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

User:   aes38@compute-39
Date:   Wed Jul 19 02:54:20 2023
Arch:   x86_64
Pid:    2764761
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/mom/thirdext
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: 1780.75 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 03:01:36    -9.450280  +1.10       c   -0.0000
iter:   2 03:04:46   -10.687831  +0.65       c   -0.0000
iter:   3 03:07:55   -11.317854  -0.16       c   +0.0000
iter:   4 03:10:44   -11.414953  -0.64       c   +0.0000
iter:   5 03:13:53   -11.547942  -0.04       c   +0.0000
iter:   6 03:17:06   -11.596060  +0.81       c   +0.0000
iter:   7 03:21:11   -11.713511  +1.26       c   +0.0000
iter:   8 03:24:36   -11.675576  +1.81       c   +0.0000
iter:   9 03:28:05   -11.793769  +1.56       c   +0.0000
iter:  10 03:31:30   -11.913849  -0.40       c   +0.0000
iter:  11 03:34:20   -11.913738  +0.15       c   +0.0000
iter:  12 03:37:43   -11.906329  +0.73       c   +0.0000
iter:  13 03:41:04   -11.906696  +0.84       c   +0.0000
iter:  14 03:44:12   -11.697517  +1.87       c   +0.0000
iter:  15 03:47:18   -11.930875  -0.48       c   +0.0000
iter:  16 03:50:05   -11.932611  -1.65       c   +0.0000
iter:  17 03:53:10   -11.932586c -0.19       c   +0.0000
iter:  18 03:56:33   -11.916351  +0.78       c   +0.0000
iter:  19 03:59:38   -11.933520  -0.20       c   +0.0000
iter:  20 04:02:08   -11.935661  -1.32       c   +0.0000
iter:  21 04:04:56   -11.935464c -0.73       c   +0.0000
iter:  22 04:08:19   -11.934210c -0.14       c   +0.0000
iter:  23 04:11:25   -11.932854c +0.07       c   +0.0000
iter:  24 04:13:54   -11.936585c -1.24       c   +0.0000
iter:  25 04:16:24   -11.936733c -1.29       c   +0.0000
iter:  26 04:18:55   -11.936804c -1.08       c   +0.0000
iter:  27 04:21:23   -11.932055  +0.20       c   +0.0000
iter:  28 04:23:03   -11.936945  -1.17       c   +0.0000
iter:  29 04:25:15   -11.937183  -2.50       c   +0.0000
iter:  30 04:27:26   -11.937160c -1.60       c   +0.0000
iter:  31 04:29:37   -11.937125c -1.29       c   +0.0000
iter:  32 04:32:05   -11.935687c -0.28       c   +0.0000
iter:  33 04:34:17   -11.937319c -2.62       c   +0.0000
iter:  34 04:35:58   -11.937333c -2.18       c   +0.0000
iter:  35 04:37:53   -11.937281c -1.40       c   +0.0000
iter:  36 04:40:06   -11.936903c -0.77       c   +0.0000
iter:  37 04:42:18   -11.937399c -1.68       c   +0.0000
iter:  38 04:44:18   -11.937477c -2.14       c   +0.0000
iter:  39 04:46:25   -11.937382c -1.28       c   +0.0000
iter:  40 04:48:21   -11.936917c -0.66       c   +0.0000
iter:  41 04:50:16   -11.937528c -1.71       c   +0.0000
iter:  42 04:51:59   -11.937597c -2.86       c   +0.0000
iter:  43 04:53:41   -11.937586c -2.07       c   +0.0000
iter:  44 04:55:37   -11.937592c -1.94       c   +0.0000
iter:  45 04:57:31   -11.936914c -0.64       c   +0.0000
iter:  46 04:59:12   -11.937632c -2.62       c   +0.0000
iter:  47 04:59:46   -11.937643c -3.65       c   +0.0000
iter:  48 05:01:27   -11.937642c -2.56       c   +0.0000
iter:  49 05:03:07   -11.937598c -1.71       c   +0.0000
iter:  50 05:03:42   -11.937646c -2.68       c   +0.0000
iter:  51 05:05:35   -11.937653c -3.93       c   +0.0000
iter:  52 05:06:50   -11.937651c -2.86       c   +0.0000
