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

User:   aes38@compute-80
Date:   Wed Jul 19 13:19:43 2023
Arch:   x86_64
Pid:    349953
CWD:    /users/home/aes38/Rydberg/new/ethylene/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:
  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: 1973.09 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 13:21:53   -23.173584  +0.62       c   +0.0000
iter:   2 13:23:06   -23.873291  +0.17       c   +0.0000
iter:   3 13:24:17   -24.232792  -0.67       c   +0.0000
iter:   4 13:25:18   -24.258542  -0.92       c   +0.0000
iter:   5 13:26:51   -24.272641  -0.08       c   +0.0000
iter:   6 13:27:56   -24.115821  +1.54       c   +0.0000
iter:   7 13:29:24   -24.275540  +0.50       c   +0.0000
iter:   8 13:30:56   -24.289311  +0.22       c   +0.0000
iter:   9 13:33:27   -24.297978  -0.50       c   +0.0000
iter:  10 13:34:49   -24.300733  -1.55       c   -0.0000
iter:  11 13:37:00   -24.299804c -0.79       c   -0.0000
iter:  12 13:38:20   -24.301386c -1.48       c   -0.0000
iter:  13 13:40:08   -24.300234c -1.30       c   -0.0000
iter:  14 13:41:37   -24.301923c -2.00       c   -0.0000
iter:  15 13:43:24   -24.300227c -1.31       c   -0.0000
iter:  16 13:44:54   -24.302237c -2.08       c   -0.0000
iter:  17 13:46:51   -24.300161c -0.99       c   -0.0000
iter:  18 13:48:23   -24.302192c -1.99       c   -0.0000
iter:  19 13:50:30   -24.299921c -1.10       c   -0.0000
iter:  20 13:52:00   -24.302331c -2.15       c   -0.0000
iter:  21 13:53:56   -24.298948c -0.59       c   -0.0000
iter:  22 13:55:24   -24.302207c -2.04       c   -0.0000
iter:  23 13:57:31   -24.297951c -0.50       c   -0.0000
iter:  24 13:59:00   -24.302237c -1.96       c   -0.0000
iter:  25 14:00:58   -24.291837  +0.10       c   -0.0000
iter:  26 14:02:19   -24.301619  -1.57       c   +0.0000
iter:  27 14:28:35   -24.298301  +0.48       c   +0.0000
iter:  28 14:31:50   -24.314250  +0.58       c   +0.0000
iter:  29 14:36:29   -24.428460  +1.57       c   -0.0000
iter:  30 14:40:30   -24.113611  +2.22       c   +0.0000
iter:  31 14:43:19   -24.618929  +1.41       c   +0.0000
iter:  32 14:46:10   -24.547605  +1.46       c   +0.0000
iter:  33 14:48:56   -24.631086  +1.37       c   +0.0000
iter:  34 14:52:41   -20.883406  +1.87       c   +0.0000
iter:  35 14:55:58   -24.721078  +1.21       c   +0.0000
iter:  36 14:58:18   -24.756773  +0.68       c   +0.0000
iter:  37 15:01:20   -24.645101  +1.68       c   +0.0000
iter:  38 15:03:51   -24.856048  +0.33       c   +0.0000
iter:  39 15:05:54   -24.862125  +0.20       c   +0.0000
iter:  40 15:08:40   -24.825516  +1.09       c   +0.0000
iter:  41 15:10:58   -24.832605  +1.09       c   +0.0000
iter:  42 15:13:29   -24.822129  +0.43       c   +0.0000
iter:  43 15:16:02   -24.861376  +0.44       c   +0.0000
iter:  44 15:18:17   -24.893976  -1.83       c   +0.0000
iter:  45 15:20:05   -24.894506  -2.55       c   +0.0000
iter:  46 15:22:06   -24.893333c -0.82       c   +0.0000
iter:  47 15:24:09   -24.893306c -1.06       c   +0.0000
iter:  48 15:26:12   -24.879938  +0.50       c   +0.0000
iter:  49 15:28:15   -24.895901  -2.08       c   +0.0000
iter:  50 15:30:03   -24.896034  -1.70       c   +0.0000
iter:  51 15:31:49   -24.895560c -0.72       c   +0.0000
