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

User:   aes38@compute-63
Date:   Wed Jul 19 13:21:27 2023
Arch:   x86_64
Pid:    2185306
CWD:    /users/home/aes38/Rydberg/new/ethylene/pbe/fd/mom/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # Using partial waves for C 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: -2105.216880  # 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: 1973.86 MiB
  Calculator: 255.75 MiB
    Density: 92.38 MiB
      Arrays: 91.75 MiB
      Localized functions: 0.63 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 68.22 MiB
      Arrays: 68.17 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 95.16 MiB
      Arrays psit_nG: 82.25 MiB
      Eigensolver: 12.85 MiB
      Projections: 0.00 MiB
      Projectors: 0.06 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 6
Number of atomic orbitals: 12
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
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 *            |                                                |  
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 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

 MOM reference orbitals initialized.

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 13:26:00   -23.173584  +0.62       c   +0.0000
iter:   2 13:28:28   -23.873291  +0.17       c   +0.0000
iter:   3 13:30:56   -24.232792  -0.67       c   +0.0000
iter:   4 13:33:03   -24.258542  -0.92       c   +0.0000
iter:   5 13:36:11   -24.272641  -0.08       c   +0.0000
iter:   6 13:38:20   -24.115821  +1.54       c   +0.0000
iter:   7 13:41:27   -24.275540  +0.50       c   +0.0000
iter:   8 13:44:33   -24.289311  +0.22       c   +0.0000
iter:   9 13:49:52   -24.297978  -0.50       c   +0.0000
iter:  10 13:52:36   -24.300733  -1.55       c   -0.0000
iter:  11 13:56:58   -24.299804c -0.79       c   -0.0000
iter:  12 13:59:45   -24.301386c -1.48       c   -0.0000
iter:  13 14:03:29   -24.300234c -1.30       c   -0.0000
iter:  14 14:06:33   -24.301923c -2.00       c   -0.0000
iter:  15 14:10:14   -24.300227c -1.31       c   -0.0000
iter:  16 14:12:59   -24.302237c -2.08       c   -0.0000
iter:  17 14:16:32   -24.300161c -0.99       c   -0.0000
iter:  18 14:18:59   -24.302192c -1.99       c   -0.0000
iter:  19 14:22:19   -24.299921c -1.10       c   -0.0000
iter:  20 14:24:44   -24.302331c -2.15       c   -0.0000
iter:  21 14:27:52   -24.298948c -0.59       c   -0.0000
iter:  22 14:30:15   -24.302207c -2.04       c   -0.0000
iter:  23 14:33:40   -24.297951c -0.50       c   -0.0000
iter:  24 14:36:05   -24.302237c -1.96       c   -0.0000
iter:  25 14:39:13   -24.291837  +0.10       c   -0.0000
iter:  26 14:41:24   -24.301619  -1.57       c   +0.0000
iter:  27 15:06:29   -24.298301  +0.48       c   +0.0000
iter:  28 15:09:24   -24.314250  +0.58       c   +0.0000
iter:  29 15:13:31   -24.428460  +1.57       c   -0.0000
iter:  30 15:17:13   -24.113611  +2.22       c   +0.0000
iter:  31 15:20:09   -24.618929  +1.41       c   +0.0000
iter:  32 15:23:03   -24.547605  +1.46       c   +0.0000
iter:  33 15:25:55   -24.631086  +1.37       c   +0.0000
iter:  34 15:29:32   -20.883406  +1.87       c   +0.0000
iter:  35 15:32:23   -24.721078  +1.21       c   +0.0000
iter:  36 15:34:25   -24.756773  +0.68       c   +0.0000
iter:  37 15:37:02   -24.645101  +1.68       c   +0.0000
iter:  38 15:39:14   -24.856048  +0.33       c   +0.0000
iter:  39 15:41:00   -24.862125  +0.20       c   +0.0000
iter:  40 15:43:21   -24.825516  +1.09       c   +0.0000
