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

User:   aes38@compute-38
Date:   Wed Jul 19 13:18:02 2023
Arch:   x86_64
Pid:    279023
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: 1765.43 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 13:25:18    -9.474874  +1.10       c   -2.0000
iter:   2 13:29:05   -10.711002  +0.65       c   -2.0000
iter:   3 13:32:35   -11.343798  -0.19       c   -2.0000
iter:   4 13:35:25   -11.444227  -0.70       c   -2.0000
iter:   5 13:38:55   -11.587286  -0.04       c   -2.0000
iter:   6 13:42:59   -11.649234  +0.77       c   -2.0000
iter:   7 13:47:23   -11.761721  +1.19       c   -2.0000
iter:   8 13:51:09   -11.573952  +1.90       c   -2.0000
iter:   9 13:55:11   -11.927054  +0.94       c   -2.0000
iter:  10 13:57:25   -11.976995  -0.39       c   -2.0000
iter:  11 13:59:54   -11.982766  -0.45       c   -2.0000
iter:  12 14:02:59   -11.973790  +0.54       c   -2.0000
iter:  13 14:06:05   -11.917402  +1.26       c   -2.0000
iter:  14 14:08:53   -11.994633  -0.30       c   -2.0000
iter:  15 14:12:00   -11.993849  +0.13       c   -2.0000
iter:  16 14:14:46   -11.993902c +0.27       c   -2.0000
iter:  17 14:19:02   -11.930631  +1.23       c   -2.0000
iter:  18 14:21:51   -12.003525  -0.99       c   -2.0000
iter:  19 14:24:08   -12.004229  -1.42       c   -2.0000
iter:  20 14:26:35   -12.003712c -0.49       c   -2.0000
iter:  21 14:29:33   -11.992199  +0.57       c   -2.0000
iter:  22 14:31:52   -12.003880  -0.26       c   -2.0000
iter:  23 14:34:52   -12.005580  -0.55       c   -2.0000
iter:  24 14:37:53   -12.005505c -0.35       c   -2.0000
iter:  25 14:41:09   -11.995437  +0.57       c   -2.0000
iter:  26 14:44:13   -12.007438  -0.48       c   -2.0000
iter:  27 14:46:31   -12.008539  -0.67       c   -2.0000
iter:  28 14:49:34   -12.007887c -0.22       c   -2.0000
iter:  29 14:52:23   -11.999775  +0.53       c   -2.0000
iter:  30 14:55:24   -12.010441  -0.38       c   -2.0000
iter:  31 14:58:14   -12.011856  -0.87       c   -2.0000
iter:  32 15:01:18   -12.010804c -0.30       c   -2.0000
iter:  33 15:04:20   -12.001996  +0.47       c   -2.0000
iter:  34 15:07:24   -12.011352  -0.26       c   -2.0000
iter:  35 15:09:30   -12.013375  -0.97       c   -2.0000
iter:  36 15:11:40   -12.013066c -0.51       c   -2.0000
iter:  37 15:14:41   -12.012815c -0.32       c   -2.0000
iter:  38 15:17:31   -12.013544c -0.63       c   -2.0000
iter:  39 15:20:18   -12.014404c -1.81       c   -2.0000
iter:  40 15:22:27   -12.014390c -0.96       c   -2.0000
iter:  41 15:25:02   -12.014510c -1.15       c   -2.0000
iter:  42 15:26:50   -12.014576c -1.24       c   -2.0000
iter:  43 15:28:25   -12.014774c -1.90       c   -2.0000
iter:  44 15:30:25   -12.014638c -1.07       c   -2.0000
iter:  45 15:32:01   -12.014331c -0.73       c   -2.0000
iter:  46 15:32:31   -12.014897c -2.33       c   -2.0000
iter:  47 15:33:00   -12.014917c -3.18       c   -2.0000
iter:  48 15:35:09   -12.014911c -2.18       c   -2.0000
iter:  49 15:36:46   -12.014876c -1.67       c   -2.0000
iter:  50 15:38:00   -12.014933c -2.49       c   -2.0000
iter:  51 15:38:29   -12.014945c -3.28       c   -2.0000
iter:  52 15:38:58   -12.014948c -3.26       c   -2.0000
iter:  53 15:39:26   -12.014942c -2.52       c   -2.0000
iter:  54 15:39:55   -12.014950c -3.33       c   -2.0000
iter:  55 15:40:25   -12.014951c -3.68       c   -2.0000
iter:  56 15:40:53   -12.014952c -3.50       c   -2.0000
iter:  57 15:41:23   -12.014951c -3.22       c   -2.0000