iter:  53 05:08:04   -11.937652c -2.87       c   +0.0000
iter:  54 05:09:57   -11.937598c -1.74       c   +0.0000
iter:  55 05:11:39   -11.937656c -3.67       c   +0.0000
iter:  56 05:12:14   -11.937657c -4.70       c   +0.0000
iter:  57 05:12:48   -11.937657c -3.64       c   +0.0000
iter:  58 05:13:23   -11.937645c -2.33       c   +0.0000
iter:  59 05:13:57   -11.937658c -4.15       c   +0.0000
iter:  60 05:14:32   -11.937658c -5.21       c   +0.0000
iter:  61 05:15:07   -11.937658c -4.25       c   +0.0000
iter:  62 05:15:41   -11.937657c -3.72       c   +0.0000
iter:  63 05:16:14   -11.937658c -4.62       c   +0.0000
iter:  64 05:16:47   -11.937658c -5.41       c   +0.0000
iter:  65 05:17:22   -11.937658c -4.71       c   +0.0000
iter:  66 05:18:37   -11.937658c -4.10       c   +0.0000
iter:  67 05:19:07   -11.937658c -5.10       c   +0.0000
iter:  68 05:19:36   -11.937658c -5.06       c   +0.0000
iter:  69 05:20:05   -11.937658c -4.67       c   +0.0000
iter:  70 05:20:35   -11.937658c -3.70       c   +0.0000
iter:  71 05:21:03   -11.937658c -5.03       c   +0.0000
iter:  72 05:21:32   -11.937658c -6.02       c   +0.0000
iter:  73 05:22:01   -11.937658c -4.83       c   +0.0000
iter:  74 05:23:04   -11.937658c -4.71       c   +0.0000
iter:  75 05:23:33   -11.937658c -4.88       c   +0.0000
iter:  76 05:24:36   -11.937658c -5.28       c   +0.0000
iter:  77 05:25:39   -11.937658c -5.47       c   +0.0000
iter:  78 05:26:08   -11.937658c -4.11       c   +0.0000
iter:  79 05:26:37   -11.937658c -5.29       c   +0.0000
iter:  80 05:27:07   -11.937658c -5.16       c   +0.0000
iter:  81 05:28:10   -11.937658c -4.96       c   +0.0000
iter:  82 05:29:13   -11.937658c -4.95       c   +0.0000
iter:  83 05:30:15   -11.937658c -4.87       c   +0.0000
iter:  84 05:30:44   -11.937658c -4.62       c   +0.0000
iter:  85 05:31:13   -11.937658c -4.68       c   +0.0000
iter:  86 05:32:28   -11.937658c -4.63       c   +0.0000
iter:  87 05:33:30   -11.937658c -3.72       c   +0.0000
iter:  88 05:33:59   -11.937658c -5.27       c   +0.0000
iter:  89 05:34:28   -11.937658c -6.19       c   +0.0000
iter:  90 05:34:57   -11.937658c -5.37       c   +0.0000
iter:  91 05:35:26   -11.937658c -5.08       c   +0.0000
iter:  92 05:36:41   -11.937658c -4.01       c   +0.0000
iter:  93 05:37:45   -11.937658c -4.77       c   +0.0000
iter:  94 05:38:14   -11.937658c -5.80       c   +0.0000
iter:  95 05:38:43   -11.937658c -6.26       c   +0.0000
iter:  96 05:39:47   -11.937658c -4.63       c   +0.0000
iter:  97 05:40:16   -11.937658c -5.05       c   +0.0000
iter:  98 05:40:45   -11.937658c -5.98       c   +0.0000
iter:  99 05:41:14   -11.937658c -5.59       c   +0.0000
iter: 100 05:41:43   -11.937658c -4.94       c   +0.0000
iter: 101 05:42:11   -11.937658c -5.24       c   +0.0000
iter: 102 05:42:40   -11.937658c -5.45       c   +0.0000
iter: 103 05:43:09   -11.937658c -5.16       c   +0.0000
iter: 104 05:43:38   -11.937658c -5.02       c   +0.0000
iter: 105 05:44:08   -11.937658c -5.54       c   +0.0000
iter: 106 05:44:37   -11.937658c -6.01       c   +0.0000
iter: 107 05:45:28   -11.937658c -5.37       c   +0.0000
iter: 108 05:45:57   -11.937658c -5.73       c   +0.0000
iter: 109 05:46:26   -11.937658c -5.25       c   +0.0000
iter: 110 05:47:29   -11.937658c -4.02       c   +0.0000
