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

User:   aes38@compute-38
Date:   Wed Jul 19 13:18:02 2023
Arch:   x86_64
Pid:    279007
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/mom/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  eigensolver: {convergelumo: True,
                functional_settings: {'name': 'ks'},
                g_tol: 0.0005,
                linesearch_algo: {'name': 'max-step'},
                localizationtype: None,
                maxiter: 50,
                name: directmin,
                searchdir_algo: {'name': 'l-bfgs'},
                use_prec: True}
  occupations: {name: mom,
                numbers: [array([1., 1., 1., ..., 0., 0., 0.]), array([1., 1., 1., ..., 0., 0., 0.])],
                use_fixed_occupations: True}

Initialize ...

species:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # Using partial waves for N as LCAO basis

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # Using partial waves for H as LCAO basis

Reference energy: -1519.191991  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

No density mixing

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1762.56 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 13:23:49    -9.474874  +1.10       c   -2.0000
iter:   2 13:26:59   -10.711003  +0.65       c   -2.0000
iter:   3 13:30:29   -11.343794  -0.18       c   -2.0000
iter:   4 13:33:40   -11.444226  -0.67       c   -2.0000
iter:   5 13:36:32   -11.587283  -0.03       c   -2.0000
iter:   6 13:39:44   -11.649302  +0.79       c   -2.0000
iter:   7 13:42:54   -11.761724  +1.23       c   -2.0000
iter:   8 13:46:03   -11.571830  +1.94       c   -2.0000
iter:   9 13:48:53   -11.927397  +0.98       c   -2.0000
iter:  10 13:51:25   -11.976943  -0.36       c   -2.0000
iter:  11 13:54:14   -11.982852  -0.44       c   -2.0000
iter:  12 13:57:20   -11.973265  +0.59       c   -2.0000
iter:  13 14:00:10   -11.925448  +1.23       c   -2.0000
iter:  14 14:02:41   -11.994753  -0.30       c   -2.0000
iter:  15 14:05:13   -11.993764  +0.17       c   -2.0000
iter:  16 14:07:59   -11.994791c +0.24       c   -2.0000
iter:  17 14:10:48   -11.924456  +1.29       c   -2.0000
iter:  18 14:12:43   -12.003634  -1.00       c   -2.0000
iter:  19 14:15:13   -12.004340  -1.58       c   -2.0000
iter:  20 14:18:00   -12.003364c -0.38       c   -2.0000
iter:  21 14:20:29   -11.992569  +0.55       c   -2.0000
iter:  22 14:22:56   -12.003828  -0.25       c   -2.0000
iter:  23 14:25:22   -12.005730  -0.57       c   -2.0000
iter:  24 14:27:48   -12.005830c -0.43       c   -2.0000
iter:  25 14:30:13   -11.996245  +0.53       c   -2.0000
iter:  26 14:32:28   -12.007257  -0.44       c   -2.0000
iter:  27 14:34:20   -12.008510  -0.60       c   -2.0000
iter:  28 14:36:33   -12.005849c +0.03       c   -2.0000
iter:  29 14:38:44   -12.004529c +0.25       c   -2.0000
iter:  30 14:40:40   -12.010450  -0.49       c   -2.0000
iter:  31 14:42:34   -12.011716  -1.02       c   -2.0000
iter:  32 14:44:43   -12.011447c -0.60       c   -2.0000
iter:  33 14:46:55   -12.009166c -0.18       c   -2.0000
iter:  34 14:49:05   -12.012416c -0.66       c   -2.0000
iter:  35 14:51:03   -12.012467c -0.55       c   -2.0000
iter:  36 14:53:00   -12.013212c -1.05       c   -2.0000
iter:  37 14:54:59   -12.012960c -0.61       c   -2.0000
iter:  38 14:56:55   -12.013833c -1.21       c   -2.0000
iter:  39 14:58:51   -12.013670c -0.69       c   -2.0000
iter:  40 15:01:01   -12.012947c -0.54       c   -2.0000
iter:  41 15:02:56   -12.014474c -1.60       c   -2.0000
iter:  42 15:04:40   -12.014593c -1.91       c   -2.0000
iter:  43 15:06:37   -12.014653c -1.61       c   -2.0000
iter:  44 15:08:33   -12.013223c -0.35       c   -2.0000
iter:  45 15:09:09   -12.014666c -1.40       c   -2.0000
iter:  46 15:11:05   -12.014825c -2.25       c   -2.0000
iter:  47 15:13:02   -12.014793c -1.68       c   -2.0000
iter:  48 15:15:00   -12.014787c -1.45       c   -2.0000
iter:  49 15:16:54   -12.012040c -0.15       c   -2.0000
iter:  50 15:18:50   -12.014915c -2.99       c   -2.0000
iter:  51 15:19:25   -12.014920c -3.55       c   -2.0000
iter:  52 15:21:20   -12.014874c -1.85       c   -2.0000
iter:  53 15:23:16   -12.014884c -1.93       c   -2.0000
iter:  54 15:23:50   -12.014932c -3.01       c   -2.0000
iter:  55 15:25:31   -12.014940c -2.95       c   -2.0000
iter:  56 15:27:04   -12.014936c -2.55       c   -2.0000
iter:  57 15:28:28   -12.014852c -1.75       c   -2.0000
iter:  58 15:28:58   -12.014949c -3.40       c   -2.0000
iter:  59 15:29:27   -12.014951c -4.59       c   -2.0000