iter:  58 15:41:52   -12.014953c -3.57       c   -2.0000
iter:  59 15:42:21   -12.014953c -3.66       c   -2.0000
iter:  60 15:44:21   -12.014952c -3.46       c   -2.0000
iter:  61 15:44:50   -12.014954c -4.41       c   -2.0000
iter:  62 15:46:16   -12.014954c -3.74       c   -2.0000
iter:  63 15:46:45   -12.014954c -3.67       c   -2.0000
iter:  64 15:47:14   -12.014954c -3.60       c   -2.0000
iter:  65 15:47:42   -12.014955c -3.95       c   -2.0000
iter:  66 15:48:12   -12.014954c -3.68       c   -2.0000
iter:  67 15:48:41   -12.014955c -4.79       c   -2.0000
iter:  68 15:49:10   -12.014955c -4.33       c   -2.0000
iter:  69 15:49:38   -12.014955c -4.27       c   -2.0000
iter:  70 15:50:07   -12.014955c -3.92       c   -2.0000
iter:  71 15:50:36   -12.014955c -5.46       c   -2.0000
iter:  72 15:51:05   -12.014955c -4.36       c   -2.0000
iter:  73 15:51:34   -12.014955c -4.27       c   -2.0000
iter:  74 15:53:33   -12.014952c -3.18       c   -2.0000
iter:  75 15:54:02   -12.014955c -4.90       c   -2.0000
iter:  76 15:56:01   -12.014954c -4.26       c   -2.0000
iter:  77 15:57:59   -12.014955c -4.57       c   -2.0000
iter:  78 15:58:28   -12.014955c -4.01       c   -2.0000
iter:  79 15:58:57   -12.014955c -5.38       c   -2.0000
iter:  80 15:59:26   -12.014955c -5.40       c   -2.0000
iter:  81 15:59:55   -12.014955c -3.90       c   -2.0000
iter:  82 16:00:25   -12.014955c -4.02       c   -2.0000
iter:  83 16:00:54   -12.014955c -4.69       c   -2.0000
iter:  84 16:01:23   -12.014955c -4.83       c   -2.0000
iter:  85 16:01:52   -12.014955c -4.26       c   -2.0000
iter:  86 16:03:51   -12.014953c -3.33       c   -2.0000
iter:  87 16:04:20   -12.014955c -4.36       c   -2.0000
iter:  88 16:04:50   -12.014955c -3.73       c   -2.0000
iter:  89 16:06:50   -12.014954c -3.86       c   -2.0000
iter:  90 16:07:19   -12.014955c -4.45       c   -2.0000
iter:  91 16:09:31   -12.014951c -3.06       c   -2.0000
iter:  92 16:11:30   -12.014955c -4.49       c   -2.0000
iter:  93 16:11:59   -12.014955c -4.10       c   -2.0000
iter:  94 16:12:28   -12.014955c -4.16       c   -2.0000
iter:  95 16:14:27   -12.014954c -4.35       c   -2.0000
iter:  96 16:16:38   -12.014955c -5.17       c   -2.0000
iter:  97 16:17:06   -12.014955c -4.25       c   -2.0000
iter:  98 16:19:17   -12.014946c -4.13       c   -2.0000
iter:  99 16:21:27   -12.014955c -4.74       c   -2.0000
iter: 100 16:21:56   -12.014955c -4.23       c   -2.0000
iter: 101 16:24:06   -12.014942c -2.91       c   -2.0000
iter: 102 16:26:17   -12.014955c -5.22       c   -2.0000
iter: 103 16:26:46   -12.014955c -4.27       c   -2.0000
iter: 104 16:28:56   -12.014952c -4.35       c   -2.0000
iter: 105 16:30:56   -12.014955c -4.95       c   -2.0000
iter: 106 16:31:25   -12.014955c -4.42       c   -2.0000
iter: 107 16:33:36   -12.014953c -4.37       c   -2.0000
iter: 108 16:35:45   -12.014955c -5.71       c   -2.0000
iter: 109 16:36:13   -12.014955c -5.62       c   -2.0000
iter: 110 16:38:22   -12.014952c -3.94       c   -2.0000
iter: 111 16:40:32   -12.014955c -5.29       c   -2.0000
iter: 112 16:41:02   -12.014955c -4.15       c   -2.0000
iter: 113 16:43:12   -12.014952c -3.22       c   -2.0000
iter: 114 16:45:24   -12.014955c -6.14       c   -2.0000
iter: 115 16:45:53   -12.014955c -5.33       c   -2.0000
iter: 116 16:48:02   -12.014953c -4.66       c   -2.0000
iter: 117 16:50:12   -12.014955c -5.75       c   -2.0000
iter: 118 16:50:41   -12.014955c -5.27       c   -2.0000
