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

User:   aes38@compute-32
Date:   Fri Jul 14 15:00:45 2023
Arch:   x86_64
Pid:    4072662
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/firstext
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,
                partial_diagonalizer: {'name': 'Davidson', 'logfile': 'davidson.txt', 'm': 20, 'cap_krylov': False, 'eps': 0.01, 'h': 0.001, 'sp_order': 2},
                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 with minimum mode following using exponential transformation.
       Search direction: L-BFGS algorithm with minimum mode following
       Partial diagonalizer: Finite difference generalized Davidson 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: 3166.56 MiB
  Calculator: 330.83 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: 170.10 MiB
      Arrays psit_nG: 144.30 MiB
      Eigensolver: 25.77 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 15:04:30   -11.672640  +1.05       c   +0.0000
iter:   2 15:07:03   -12.725661  +0.61       c   +0.0000
iter:   3 15:09:36   -13.237771  -0.22       c   +0.0000
iter:   4 15:11:33   -13.283390  -0.88       c   +0.0000
iter:   5 15:13:30   -13.303393  -0.64       c   -0.0000
iter:   6 15:15:26   -13.301743  +0.20       c   +0.0000
iter:   7 15:17:25   -13.318256  +0.06       c   -0.0000
iter:   8 15:19:24   -13.322224  -0.08       c   +0.0000
iter:   9 15:20:32   -13.323319  -0.16       c   -0.0000
iter:  10 15:21:24   -13.325307c -1.41       c   +0.0000
iter:  11 15:22:15   -13.325481c -1.84       c   +0.0000
iter:  12 15:23:07   -13.325470c -1.29       c   +0.0000
iter:  13 15:23:58   -13.324555c -0.41       c   +0.0000
iter:  14 15:24:51   -13.325639c -2.15       c   +0.0000
iter:  15 15:25:03   -13.325669c -3.07       c   +0.0000
iter:  16 15:25:55   -13.325674c -2.54       c   +0.0000
iter:  17 15:26:32   -13.325625c -1.67       c   +0.0000
iter:  18 15:26:44   -13.325682c -2.71       c   +0.0000
iter:  19 15:27:21   -13.325689c -3.45       c   +0.0000
iter:  20 15:27:32   -13.325690c -3.47       c   +0.0000
iter:  21 15:27:44   -13.325687c -2.77       c   +0.0000
iter:  22 15:27:55   -13.325692c -4.06       c   +0.0000
iter:  23 15:28:06   -13.325692c -4.94       c   +0.0000
iter:  24 15:28:19   -13.325692c -5.05       c   +0.0000
iter:  25 15:28:31   -13.325692c -3.99       c   +0.0000
iter:  26 15:28:42   -13.325692c -4.08       c   +0.0000
iter:  27 15:28:53   -13.325692c -5.35       c   +0.0000
iter:  28 15:29:06   -13.325692c -5.33       c   +0.0000
iter:  29 15:29:17   -13.325692c -4.99       c   +0.0000
iter:  30 15:29:28   -13.325692c -4.19       c   +0.0000
iter:  31 15:29:40   -13.325692c -5.49       c   +0.0000
iter:  32 15:29:52   -13.325692c -6.28       c   +0.0000
iter:  33 15:30:03   -13.325692c -5.42       c   +0.0000
iter:  34 15:30:14   -13.325692c -5.15       c   +0.0000
iter:  35 15:30:51   -13.325692c -4.45       c   +0.0000
iter:  36 15:31:04   -13.325692c -5.63       c   +0.0000
iter:  37 15:31:16   -13.325692c -6.16       c   +0.0000
iter:  38 15:31:55   -13.325692c -5.78       c   +0.0000
iter:  39 15:32:08   -13.325692c -6.23       c   +0.0000
iter:  40 15:32:21   -13.325692c -5.51       c   +0.0000
iter:  41 15:32:34   -13.325692c -5.21       c   +0.0000
iter:  42 15:32:47   -13.325692c -4.36       c   +0.0000
iter:  43 15:32:59   -13.325692c -6.30       c   +0.0000
iter:  44 15:33:12   -13.325692c -7.26       c   +0.0000