iter:  60 15:29:56   -12.014951c -3.66       c   -2.0000
iter:  61 15:31:22   -12.014949c -3.07       c   -2.0000
iter:  62 15:31:50   -12.014951c -3.20       c   -2.0000
iter:  63 15:32:19   -12.014953c -3.87       c   -2.0000
iter:  64 15:32:48   -12.014954c -4.03       c   -2.0000
iter:  65 15:33:17   -12.014951c -3.09       c   -2.0000
iter:  66 15:33:46   -12.014953c -3.83       c   -2.0000
iter:  67 15:34:15   -12.014954c -4.93       c   -2.0000
iter:  68 15:34:44   -12.014955c -5.76       c   -2.0000
iter:  69 15:35:13   -12.014954c -4.38       c   -2.0000
iter:  70 15:35:42   -12.014953c -3.35       c   -2.0000
iter:  71 15:36:11   -12.014955c -4.37       c   -2.0000
iter:  72 15:36:39   -12.014955c -5.00       c   -2.0000
iter:  73 15:37:08   -12.014955c -4.53       c   -2.0000
iter:  74 15:37:37   -12.014954c -3.92       c   -2.0000
iter:  75 15:38:06   -12.014955c -5.21       c   -2.0000
iter:  76 15:38:35   -12.014955c -5.11       c   -2.0000
iter:  77 15:39:04   -12.014955c -4.45       c   -2.0000
iter:  78 15:39:33   -12.014954c -3.63       c   -2.0000
iter:  79 15:40:01   -12.014955c -4.66       c   -2.0000
iter:  80 15:40:30   -12.014955c -5.42       c   -2.0000
iter:  81 15:41:33   -12.014955c -4.79       c   -2.0000
iter:  82 15:42:01   -12.014955c -4.88       c   -2.0000
iter:  83 15:42:29   -12.014955c -4.57       c   -2.0000
iter:  84 15:42:58   -12.014953c -3.54       c   -2.0000
iter:  85 15:43:27   -12.014955c -5.02       c   -2.0000
iter:  86 15:43:56   -12.014955c -6.10       c   -2.0000
iter:  87 15:44:25   -12.014955c -5.30       c   -2.0000
iter:  88 15:44:54   -12.014955c -4.23       c   -2.0000
iter:  89 15:45:23   -12.014955c -4.77       c   -2.0000
iter:  90 15:45:52   -12.014955c -5.45       c   -2.0000
iter:  91 15:46:21   -12.014955c -5.55       c   -2.0000
iter:  92 15:46:50   -12.014955c -5.39       c   -2.0000
iter:  93 15:47:19   -12.014955c -4.48       c   -2.0000
iter:  94 15:47:47   -12.014955c -5.91       c   -2.0000
iter:  95 15:48:16   -12.014955c -6.54       c   -2.0000
iter:  96 15:48:45   -12.014955c -5.68       c   -2.0000
iter:  97 15:49:14   -12.014955c -5.21       c   -2.0000
iter:  98 15:49:43   -12.014955c -4.98       c   -2.0000
iter:  99 15:50:12   -12.014955c -5.81       c   -2.0000
iter: 100 15:50:41   -12.014955c -5.54       c   -2.0000
iter: 101 15:51:09   -12.014955c -5.24       c   -2.0000
iter: 102 15:51:38   -12.014955c -4.28       c   -2.0000
iter: 103 15:52:07   -12.014955c -5.90       c   -2.0000
iter: 104 15:52:36   -12.014955c -6.11       c   -2.0000
iter: 105 15:53:05   -12.014955c -5.12       c   -2.0000
iter: 106 15:53:34   -12.014955c -5.16       c   -2.0000
iter: 107 15:54:02   -12.014955c -3.87       c   -2.0000
iter: 108 15:54:31   -12.014955c -5.42       c   -2.0000
iter: 109 15:55:00   -12.014955c -6.10       c   -2.0000
iter: 110 15:55:29   -12.014955c -5.41       c   -2.0000
iter: 111 15:55:58   -12.014955c -4.79       c   -2.0000
iter: 112 15:56:26   -12.014955c -5.93       c   -2.0000
iter: 113 15:56:56   -12.014955c -6.55       c   -2.0000
iter: 114 15:57:25   -12.014955c -5.57       c   -2.0000
iter: 115 15:57:54   -12.014955c -4.91       c   -2.0000
iter: 116 15:58:23   -12.014955c -5.35       c   -2.0000
iter: 117 15:58:52   -12.014955c -5.36       c   -2.0000
iter: 118 15:59:22   -12.014955c -4.82       c   -2.0000
iter: 119 15:59:50   -12.014955c -4.65       c   -2.0000
iter: 120 16:00:19   -12.014955c -4.38       c   -2.0000
iter: 121 16:01:55   -12.014950c -3.96       c   -2.0000
iter: 122 16:03:32   -12.014954c -3.74       c   -2.0000
iter: 123 16:04:57   -12.014922c -1.98       c   -2.0000
iter: 124 16:05:26   -12.014954c -3.42       c   -2.0000
iter: 125 16:07:01   -12.014953c -3.73       c   -2.0000
iter: 126 16:07:31   -12.014955c -4.50       c   -2.0000
iter: 127 16:09:19   -12.014875c -2.23       c   -2.0000
iter: 128 16:11:07   -12.014954c -3.88       c   -2.0000
iter: 129 16:11:36   -12.014937c -2.54       c   -2.0000
iter: 130 16:12:05   -12.014955c -3.94       c   -2.0000
iter: 131 16:13:41   -12.014955c -4.88       c   -2.0000
iter: 132 16:14:10   -12.014955c -5.57       c   -2.0000
iter: 133 16:15:47   -12.014939c -2.97       c   -2.0000
iter: 134 16:17:23   -12.014955c -3.92       c   -2.0000
iter: 135 16:17:53   -12.014945c -2.65       c   -2.0000
iter: 136 16:18:22   -12.014955c -4.02       c   -2.0000
iter: 137 16:18:51   -12.014955c -5.10       c   -2.0000
iter: 138 16:20:27   -12.014912c -2.26       c   -2.0000
iter: 139 16:22:03   -12.014954c -3.80       c   -2.0000
iter: 140 16:22:32   -12.014955c -4.42       c   -2.0000