iter: 111 05:47:59   -11.937658c -5.56       c   +0.0000
iter: 112 05:48:28   -11.937658c -6.40       c   +0.0000
iter: 113 05:48:56   -11.937658c -5.49       c   +0.0000
iter: 114 05:50:00   -11.937658c -4.93       c   +0.0000
iter: 115 05:50:29   -11.937658c -5.77       c   +0.0000
iter: 116 05:51:31   -11.937658c -5.12       c   +0.0000
iter: 117 05:52:22   -11.937658c -4.98       c   +0.0000
iter: 118 05:52:51   -11.937658c -6.32       c   +0.0000
iter: 119 05:53:54   -11.937658c -4.65       c   +0.0000
iter: 120 05:54:23   -11.937658c -5.05       c   +0.0000
iter: 121 05:54:52   -11.937658c -5.19       c   +0.0000
iter: 122 05:55:54   -11.937658c -5.13       c   +0.0000
iter: 123 05:56:23   -11.937658c -5.68       c   +0.0000
iter: 124 05:57:25   -11.937658c -4.65       c   +0.0000
iter: 125 05:58:28   -11.937658c -4.59       c   +0.0000
iter: 126 05:58:57   -11.937658c -6.73       c   +0.0000
iter: 127 05:59:26   -11.937658c -5.26       c   +0.0000
iter: 128 06:00:30   -11.937658c -4.27       c   +0.0000
iter: 129 06:01:34   -11.937658c -5.58       c   +0.0000
iter: 130 06:02:02   -11.937658c -6.35       c   +0.0000
iter: 131 06:02:32   -11.937658c -5.64       c   +0.0000
iter: 132 06:03:01   -11.937658c -5.04       c   +0.0000
iter: 133 06:03:30   -11.937658c -5.19       c   +0.0000
iter: 134 06:04:21   -11.937658c -4.78       c   +0.0000
iter: 135 06:04:51   -11.937658c -4.55       c   +0.0000
iter: 136 06:05:53   -11.937658c -5.64       c   +0.0000
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iter: 139 06:07:53   -11.937658c -5.36       c   +0.0000
iter: 140 06:08:22   -11.937658c -5.40       c   +0.0000
iter: 141 06:08:51   -11.937658c -6.00       c   +0.0000
iter: 142 06:09:20   -11.937658c -5.77       c   +0.0000
iter: 143 06:10:23   -11.937658c -4.35       c   +0.0000
iter: 144 06:11:26   -11.937658c -5.73       c   +0.0000
iter: 145 06:11:55   -11.937658c -5.26       c   +0.0000
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iter: 155 06:21:31   -11.893727  +1.10       c   +0.0000
iter: 156 06:24:27   -11.937658  -3.97       c   +0.0000
iter: 157 06:26:04   -11.937654  -2.83       c   +0.0000
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iter: 159 06:27:02   -11.937658c -7.00       c   +0.0000
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iter: 201 07:08:21   -11.937658c -5.19       c   +0.0000
iter: 202 07:09:24   -11.937658c -5.41       c   +0.0000
iter: 203 07:09:53   -11.937658c -5.76       c   +0.0000
iter: 204 07:11:20   -11.937658c -5.21       c   +0.0000
iter: 205 07:12:57   -11.937658c -4.80       c   +0.0000
iter: 206 07:14:00   -11.937656c -3.02       c   +0.0000
iter: 207 07:14:30   -11.937658c -6.43       c   +0.0000
iter: 208 07:15:33   -11.937658c -7.25       c   +0.0000
iter: 209 07:16:02   -11.937658c -5.77       c   +0.0000
iter: 210 07:19:04   -11.802931  +1.36       c   +0.0000
iter: 211 07:21:54   -11.883625  +0.92       c   +0.0000
iter: 212 07:24:56   -11.912244  +0.55       c   +0.0000
iter: 213 07:28:16   -11.880634  +1.32       c   +0.0000
iter: 214 07:31:59   -11.920982  +0.80       c   +0.0000
iter: 215 07:35:07   -11.937400  -1.27       c   +0.0000
iter: 216 07:37:50   -11.937546  -1.57       c   +0.0000
iter: 217 07:39:50   -11.937496c -1.25       c   +0.0000