iter:  45 15:33:24   -13.325692c -6.15       c   +0.0000
iter:  46 15:33:35   -13.325692c -5.59       c   +0.0000
iter:  47 15:33:47   -13.325692c -5.54       c   +0.0000
iter:  48 15:34:25   -13.325692c -4.76       c   +0.0000
iter:  49 15:35:17   -13.325692c -5.03       c   +0.0000
iter:  50 15:35:29   -13.325692c -4.61       c   +0.0000
iter:  51 15:35:40   -13.325692c -5.97       c   +0.0000
iter:  52 15:35:52   -13.325692c -7.24       c   -0.0000
iter:  53 15:36:05   -13.325692c -6.94       c   -0.0000
iter:  54 15:36:16   -13.325692c -6.09       c   +0.0000
iter:  55 15:36:53   -13.325692c -4.97       c   +0.0000
iter:  56 15:37:31   -13.325692c -5.08       c   +0.0000
iter:  57 15:37:42   -13.325692c -3.75       c   +0.0000
iter:  58 15:37:54   -13.325692c -5.32       c   +0.0000
iter:  59 15:38:06   -13.325692c -6.35       c   +0.0000
iter:  60 15:38:18   -13.325692c -4.84       c   +0.0000
iter:  61 15:38:30   -13.325692c -4.78       c   +0.0000
iter:  62 15:39:06   -13.325692c -4.13       c   +0.0000
iter:  63 15:39:18   -13.325692c -5.87       c   +0.0000
iter:  64 15:39:30   -13.325692c -6.27       c   +0.0000
iter:  65 15:39:42   -13.325692c -5.94       c   +0.0000
iter:  66 15:40:20   -13.325692c -4.58       c   +0.0000
iter:  67 15:40:57   -13.325692c -6.02       c   +0.0000
iter:  68 15:41:09   -13.325692c -4.89       c   +0.0000
iter:  69 15:41:20   -13.325692c -6.93       c   +0.0000
iter:  70 15:41:33   -13.325692c -6.53       c   +0.0000
iter:  71 15:41:44   -13.325692c -5.40       c   +0.0000
iter:  72 15:42:21   -13.325692c -5.19       c   +0.0000
iter:  73 15:42:33   -13.325692c -5.07       c   +0.0000
iter:  74 15:42:46   -13.325692c -7.28       c   +0.0000
iter:  75 15:42:57   -13.325692c -5.63       c   +0.0000
iter:  76 15:44:08   -13.325688c -2.85       c   +0.0000
iter:  77 15:45:08   -13.325692c -5.50       c   +0.0000
iter:  78 15:46:09   -13.325692c -4.05       c   +0.0000
iter:  79 15:46:31   -13.325692c -4.85       c   +0.0000
iter:  80 15:47:36   -13.325692c -6.10       c   +0.0000
iter:  81 15:47:58   -13.325692c -5.84       c   +0.0000
iter:  82 15:49:28   -13.325692c -5.08       c   +0.0000
iter:  83 15:50:34   -13.325692c -3.97       c   +0.0000
iter:  84 15:50:57   -13.325692c -5.73       c   +0.0000
iter:  85 15:51:21   -13.325692c -6.24       c   +0.0000
iter:  86 15:52:51   -13.325692c -4.09       c   +0.0000
iter:  87 15:54:12   -13.325692c -4.80       c   +0.0000
iter:  88 15:55:46   -13.325684c -2.51       c   +0.0000
iter:  89 15:57:23   -13.325692c -5.61       c   +0.0000
iter:  90 15:57:47   -13.325692c -7.15       c   +0.0000
iter:  91 15:59:23   -13.325692c -4.62       c   +0.0000
iter:  92 16:01:01   -13.325692c -5.46       c   +0.0000
iter:  93 16:02:39   -13.325689c -2.83       c   +0.0000
iter:  94 16:03:03   -13.325692c -6.80       c   +0.0000
iter:  95 16:03:28   -13.325692c -5.63       c   +0.0000
iter:  96 16:03:53   -13.325692c -6.26       c   +0.0000
iter:  97 16:04:18   -13.325692c -6.27       c   +0.0000
iter:  98 16:04:42   -13.325692c -5.20       c   +0.0000
iter:  99 16:05:52   -13.325692c -4.16       c   +0.0000
iter: 100 16:07:02   -13.325692c -5.36       c   +0.0000
iter: 101 16:07:27   -13.325692c -4.31       c   +0.0000
iter: 102 16:07:51   -13.325692c -5.78       c   +0.0000
iter: 103 16:08:15   -13.325692c -6.44       c   +0.0000
iter: 104 16:08:39   -13.325692c -5.80       c   +0.0000
iter: 105 16:09:02   -13.325692c -5.82       c   +0.0000