iter: 141 16:24:53   -12.013804c -0.84       c   -2.0000
iter: 142 16:26:51   -12.014954c -3.79       c   -2.0000
iter: 143 16:28:04   -12.014949c -2.78       c   -2.0000
iter: 144 16:29:30   -12.014954c -3.77       c   -2.0000
iter: 145 16:29:59   -12.014955c -4.71       c   -2.0000
iter: 146 16:31:02   -12.014955c -4.02       c   -2.0000
iter: 147 16:32:38   -12.014943c -2.83       c   -2.0000
iter: 148 16:34:14   -12.014955c -4.93       c   -2.0000
iter: 149 16:34:43   -12.014955c -4.08       c   -2.0000
iter: 150 16:35:12   -12.014955c -5.15       c   -2.0000
iter: 151 16:36:37   -12.014954c -4.84       c   -2.0000
iter: 152 16:37:06   -12.014955c -4.84       c   -2.0000
iter: 153 16:38:52   -12.014933c -2.53       c   -2.0000
iter: 154 16:40:50   -12.014953c -3.16       c   -2.0000
iter: 155 16:41:18   -12.014941c -2.43       c   -2.0000
iter: 156 16:41:47   -12.014955c -4.56       c   -2.0000
iter: 157 16:42:16   -12.014955c -6.35       c   -2.0000
iter: 158 16:43:51   -12.014927c -2.54       c   -2.0000
iter: 159 16:45:39   -12.014955c -4.18       c   -2.0000
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iter: 161 16:48:28   -12.014417c -1.11       c   -2.0000
iter: 162 16:50:27   -12.014955c -5.11       c   -2.0000
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iter: 165 16:54:30   -12.014955c -4.49       c   -2.0000
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iter: 167 16:56:58   -12.014938c -3.15       c   -2.0000
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iter: 169 16:59:25   -12.014955c -3.85       c   -2.0000
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iter: 171 17:03:01   -12.014955c -5.15       c   -2.0000
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iter: 177 17:11:01   -12.014955c -5.47       c   -2.0000
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iter: 179 17:13:07   -12.014952c -4.53       c   -2.0000
iter: 180 17:14:44   -12.014955c -5.51       c   -2.0000
iter: 181 17:15:13   -12.014955c -4.55       c   -2.0000
iter: 182 17:16:51   -12.014943c -3.37       c   -2.0000
iter: 183 17:18:28   -12.014955c -5.25       c   -2.0000
iter: 184 17:18:56   -12.014955c -4.41       c   -2.0000
iter: 185 17:20:22   -12.014954c -4.32       c   -2.0000
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iter: 198 17:34:04   -12.014954c -3.73       c   -2.0000
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iter: 487 00:32:20   -12.014955c -6.24       c   -2.0000
iter: 488 00:32:36   -12.014955c -4.81       c   -2.0000
iter: 489 00:32:52   -12.014955c -3.68       c   -2.0000
iter: 490 00:35:11   -12.014954c -3.95       c   -2.0000
iter: 491 00:35:26   -12.014955c -5.10       c   -2.0000
iter: 492 00:37:36   -12.014953c -3.45       c   -2.0000
iter: 493 00:39:45   -12.014955c -3.93       c   -2.0000
iter: 494 00:41:45   -12.014953c -3.15       c   -2.0000
iter: 495 00:42:02   -12.014955c -5.72       c   -2.0000
iter: 496 00:43:36   -12.014955c -4.46       c   -2.0000
iter: 497 00:46:16   -12.014811c -1.72       c   -2.0000
iter: 498 00:48:49   -12.014955c -4.35       c   -2.0000
iter: 499 00:49:05   -12.014955c -4.76       c   -2.0000
iter: 500 00:51:26   -12.014951c -3.14       c   -2.0000
iter: 501 00:53:43   -12.014955c -4.64       c   -2.0000
iter: 502 00:53:59   -12.014955c -3.83       c   -2.0000
iter: 503 00:56:08   -12.014954c -3.41       c   -2.0000
iter: 504 00:58:11   -12.014955c -4.96       c   -2.0000
iter: 505 01:00:15   -12.014955c -4.61       c   -2.0000
iter: 506 01:00:31   -12.014955c -4.84       c   -2.0000
iter: 507 01:02:42   -12.014952c -3.40       c   -2.0000
iter: 508 01:04:50   -12.014955c -4.60       c   -2.0000
iter: 509 01:05:06   -12.014955c -3.94       c   -2.0000
iter: 510 01:05:22   -12.014955c -4.22       c   -2.0000
iter: 511 01:07:30   -12.014955c -4.24       c   -2.0000
iter: 512 01:07:45   -12.014955c -5.21       c   -2.0000
iter: 513 01:10:10   -12.014908c -2.42       c   -2.0000
iter: 514 01:12:41   -12.014954c -3.36       c   -2.0000
iter: 515 01:15:01   -12.014941c -2.30       c   -2.0000
iter: 516 01:17:11   -12.014955c -3.84       c   -2.0000
iter: 517 01:17:26   -12.014955c -5.08       c   -2.0000
iter: 518 01:17:43   -12.014955c -5.49       c   -2.0000
iter: 519 01:17:58   -12.014955c -5.83       c   -2.0000
iter: 520 01:18:14   -12.014955c -4.15       c   -2.0000
iter: 521 01:18:29   -12.014955c -4.83       c   -2.0000
iter: 522 01:18:44   -12.014955c -4.74       c   -2.0000
iter: 523 01:20:54   -12.014954c -3.79       c   -2.0000
iter: 524 01:23:00   -12.014955c -4.49       c   -2.0000