iter: 119 16:52:50   -12.014953c -5.01       c   -2.0000
iter: 120 16:55:00   -12.014955c -6.48       c   -2.0000
iter: 121 16:55:30   -12.014955c -6.13       c   -2.0000
iter: 122 16:57:40   -12.014954c -4.99       c   -2.0000
iter: 123 16:59:40   -12.014955c -6.43       c   -2.0000
iter: 124 17:01:16   -12.014955c -5.75       c   -2.0000
iter: 125 17:03:17   -12.014955c -6.49       c   -2.0000
iter: 126 17:03:46   -12.014955c -5.98       c   -2.0000
iter: 127 17:05:46   -12.014955c -5.48       c   -2.0000
iter: 128 17:06:15   -12.014955c -5.84       c   -2.0000
iter: 129 17:08:49   -12.014947c -3.95       c   -2.0000
iter: 130 17:11:11   -12.014955c -4.80       c   -2.0000
iter: 131 17:11:40   -12.014955c -4.19       c   -2.0000
iter: 132 17:12:09   -12.014955c -6.34       c   -2.0000
iter: 133 17:12:37   -12.014955c -4.53       c   -2.0000
iter: 134 17:13:07   -12.014955c -4.09       c   -2.0000
iter: 135 17:13:36   -12.014955c -4.01       c   -2.0000
iter: 136 17:16:09   -12.014953c -3.69       c   -2.0000
iter: 137 17:18:19   -12.014954c -4.05       c   -2.0000
iter: 138 17:20:29   -12.014952c -3.06       c   -2.0000
iter: 139 17:20:57   -12.014955c -4.34       c   -2.0000
iter: 140 17:21:26   -12.014955c -4.10       c   -2.0000
iter: 141 17:24:00   -12.014929c -3.10       c   -2.0000
iter: 142 17:26:24   -12.014955c -4.53       c   -2.0000
iter: 143 17:28:24   -12.014955c -4.53       c   -2.0000
iter: 144 17:28:53   -12.014955c -4.53       c   -2.0000
iter: 145 17:29:23   -12.014955c -3.90       c   -2.0000
iter: 146 17:31:34   -12.014953c -3.51       c   -2.0000
iter: 147 17:33:44   -12.014955c -4.70       c   -2.0000
iter: 148 17:35:55   -12.014955c -4.42       c   -2.0000
iter: 149 17:36:23   -12.014955c -3.84       c   -2.0000
iter: 150 17:36:52   -12.014955c -5.82       c   -2.0000
iter: 151 17:37:21   -12.014955c -7.53c      c   -2.0000

Occupied states converged after 957 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:37:30  -12.746504     5.2e+00
iter:   2  17:37:42  -12.792698     2.2e+00
iter:   3  17:37:56  -12.880418     5.1e+01
iter:   4  17:38:09  -12.922303     2.1e+01
iter:   5  17:38:22  -12.928061     3.0e+00
iter:   6  17:38:36  -12.905826     5.7e+01
iter:   7  17:38:49  -12.923060     2.3e+00
iter:   8  17:39:03  -12.921645     1.5e+00
iter:   9  17:39:16  -12.893091     6.5e+01
iter:  10  17:39:29  -12.884148     6.9e+01
iter:  11  17:39:43  -12.839374     1.9e+02
iter:  12  17:39:56  -12.795701     2.8e+02
iter:  13  17:40:09  -12.750855     3.7e+02
iter:  14  17:40:23  -12.687857     4.9e+02
iter:  15  17:40:36  -12.663329     5.1e+02
iter:  16  17:40:49  -12.683284     5.1e+02
iter:  17  17:41:02  -12.697809     5.0e+02
iter:  18  17:41:16  -12.709813     4.9e+02
iter:  19  17:41:29  -12.689930     5.7e+02
iter:  20  17:41:43  -12.700452     5.2e+02
iter:  21  17:41:56  -12.692265     5.6e+02
iter:  22  17:42:09  -12.704498     5.1e+02
iter:  23  17:42:23  -12.720892     4.7e+02
iter:  24  17:42:36  -12.723725     4.5e+02
iter:  25  17:42:49  -12.720081     4.7e+02
iter:  26  17:43:02  -12.710691     4.9e+02
iter:  27  17:43:15  -12.720237     4.7e+02
iter:  28  17:43:29  -12.710615     4.9e+02
iter:  29  17:43:42  -12.694467     5.1e+02
iter:  30  17:43:55  -12.671920     5.4e+02
iter:  31  17:44:08  -12.619837     6.1e+02
iter:  32  17:44:22  -12.548367     7.1e+02
iter:  33  17:44:35  -12.393262     9.8e+02
iter:  34  17:44:48  -12.182664     1.4e+03