iter: 106 16:09:27   -13.325692c -4.62       c   +0.0000
iter: 107 16:09:50   -13.325692c -6.05       c   +0.0000
iter: 108 16:10:15   -13.325692c -6.26       c   +0.0000
iter: 109 16:11:25   -13.325692c -5.42       c   +0.0000
iter: 110 16:11:50   -13.325692c -5.39       c   +0.0000
iter: 111 16:12:13   -13.325692c -6.77       c   +0.0000
iter: 112 16:12:38   -13.325692c -6.11       c   +0.0000
iter: 113 16:13:02   -13.325692c -5.64       c   +0.0000
iter: 114 16:15:07   -13.325692c -4.61       c   +0.0000
iter: 115 16:16:44   -13.325692c -4.79       c   +0.0000
iter: 116 16:17:09   -13.325692c -4.98       c   +0.0000
iter: 117 16:17:34   -13.325692c -5.67       c   +0.0000
iter: 118 16:20:59   -13.325549c -1.27       c   +0.0000
iter: 119 16:24:24   -13.325692c -4.44       c   +0.0000
iter: 120 16:24:48   -13.325692c -4.91       c   +0.0000
iter: 121 16:26:26   -13.325692c -3.66       c   +0.0000
iter: 122 16:28:03   -13.325692c -5.43       c   +0.0000
iter: 123 16:29:13   -13.325692c -5.06       c   +0.0000
iter: 124 16:29:36   -13.325691c -3.18       c   +0.0000
iter: 125 16:30:00   -13.325692c -6.59       c   +0.0000
iter: 126 16:31:10   -13.325692c -6.26       c   +0.0000
iter: 127 16:31:35   -13.325692c -5.18       c   +0.0000
iter: 128 16:33:11   -13.325692c -5.41       c   +0.0000
iter: 129 16:35:41   -13.325692c -3.53       c   +0.0000
iter: 130 16:36:05   -13.325689c -2.90       c   +0.0000
iter: 131 16:37:41   -13.325692c -6.19       c   +0.0000
iter: 132 16:39:19   -13.325692c -6.34       c   +0.0000
iter: 133 16:40:28   -13.325691c -3.48       c   +0.0000
iter: 134 16:40:51   -13.325691c -3.21       c   +0.0000
iter: 135 16:42:00   -13.325692c -4.85       c   +0.0000
iter: 136 16:42:24   -13.325692c -6.82       c   +0.0000
iter: 137 16:42:48   -13.325692c -4.75       c   +0.0000
iter: 138 16:43:57   -13.325692c -4.05       c   +0.0000
iter: 139 16:44:23   -13.325692c -4.91       c   +0.0000
iter: 140 16:45:33   -13.325692c -4.57       c   +0.0000
iter: 141 16:45:56   -13.325692c -6.27       c   +0.0000
iter: 142 16:46:21   -13.325692c -4.98       c   +0.0000
iter: 143 16:47:32   -13.325692c -4.22       c   +0.0000
iter: 144 16:47:57   -13.325692c -4.86       c   +0.0000
iter: 145 16:49:35   -13.325692c -4.37       c   +0.0000
iter: 146 16:50:44   -13.325692c -7.68c      c   +0.0000

Occupied states converged after 734 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:50:51  -10.901011     3.7e+00
iter:   2  16:51:02  -10.947938     2.1e+00
iter:   3  16:51:14  -11.085830     3.8e+00
iter:   4  16:51:26  -11.132148     1.1e+01
iter:   5  16:51:37  -11.141672     1.1e+01
iter:   6  16:51:49  -11.146683     7.2e+00
iter:   7  16:52:00  -11.121048     3.5e+00
iter:   8  16:52:12  -11.099584     2.3e+01
iter:   9  16:52:24  -11.079510     1.2e+01
iter:  10  16:52:35  -11.098774     6.0e+00
iter:  11  16:52:47  -11.119625     1.7e+00
iter:  12  16:52:59  -11.165628     3.2e+00
iter:  13  16:53:10  -11.174779     5.0e+01
iter:  14  16:53:22  -11.193510     2.9e+01
iter:  15  16:53:34  -11.199830     1.1e+01
iter:  16  16:53:46  -11.204986     1.8e+00
iter:  17  16:53:57  -11.206772     2.4e+00
iter:  18  16:54:09  -11.209442     2.9e+00
iter:  19  16:54:21  -11.210959     1.1e+00
iter:  20  16:54:34  -11.193562     1.3e+01
iter:  21  16:54:45  -11.189744     4.7e+00
iter:  22  16:54:57  -11.202858     6.9e-01
iter:  23  16:55:09  -11.210546     2.0e-01