iter:  52 15:33:50   -24.888060  -0.32       c   -0.0000
iter:  53 15:35:52   -24.896396  -2.35       c   -0.0000
iter:  54 15:37:12   -24.896442  -2.76       c   -0.0000
iter:  55 15:38:59   -24.896438c -2.31       c   -0.0000
iter:  56 15:40:48   -24.896208c -1.40       c   -0.0000
iter:  57 15:42:36   -24.896500c -2.49       c   -0.0000
iter:  58 15:44:24   -24.896531c -3.25       c   -0.0000
iter:  59 15:45:58   -24.896528c -2.79       c   -0.0000
iter:  60 15:47:48   -24.896519c -2.67       c   -0.0000
iter:  61 15:49:08   -24.896454c -2.09       c   -0.0000
iter:  62 15:50:56   -24.896546c -3.89       c   -0.0000
iter:  63 15:51:33   -24.896548c -4.70       c   -0.0000
iter:  64 15:52:12   -24.896547c -3.50       c   -0.0000
iter:  65 15:53:45   -24.896546c -3.21       c   -0.0000
iter:  66 15:55:34   -24.896549c -4.80       c   -0.0000
iter:  67 15:57:08   -24.896551c -4.63       c   -0.0000
iter:  68 15:58:44   -24.896551c -4.65       c   -0.0000
iter:  69 15:59:22   -24.896551c -3.91       c   -0.0000
iter:  70 16:00:46   -24.896552c -5.07       c   -0.0000
iter:  71 16:01:18   -24.896552c -5.17       c   -0.0000
iter:  72 16:01:49   -24.896552c -5.84       c   -0.0000
iter:  73 16:02:21   -24.896552c -5.87       c   -0.0000
iter:  74 16:02:53   -24.896552c -5.26       c   -0.0000
iter:  75 16:03:26   -24.896551c -4.14       c   -0.0000
iter:  76 16:03:59   -24.896552c -6.01       c   -0.0000
iter:  77 16:04:31   -24.896552c -7.22       c   -0.0000
iter:  78 16:05:03   -24.896552c -5.68       c   -0.0000
iter:  79 16:05:35   -24.896552c -5.82       c   -0.0000
iter:  80 16:06:06   -24.896552c -6.90       c   -0.0000
iter:  81 16:06:38   -24.896552c -6.72       c   -0.0000
iter:  82 16:07:10   -24.896552c -5.78       c   -0.0000
iter:  83 16:08:30   -24.896552c -5.41       c   -0.0000
iter:  84 16:09:02   -24.896552c -4.89       c   -0.0000
iter:  85 16:10:33   -24.896551c -4.37       c   -0.0000
iter:  86 16:11:53   -24.896551c -4.34       c   -0.0000
iter:  87 16:13:13   -24.896552c -5.06       c   -0.0000
iter:  88 16:13:45   -24.896552c -5.82       c   -0.0000
iter:  89 16:15:04   -24.896552c -4.78       c   -0.0000
iter:  90 16:15:48   -24.896551c -5.30       c   -0.0000
iter:  91 16:16:20   -24.896552c -5.26       c   -0.0000
iter:  92 16:17:40   -24.896551c -5.03       c   -0.0000
iter:  93 16:18:35   -24.896551c -4.33       c   -0.0000
iter:  94 16:19:07   -24.896551c -4.50       c   -0.0000
iter:  95 16:19:39   -24.896551c -4.96       c   -0.0000
iter:  96 16:20:58   -24.896551c -4.11       c   -0.0000
iter:  97 16:21:30   -24.896552c -5.83       c   -0.0000
iter:  98 16:22:50   -24.896552c -4.97       c   -0.0000
iter:  99 16:23:22   -24.896552c -6.47       c   -0.0000
iter: 100 16:23:54   -24.896552c -5.81       c   -0.0000
iter: 101 16:24:26   -24.896552c -5.49       c   -0.0000
iter: 102 16:25:45   -24.896551c -4.58       c   -0.0000
iter: 103 16:27:05   -24.896552c -5.03       c   -0.0000
iter: 104 16:28:23   -24.896551c -3.99       c   -0.0000
iter: 105 16:29:43   -24.896552c -5.80       c   -0.0000
iter: 106 16:30:15   -24.896552c -5.55       c   -0.0000
iter: 107 16:31:35   -24.896551c -3.98       c   -0.0000
iter: 108 16:32:55   -24.896552c -4.79       c   -0.0000