iter:  35  17:45:01  -11.917576     1.9e+03
iter:  36  17:45:14  -11.610441     2.6e+03
iter:  37  17:45:28  -11.264530     3.4e+03
iter:  38  17:45:41  -10.880895     4.2e+03
iter:  39  17:45:54  -10.458287     5.2e+03
iter:  40  17:46:08   -9.995869     6.2e+03
iter:  41  17:46:21   -9.493903     7.4e+03
iter:  42  17:46:34   -9.992088     6.2e+03
iter:  43  17:46:46  -10.453020     5.2e+03
iter:  44  17:47:00  -10.048410     6.1e+03
iter:  45  17:47:14   -9.656948     7.0e+03
iter:  46  17:47:27   -9.133389     8.2e+03
iter:  47  17:47:40   -9.681590     6.9e+03
iter:  48  17:47:54  -10.225697     5.7e+03
iter:  49  17:48:07  -10.699054     4.6e+03
iter:  50  17:48:20  -11.153639     3.6e+03
iter:  51  17:48:33  -11.564014     2.7e+03
iter:  52  17:48:46  -11.144486     3.6e+03
iter:  53  17:48:59  -10.659886     4.7e+03
iter:  54  17:49:13  -10.119259     5.9e+03
iter:  55  17:49:26   -9.519371     7.3e+03
iter:  56  17:49:39  -10.130924     5.9e+03
iter:  57  17:49:52  -10.666312     4.7e+03
iter:  58  17:50:05  -11.141667     3.6e+03
iter:  59  17:50:19  -11.565192     2.7e+03
iter:  60  17:50:32  -11.937623     1.9e+03
iter:  61  17:50:46  -11.550126     2.7e+03
iter:  62  17:50:59  -11.094519     3.7e+03
iter:  63  17:51:12  -10.578145     4.9e+03
iter:  64  17:51:25   -9.996885     6.2e+03
iter:  65  17:51:38  -10.580266     4.9e+03
iter:  66  17:51:52  -11.092451     3.7e+03
iter:  67  17:52:05  -11.539112     2.7e+03
iter:  68  17:52:19  -11.927037     1.9e+03
iter:  69  17:52:32  -11.525369     2.8e+03
iter:  70  17:52:45  -11.051759     3.8e+03
iter:  71  17:52:58  -10.511133     5.0e+03
iter:  72  17:53:12   -9.900629     6.4e+03
iter:  73  17:53:25  -10.508417     5.1e+03
iter:  74  17:53:39  -11.042455     3.8e+03
iter:  75  17:53:52  -11.509838     2.8e+03
iter:  76  17:54:06  -11.915999     1.9e+03
iter:  77  17:54:19  -12.257265     1.2e+03
iter:  78  17:54:32  -12.529565     6.0e+02
iter:  79  17:54:45  -12.724883     2.3e+02
iter:  80  17:54:59  -12.834804     7.1e+01
iter:  81  17:55:12  -12.744005     2.1e+02
iter:  82  17:55:25  -12.749283     2.2e+02
iter:  83  17:55:39  -12.881430     7.6e+01
iter:  84  17:55:52  -12.940417     1.7e+01
iter:  85  17:56:05  -12.987130     1.6e+01
iter:  86  17:56:18  -12.961749     4.3e+01
iter:  87  17:56:31  -12.908272     6.3e+01
iter:  88  17:56:44  -12.927560     7.5e+01
iter:  89  17:56:58  -12.912291     1.0e+02
iter:  90  17:57:11  -12.869935     1.5e+02
iter:  91  17:57:24  -12.798091     2.3e+02
iter:  92  17:57:38  -12.699357     3.2e+02
iter:  93  17:57:51  -12.588405     4.2e+02
iter:  94  17:58:05  -12.502723     4.7e+02
iter:  95  17:58:18  -12.440275     4.5e+02
iter:  96  17:58:31  -12.377011     4.0e+02
iter:  97  17:58:45  -12.272954     3.6e+02
iter:  98  17:58:58  -12.086496     3.7e+02
iter:  99  17:59:12  -11.776050     4.5e+02
iter: 100  17:59:25  -11.298701     6.5e+02

LUMO did not converged after 100 iterations

Converged after 151 iterations.

Dipole moment: (-0.402677, -0.204426, 0.323346) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.489232)
   1 H  ( 0.000000,  0.000000, -0.007988)
   2 H  ( 0.000000,  0.000000, -0.008091)
   3 H  ( 0.000000,  0.000000, -0.000597)

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

Kinetic:        +18.037362
Potential:      -17.456006
External:        +0.000000
XC:             -12.845991
Entropy (-ST):   +0.000000
Local:           +0.249683
SIC:             +0.000000
--------------------------