iter: 525 01:25:16   -12.014955c -3.91       c   -2.0000
iter: 526 01:25:31   -12.014953c -3.11       c   -2.0000
iter: 527 01:25:46   -12.014955c -5.02       c   -2.0000
iter: 528 01:26:03   -12.014955c -6.95       c   -2.0000
iter: 529 01:26:18   -12.014955c -4.65       c   -2.0000
iter: 530 01:26:34   -12.014955c -4.60       c   -2.0000
iter: 531 01:26:50   -12.014954c -3.51       c   -2.0000
iter: 532 01:27:06   -12.014955c -6.45       c   -2.0000
iter: 533 01:27:21   -12.014955c -5.89       c   -2.0000
iter: 534 01:27:36   -12.014955c -5.00       c   -2.0000
iter: 535 01:27:52   -12.014955c -3.92       c   -2.0000
iter: 536 01:28:06   -12.014955c -4.87       c   -2.0000
iter: 537 01:28:22   -12.014955c -4.64       c   -2.0000
iter: 538 01:28:38   -12.014955c -4.22       c   -2.0000
iter: 539 01:28:53   -12.014955c -3.66       c   -2.0000
iter: 540 01:31:11   -12.014942c -2.58       c   -2.0000
iter: 541 01:33:22   -12.014949c -2.67       c   -2.0000
iter: 542 01:35:33   -12.014948c -2.58       c   -2.0000
iter: 543 01:35:48   -12.014955c -4.05       c   -2.0000
iter: 544 01:37:57   -12.014954c -3.73       c   -2.0000
iter: 545 01:39:11   -12.014955c -3.89       c   -2.0000
iter: 546 01:41:44   -12.014773c -1.39       c   -2.0000
iter: 547 01:44:17   -12.014948c -2.61       c   -2.0000
iter: 548 01:46:45   -12.014775c -1.19       c   -2.0000
iter: 549 01:49:02   -12.014955c -4.73       c   -2.0000
iter: 550 01:49:17   -12.014955c -5.76       c   -2.0000
iter: 551 01:49:32   -12.014955c -4.55       c   -2.0000
iter: 552 01:51:50   -12.014952c -3.28       c   -2.0000
iter: 553 01:53:58   -12.014955c -5.33       c   -2.0000
iter: 554 01:56:07   -12.014953c -3.14       c   -2.0000
iter: 555 01:56:57   -12.014955c -5.39       c   -2.0000
iter: 556 01:57:13   -12.014955c -4.63       c   -2.0000
iter: 557 01:57:29   -12.014955c -4.94       c   -2.0000
iter: 558 01:59:43   -12.014950c -3.54       c   -2.0000
iter: 559 02:02:13   -12.014955c -4.83       c   -2.0000
iter: 560 02:04:23   -12.014953c -3.28       c   -2.0000
iter: 561 02:06:29   -12.014955c -4.65       c   -2.0000
iter: 562 02:06:44   -12.014955c -4.69       c   -2.0000
iter: 563 02:08:58   -12.014955c -4.80       c   -2.0000
iter: 564 02:11:05   -12.014955c -5.10       c   -2.0000
iter: 565 02:11:20   -12.014955c -4.06       c   -2.0000
iter: 566 02:13:27   -12.014955c -5.19       c   -2.0000
iter: 567 02:15:34   -12.014955c -4.12       c   -2.0000
iter: 568 02:17:07   -12.014953c -3.09       c   -2.0000
iter: 569 02:19:14   -12.014938c -2.32       c   -2.0000
iter: 570 02:21:22   -12.014954c -3.40       c   -2.0000
iter: 571 02:23:34   -12.014954c -3.66       c   -2.0000
iter: 572 02:23:49   -12.014955c -4.13       c   -2.0000
iter: 573 02:24:04   -12.014954c -3.46       c   -2.0000
iter: 574 02:24:20   -12.014955c -4.26       c   -2.0000
iter: 575 02:26:35   -12.014955c -4.44       c   -2.0000
iter: 576 02:26:51   -12.014955c -4.86       c   -2.0000
iter: 577 02:28:59   -12.014954c -3.69       c   -2.0000
iter: 578 02:31:00   -12.014955c -5.07       c   -2.0000
iter: 579 02:31:15   -12.014955c -4.55       c   -2.0000
iter: 580 02:31:30   -12.014955c -5.50       c   -2.0000
iter: 581 02:31:46   -12.014955c -5.49       c   -2.0000
iter: 582 02:33:40   -12.014954c -3.84       c   -2.0000
iter: 583 02:33:56   -12.014955c -5.34       c   -2.0000
iter: 584 02:35:50   -12.014955c -4.66       c   -2.0000
iter: 585 02:36:05   -12.014955c -5.43       c   -2.0000
iter: 586 02:38:13   -12.014953c -3.76       c   -2.0000
iter: 587 02:40:22   -12.014955c -4.23       c   -2.0000
iter: 588 02:42:32   -12.014954c -3.60       c   -2.0000
iter: 589 02:44:41   -12.014955c -5.06       c   -2.0000
iter: 590 02:44:57   -12.014955c -5.02       c   -2.0000
iter: 591 02:45:13   -12.014955c -5.13       c   -2.0000
iter: 592 02:45:28   -12.014955c -4.80       c   -2.0000
iter: 593 02:45:44   -12.014955c -4.93       c   -2.0000
iter: 594 02:46:00   -12.014955c -5.03       c   -2.0000
iter: 595 02:46:16   -12.014955c -4.23       c   -2.0000
iter: 596 02:46:30   -12.014955c -5.09       c   -2.0000
iter: 597 02:46:45   -12.014955c -5.58       c   -2.0000
iter: 598 02:47:00   -12.014955c -5.26       c   -2.0000
iter: 599 02:47:16   -12.014955c -4.15       c   -2.0000
iter: 600 02:49:25   -12.014950c -3.12       c   -2.0000
iter: 601 02:51:34   -12.014955c -5.06       c   -2.0000
iter: 602 02:53:44   -12.014955c -4.13       c   -2.0000
iter: 603 02:56:00   -12.014951c -3.01       c   -2.0000
iter: 604 02:58:16   -12.014955c -5.97       c   -2.0000