iter: 109 16:33:27   -24.896552c -6.26       c   -0.0000
iter: 110 16:33:58   -24.896552c -6.53       c   -0.0000
iter: 111 16:35:29   -24.896548c -3.95       c   -0.0000
iter: 112 16:37:01   -24.896551c -5.07       c   -0.0000
iter: 113 16:38:54   -24.896501c -2.83       c   -0.0000
iter: 114 16:40:49   -24.896552c -5.89       c   -0.0000
iter: 115 16:41:21   -24.896552c -5.45       c   -0.0000
iter: 116 16:42:40   -24.896546c -3.67       c   -0.0000
iter: 117 16:44:10   -24.896551c -5.89       c   -0.0000
iter: 118 16:45:41   -24.896550c -3.88       c   -0.0000
iter: 119 16:47:01   -24.896551c -4.43       c   -0.0000
iter: 120 16:47:33   -24.896552c -6.68       c   -0.0000
iter: 121 16:48:53   -24.896551c -4.75       c   -0.0000
iter: 122 16:49:25   -24.896552c -6.31       c   -0.0000
iter: 123 16:50:44   -24.896548c -3.72       c   -0.0000
iter: 124 16:52:03   -24.896552c -5.41       c   -0.0000
iter: 125 16:53:22   -24.896551c -4.65       c   -0.0000
iter: 126 16:54:41   -24.896552c -6.22       c   -0.0000
iter: 127 16:55:13   -24.896552c -5.67       c   -0.0000
iter: 128 16:57:09   -24.896523c -2.71       c   -0.0000
iter: 129 16:59:04   -24.896551c -4.67       c   -0.0000
iter: 130 17:00:23   -24.896552c -6.30       c   -0.0000
iter: 131 17:00:54   -24.896552c -7.18       c   -0.0000
iter: 132 17:01:26   -24.896551c -4.34       c   -0.0000
iter: 133 17:22:08   -23.358384  +2.14       c   -0.0000
iter: 134 17:25:04   -24.886928  -0.29       c   -0.0000
iter: 135 17:28:02   -23.535160  +2.05       c   -0.0000
iter: 136 17:30:58   -24.807896  +0.64       c   -0.0000
iter: 137 17:33:43   -24.151735  +1.72       c   -0.0000
iter: 138 17:36:27   -24.868736  +0.05       c   -0.0000
iter: 139 17:38:57   -24.847438  +0.49       c   -0.0000
iter: 140 17:41:15   -24.896490  -3.16       c   -0.0000
iter: 141 17:43:10   -24.896531  -2.63       c   -0.0000
iter: 142 17:45:05   -24.896544c -3.24       c   -0.0000
iter: 143 17:46:25   -24.896550c -3.99       c   -0.0000
iter: 144 17:47:56   -24.896545c -2.93       c   -0.0000
iter: 145 17:49:27   -24.896551c -4.92       c   -0.0000
iter: 146 17:49:59   -24.896551c -4.55       c   +0.0000
iter: 147 17:51:53   -24.896531c -2.37       c   -0.0000
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iter: 154 18:00:31   -24.896552c -4.58       c   -0.0000
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iter: 162 18:11:29   -24.896551c -4.18       c   +0.0000
iter: 163 18:13:00   -24.896551c -4.07       c   +0.0000
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iter: 173 18:23:38   -24.896550c -3.66       c   +0.0000
iter: 174 18:25:09   -24.896551c -3.89       c   +0.0000
iter: 175 18:26:40   -24.896552c -5.16       c   +0.0000
iter: 176 18:27:12   -24.896552c -4.55       c   +0.0000
iter: 177 18:28:19   -24.896547c -3.05       c   +0.0000
iter: 178 18:29:39   -24.896552c -4.43       c   +0.0000
iter: 179 18:30:11   -24.896552c -4.83       c   +0.0000
iter: 180 18:31:54   -24.896549c -3.47       c   +0.0000
iter: 181 18:33:13   -24.896551c -4.17       c   +0.0000
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iter: 193 18:45:42   -24.896552c -5.04       c   +0.0000
iter: 194 18:46:14   -24.896552c -4.99       c   +0.0000
iter: 195 18:47:33   -24.896552c -4.50       c   +0.0000