Free energy:    -12.014952
Extrapolated:   -12.014952

Spin contamination: 0.017091 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.86945    1.00000    -27.10793    1.00000
    1    -16.09103    1.00000    -16.60233    1.00000
    2    -15.73548    1.00000    -16.45249    1.00000
    3     -8.48814    0.00000    -13.69589    1.00000
    4     -0.85913    0.00000     -1.60572    1.00000
    5     -0.02298    0.00000     -2.23912    0.00000
    6      0.60767    0.00000     -0.83747    0.00000
    7      0.80046    0.00000     -0.45869    0.00000
    8      0.85929    0.00000     -0.24559    0.00000
    9      0.93142    0.00000     -0.05542    0.00000
   10      1.05303    0.00000      0.19158    0.00000
   11      1.24175    0.00000      0.41225    0.00000
   12      1.37510    0.00000      0.91348    0.00000
   13      1.62500    0.00000    210.18293    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.611     1.611   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.914     0.052   0.0% |
 Atomic:                                     0.239     0.239   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.077     0.077   0.0% |
 Communicate:                                0.272     0.272   0.0% |
 Hartree integrate/restrict:                 0.989     0.989   0.0% |
 Poisson:                                    4.475     0.177   0.0% |
  Communicate from 1D:                       0.609     0.609   0.0% |
  Communicate from 2D:                       0.697     0.697   0.0% |
  Communicate to 1D:                         0.688     0.688   0.0% |
  Communicate to 2D:                         0.888     0.888   0.0% |
  FFT 1D:                                    0.465     0.465   0.0% |
  FFT 2D:                                    0.951     0.951   0.0% |
 XC 3D grid:                                18.718    18.718   0.1% |
 vbar:                                       0.092     0.092   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               17286.578    18.732   0.1% |
 Apply hamiltonian:                          9.578     9.578   0.1% |
 Density:                                    0.756     0.000   0.0% |
  Atomic density matrices:                   0.027     0.027   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:               17066.651   170.364   1.0% |
  Apply hamiltonian:                         9.215     9.215   0.1% |
  Density:                                   2.259     0.000   0.0% |
   Atomic density matrices:                  0.099     0.099   0.0% |
   Mix:                                      1.856     1.856   0.0% |
   Multipole moments:                        0.083     0.083   0.0% |
   Pseudo density:                           0.221     0.221   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   3891.954  3891.954  22.4% |--------|
  Hamiltonian:                              38.007     0.011   0.0% |
   Atomic:                                   0.410     0.410   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.074     0.074   0.0% |
   Communicate:                              0.428     0.428   0.0% |
   Hartree integrate/restrict:               1.348     1.348   0.0% |
   New Kinetic Energy:                       2.702     2.702   0.0% |
   Poisson:                                  6.607     0.288   0.0% |
    Communicate from 1D:                     0.972     0.972   0.0% |
    Communicate from 2D:                     0.985     0.985   0.0% |