iter: 218 07:42:24   -11.937636c -2.34       c   +0.0000
iter: 219 07:44:02   -11.937647c -2.70       c   +0.0000
iter: 220 07:46:02   -11.937649c -2.69       c   +0.0000
iter: 221 07:48:13   -11.937655c -3.53       c   +0.0000
iter: 222 07:49:51   -11.937646c -2.41       c   +0.0000
iter: 223 07:51:17   -11.937657c -4.00       c   +0.0000
iter: 224 07:51:40   -11.937657c -3.81       c   +0.0000
iter: 225 07:52:39   -11.937657c -3.45       c   +0.0000
iter: 226 07:54:16   -11.937655c -3.00       c   +0.0000
iter: 227 07:54:41   -11.937658c -5.08       c   +0.0000
iter: 228 07:55:05   -11.937658c -4.41       c   +0.0000
iter: 229 07:55:53   -11.937658c -4.47       c   +0.0000
iter: 230 07:56:49   -11.937658c -3.85       c   +0.0000
iter: 231 07:57:12   -11.937658c -4.61       c   +0.0000
iter: 232 07:57:35   -11.937657c -3.63       c   +0.0000
iter: 233 07:57:55   -11.937658c -4.97       c   +0.0000
iter: 234 07:58:17   -11.937658c -5.57       c   +0.0000
iter: 235 07:58:37   -11.937658c -5.16       c   +0.0000
iter: 236 07:59:01   -11.937657c -3.71       c   +0.0000
iter: 237 07:59:23   -11.937658c -4.66       c   +0.0000
iter: 238 08:00:42   -11.937658c -5.71       c   +0.0000
iter: 239 08:01:04   -11.937658c -4.42       c   +0.0000
iter: 240 08:01:29   -11.937658c -4.32       c   +0.0000
iter: 241 08:02:53   -11.937658c -4.01       c   +0.0000
iter: 242 08:03:14   -11.937658c -4.83       c   +0.0000
iter: 243 08:03:35   -11.937658c -5.22       c   +0.0000
iter: 244 08:04:26   -11.937658c -4.94       c   -0.0000
iter: 245 08:04:47   -11.937658c -4.91       c   -0.0000
iter: 246 08:06:01   -11.937658c -5.16       c   +0.0000
iter: 247 08:07:25   -11.937658c -4.55       c   +0.0000
iter: 248 08:08:39   -11.937658c -4.71       c   +0.0000
iter: 249 08:09:02   -11.937658c -4.84       c   +0.0000
iter: 250 08:09:24   -11.937658c -5.70       c   +0.0000
iter: 251 08:10:13   -11.937658c -5.23       c   +0.0000
iter: 252 08:10:35   -11.937658c -4.96       c   +0.0000
iter: 253 08:10:59   -11.937658c -4.99       c   +0.0000
iter: 254 08:11:22   -11.937658c -5.69       c   +0.0000
iter: 255 08:11:45   -11.937658c -6.17       c   +0.0000
iter: 256 08:12:56   -11.937658c -5.04       c   +0.0000
iter: 257 08:13:19   -11.937658c -4.88       c   +0.0000
iter: 258 08:13:37   -11.937658c -5.48       c   +0.0000
iter: 259 08:14:54   -11.937658c -5.41       c   +0.0000
iter: 260 08:16:11   -11.937658c -5.44       c   +0.0000
iter: 261 08:18:12   -11.937657c -3.25       c   +0.0000
iter: 262 08:19:22   -11.937658c -4.51       c   +0.0000
iter: 263 08:20:35   -11.937658c -5.77       c   +0.0000
iter: 264 08:21:57   -11.937658c -4.01       c   +0.0000
iter: 265 08:23:22   -11.937658c -5.84       c   +0.0000
iter: 266 08:24:38   -11.937658c -6.13       c   +0.0000
iter: 267 08:25:00   -11.937658c -4.54       c   +0.0000
iter: 268 08:26:15   -11.937658c -5.46       c   +0.0000
iter: 269 08:28:11   -11.937657c -3.36       c   +0.0000
iter: 270 08:29:53   -11.937658c -4.93       c   +0.0000
iter: 271 08:31:55   -11.937653c -2.79       c   -0.0000
iter: 272 08:33:54   -11.937658c -4.64       c   -0.0000
iter: 273 08:35:29   -11.937656c -3.24       c   -0.0000
iter: 274 08:37:09   -11.937658c -4.72       c   -0.0000
iter: 275 08:38:45   -11.937658c -4.16       c   -0.0000