iter: 605 02:58:30   -12.014955c -6.29       c   -2.0000
iter: 606 02:58:45   -12.014955c -5.08       c   -2.0000
iter: 607 03:00:53   -12.014955c -4.53       c   -2.0000
iter: 608 03:02:11   -12.014955c -4.57       c   -2.0000
iter: 609 03:04:26   -12.014927c -2.23       c   -2.0000
iter: 610 03:06:41   -12.014952c -3.35       c   -2.0000
iter: 611 03:09:03   -12.014939c -2.39       c   -2.0000
iter: 612 03:11:17   -12.014954c -3.67       c   -2.0000
iter: 613 03:11:32   -12.014955c -4.97       c   -2.0000
iter: 614 03:13:42   -12.014955c -4.91       c   -2.0000
iter: 615 03:13:57   -12.014955c -5.28       c   -2.0000
iter: 616 03:16:05   -12.014951c -3.00       c   -2.0000
iter: 617 03:18:13   -12.014955c -4.09       c   -2.0000
iter: 618 03:18:29   -12.014955c -4.18       c   -2.0000
iter: 619 03:18:45   -12.014955c -5.09       c   -2.0000
iter: 620 03:19:01   -12.014955c -5.21       c   -2.0000
iter: 621 03:19:16   -12.014955c -4.66       c   -2.0000
iter: 622 03:19:32   -12.014955c -4.13       c   -2.0000
iter: 623 03:21:25   -12.014953c -3.94       c   -2.0000
iter: 624 03:21:41   -12.014955c -4.61       c   -2.0000
iter: 625 03:24:09   -12.014783c -2.27       c   -2.0000
iter: 626 03:26:38   -12.014954c -3.83       c   -2.0000
iter: 627 03:26:53   -12.014953c -3.04       c   -2.0000
iter: 628 03:29:01   -12.014954c -3.45       c   -2.0000
iter: 629 03:29:15   -12.014955c -4.96       c   -2.0000
iter: 630 03:31:25   -12.014955c -3.93       c   -2.0000
iter: 631 03:32:57   -12.014955c -5.32       c   -2.0000
iter: 632 03:35:34   -12.013856c -0.64       c   -2.0000
iter: 633 03:38:10   -12.014955c -5.36       c   -2.0000
iter: 634 03:40:12   -12.014955c -4.52       c   -2.0000
iter: 635 03:40:27   -12.014955c -4.03       c   -2.0000
iter: 636 03:40:43   -12.014955c -5.25       c   -2.0000
iter: 637 03:40:58   -12.014955c -5.61       c   -2.0000
iter: 638 03:41:14   -12.014955c -4.76       c   -2.0000
iter: 639 03:41:29   -12.014955c -4.47       c   -2.0000
iter: 640 03:41:45   -12.014955c -4.11       c   -2.0000
iter: 641 03:42:01   -12.014955c -5.37       c   -2.0000
iter: 642 03:44:09   -12.014954c -3.87       c   -2.0000
iter: 643 03:44:25   -12.014954c -3.76       c   -2.0000
iter: 644 03:46:47   -12.014909c -2.16       c   -2.0000
iter: 645 03:49:12   -12.014955c -3.86       c   -2.0000
iter: 646 03:49:26   -12.014952c -3.09       c   -2.0000
iter: 647 03:49:41   -12.014955c -4.81       c   -2.0000
iter: 648 03:49:57   -12.014955c -6.09       c   -2.0000
iter: 649 03:50:12   -12.014955c -5.21       c   -2.0000
iter: 650 03:50:28   -12.014955c -4.99       c   -2.0000
iter: 651 03:50:44   -12.014955c -4.18       c   -2.0000
iter: 652 03:53:09   -12.014948c -3.48       c   -2.0000
iter: 653 03:55:17   -12.014954c -4.59       c   -2.0000
iter: 654 03:57:25   -12.014954c -3.57       c   -2.0000
iter: 655 03:59:32   -12.014947c -2.67       c   -2.0000
iter: 656 04:01:39   -12.014955c -5.46       c   -2.0000
iter: 657 04:01:54   -12.014955c -5.14       c   -2.0000
iter: 658 04:02:10   -12.014955c -4.14       c   -2.0000
iter: 659 04:02:27   -12.014955c -4.06       c   -2.0000
iter: 660 04:02:42   -12.014955c -4.55       c   -2.0000
iter: 661 04:02:57   -12.014955c -5.58       c   -2.0000
iter: 662 04:05:07   -12.014953c -4.05       c   -2.0000
iter: 663 04:05:23   -12.014955c -4.55       c   -2.0000
iter: 664 04:07:54   -12.014841c -2.16       c   -2.0000
iter: 665 04:10:54   -12.014953c -3.14       c   -2.0000
iter: 666 04:13:05   -12.014939c -2.27       c   -2.0000
iter: 667 04:13:22   -12.014955c -4.67       c   -2.0000
iter: 668 04:15:37   -12.014955c -3.97       c   -2.0000
iter: 669 04:15:53   -12.014955c -5.22       c   -2.0000
iter: 670 04:18:03   -12.014954c -3.69       c   -2.0000
iter: 671 04:18:18   -12.014955c -5.38       c   -2.0000
iter: 672 04:20:28   -12.014952c -3.29       c   -2.0000
iter: 673 04:22:37   -12.014955c -4.37       c   -2.0000
iter: 674 04:24:32   -12.014955c -4.94       c   -2.0000
iter: 675 04:26:14   -12.014955c -4.38       c   -2.0000
iter: 676 04:28:24   -12.014949c -2.99       c   -2.0000
iter: 677 04:30:39   -12.014955c -4.15       c   -2.0000
iter: 678 04:32:13   -12.014954c -3.28       c   -2.0000
iter: 679 04:34:10   -12.014954c -3.50       c   -2.0000
iter: 680 04:36:20   -12.014955c -5.90       c   -2.0000
iter: 681 04:36:35   -12.014955c -5.20       c   -2.0000
iter: 682 04:36:50   -12.014955c -4.72       c   -2.0000
iter: 683 04:37:05   -12.014955c -4.34       c   -2.0000
iter: 684 04:37:21   -12.014955c -6.19       c   -2.0000
iter: 685 04:37:36   -12.014955c -7.91c      c   -2.0000