iter: 196 18:48:04   -24.896552c -5.18       c   +0.0000
iter: 197 18:49:23   -24.896551c -4.03       c   +0.0000
iter: 198 18:50:43   -24.896552c -5.26       c   +0.0000
iter: 199 18:51:15   -24.896552c -5.08       c   +0.0000
iter: 200 18:51:59   -24.896551c -4.24       c   +0.0000
iter: 201 18:52:32   -24.896552c -5.27       c   +0.0000
iter: 202 18:53:50   -24.896550c -3.49       c   +0.0000
iter: 203 18:55:09   -24.896552c -5.25       c   +0.0000
iter: 204 18:55:41   -24.896552c -5.01       c   +0.0000
iter: 205 18:56:59   -24.896552c -4.57       c   +0.0000
iter: 206 18:57:31   -24.896552c -4.92       c   +0.0000
iter: 207 18:58:03   -24.896552c -4.80       c   +0.0000
iter: 208 18:59:35   -24.896551c -4.61       c   +0.0000
iter: 209 19:01:07   -24.896552c -5.22       c   +0.0000
iter: 210 19:01:38   -24.896551c -4.13       c   +0.0000
iter: 211 19:02:10   -24.896552c -5.33       c   +0.0000
iter: 212 19:02:42   -24.896552c -5.25       c   +0.0000
iter: 213 19:04:48   -24.895011c -0.54       c   +0.0000
iter: 214 19:06:55   -24.896551c -3.88       c   +0.0000
iter: 215 19:07:27   -24.896552c -4.85       c   +0.0000
iter: 216 19:09:32   -24.896364c -1.47       c   +0.0000
iter: 217 19:11:39   -24.896552c -4.93       c   +0.0000
iter: 218 19:12:12   -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  19:12:21  -14.368778     3.7e+01
iter:   2  19:12:33  -14.461240     1.1e+01
iter:   3  19:12:46  -14.584026     1.0e+02
iter:   4  19:12:59  -14.607281     2.6e+02
iter:   5  19:13:13  -14.418345     4.1e+02
iter:   6  19:13:26  -13.999259     6.6e+02
iter:   7  19:13:39  -14.265386     4.0e+02
iter:   8  19:13:52  -14.645660     4.7e+01
iter:   9  19:14:06  -14.525218     5.7e+01
iter:  10  19:14:19  -14.367741     7.1e+02
iter:  11  19:14:33  -14.488718     1.9e+02
iter:  12  19:14:46  -14.542067     1.4e+01
iter:  13  19:14:59  -14.574024     2.7e+01
iter:  14  19:15:12  -14.583033     1.9e+01
iter:  15  19:15:26  -14.587807     1.4e+01
iter:  16  19:15:39  -14.609067     1.2e+01
iter:  17  19:15:51  -14.671077     1.4e+02
iter:  18  19:16:05  -14.689139     1.7e+02
iter:  19  19:16:18  -14.645757     2.8e+02
iter:  20  19:16:31  -14.512708     3.1e+02
iter:  21  19:16:44  -14.607852     1.4e+02
iter:  22  19:16:57  -14.698082     3.2e+01
iter:  23  19:17:11  -14.742301     1.9e+01
iter:  24  19:17:24  -14.782439     7.3e+00
iter:  25  19:17:37  -14.789744     2.8e+00
iter:  26  19:17:50  -14.775665     3.7e+01
iter:  27  19:18:04  -14.762861     3.7e+01
iter:  28  19:18:18  -14.776661     6.8e+00
iter:  29  19:18:31  -14.786882     6.2e-01
iter:  30  19:18:44  -14.782073     2.1e+01
iter:  31  19:18:58  -14.779853     6.7e+00
iter:  32  19:19:11  -14.782067     2.6e+00
iter:  33  19:19:25  -14.779660     3.2e+00
iter:  34  19:19:38  -14.758572     6.6e+01
iter:  35  19:19:51  -14.780848     7.4e+00
iter:  36  19:20:05  -14.786302     3.1e+00
iter:  37  19:20:18  -14.788050     7.4e-01
iter:  38  19:20:31  -14.788053     3.8e-01
iter:  39  19:20:44  -14.781294     6.5e+00
iter:  40  19:20:58  -14.783650     1.6e+00
iter:  41  19:21:11  -14.784938     1.0e+00
iter:  42  19:21:23  -14.783629     1.4e+00
iter:  43  19:21:37  -14.782242     3.1e+00
iter:  44  19:21:50  -14.772978     1.3e+01