iter: 276 08:40:19   -11.937657c -3.95       c   -0.0000
iter: 277 08:41:53   -11.937658c -4.27       c   -0.0000
iter: 278 08:43:50   -11.936688c -0.67       c   -0.0000
iter: 279 08:45:48   -11.937655c -2.93       c   -0.0000
iter: 280 08:47:16   -11.937623c -1.89       c   -0.0000
iter: 281 08:54:48   -11.937658c -5.22       c   +0.0000
iter: 282 08:55:46   -11.937658c -6.16       c   +0.0000
iter: 283 08:57:21   -11.937658c -4.08       c   +0.0000
iter: 284 08:59:16   -11.937649c -2.89       c   +0.0000
iter: 285 09:00:58   -11.937658c -4.39       c   +0.0000
iter: 286 09:01:14   -11.937656c -3.13       c   +0.0000
iter: 287 09:01:29   -11.937658c -5.06       c   +0.0000
iter: 288 09:02:27   -11.937658c -6.06       c   +0.0000
iter: 289 09:04:02   -11.937656c -3.30       c   +0.0000
iter: 290 09:05:35   -11.937658c -4.28       c   +0.0000
iter: 291 09:07:16   -11.937651c -2.72       c   +0.0000
iter: 292 09:09:12   -11.937650c -2.85       c   +0.0000
iter: 293 09:10:48   -11.937620c -1.85       c   +0.0000
iter: 294 09:12:14   -11.937656c -3.17       c   +0.0000
iter: 295 09:13:48   -11.937658c -4.12       c   +0.0000
iter: 296 09:14:47   -11.937657c -3.48       c   +0.0000
iter: 297 09:15:46   -11.937658c -4.27       c   +0.0000
iter: 298 09:16:52   -11.937658c -3.65       c   +0.0000
iter: 299 09:17:50   -11.937658c -4.22       c   +0.0000
iter: 300 09:18:06   -11.937658c -4.55       c   +0.0000
iter: 301 09:18:22   -11.937658c -5.34       c   +0.0000
iter: 302 09:18:38   -11.937658c -5.37       c   +0.0000
iter: 303 09:18:54   -11.937658c -6.44       c   +0.0000
iter: 304 09:19:11   -11.937658c -5.80       c   +0.0000
iter: 305 09:20:10   -11.937658c -4.90       c   +0.0000
iter: 306 09:20:25   -11.937658c -5.75       c   +0.0000
iter: 307 09:21:24   -11.937658c -4.78       c   +0.0000
iter: 308 09:22:23   -11.937658c -6.10       c   +0.0000
iter: 309 09:22:39   -11.937658c -5.55       c   +0.0000
iter: 310 09:22:54   -11.937658c -7.43c      c   +0.0000

Occupied states converged after 1581 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  09:22:58  -11.702834     6.3e+00
iter:   2  09:23:03  -11.788271     3.5e+00
iter:   3  09:23:10  -11.957166     1.8e+02
iter:   4  09:23:16  -12.101277     1.1e+02
iter:   5  09:23:22  -12.189546     1.5e+01
iter:   6  09:23:28  -12.198006     7.2e+00
iter:   7  09:23:35  -12.111179     2.3e+02
iter:   8  09:23:42  -12.062596     2.7e+02
iter:   9  09:23:48  -12.072516     2.5e+02
iter:  10  09:23:54  -12.043729     3.6e+02
iter:  11  09:24:01  -12.090627     2.4e+02
iter:  12  09:24:07  -12.141507     1.3e+02
iter:  13  09:24:14  -12.185198     3.9e+01
iter:  14  09:24:21  -12.206173     2.6e+01
iter:  15  09:24:28  -12.051378     5.1e+02
iter:  16  09:24:35  -12.177122     1.8e+02
iter:  17  09:24:40  -12.240580     6.8e+00
iter:  18  09:24:47  -12.234699     2.9e+01
iter:  19  09:24:53  -12.219864     4.9e+01
iter:  20  09:24:59  -11.936001     8.0e+02
iter:  21  09:25:06  -12.200854     8.6e+01
iter:  22  09:25:12  -12.229382     2.9e+01
iter:  23  09:25:19  -12.237499     1.1e+01
iter:  24  09:25:25  -12.234308     2.6e+01
iter:  25  09:25:31  -12.230124     4.5e+01
iter:  26  09:25:37  -12.062398     5.1e+02
iter:  27  09:25:44  -12.222946     4.8e+01