Occupied states converged after 5536 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  04:37:41  -12.584047     2.7e+02
iter:   2  04:37:46  -12.698714     5.9e+01
iter:   3  04:37:53  -12.730690     2.8e+02
iter:   4  04:37:59  -12.660046     6.4e+02
iter:   5  04:38:06  -12.727876     4.3e+02
iter:   6  04:38:12  -12.810569     1.7e+02
iter:   7  04:38:19  -12.795324     2.6e+02
iter:   8  04:38:26  -12.861778     2.3e+01
iter:   9  04:38:32  -12.669084     6.0e+02
iter:  10  04:38:38  -12.776296     2.6e+02
iter:  11  04:38:45  -12.533483     1.0e+03
iter:  12  04:38:52  -12.782611     2.8e+02
iter:  13  04:38:58  -12.656403     7.3e+02
iter:  14  04:39:04  -12.853076     1.7e+02
iter:  15  04:39:11  -11.590881     4.1e+03
iter:  16  04:39:18  -11.996972     2.8e+03
iter:  17  04:39:24  -12.901480     1.7e+01
iter:  18  04:39:30  -12.876165     1.0e+02
iter:  19  04:39:36  -12.899570     2.0e+01
iter:  20  04:39:44  -12.541184     1.1e+03
iter:  21  04:39:50  -12.819553     2.3e+02
iter:  22  04:39:57  -12.864823     1.1e+02
iter:  23  04:40:04  -12.886926     4.9e+01
iter:  24  04:40:11  -12.390425     1.5e+03
iter:  25  04:40:17  -12.593100     8.5e+02
iter:  26  04:40:24  -12.794296     2.3e+02
iter:  27  04:40:30  -12.859809     3.6e+01
iter:  28  04:40:37  -12.834998     1.2e+02
iter:  29  04:40:43  -12.843194     7.9e+01
iter:  30  04:40:49  -12.827949     1.0e+02
iter:  31  04:40:55  -12.854925     5.7e+00
iter:  32  04:41:01  -12.834924     5.1e+01
iter:  33  04:41:08  -12.671118     5.4e+02
iter:  34  04:41:15  -12.837914     4.4e+00
iter:  35  04:41:21  -12.840268     1.1e+01
iter:  36  04:41:28  -12.826473     5.2e+01
iter:  37  04:41:35  -12.784513     1.5e+02
iter:  38  04:41:42  -12.828892     8.2e+00
iter:  39  04:41:48  -12.826143     1.5e+01
iter:  40  04:41:55  -12.816368     3.2e+01
iter:  41  04:42:02  -12.665323     4.8e+02
iter:  42  04:42:09  -12.812337     2.8e+01
iter:  43  04:42:15  -12.820593     4.9e+00
iter:  44  04:42:21  -12.808551     3.6e+01
iter:  45  04:42:28  -12.802969     3.5e+01
iter:  46  04:42:34  -12.731641     2.2e+02
iter:  47  04:42:41  -12.775923     7.4e+01
iter:  48  04:42:47  -12.803233     3.5e+00
iter:  49  04:42:54  -12.805320     1.4e-01
iter:  50  04:43:01  -12.799066     9.0e+00
iter:  51  04:43:07  -12.754849     1.3e+02
iter:  52  04:43:13  -12.784549     2.6e+01
iter:  53  04:43:19  -12.791224     9.7e-01
iter:  54  04:43:25  -12.778800     2.3e+01
iter:  55  04:43:32  -12.617914     4.7e+02
iter:  56  04:43:38  -12.773773     1.6e+01
iter:  57  04:43:45  -12.781060     3.0e-01
iter:  58  04:43:51  -12.779673     2.6e+00
iter:  59  04:43:57  -12.767894     2.7e+01
iter:  60  04:44:04  -12.612232     4.8e+02
iter:  61  04:44:11  -12.762819     2.1e+01
iter:  62  04:44:18  -12.769411     1.7e+00
iter:  63  04:44:24  -12.754404     3.6e+01
iter:  64  04:44:31  -12.740001     4.4e+01
iter:  65  04:44:38  -12.697636     1.4e+02
iter:  66  04:44:44  -12.691864     1.3e+02
iter:  67  04:44:51  -12.740182     1.5e+00
iter:  68  04:44:57  -12.741046     5.6e-02
iter:  69  04:45:04  -12.736890     5.8e+00
iter:  70  04:45:10  -12.674258     1.8e+02
iter:  71  04:45:16  -12.728790     1.0e+01
iter:  72  04:45:22  -12.731374     5.2e-02
iter:  73  04:45:28  -12.727455     3.7e+00
iter:  74  04:45:34  -12.724356     2.9e+00
iter:  75  04:45:41  -12.704605     4.4e+01
iter:  76  04:45:48  -12.720764     8.7e-01
iter:  77  04:45:55  -12.721368     5.9e-02
iter:  78  04:46:01  -12.720131     2.1e+00
iter:  79  04:46:07  -12.719029     2.3e+00
iter:  80  04:46:14  -12.676247     1.3e+02
iter:  81  04:46:21  -12.717756     2.2e+00
iter:  82  04:46:28  -12.718627     8.8e-02
iter:  83  04:46:34  -12.717917     3.1e+00
iter:  84  04:46:40  -12.717878     3.8e+00
iter:  85  04:46:46  -12.701624     5.4e+01
iter:  86  04:46:52  -12.719241     5.6e-01
iter:  87  04:46:58  -12.719399     9.2e-02
iter:  88  04:47:05  -12.719183     3.6e-01
iter:  89  04:47:11  -12.715749     1.0e+01
iter:  90  04:47:17  -12.718577     1.1e+00
iter:  91  04:47:23  -12.718647     7.9e-01
iter:  92  04:47:29  -12.718254     1.8e+00
iter:  93  04:47:35  -12.714870     1.1e+01
iter:  94  04:47:41  -12.717828     1.0e+00
iter:  95  04:47:48  -12.718143     2.1e-01
iter:  96  04:47:54  -12.718159     8.8e-02
iter:  97  04:48:00  -12.717543     2.0e+00
iter:  98  04:48:06  -12.716933     3.6e+00
iter:  99  04:48:13  -12.718012     4.0e-01
iter: 100  04:48:19  -12.718100     2.5e-01