iter:  41 15:45:18   -24.832605  +1.09       c   +0.0000
iter:  42 15:47:29   -24.822129  +0.43       c   +0.0000
iter:  43 15:49:39   -24.861376  +0.44       c   +0.0000
iter:  44 15:51:37   -24.893976  -1.83       c   +0.0000
iter:  45 15:53:09   -24.894506  -2.55       c   +0.0000
iter:  46 15:54:54   -24.893333c -0.82       c   +0.0000
iter:  47 15:56:38   -24.893306c -1.06       c   +0.0000
iter:  48 15:58:16   -24.879938  +0.50       c   +0.0000
iter:  49 15:59:36   -24.895901  -2.08       c   +0.0000
iter:  50 16:00:49   -24.896034  -1.70       c   +0.0000
iter:  51 16:02:01   -24.895560c -0.72       c   +0.0000
iter:  52 16:03:21   -24.888060  -0.32       c   -0.0000
iter:  53 16:04:41   -24.896396  -2.35       c   -0.0000
iter:  54 16:05:33   -24.896442  -2.76       c   -0.0000
iter:  55 16:06:44   -24.896438c -2.31       c   -0.0000
iter:  56 16:07:56   -24.896208c -1.40       c   -0.0000
iter:  57 16:09:03   -24.896500c -2.49       c   -0.0000
iter:  58 16:10:14   -24.896531c -3.25       c   -0.0000
iter:  59 16:11:17   -24.896528c -2.79       c   -0.0000
iter:  60 16:12:29   -24.896519c -2.67       c   -0.0000
iter:  61 16:13:20   -24.896454c -2.09       c   -0.0000
iter:  62 16:14:20   -24.896546c -3.89       c   -0.0000
iter:  63 16:14:35   -24.896548c -4.70       c   -0.0000
iter:  64 16:14:52   -24.896547c -3.50       c   -0.0000
iter:  65 16:15:40   -24.896546c -3.21       c   -0.0000
iter:  66 16:16:35   -24.896549c -4.80       c   -0.0000
iter:  67 16:17:22   -24.896551c -4.63       c   -0.0000
iter:  68 16:18:07   -24.896551c -4.65       c   -0.0000
iter:  69 16:18:25   -24.896551c -3.91       c   -0.0000
iter:  70 16:19:12   -24.896552c -5.07       c   -0.0000
iter:  71 16:19:29   -24.896552c -5.17       c   -0.0000
iter:  72 16:19:46   -24.896552c -5.84       c   -0.0000
iter:  73 16:20:03   -24.896552c -5.87       c   -0.0000
iter:  74 16:20:21   -24.896552c -5.26       c   -0.0000
iter:  75 16:20:37   -24.896551c -4.14       c   -0.0000
iter:  76 16:20:53   -24.896552c -6.01       c   -0.0000
iter:  77 16:21:11   -24.896552c -7.22       c   -0.0000
iter:  78 16:21:28   -24.896552c -5.68       c   -0.0000
iter:  79 16:21:45   -24.896552c -5.82       c   -0.0000
iter:  80 16:22:02   -24.896552c -6.90       c   -0.0000
iter:  81 16:22:20   -24.896552c -6.72       c   -0.0000
iter:  82 16:22:37   -24.896552c -5.78       c   -0.0000
iter:  83 16:23:24   -24.896552c -5.41       c   -0.0000
iter:  84 16:23:39   -24.896552c -4.89       c   -0.0000
iter:  85 16:24:34   -24.896551c -4.37       c   -0.0000
iter:  86 16:25:21   -24.896551c -4.34       c   -0.0000
iter:  87 16:26:08   -24.896552c -5.06       c   -0.0000
iter:  88 16:26:25   -24.896552c -5.82       c   -0.0000
iter:  89 16:27:12   -24.896552c -4.78       c   -0.0000
iter:  90 16:27:35   -24.896551c -5.30       c   -0.0000
iter:  91 16:27:51   -24.896552c -5.26       c   -0.0000
iter:  92 16:28:37   -24.896551c -5.03       c   -0.0000
iter:  93 16:29:09   -24.896551c -4.33       c   -0.0000
iter:  94 16:29:26   -24.896551c -4.50       c   -0.0000
iter:  95 16:29:43   -24.896551c -4.96       c   -0.0000
iter:  96 16:30:29   -24.896551c -4.11       c   -0.0000
iter:  97 16:30:47   -24.896552c -5.83       c   -0.0000
iter:  98 16:31:33   -24.896552c -4.97       c   -0.0000
iter:  99 16:31:49   -24.896552c -6.47       c   -0.0000
iter: 100 16:32:05   -24.896552c -5.81       c   -0.0000
iter: 101 16:32:23   -24.896552c -5.49       c   -0.0000