iter:  28  09:25:50  -12.241911     6.7e+00
iter:  29  09:25:56  -12.239786     8.8e+00
iter:  30  09:26:02  -12.231514     2.8e+01
iter:  31  09:26:09  -12.216588     4.9e+01
iter:  32  09:26:16  -12.194494     7.3e+01
iter:  33  09:26:22  -12.218853     9.8e+00
iter:  34  09:26:28  -12.225920     1.2e+01
iter:  35  09:26:34  -12.227924     8.9e+00
iter:  36  09:26:40  -12.129762     3.0e+02
iter:  37  09:26:47  -12.222803     1.7e+01
iter:  38  09:26:54  -12.231102     6.5e-01
iter:  39  09:27:00  -12.231811     4.9e-01
iter:  40  09:27:06  -12.220075     3.0e+01
iter:  41  09:27:13  -12.226397     5.4e+00
iter:  42  09:27:18  -12.228896     4.5e-01
iter:  43  09:27:25  -12.228938     8.2e-01
iter:  44  09:27:31  -12.227907     1.7e+00
iter:  45  09:27:37  -12.090339     3.6e+02
iter:  46  09:27:44  -12.222223     8.9e+00
iter:  47  09:27:51  -12.225952     2.5e-01
iter:  48  09:27:57  -12.224168     3.9e+00
iter:  49  09:28:03  -12.219196     9.4e+00
iter:  50  09:28:10  -12.208202     3.2e+01
iter:  51  09:28:16  -12.213367     5.8e+00
iter:  52  09:28:23  -12.215018     1.7e+00
iter:  53  09:28:29  -12.212703     1.7e+00
iter:  54  09:28:35  -12.209150     7.1e+00
iter:  55  09:28:41  -12.209688     5.8e+00
iter:  56  09:28:47  -12.184382     6.9e+01
iter:  57  09:28:54  -12.209349     9.7e-01
iter:  58  09:29:00  -12.209736     3.4e+00
iter:  59  09:29:07  -12.178626     8.6e+01
iter:  60  09:29:13  -12.209658     3.0e+00
iter:  61  09:29:20  -12.210788     7.7e-01
iter:  62  09:29:27  -12.209773     2.1e+00
iter:  63  09:29:33  -12.206645     4.7e+00
iter:  64  09:29:39  -12.206557     1.5e+00
iter:  65  09:29:45  -12.205740     1.8e+00
iter:  66  09:29:51  -12.204267     4.3e+00
iter:  67  09:29:57  -12.162697     1.1e+02
iter:  68  09:30:04  -12.203398     2.8e+00
iter:  69  09:30:10  -12.205256     3.8e-01
iter:  70  09:30:17  -12.202856     7.1e+00
iter:  71  09:30:23  -12.199928     9.4e+00
iter:  72  09:30:30  -12.188532     2.2e+01
iter:  73  09:30:36  -12.198135     4.7e-01
iter:  74  09:30:43  -12.199480     3.1e-01
iter:  75  09:30:49  -12.198728     9.2e-01
iter:  76  09:30:56  -12.193612     4.6e+00
iter:  77  09:31:01  -12.134632     1.5e+02
iter:  78  09:31:08  -12.189633     2.4e+00
iter:  79  09:31:14  -12.191687     2.2e-01
iter:  80  09:31:21  -12.191811     6.4e-02
iter:  81  09:31:28  -12.189818     9.6e-01
iter:  82  09:31:34  -12.154337     7.9e+01
iter:  83  09:31:40  -12.183725     2.9e+00
iter:  84  09:31:46  -12.184893     5.7e-02
iter:  85  09:31:53  -12.182942     9.2e-01
iter:  86  09:31:58  -12.180656     1.6e+00
iter:  87  09:32:04  -12.167200     2.7e+01
iter:  88  09:32:10  -12.176503     1.9e+00
iter:  89  09:32:17  -12.177800     1.7e-01
iter:  90  09:32:23  -12.177416     4.3e-01
iter:  91  09:32:30  -12.176547     1.2e+00
iter:  92  09:32:36  -12.171104     1.2e+01
iter:  93  09:32:42  -12.175056     4.2e-01
iter:  94  09:32:49  -12.175117     4.8e-02
iter:  95  09:32:54  -12.173823     8.5e-01
iter:  96  09:33:01  -12.172444     7.0e-01
iter:  97  09:33:07  -12.148338     5.7e+01
iter:  98  09:33:14  -12.167110     6.4e+00
iter:  99  09:33:20  -12.169468     4.8e-01
iter: 100  09:33:27  -12.166424     5.8e+00

LUMO did not converged after 100 iterations

Converged after 310 iterations.