    Communicate to 1D:                       0.966     0.966   0.0% |
    Communicate to 2D:                       1.110     1.110   0.0% |
    FFT 1D:                                  0.720     0.720   0.0% |
    FFT 2D:                                  1.567     1.567   0.0% |
   XC 3D grid:                              26.283    26.283   0.2% |
   vbar:                                     0.144     0.144   0.0% |
  Inner loop:                            12695.779   281.358   1.6% ||
   Energy and gradients:                  2334.942    35.096   0.2% |
    Unitary gradients:                     155.032   155.032   0.9% |
    e/g grid calculations:                2144.814    52.561   0.3% |
     Apply hamiltonian:                   2092.252  2092.252  12.1% |----|
   Unitary matrix:                           0.664     0.664   0.0% |
   Update Kohn-Sham energy:              10078.815    20.716   0.1% |
    Density:                               526.525     0.076   0.0% |
     Atomic density matrices:               18.536    18.536   0.1% |
     Mix:                                  427.287   427.287   2.5% ||
     Multipole moments:                     21.278    21.278   0.1% |
     Pseudo density:                        59.347    59.313   0.3% |
      Symmetrize density:                    0.034     0.034   0.0% |
    Hamiltonian:                          9531.574     8.496   0.0% |
     Atomic:                                96.948    96.943   0.6% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:         29.234    29.234   0.2% |
     Communicate:                           86.460    86.460   0.5% |
     Hartree integrate/restrict:           305.151   305.151   1.8% ||
     New Kinetic Energy:                   661.373   661.373   3.8% |-|
     Poisson:                             1425.982    63.824   0.4% |
      Communicate from 1D:                 231.157   231.157   1.3% ||
      Communicate from 2D:                 215.751   215.751   1.2% |
      Communicate to 1D:                   202.643   202.643   1.2% |
      Communicate to 2D:                   230.624   230.624   1.3% ||
      FFT 1D:                              152.800   152.800   0.9% |
      FFT 2D:                              329.182   329.182   1.9% ||
     XC 3D grid:                          6889.215  6889.215  39.7% |---------------|
     vbar:                                  28.716    28.716   0.2% |
  LUMO gradient:                           192.714    50.628   0.3% |
   Apply hamiltonian:                      142.087   142.087   0.8% |
  Orthonormalize:                           66.359     0.106   0.0% |
   Orthonormalize:                           0.432     0.000   0.0% |
    calc_s_matrix:                           0.113     0.113   0.0% |
    inverse-cholesky:                        0.078     0.078   0.0% |
    projections:                             0.066     0.066   0.0% |
    rotate_psi_s:                            0.175     0.175   0.0% |
   calc_s_matrix:                           14.157    14.157   0.1% |
   inverse-cholesky:                        12.528    12.528   0.1% |
   projections:                             14.155    14.155   0.1% |
   rotate_psi_s:                            24.981    24.981   0.1% |
 Hamiltonian:                               11.901     0.025   0.0% |
  Atomic:                                    0.137     0.137   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.001     0.001   0.0% |
  Communicate:                               0.112     0.112   0.0% |