iter:  24  16:55:21  -11.213975     2.0e+00
iter:  25  16:55:33  -11.212947     1.8e+00
iter:  26  16:55:45  -11.214238     3.7e-01
iter:  27  16:55:58  -11.212480     7.2e-01
iter:  28  16:56:09  -11.213654     2.7e+00
iter:  29  16:56:22  -11.214627     2.8e+00
iter:  30  16:56:33  -11.166674     4.5e+01
iter:  31  16:56:44  -11.209142     6.6e+00
iter:  32  16:56:56  -11.218448     1.5e+00
iter:  33  16:57:08  -11.221832     1.5e-01
iter:  34  16:57:19  -11.218178     2.5e+00
iter:  35  16:57:31  -11.213740     5.3e+00
iter:  36  16:57:43  -11.215310     1.5e+00
iter:  37  16:57:55  -11.217159     5.3e-01
iter:  38  16:58:07  -11.217213     5.6e+00
iter:  39  16:58:18  -11.218468     1.7e+00
iter:  40  16:58:30  -11.220908     2.4e-01
iter:  41  16:58:43  -11.220806     4.7e-01
iter:  42  16:58:54  -11.220577     7.1e-01
iter:  43  16:59:06  -11.218552     1.1e+00
iter:  44  16:59:18  -11.218648     1.1e+00
iter:  45  16:59:29  -11.217577     2.4e+00
iter:  46  16:59:42  -11.216611     5.0e+00
iter:  47  16:59:54  -11.220709     4.9e-01
iter:  48  17:00:06  -11.221483     1.4e-01
iter:  49  17:00:17  -11.221861     3.9e-01
iter:  50  17:00:29  -11.221460     5.9e-01
iter:  51  17:00:41  -11.220274     6.2e-01
iter:  52  17:00:53  -11.221106     9.9e-02
iter:  53  17:01:05  -11.221236     1.5e-01
iter:  54  17:01:18  -11.220926     2.7e-01
iter:  55  17:01:29  -11.219510     8.0e-01
iter:  56  17:01:41  -11.220402     8.3e-02
iter:  57  17:01:52  -11.220903     1.2e-01
iter:  58  17:02:04  -11.221007     2.0e-01
iter:  59  17:02:16  -11.220649     1.8e-01
iter:  60  17:02:28  -11.220729     7.4e-02
iter:  61  17:02:39  -11.220600     1.4e-01
iter:  62  17:02:52  -11.220377     2.4e-01
iter:  63  17:03:04  -11.220271     6.5e-02
iter:  64  17:03:16  -11.220147     6.8e-02
iter:  65  17:03:27  -11.219215     1.1e+00
iter:  66  17:03:39  -11.219747     1.3e-01
iter:  67  17:03:52  -11.219915     5.5e-02
iter:  68  17:04:04  -11.219782     1.2e-01
iter:  69  17:04:15  -11.219489     1.4e-01
iter:  70  17:04:27  -11.218049     9.2e-01
iter:  71  17:04:39  -11.218196     1.1e-01
iter:  72  17:04:52  -11.218395     8.2e-02
iter:  73  17:05:03  -11.218123     1.2e-01
iter:  74  17:05:15  -11.217780     1.6e-01
iter:  75  17:05:27  -11.216648     5.0e-01
iter:  76  17:05:39  -11.217304     5.0e-02
iter:  77  17:05:50  -11.217437     3.2e-02
iter:  78  17:06:02  -11.217277     1.1e-01
iter:  79  17:06:14  -11.216774     7.5e-02
iter:  80  17:06:26  -11.214552     7.8e-01
iter:  81  17:06:38  -11.214694     7.3e-02
iter:  82  17:06:50  -11.214685     1.4e-01
iter:  83  17:07:02  -11.213851     1.5e-01
iter:  84  17:07:14  -11.212080     1.1e+00
iter:  85  17:07:27  -11.212548     4.9e-02
iter:  86  17:07:39  -11.212666     1.3e-02
iter:  87  17:07:51  -11.212393     3.3e-02
iter:  88  17:08:03  -11.211937     5.4e-02
iter:  89  17:08:15  -11.210131     8.1e-01
iter:  90  17:08:27  -11.208906     1.3e-01
iter:  91  17:08:38  -11.207917     4.7e-02
iter:  92  17:08:50  -11.205715     1.9e-01
iter:  93  17:09:02  -11.203299     7.2e-01
iter:  94  17:09:14  -11.201502     1.6e-01
iter:  95  17:09:26  -11.201771     4.7e-02
iter:  96  17:09:38  -11.201445     6.0e-02
iter:  97  17:09:50  -11.199489     1.5e+00
iter:  98  17:10:01  -11.198617     2.6e-01
iter:  99  17:10:13  -11.196981     1.7e-01
iter: 100  17:10:25  -11.195128     4.1e-01

LUMO did not converged after 100 iterations

Converged after 146 iterations.