LUMO did not converged after 100 iterations

Converged after 685 iterations.

Dipole moment: (-0.394679, -0.228521, 0.323880) |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, -0.008052)
   2 H  ( 0.000000,  0.000000, -0.008051)
   3 H  ( 0.000000,  0.000000, -0.000603)

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

Kinetic:        +18.036456
Potential:      -17.454096
External:        +0.000000
XC:             -12.847013
Entropy (-ST):   +0.000000
Local:           +0.249698
SIC:             +0.000000
--------------------------
Free energy:    -12.014955
Extrapolated:   -12.014955

Spin contamination: 0.017090 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.86948    1.00000    -27.10795    1.00000
    1    -16.09106    1.00000    -16.60236    1.00000
    2    -15.73551    1.00000    -16.45252    1.00000
    3    -10.13002    0.00000    -13.69592    1.00000
    4     -2.08311    0.00000     -1.60574    1.00000
    5     -0.38521    0.00000     -2.97499    0.00000
    6      0.03851    0.00000     -1.21741    0.00000
    7      0.19641    0.00000     -0.76059    0.00000
    8      0.41886    0.00000     -0.39762    0.00000
    9      0.48974    0.00000     -0.39028    0.00000
   10      0.57678    0.00000     -0.18904    0.00000
   11      0.70387    0.00000     -0.08864    0.00000
   12      0.74476    0.00000      0.10317    0.00000
   13      0.79886    0.00000      0.11703    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.609     1.609   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.775     0.033   0.0% |
 Atomic:                                     0.275     0.275   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.053     0.053   0.0% |
 Communicate:                                0.221     0.221   0.0% |
 Hartree integrate/restrict:                 0.907     0.907   0.0% |
 Poisson:                                    4.497     0.163   0.0% |
  Communicate from 1D:                       0.759     0.759   0.0% |
  Communicate from 2D:                       0.691     0.691   0.0% |
  Communicate to 1D:                         0.638     0.638   0.0% |
  Communicate to 2D:                         0.800     0.800   0.0% |
  FFT 1D:                                    0.447     0.447   0.0% |
  FFT 2D:                                    1.000     1.000   0.0% |
 XC 3D grid:                                18.677    18.677   0.0% |
 vbar:                                       0.112     0.112   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               56047.370    49.235   0.1% |
 Apply hamiltonian:                          9.649     9.649   0.0% |
 Density:                                    0.756     0.000   0.0% |
  Atomic density matrices:                   0.026     0.026   0.0% |
  Mix:                                       0.616     0.616   0.0% |
  Multipole moments:                         0.027     0.027   0.0% |
  Pseudo density:                            0.087     0.087   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               55967.966   455.376   0.8% |
  Apply hamiltonian:                         8.687     8.687   0.0% |
  Density:                                   2.296     0.000   0.0% |
   Atomic density matrices:                  0.024     0.024   0.0% |
   Mix:                                      1.894     1.894   0.0% |
   Multipole moments:                        0.079     0.079   0.0% |
   Pseudo density:                           0.299     0.299   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   8264.111  8264.111  14.7% |-----|
  Hamiltonian:                              37.519     0.073   0.0% |
   Atomic:                                   0.422     0.422   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.186     0.186   0.0% |
   Communicate:                              0.373     0.373   0.0% |
   Hartree integrate/restrict:               1.314     1.314   0.0% |
   New Kinetic Energy:                       2.467     2.467   0.0% |
   Poisson:                                  6.492     0.312   0.0% |
    Communicate from 1D:                     0.994     0.994   0.0% |
    Communicate from 2D:                     0.883     0.883   0.0% |
    Communicate to 1D:                       1.003     1.003   0.0% |
    Communicate to 2D:                       1.062     1.062   0.0% |
    FFT 1D:                                  0.671     0.671   0.0% |
    FFT 2D:                                  1.567     1.567   0.0% |
   XC 3D grid:                              26.093    26.093   0.0% |
   vbar:                                     0.099     0.099   0.0% |
  Inner loop:                            46929.936  1075.974   1.9% ||
   Energy and gradients:                  8007.323   123.585   0.2% |
    Unitary gradients:                     596.626   596.626   1.1% |
    e/g grid calculations:                7287.112   218.473   0.4% |
     Apply hamiltonian:                   7068.639  7068.639  12.6% |----|
   Unitary matrix:                           3.240     3.240   0.0% |
   Update Kohn-Sham energy:              37843.398    64.786   0.1% |
    Density:                              1955.442     0.233   0.0% |
     Atomic density matrices:               74.404    74.404   0.1% |
     Mix:                                 1596.175  1596.175   2.8% ||
     Multipole moments:                     60.754    60.754   0.1% |
     Pseudo density:                       223.877   223.704   0.4% |
      Symmetrize density:                    0.173     0.173   0.0% |
    Hamiltonian:                         35823.170    44.099   0.1% |