iter: 102 16:33:10   -24.896551c -4.58       c   -0.0000
iter: 103 16:33:57   -24.896552c -5.03       c   -0.0000
iter: 104 16:34:44   -24.896551c -3.99       c   -0.0000
iter: 105 16:35:31   -24.896552c -5.80       c   -0.0000
iter: 106 16:35:48   -24.896552c -5.55       c   -0.0000
iter: 107 16:36:34   -24.896551c -3.98       c   -0.0000
iter: 108 16:37:21   -24.896552c -4.79       c   -0.0000
iter: 109 16:37:37   -24.896552c -6.26       c   -0.0000
iter: 110 16:37:54   -24.896552c -6.53       c   -0.0000
iter: 111 16:38:49   -24.896548c -3.95       c   -0.0000
iter: 112 16:39:43   -24.896551c -5.07       c   -0.0000
iter: 113 16:40:53   -24.896501c -2.83       c   -0.0000
iter: 114 16:42:02   -24.896552c -5.89       c   -0.0000
iter: 115 16:42:19   -24.896552c -5.45       c   -0.0000
iter: 116 16:43:06   -24.896546c -3.67       c   -0.0000
iter: 117 16:43:59   -24.896551c -5.89       c   -0.0000
iter: 118 16:44:54   -24.896550c -3.88       c   -0.0000
iter: 119 16:45:40   -24.896551c -4.43       c   -0.0000
iter: 120 16:45:57   -24.896552c -6.68       c   -0.0000
iter: 121 16:46:43   -24.896551c -4.75       c   -0.0000
iter: 122 16:47:00   -24.896552c -6.31       c   -0.0000
iter: 123 16:47:46   -24.896548c -3.72       c   -0.0000
iter: 124 16:48:32   -24.896552c -5.41       c   -0.0000
iter: 125 16:49:19   -24.896551c -4.65       c   -0.0000
iter: 126 16:50:06   -24.896552c -6.22       c   -0.0000
iter: 127 16:50:22   -24.896552c -5.67       c   -0.0000
iter: 128 16:51:31   -24.896523c -2.71       c   -0.0000
iter: 129 16:52:41   -24.896551c -4.67       c   -0.0000
iter: 130 16:53:28   -24.896552c -6.30       c   -0.0000
iter: 131 16:53:45   -24.896552c -7.18       c   -0.0000
iter: 132 16:54:04   -24.896551c -4.34       c   -0.0000
iter: 133 17:07:31   -23.358384  +2.14       c   -0.0000
iter: 134 17:09:21   -24.886928  -0.29       c   -0.0000
iter: 135 17:11:11   -23.535160  +2.05       c   -0.0000
iter: 136 17:13:00   -24.807896  +0.64       c   -0.0000
iter: 137 17:14:45   -24.151735  +1.72       c   -0.0000
iter: 138 17:16:25   -24.868736  +0.05       c   -0.0000
iter: 139 17:17:57   -24.847438  +0.49       c   -0.0000
iter: 140 17:19:22   -24.896490  -3.16       c   -0.0000
iter: 141 17:20:30   -24.896531  -2.63       c   -0.0000
iter: 142 17:21:37   -24.896544c -3.24       c   -0.0000
iter: 143 17:22:24   -24.896550c -3.99       c   -0.0000
iter: 144 17:23:19   -24.896545c -2.93       c   -0.0000
iter: 145 17:24:14   -24.896551c -4.92       c   -0.0000
iter: 146 17:24:32   -24.896551c -4.55       c   +0.0000
iter: 147 17:25:42   -24.896531c -2.37       c   -0.0000
iter: 148 17:26:51   -24.896551c -4.64       c   -0.0000
iter: 149 17:27:38   -24.896551c -4.78       c   -0.0000
iter: 150 17:27:55   -24.896552c -6.21       c   -0.0000
iter: 151 17:28:50   -24.896548c -3.93       c   -0.0000
iter: 152 17:29:44   -24.896552c -5.08       c   +0.0000
iter: 153 17:30:00   -24.896551c -4.48       c   -0.0000
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iter: 158 17:34:35   -24.896551  -4.80       c   +0.0000
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iter: 160 17:36:10   -24.896552c -5.71       c   +0.0000
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iter: 162 17:37:23   -24.896551c -4.18       c   +0.0000
iter: 163 17:38:20   -24.896551c -4.07       c   +0.0000
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iter: 173 17:44:38   -24.896550c -3.66       c   +0.0000