  Hartree integrate/restrict:                0.449     0.449   0.0% |
  New Kinetic Energy:                        0.785     0.785   0.0% |
  Poisson:                                   2.024     0.109   0.0% |
   Communicate from 1D:                      0.288     0.288   0.0% |
   Communicate from 2D:                      0.288     0.288   0.0% |
   Communicate to 1D:                        0.299     0.299   0.0% |
   Communicate to 2D:                        0.306     0.306   0.0% |
   FFT 1D:                                   0.261     0.261   0.0% |
   FFT 2D:                                   0.474     0.474   0.0% |
  XC 3D grid:                                8.337     8.337   0.0% |
  vbar:                                      0.034     0.034   0.0% |
 Inner loop:                               178.597     3.587   0.0% |
  Energy and gradients:                     33.030     0.352   0.0% |
   Unitary gradients:                        2.478     2.478   0.0% |
   e/g grid calculations:                   30.200     0.855   0.0% |
    Apply hamiltonian:                      29.346    29.346   0.2% |
  Unitary matrix:                            0.025     0.025   0.0% |
  Update Kohn-Sham energy:                 141.955     0.360   0.0% |
   Density:                                  7.845     0.001   0.0% |
    Atomic density matrices:                 0.199     0.199   0.0% |
    Mix:                                     6.372     6.372   0.0% |
    Multipole moments:                       0.363     0.363   0.0% |
    Pseudo density:                          0.910     0.909   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                            133.750     0.094   0.0% |
    Atomic:                                  1.348     1.348   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.474     0.474   0.0% |
    Communicate:                             1.231     1.231   0.0% |
    Hartree integrate/restrict:              4.264     4.264   0.0% |
    New Kinetic Energy:                      9.415     9.415   0.1% |
    Poisson:                                19.942     0.865   0.0% |
     Communicate from 1D:                    3.038     3.038   0.0% |
     Communicate from 2D:                    2.973     2.973   0.0% |
     Communicate to 1D:                      2.673     2.673   0.0% |
     Communicate to 2D:                      3.319     3.319   0.0% |
     FFT 1D:                                 2.316     2.316   0.0% |
     FFT 2D:                                 4.757     4.757   0.0% |
    XC 3D grid:                             96.605    96.605   0.6% |
    vbar:                                    0.376     0.376   0.0% |
 Orthonormalize:                             0.306     0.000   0.0% |
  Orthonormalize:                            0.306     0.000   0.0% |
   calc_s_matrix:                            0.083     0.083   0.0% |
   inverse-cholesky:                         0.053     0.053   0.0% |
   projections:                              0.058     0.058   0.0% |
   rotate_psi_s:                             0.112     0.112   0.0% |
 projections:                                0.056     0.056   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      32.243    32.243   0.2% |
-------------------------------------------------------------------
Total:                                             17345.347 100.0%

Memory usage: 2.26 GiB
Date: Wed Jul 19 18:02:30 2023
