:                                    0.011     0.011   0.0% |
 Orthonormalize:                             0.371     0.000   0.0% |
  Orthonormalize:                            0.371     0.000   0.0% |
   calc_s_matrix:                            0.062     0.062   0.0% |
   inverse-cholesky:                         0.108     0.108   0.0% |
   projections:                              0.080     0.080   0.0% |
   rotate_psi_s:                             0.121     0.121   0.0% |
 projections:                                0.054     0.054   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      30.583    30.583   0.1% |
-------------------------------------------------------------------
Total:                                             58715.841 100.0%

Memory usage: 2.26 GiB
Date: Thu Jul 20 05:32:01 2023