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iter: 175 17:46:28   -24.896552c -5.16       c   +0.0000
iter: 176 17:46:46   -24.896552c -4.55       c   +0.0000
iter: 177 17:47:27   -24.896547c -3.05       c   +0.0000
iter: 178 17:48:16   -24.896552c -4.43       c   +0.0000
iter: 179 17:48:33   -24.896552c -4.83       c   +0.0000
iter: 180 17:49:37   -24.896549c -3.47       c   +0.0000
iter: 181 17:50:28   -24.896551c -4.17       c   +0.0000
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iter: 193 17:57:56   -24.896552c -5.04       c   +0.0000
iter: 194 17:58:13   -24.896552c -4.99       c   +0.0000
iter: 195 17:59:01   -24.896552c -4.50       c   +0.0000
iter: 196 17:59:19   -24.896552c -5.18       c   +0.0000
iter: 197 18:00:06   -24.896551c -4.03       c   +0.0000
iter: 198 18:00:54   -24.896552c -5.26       c   +0.0000
iter: 199 18:01:12   -24.896552c -5.08       c   +0.0000
iter: 200 18:01:36   -24.896551c -4.24       c   +0.0000
iter: 201 18:01:54   -24.896552c -5.27       c   +0.0000
iter: 202 18:02:43   -24.896550c -3.49       c   +0.0000
iter: 203 18:03:30   -24.896552c -5.25       c   +0.0000
iter: 204 18:03:47   -24.896552c -5.01       c   +0.0000
iter: 205 18:04:34   -24.896552c -4.57       c   +0.0000
iter: 206 18:04:52   -24.896552c -4.92       c   +0.0000
iter: 207 18:05:10   -24.896552c -4.80       c   +0.0000
iter: 208 18:06:06   -24.896551c -4.61       c   +0.0000
iter: 209 18:07:02   -24.896552c -5.22       c   +0.0000
iter: 210 18:07:19   -24.896551c -4.13       c   +0.0000
iter: 211 18:07:35   -24.896552c -5.33       c   +0.0000
iter: 212 18:07:52   -24.896552c -5.25       c   +0.0000
iter: 213 18:09:10   -24.895011c -0.54       c   +0.0000
iter: 214 18:10:29   -24.896551c -3.88       c   +0.0000
iter: 215 18:10:46   -24.896552c -4.85       c   +0.0000
iter: 216 18:12:04   -24.896364c -1.47       c   +0.0000
iter: 217 18:13:22   -24.896552c -4.93       c   +0.0000
iter: 218 18:13:40   -24.896552c -7.57c      c   +0.0000

Occupied states converged after 1357 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  18:13:44  -14.368778     3.7e+01
iter:   2  18:13:51  -14.461240     1.1e+01
iter:   3  18:13:57  -14.584026     1.0e+02
iter:   4  18:14:03  -14.607281     2.6e+02
iter:   5  18:14:10  -14.418345     4.1e+02
iter:   6  18:14:17  -13.999259     6.6e+02
iter:   7  18:14:23  -14.265386     4.0e+02
iter:   8  18:14:30  -14.645660     4.7e+01
iter:   9  18:14:36  -14.525218     5.7e+01
iter:  10  18:14:43  -14.367741     7.1e+02
iter:  11  18:14:49  -14.488718     1.9e+02
iter:  12  18:14:55  -14.542067     1.4e+01
iter:  13  18:15:01  -14.574024     2.7e+01
iter:  14  18:15:08  -14.583033     1.9e+01
iter:  15  18:15:14  -14.587807     1.4e+01
iter:  16  18:15:20  -14.609067     1.2e+01
iter:  17  18:15:27  -14.671077     1.4e+02
iter:  18  18:15:34  -14.689139     1.7e+02
iter:  19  18:15:40  -14.645757     2.8e+02
iter:  20  18:15:46  -14.512708     3.1e+02
iter:  21  18:15:53  -14.607852     1.4e+02
iter:  22  18:15:58  -14.698082     3.2e+01
iter:  23  18:16:04  -14.742301     1.9e+01
iter:  24  18:16:10  -14.782439     7.3e+00
iter:  25  18:16:16  -14.789744     2.8e+00
iter:  26  18:16:22  -14.775665     3.7e+01
iter:  27  18:16:29  -14.762861     3.7e+01
iter:  28  18:16:36  -14.776661     6.8e+00
iter:  29  18:16:42  -14.786882     6.2e-01
iter:  30  18:16:49  -14.782073     2.1e+01
iter:  31  18:16:55  -14.779853     6.7e+00
iter:  32  18:17:02  -14.782067     2.6e+00
iter:  33  18:17:08  -14.779660     3.2e+00