Dipole moment: (0.368437, -0.213226, 0.301531) |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, -0.002839)
   3 H  ( 0.000000,  0.000000,  0.002222)

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

Kinetic:        +17.447528
Potential:      -17.064939
External:        +0.000000
XC:             -12.569783
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    -26.18261    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     -1.61019    1.00000    -13.81892    1.00000
    4    -10.40516    0.00000     -2.45243    0.00000
    5     -2.89534    0.00000     -0.66237    0.00000
    6     -1.18050    0.00000     -0.25756    0.00000
    7     -0.65573    0.00000     -0.09571    0.00000
    8     -0.41165    0.00000      0.35396    0.00000
    9     -0.39001    0.00000      0.41532    0.00000
   10     -0.19426    0.00000      0.48218    0.00000
   11     -0.11865    0.00000      0.67870    0.00000
   12      0.10443    0.00000      0.72518    0.00000
   13      0.11851    0.00000      0.73323    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.637     1.637   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.865     0.052   0.0% |
 Atomic:                                     0.254     0.254   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.051     0.051   0.0% |
 Communicate:                                0.303     0.303   0.0% |
 Hartree integrate/restrict:                 1.032     1.032   0.0% |
 Poisson:                                    4.349     0.159   0.0% |
  Communicate from 1D:                       0.612     0.612   0.0% |
  Communicate from 2D:                       0.603     0.603   0.0% |
  Communicate to 1D:                         0.679     0.679   0.0% |
  Communicate to 2D:                         0.680     0.680   0.0% |
  FFT 1D:                                    0.537     0.537   0.0% |
  FFT 2D:                                    1.079     1.079   0.0% |
 XC 3D grid:                                18.733    18.733   0.1% |
 vbar:                                       0.090     0.090   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               24718.961    31.783   0.1% |
 Apply hamiltonian:                          8.774     8.774   0.0% |
 Density:                                    0.754     0.000   0.0% |
  Atomic density matrices:                   0.025     0.025   0.0% |
  Mix:                                       0.613     0.613   0.0% |
  Multipole moments:                         0.030     0.030   0.0% |
  Pseudo density:                            0.085     0.085   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               24658.410   282.393   1.1% |
  Apply hamiltonian:                        52.527    52.527   0.2% |
  Density:                                  14.110     0.001   0.0% |
   Atomic density matrices:                  0.346     0.346   0.0% |
   Mix:                                     11.554    11.554   0.0% |
   Multipole moments:                        0.526     0.526   0.0% |
   Pseudo density:                           1.683     1.682   0.0% |
    Symmetrize density:                      0.001     0.001   0.0% |
  Get Search Direction:                   5726.052  5726.052  23.1% |--------|
  Hamiltonian:                             227.614     0.316   0.0% |
   Atomic:                                   2.407     2.407   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.636     0.636   0.0% |
   Communicate:                              2.324     2.324   0.0% |
   Hartree integrate/restrict:               7.578     7.578   0.0% |
   New Kinetic Energy:                      16.225    16.225   0.1% |
   Poisson:                                 38.652     1.960   0.0% |
    Communicate from 1D:                     5.746     5.746   0.0% |
    Communicate from 2D:                     5.541     5.541   0.0% |
    Communicate to 1D:                       5.760     5.760   0.0% |
    Communicate to 2D:                       6.323     6.323   0.0% |
    FFT 1D:                                  4.192     4.192   0.0% |
    FFT 2D:                                  9.131     9.131   0.0% |
   XC 3D grid:                             158.768   158.768   0.6% |
   vbar:                                     0.708     0.708   0.0% |
  Inner loop:                            18142.570   433.291   1.7% ||
   Energy and gradients:                  3249.962    43.855   0.2% |
    Unitary gradients:                     221.753   221.753   0.9% |
    e/g grid calculations:                2984.353    76.877   0.3% |
     Apply hamiltonian:                   2907.476  2907.476  11.7% |----|
   Unitary matrix:                           1.147     1.147   0.0% |
   Update Kohn-Sham energy:              14458.169    29.127   0.1% |
    Density:                               756.997     0.058   0.0% |
     Atomic density matrices:               25.505    25.505   0.1% |
     Mix:                                  617.250   617.250   2.5% ||
     Multipole moments:                     27.935    27.935   0.1% |
     Pseudo density:                        86.250    86.190   0.3% |
      Symmetrize density:                    0.060     0.060   0.0% |
    Hamiltonian:                         13672.044    15.912   0.1% |
     Atomic:                               137.302   137.295   0.6% |
      XC Correction:                         0.008     0.008   0.0% |