     Atomic:                               356.785   356.706   0.6% |
      XC Correction:                         0.079     0.079   0.0% |
     Calculate atomic Hamiltonians:        111.049   111.049   0.2% |
     Communicate:                          303.543   303.543   0.5% |
     Hartree integrate/restrict:          1210.279  1210.279   2.2% ||
     New Kinetic Energy:                  2173.284  2173.284   3.9% |-|
     Poisson:                             5749.026   259.528   0.5% |
      Communicate from 1D:                 970.937   970.937   1.7% ||
      Communicate from 2D:                 946.805   946.805   1.7% ||
      Communicate to 1D:                   830.885   830.885   1.5% ||
      Communicate to 2D:                  1021.229  1021.229   1.8% ||
      FFT 1D:                              548.253   548.253   1.0% |
      FFT 2D:                             1171.390  1171.390   2.1% ||
     XC 3D grid:                         25765.947 25765.947  45.9% |-----------------|
     vbar:                                 109.158   109.158   0.2% |
  LUMO gradient:                           116.647    33.204   0.1% |
   Apply hamiltonian:                       83.443    83.443   0.1% |
  Orthonormalize:                          153.395     0.480   0.0% |
   Orthonormalize:                           0.400     0.000   0.0% |
    calc_s_matrix:                           0.085     0.085   0.0% |
    inverse-cholesky:                        0.097     0.097   0.0% |
    projections:                             0.052     0.052   0.0% |
    rotate_psi_s:                            0.165     0.165   0.0% |
   calc_s_matrix:                           31.823    31.823   0.1% |
   inverse-cholesky:                        27.467    27.467   0.0% |
   projections:                             33.207    33.207   0.1% |
   rotate_psi_s:                            60.019    60.019   0.1% |
 Hamiltonian:                               12.110     0.004   0.0% |
  Atomic:                                    0.138     0.138   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.052     0.052   0.0% |
  Communicate:                               0.111     0.111   0.0% |
  Hartree integrate/restrict:                0.393     0.393   0.0% |
  New Kinetic Energy:                        0.981     0.981   0.0% |
  Poisson:                                   2.009     0.040   0.0% |
   Communicate from 1D:                      0.306     0.306   0.0% |
   Communicate from 2D:                      0.365     0.365   0.0% |
   Communicate to 1D:                        0.268     0.268   0.0% |
   Communicate to 2D:                        0.368     0.368   0.0% |
   FFT 1D:                                   0.210     0.210   0.0% |
   FFT 2D:                                   0.452     0.452   0.0% |
  XC 3D grid:                                8.363     8.363   0.0% |
  vbar:                                      0.059     0.059   0.0% |
 Inner loop:                                 7.234     0.415   0.0% |
  Energy and gradients:                      1.227     0.039   0.0% |
   Unitary gradients:                        0.082     0.082   0.0% |
   e/g grid calculations:                    1.106     0.039   0.0% |
    Apply hamiltonian:                       1.067     1.067   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   5.592     0.014   0.0% |
   Density:                                  0.256     0.000   0.0% |
    Atomic density matrices:                 0.013     0.013   0.0% |
    Mix:                                     0.206     0.206   0.0% |
    Multipole moments:                       0.005     0.005   0.0% |
    Pseudo density:                          0.032     0.032   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              5.322     0.012   0.0% |
    Atomic:                                  0.070     0.070   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.020     0.020   0.0% |
    Communicate:                             0.052     0.052   0.0% |
    Hartree integrate/restrict:              0.181     0.181   0.0% |
    New Kinetic Energy:                      0.291     0.291   0.0% |
    Poisson:                                 0.818     0.032   0.0% |
     Communicate from 1D:                    0.105     0.105   0.0% |
     Communicate from 2D:                    0.119     0.119   0.0% |
     Communicate to 1D:                      0.137     0.137   0.0% |
     Communicate to 2D:                      0.160     0.160   0.0% |
     FFT 1D:                                 0.080     0.080   0.0% |
     FFT 2D:                                 0.185     0.185   0.0% |
    XC 3D grid:                              3.866     3.866   0.0% |
    vbar:                                    0.012     0.012   0.0% |
 Orthonormalize:                             0.370     0.000   0.0% |
  Orthonormalize:                            0.370     0.000   0.0% |
   calc_s_matrix:                            0.066     0.066   0.0% |
   inverse-cholesky:                         0.084     0.084   0.0% |
   projections:                              0.056     0.056   0.0% |
   rotate_psi_s:                             0.164     0.164   0.0% |
 projections:                                0.049     0.049   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      31.228    31.228   0.1% |
-------------------------------------------------------------------
Total:                                             56104.985 100.0%

Memory usage: 2.26 GiB
Date: Thu Jul 20 04:48:30 2023