iter:  34  18:17:15  -14.758572     6.6e+01
iter:  35  18:17:21  -14.780848     7.4e+00
iter:  36  18:17:28  -14.786302     3.1e+00
iter:  37  18:17:35  -14.788050     7.4e-01
iter:  38  18:17:41  -14.788053     3.8e-01
iter:  39  18:17:47  -14.781294     6.5e+00
iter:  40  18:17:54  -14.783650     1.6e+00
iter:  41  18:18:01  -14.784938     1.0e+00
iter:  42  18:18:07  -14.783629     1.4e+00
iter:  43  18:18:14  -14.782242     3.1e+00
iter:  44  18:18:20  -14.772978     1.3e+01
iter:  45  18:18:27  -14.778918     1.1e+00
iter:  46  18:18:33  -14.780906     7.1e-01
iter:  47  18:18:39  -14.781026     9.2e-01
iter:  48  18:18:46  -14.780033     1.8e+00
iter:  49  18:18:52  -14.769907     1.9e+01
iter:  50  18:18:59  -14.779249     5.6e-01
iter:  51  18:19:06  -14.780361     1.5e-01
iter:  52  18:19:12  -14.780466     5.7e-01
iter:  53  18:19:19  -14.777818     1.2e+00
iter:  54  18:19:25  -14.758649     3.2e+01
iter:  55  18:19:31  -14.765594     3.5e+00
iter:  56  18:19:39  -14.765589     9.9e+00
iter:  57  18:19:45  -14.762586     1.0e+01
iter:  58  18:19:51  -14.749898     3.4e+01
iter:  59  18:19:57  -14.748969     7.0e+00
iter:  60  18:20:03  -14.756815     3.3e+00
iter:  61  18:20:10  -14.762370     2.5e-01
iter:  62  18:20:16  -14.756426     1.9e+01
iter:  63  18:20:23  -14.757615     6.2e+00
iter:  64  18:20:29  -14.757367     5.5e+00
iter:  65  18:20:36  -14.760017     1.4e+00
iter:  66  18:20:43  -14.760411     8.0e-01
iter:  67  18:20:49  -14.759069     2.0e+00
iter:  68  18:20:56  -14.754691     1.0e+01
iter:  69  18:21:02  -14.758288     2.7e-01
iter:  70  18:21:08  -14.757909     1.2e+00
iter:  71  18:21:15  -14.756472     2.4e+00
iter:  72  18:21:21  -14.751659     1.1e+01
iter:  73  18:21:28  -14.755096     1.4e-01
iter:  74  18:21:34  -14.755747     4.6e-01
iter:  75  18:21:41  -14.753439     1.4e+00
iter:  76  18:21:47  -14.744925     1.4e+01
iter:  77  18:21:53  -14.749097     3.3e+00
iter:  78  18:22:00  -14.753648     1.5e+00
iter:  79  18:22:07  -14.752861     1.7e+00
iter:  80  18:22:13  -14.754118     5.5e+00
iter:  81  18:22:20  -14.748288     1.1e+01
iter:  82  18:22:26  -14.755072     8.8e-01
iter:  83  18:22:33  -14.757184     1.2e+00
iter:  84  18:22:38  -14.756337     1.4e+00
iter:  85  18:22:45  -14.755474     2.9e+00
iter:  86  18:22:52  -14.724035     8.1e+01
iter:  87  18:22:58  -14.752569     3.8e+00
iter:  88  18:23:04  -14.757214     2.6e+00
iter:  89  18:23:11  -14.758066     1.1e-01
iter:  90  18:23:18  -14.756802     3.3e+00
iter:  91  18:23:24  -14.755564     2.9e+00
iter:  92  18:23:30  -14.733470     5.0e+01
iter:  93  18:23:37  -14.747817     5.2e+00
iter:  94  18:23:43  -14.750474     1.5e+00
iter:  95  18:23:50  -14.749378     1.8e+00
iter:  96  18:23:57  -14.744843     7.0e+00
iter:  97  18:24:03  -14.746823     6.9e-01
iter:  98  18:24:10  -14.746657     6.0e-01
iter:  99  18:24:16  -14.745032     5.2e-01
iter: 100  18:24:22  -14.729962     2.7e+01

LUMO did not converged after 100 iterations

Converged after 218 iterations.

Dipole moment: (-0.001585, -0.000513, 0.001776) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.151891)
   1 C  ( 0.000000,  0.000000, -0.151881)
   2 H  ( 0.000000,  0.000000,  0.005982)
   3 H  ( 0.000000,  0.000000,  0.005982)
   4 H  ( 0.000000,  0.000000,  0.005970)
   5 H  ( 0.000000,  0.000000,  0.005968)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +33.715888
Potential:      -34.845890
External:        +0.000000