Dipole moment: (0.000006, 0.000056, 0.258266) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000, -0.389238)
   1 H  ( 0.000000,  0.000000,  0.003005)
   2 H  ( 0.000000,  0.000000,  0.003002)
   3 H  ( 0.000000,  0.000000,  0.003002)

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

Kinetic:        +19.841644
Potential:      -20.435983
External:        +0.000000
XC:             -12.975807
Entropy (-ST):   +0.000000
Local:           +0.244454
SIC:             +0.000000
--------------------------
Free energy:    -13.325692
Extrapolated:   -13.325692

Spin contamination: 0.911244 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.12906    1.00000    -26.06170    1.00000
    1    -15.23558    1.00000    -15.51687    1.00000
    2    -15.23528    1.00000    -15.51678    1.00000
    3     -2.55499    1.00000    -12.77830    1.00000
    4     -9.49373    0.00000     -1.80289    0.00000
    5     -1.01299    0.00000     -0.04412    0.00000
    6     -1.01243    0.00000     -0.04379    0.00000
    7     -0.54014    0.00000      0.13649    0.00000
    8     -0.09291    0.00000      0.42090    0.00000
    9     -0.01903    0.00000      0.57709    0.00000
   10     -0.01212    0.00000      0.60102    0.00000
   11      0.20430    0.00000      0.71890    0.00000
   12      0.20949    0.00000      0.74925    0.00000
   13      0.27688    0.00000      0.80418    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.286     0.286   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 6.676     0.012   0.0% |
 Atomic:                                     0.071     0.071   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.003     0.003   0.0% |
 Communicate:                                0.053     0.053   0.0% |
 Hartree integrate/restrict:                 0.176     0.176   0.0% |
 Poisson:                                    1.059     0.052   0.0% |
  Communicate from 1D:                       0.165     0.165   0.0% |
  Communicate from 2D:                       0.142     0.142   0.0% |
  Communicate to 1D:                         0.186     0.186   0.0% |
  Communicate to 2D:                         0.170     0.170   0.0% |
  FFT 1D:                                    0.108     0.108   0.0% |
  FFT 2D:                                    0.236     0.236   0.0% |
 XC 3D grid:                                 5.273     5.273   0.1% |
 vbar:                                       0.030     0.030   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                7828.780     7.622   0.1% |
 Apply hamiltonian:                          3.163     3.163   0.0% |
 Density:                                    0.126     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.091     0.091   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.033     0.033   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                7803.895   217.161   2.8% ||
  Apply hamiltonian:                         1.920     1.920   0.0% |
  Density:                                   0.486     0.000   0.0% |
   Atomic density matrices:                  0.010     0.010   0.0% |
   Mix:                                      0.334     0.334   0.0% |
   Multipole moments:                        0.002     0.002   0.0% |
   Pseudo density:                           0.140     0.140   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   2132.005  2132.005  27.2% |----------|
  Hamiltonian:                              10.544     0.011   0.0% |
   Atomic:                                   0.125     0.125   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.011     0.011   0.0% |
   Communicate:                              0.092     0.092   0.0% |
   Hartree integrate/restrict:               0.392     0.392   0.0% |
   New Kinetic Energy:                       0.595     0.595   0.0% |
   Poisson:                                  2.323     0.100   0.0% |
    Communicate from 1D:                     0.312     0.312   0.0% |
    Communicate from 2D:                     0.311     0.311   0.0% |
    Communicate to 1D:                       0.347     0.347   0.0% |
    Communicate to 2D:                       0.337     0.337   0.0% |
    FFT 1D:                                  0.285     0.285   0.0% |
    FFT 2D:                                  0.630     0.630   0.0% |
   XC 3D grid:                               6.955     6.955   0.1% |
   vbar:                                     0.041     0.041   0.0% |
  Inner loop:                             5160.185   180.555   2.3% ||