     Calculate atomic Hamiltonians:         39.924    39.924   0.2% |
     Communicate:                          122.267   122.267   0.5% |
     Hartree integrate/restrict:           445.257   445.257   1.8% ||
     New Kinetic Energy:                   900.751   900.751   3.6% ||
     Poisson:                             2110.420    98.761   0.4% |
      Communicate from 1D:                 338.549   338.549   1.4% ||
      Communicate from 2D:                 325.203   325.203   1.3% ||
      Communicate to 1D:                   309.913   309.913   1.3% ||
      Communicate to 2D:                   345.342   345.342   1.4% ||
      FFT 1D:                              218.368   218.368   0.9% |
      FFT 2D:                              474.283   474.283   1.9% ||
     XC 3D grid:                          9857.139  9857.139  39.8% |---------------|
     vbar:                                  43.072    43.072   0.2% |
  LUMO gradient:                           114.988    33.198   0.1% |
   Apply hamiltonian:                       81.790    81.790   0.3% |
  Orthonormalize:                           98.155     0.170   0.0% |
   Orthonormalize:                           0.397     0.000   0.0% |
    calc_s_matrix:                           0.079     0.079   0.0% |
    inverse-cholesky:                        0.056     0.056   0.0% |
    projections:                             0.064     0.064   0.0% |
    rotate_psi_s:                            0.198     0.198   0.0% |
   calc_s_matrix:                           21.049    21.049   0.1% |
   inverse-cholesky:                        18.039    18.039   0.1% |
   projections:                             19.357    19.357   0.1% |
   rotate_psi_s:                            39.143    39.143   0.2% |
 Hamiltonian:                               11.738     0.025   0.0% |
  Atomic:                                    0.138     0.138   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.027     0.027   0.0% |
  Communicate:                               0.084     0.084   0.0% |
  Hartree integrate/restrict:                0.472     0.472   0.0% |
  New Kinetic Energy:                        0.898     0.898   0.0% |
  Poisson:                                   1.851     0.063   0.0% |
   Communicate from 1D:                      0.275     0.275   0.0% |
   Communicate from 2D:                      0.266     0.266   0.0% |
   Communicate to 1D:                        0.290     0.290   0.0% |
   Communicate to 2D:                        0.253     0.253   0.0% |
   FFT 1D:                                   0.231     0.231   0.0% |
   FFT 2D:                                   0.474     0.474   0.0% |
  XC 3D grid:                                8.209     8.209   0.0% |
  vbar:                                      0.034     0.034   0.0% |
 Inner loop:                                 7.101     0.445   0.0% |
  Energy and gradients:                      1.051     0.012   0.0% |
   Unitary gradients:                        0.055     0.055   0.0% |
   e/g grid calculations:                    0.985     0.068   0.0% |
    Apply hamiltonian:                       0.917     0.917   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   5.604     0.001   0.0% |
   Density:                                  0.299     0.000   0.0% |
    Atomic density matrices:                 0.021     0.021   0.0% |
    Mix:                                     0.236     0.236   0.0% |
    Multipole moments:                       0.013     0.013   0.0% |
    Pseudo density:                          0.028     0.028   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              5.304     0.003   0.0% |
    Atomic:                                  0.043     0.043   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.015     0.015   0.0% |
    Communicate:                             0.057     0.057   0.0% |
    Hartree integrate/restrict:              0.138     0.138   0.0% |
    New Kinetic Energy:                      0.259     0.259   0.0% |
    Poisson:                                 0.865     0.056   0.0% |
     Communicate from 1D:                    0.220     0.220   0.0% |
     Communicate from 2D:                    0.188     0.188   0.0% |
     Communicate to 1D:                      0.143     0.143   0.0% |
     Communicate to 2D:                      0.082     0.082   0.0% |
     FFT 1D:                                 0.045     0.045   0.0% |
     FFT 2D:                                 0.130     0.130   0.0% |
    XC 3D grid:                              3.911     3.911   0.0% |
    vbar:                                    0.012     0.012   0.0% |
 Orthonormalize:                             0.344     0.000   0.0% |
  Orthonormalize:                            0.344     0.000   0.0% |
   calc_s_matrix:                            0.087     0.087   0.0% |
   inverse-cholesky:                         0.025     0.025   0.0% |
   projections:                              0.112     0.112   0.0% |
   rotate_psi_s:                             0.119     0.119   0.0% |
 projections:                                0.058     0.058   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      33.385    33.385   0.1% |
-------------------------------------------------------------------
Total:                                             24778.850 100.0%

Memory usage: 2.26 GiB
Date: Wed Jul 19 09:33:38 2023