XC:             -23.854978
Entropy (-ST):   +0.000000
Local:           +0.088759
SIC:             +0.000000
--------------------------
Free energy:    -24.896222
Extrapolated:   -24.896222

Spin contamination: 0.952682 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -22.56982    1.00000    -23.40235    1.00000
    1    -17.33266    1.00000    -17.63784    1.00000
    2    -14.79883    1.00000    -14.92952    1.00000
    3    -13.75325    1.00000    -13.90252    1.00000
    4    -11.57296    1.00000    -11.59481    1.00000
    5     -1.95803    1.00000    -11.55979    1.00000
    6     -9.69186    0.00000     -5.14927    0.00000
    7     -3.67201    0.00000     -1.29282    0.00000
    8     -1.39946    0.00000     -0.59829    0.00000
    9     -1.07425    0.00000     -0.54483    0.00000
   10     -0.81065    0.00000     -0.14442    0.00000
   11     -0.35411    0.00000      0.25883    0.00000
   12     -0.14687    0.00000      0.45875    0.00000
   13     -0.14183    0.00000      0.58760    0.00000
   14     -0.06816    0.00000      0.61514    0.00000
   15      0.08383    0.00000      0.64001    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.832     1.832   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.521     0.032   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.588     0.588   0.0% |
 Hartree integrate/restrict:                 0.864     0.864   0.0% |
 Poisson:                                    4.539     0.180   0.0% |
  Communicate from 1D:                       0.730     0.730   0.0% |
  Communicate from 2D:                       0.676     0.676   0.0% |
  Communicate to 1D:                         0.648     0.648   0.0% |
  Communicate to 2D:                         0.739     0.739   0.0% |
  FFT 1D:                                    0.630     0.630   0.0% |
  FFT 2D:                                    0.936     0.936   0.0% |
 XC 3D grid:                                18.380    18.380   0.1% |
 vbar:                                       0.116     0.116   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               18437.793    17.068   0.1% |
 Apply hamiltonian:                         10.101    10.101   0.1% |
 Density:                                    0.833     0.000   0.0% |
  Atomic density matrices:                   0.051     0.051   0.0% |
  Mix:                                       0.614     0.614   0.0% |
  Multipole moments:                         0.055     0.055   0.0% |
  Pseudo density:                            0.112     0.112   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               18288.385   193.242   1.0% |
  Apply hamiltonian:                        10.175    10.175   0.1% |
  Density:                                   2.267     0.000   0.0% |
   Atomic density matrices:                  0.111     0.111   0.0% |
   Mix:                                      1.820     1.820   0.0% |
   Multipole moments:                        0.050     0.050   0.0% |
   Pseudo density:                           0.286     0.286   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   3162.788  3162.788  17.1% |------|
  Hamiltonian:                              38.886     0.053   0.0% |
   Atomic:                                   0.001     0.001   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.002     0.002   0.0% |
   Communicate:                              0.864     0.864   0.0% |
   Hartree integrate/restrict:               1.378     1.378   0.0% |