   Energy and gradients:                   429.281    21.079   0.3% |
    Unitary gradients:                      42.945    42.945   0.5% |
    e/g grid calculations:                 365.257    22.553   0.3% |
     Apply hamiltonian:                    342.704   342.704   4.4% |-|
   Partial Hessian diagonalization:       2997.691     0.494   0.0% |
    FD Hessian vector product:            2995.998   109.601   1.4% ||
     Energy and gradients:                 624.166    30.470   0.4% |
      Unitary gradients:                    60.736    60.736   0.8% |
      e/g grid calculations:               532.960    31.032   0.4% |
       Apply hamiltonian:                  501.928   501.928   6.4% |--|
     Unitary matrix:                         0.250     0.250   0.0% |
     Update Kohn-Sham energy:             2261.982     3.289   0.0% |
      Density:                             110.722     0.017   0.0% |
       Atomic density matrices:              3.792     3.792   0.0% |
       Mix:                                 81.832    81.832   1.0% |
       Multipole moments:                    1.492     1.492   0.0% |
       Pseudo density:                      23.590    23.575   0.3% |
        Symmetrize density:                  0.014     0.014   0.0% |
      Hamiltonian:                        2147.971     2.440   0.0% |
       Atomic:                              21.165    21.162   0.3% |
        XC Correction:                       0.003     0.003   0.0% |
       Calculate atomic Hamiltonians:        4.405     4.405   0.1% |
       Communicate:                         17.935    17.935   0.2% |
       Hartree integrate/restrict:          73.218    73.218   0.9% |
       New Kinetic Energy:                 144.469   144.469   1.8% ||
       Poisson:                            353.823    15.401   0.2% |
        Communicate from 1D:                57.515    57.515   0.7% |
        Communicate from 2D:                56.235    56.235   0.7% |
        Communicate to 1D:                  52.117    52.117   0.7% |
        Communicate to 2D:                  60.486    60.486   0.8% |
        FFT 1D:                             35.546    35.546   0.5% |
        FFT 2D:                             76.523    76.523   1.0% |
       XC 3D grid:                        1522.494  1522.494  19.4% |-------|
       vbar:                                 8.022     8.022   0.1% |
    Initial Krylov subspace:                 1.066     1.024   0.0% |
     Modified Gram-Schmidt:                  0.042     0.042   0.0% |
    Krylov subspace augmentation:            0.025     0.004   0.0% |
     Modified Gram-Schmidt:                  0.018     0.018   0.0% |
     New directions:                         0.003     0.003   0.0% |
    Preconditioner calculation:              0.071     0.071   0.0% |
    Rayleigh matrix diagonalization:         0.019     0.019   0.0% |
    Rayleigh matrix formation:               0.005     0.005   0.0% |
    Residual calculation:                    0.008     0.008   0.0% |
    Ritz vector calculation:                 0.006     0.006   0.0% |
   Unitary matrix:                           0.169     0.169   0.0% |
   Update Kohn-Sham energy:               1552.488     1.990   0.0% |
    Density:                                77.956     0.012   0.0% |
     Atomic density matrices:                2.903     2.903   0.0% |
     Mix:                                   57.609    57.609   0.7% |
     Multipole moments:                      1.015     1.015   0.0% |
     Pseudo density:                        16.416    16.407   0.2% |
      Symmetrize density:                    0.009     0.009   0.0% |
    Hamiltonian:                          1472.543     1.681   0.0% |
     Atomic:                                14.716    14.714   0.2% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          3.015     3.015   0.0% |
     Communicate:                           11.973    11.973   0.2% |
     Hartree integrate/restrict:            50.206    50.206   0.6% |
     New Kinetic Energy:                    99.108    99.108   1.3% ||
     Poisson:                              242.010    10.478   0.1% |
      Communicate from 1D:                  39.069    39.069   0.5% |
      Communicate from 2D:                  38.264    38.264   0.5% |
      Communicate to 1D:                    35.912    35.912   0.5% |
      Communicate to 2D:                    41.585    41.585   0.5% |
      FFT 1D:                               24.789    24.789   0.3% |
      FFT 2D:                               51.912    51.912   0.7% |
     XC 3D grid:                          1044.127  1044.127  13.3% |----|
     vbar:                                   5.707     5.707   0.1% |
  LUMO gradient:                           201.700    78.287   1.0% |
   Apply hamiltonian:                      123.413   123.413   1.6% ||
  Orthonormalize:                           79.893     0.120   0.0% |
   Orthonormalize:                           0.170     0.000   0.0% |
    calc_s_matrix:                           0.045     0.045   0.0% |
    inverse-cholesky:                        0.004     0.004   0.0% |
    projections:                             0.002     0.002   0.0% |
    rotate_psi_s:                            0.119     0.119   0.0% |
   calc_s_matrix:                           17.756    17.756   0.2% |
   inverse-cholesky:                         6.443     6.443   0.1% |
   projections:                             13.775    13.775   0.2% |
   rotate_psi_s:                            41.629    41.629   0.5% |
 Hamiltonian:                                3.756     0.004   0.0% |
  Atomic:                                    0.035     0.035   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.002     0.002   0.0% |
  Communicate:                               0.026     0.026   0.0% |
  Hartree integrate/restrict:                0.083     0.083   0.0% |
  New Kinetic Energy:                        0.164     0.164   0.0% |
  Poisson:                                   0.782     0.045   0.0% |
   Communicate from 1D:                      0.079     0.079   0.0% |
   Communicate from 2D:                      0.090     0.090   0.0% |
   Communicate to 1D:                        0.150     0.150   0.0% |
   Communicate to 2D:                        0.111     0.111   0.0% |
   FFT 1D:                                   0.093     0.093   0.0% |
   FFT 2D:                                   0.215     0.215   0.0% |
  XC 3D grid:                                2.646     2.646   0.0% |
  vbar:                                      0.014     0.014   0.0% |
 Inner loop:                                10.058     1.164   0.0% |
  Energy and gradients:                      1.939     0.065   0.0% |
   Unitary gradients:                        0.180     0.180   0.0% |
   e/g grid calculations:                    1.694     0.173   0.0% |
    Apply hamiltonian:                       1.522     1.522   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   6.956     0.017   0.0% |
   Density:                                  0.453     0.000   0.0% |
    Atomic density matrices:                 0.071     0.071   0.0% |
    Mix:                                     0.319     0.319   0.0% |
    Multipole moments:                       0.010     0.010   0.0% |
    Pseudo density:                          0.053     0.053   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              6.486     0.004   0.0% |
    Atomic:                                  0.036     0.036   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.020     0.020   0.0% |
    Communicate:                             0.067     0.067   0.0% |
    Hartree integrate/restrict:              0.269     0.269   0.0% |
    New Kinetic Energy:                      0.479     0.479   0.0% |
    Poisson:                                 0.997     0.069   0.0% |
     Communicate from 1D:                    0.177     0.177   0.0% |
     Communicate from 2D:                    0.223     0.223   0.0% |
     Communicate to 1D:                      0.108     0.108   0.0% |
     Communicate to 2D:                      0.140     0.140   0.0% |
     FFT 1D:                                 0.094     0.094   0.0% |
     FFT 2D:                                 0.185     0.185   0.0% |
    XC 3D grid:                              4.589     4.589   0.1% |
    vbar:                                    0.026     0.026   0.0% |
 Orthonormalize:                             0.158     0.000   0.0% |
  Orthonormalize:                            0.158     0.000   0.0% |
   calc_s_matrix:                            0.045     0.045   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.105     0.105   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      14.057    14.057   0.2% |
-------------------------------------------------------------------
Total:                                              7849.801 100.0%

Memory usage: 3.27 GiB
Date: Fri Jul 14 17:10:44 2023