   New Kinetic Energy:                       3.925     3.925   0.0% |
   Poisson:                                  6.821     0.260   0.0% |
    Communicate from 1D:                     1.067     1.067   0.0% |
    Communicate from 2D:                     0.920     0.920   0.0% |
    Communicate to 1D:                       0.975     0.975   0.0% |
    Communicate to 2D:                       1.160     1.160   0.0% |
    FFT 1D:                                  0.992     0.992   0.0% |
    FFT 2D:                                  1.448     1.448   0.0% |
   XC 3D grid:                              25.697    25.697   0.1% |
   vbar:                                     0.145     0.145   0.0% |
  Inner loop:                            14705.582   293.216   1.6% ||
   Energy and gradients:                  2721.994    30.016   0.2% |
    Unitary gradients:                     154.879   154.879   0.8% |
    e/g grid calculations:                2537.098    88.187   0.5% |
     Apply hamiltonian:                   2448.911  2448.911  13.2% |----|
   Unitary matrix:                           0.954     0.954   0.0% |
   Update Kohn-Sham energy:              11689.417     2.326   0.0% |
    Density:                               634.488     0.083   0.0% |
     Atomic density matrices:               78.953    78.953   0.4% |
     Mix:                                  453.212   453.212   2.5% ||
     Multipole moments:                     24.260    24.260   0.1% |
     Pseudo density:                        77.981    77.925   0.4% |
      Symmetrize density:                    0.056     0.056   0.0% |
    Hamiltonian:                         11052.603    11.455   0.1% |
     Atomic:                                 0.922     0.916   0.0% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:          1.349     1.349   0.0% |
     Communicate:                          245.090   245.090   1.3% ||
     Hartree integrate/restrict:           345.972   345.972   1.9% ||
     New Kinetic Energy:                   982.495   982.495   5.3% |-|
     Poisson:                             1750.609    67.314   0.4% |
      Communicate from 1D:                 287.349   287.349   1.6% ||
      Communicate from 2D:                 274.781   274.781   1.5% ||
      Communicate to 1D:                   225.495   225.495   1.2% |
      Communicate to 2D:                   311.144   311.144   1.7% ||
      FFT 1D:                              237.369   237.369   1.3% ||
      FFT 2D:                              347.157   347.157   1.9% ||
     XC 3D grid:                          7682.862  7682.862  41.5% |----------------|
     vbar:                                  31.849    31.849   0.2% |
  LUMO gradient:                           107.357    28.758   0.2% |
   Apply hamiltonian:                       78.599    78.599   0.4% |
  Orthonormalize:                           68.088     0.232   0.0% |
   Orthonormalize:                           0.355     0.000   0.0% |
    calc_s_matrix:                           0.088     0.088   0.0% |
    inverse-cholesky:                        0.079     0.079   0.0% |
    projections:                             0.015     0.015   0.0% |
    rotate_psi_s:                            0.172     0.172   0.0% |
   calc_s_matrix:                           14.479    14.479   0.1% |
   inverse-cholesky:                        23.587    23.587   0.1% |
   projections:                              0.488     0.488   0.0% |
   rotate_psi_s:                            28.947    28.947   0.2% |
 Hamiltonian:                               13.197     0.026   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.322     0.322   0.0% |
  Hartree integrate/restrict:                0.448     0.448   0.0% |
  New Kinetic Energy:                        1.365     1.365   0.0% |
  Poisson:                                   2.329     0.110   0.0% |
   Communicate from 1D:                      0.326     0.326   0.0% |
   Communicate from 2D:                      0.362     0.362   0.0% |
   Communicate to 1D:                        0.332     0.332   0.0% |
   Communicate to 2D:                        0.380     0.380   0.0% |
   FFT 1D:                                   0.316     0.316   0.0% |
   FFT 2D:                                   0.503     0.503   0.0% |
  XC 3D grid:                                8.657     8.657   0.0% |
  vbar:                                      0.048     0.048   0.0% |
 Inner loop:                               107.855     1.898   0.0% |
  Energy and gradients:                     18.117     0.249   0.0% |
   Unitary gradients:                        1.198     1.198   0.0% |
   e/g grid calculations:                   16.670     0.666   0.0% |
    Apply hamiltonian:                      16.004    16.004   0.1% |
  Unitary matrix:                            0.020     0.020   0.0% |
  Update Kohn-Sham energy:                  87.820     0.024   0.0% |
   Density:                                  5.100     0.000   0.0% |
    Atomic density matrices:                 0.843     0.843   0.0% |
    Mix:                                     3.625     3.625   0.0% |
    Multipole moments:                       0.146     0.146   0.0% |
    Pseudo density:                          0.486     0.485   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             82.697     0.100   0.0% |
    Atomic:                                  0.004     0.003   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.007     0.007   0.0% |
    Communicate:                             1.869     1.869   0.0% |
    Hartree integrate/restrict:              2.796     2.796   0.0% |
    New Kinetic Energy:                      6.360     6.360   0.0% |
    Poisson:                                13.468     0.507   0.0% |
     Communicate from 1D:                    2.492     2.492   0.0% |
     Communicate from 2D:                    2.312     2.312   0.0% |
     Communicate to 1D:                      1.623     1.623   0.0% |
     Communicate to 2D:                      2.662     2.662   0.0% |
     FFT 1D:                                 1.633     1.633   0.0% |
     FFT 2D:                                 2.239     2.239   0.0% |
    XC 3D grid:                             57.806    57.806   0.3% |
    vbar:                                    0.289     0.289   0.0% |
 Orthonormalize:                             0.354     0.000   0.0% |
  Orthonormalize:                            0.354     0.000   0.0% |
   calc_s_matrix:                            0.097     0.097   0.0% |
   inverse-cholesky:                         0.081     0.081   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.175     0.175   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      27.882    27.882   0.2% |
-------------------------------------------------------------------
Total:                                             18492.030 100.0%

Memory usage: 2.36 GiB
Date: Wed Jul 19 18:26:15 2023