iter:  45  19:22:04  -14.778918     1.1e+00
iter:  46  19:22:17  -14.780906     7.1e-01
iter:  47  19:22:30  -14.781026     9.2e-01
iter:  48  19:22:43  -14.780033     1.8e+00
iter:  49  19:22:57  -14.769907     1.9e+01
iter:  50  19:23:11  -14.779249     5.6e-01
iter:  51  19:23:24  -14.780361     1.5e-01
iter:  52  19:23:37  -14.780466     5.7e-01
iter:  53  19:23:50  -14.777818     1.2e+00
iter:  54  19:24:04  -14.758649     3.2e+01
iter:  55  19:24:17  -14.765594     3.5e+00
iter:  56  19:24:31  -14.765589     9.9e+00
iter:  57  19:24:44  -14.762586     1.0e+01
iter:  58  19:24:58  -14.749898     3.4e+01
iter:  59  19:25:12  -14.748969     7.0e+00
iter:  60  19:25:25  -14.756815     3.3e+00
iter:  61  19:25:38  -14.762370     2.5e-01
iter:  62  19:25:51  -14.756426     1.9e+01
iter:  63  19:26:05  -14.757615     6.2e+00
iter:  64  19:26:18  -14.757367     5.5e+00
iter:  65  19:26:31  -14.760017     1.4e+00
iter:  66  19:26:45  -14.760411     8.0e-01
iter:  67  19:26:58  -14.759069     2.0e+00
iter:  68  19:27:12  -14.754691     1.0e+01
iter:  69  19:27:25  -14.758288     2.7e-01
iter:  70  19:27:39  -14.757909     1.2e+00
iter:  71  19:27:52  -14.756472     2.4e+00
iter:  72  19:28:06  -14.751659     1.1e+01
iter:  73  19:28:19  -14.755096     1.4e-01
iter:  74  19:28:32  -14.755747     4.6e-01
iter:  75  19:28:46  -14.753439     1.4e+00
iter:  76  19:28:59  -14.744925     1.4e+01
iter:  77  19:29:13  -14.749097     3.3e+00
iter:  78  19:29:26  -14.753648     1.5e+00
iter:  79  19:29:40  -14.752861     1.7e+00
iter:  80  19:29:53  -14.754118     5.5e+00
iter:  81  19:30:07  -14.748288     1.1e+01
iter:  82  19:30:20  -14.755072     8.8e-01
iter:  83  19:30:34  -14.757184     1.2e+00
iter:  84  19:30:47  -14.756337     1.4e+00
iter:  85  19:31:01  -14.755474     2.9e+00
iter:  86  19:31:13  -14.724035     8.1e+01
iter:  87  19:31:27  -14.752569     3.8e+00
iter:  88  19:31:40  -14.757214     2.6e+00
iter:  89  19:31:53  -14.758066     1.1e-01
iter:  90  19:32:07  -14.756802     3.3e+00
iter:  91  19:32:20  -14.755564     2.9e+00
iter:  92  19:32:34  -14.733470     5.0e+01
iter:  93  19:32:47  -14.747817     5.2e+00
iter:  94  19:33:00  -14.750474     1.5e+00
iter:  95  19:33:14  -14.749378     1.8e+00
iter:  96  19:33:27  -14.744843     7.0e+00
iter:  97  19:33:41  -14.746823     6.9e-01
iter:  98  19:33:54  -14.746657     6.0e-01
iter:  99  19:34:07  -14.745032     5.2e-01
iter: 100  19:34:21  -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:     0.901     0.901   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                12.397     0.039   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.312     0.312   0.0% |
 Hartree integrate/restrict:                 0.493     0.493   0.0% |
 Poisson:                                    2.253     0.131   0.0% |
  Communicate from 1D:                       0.373     0.373   0.0% |
  Communicate from 2D:                       0.274     0.274   0.0% |
  Communicate to 1D:                         0.341     0.341   0.0% |
  Communicate to 2D:                         0.390     0.390   0.0% |
  FFT 1D:                                    0.308     0.308   0.0% |
  FFT 2D:                                    0.435     0.435   0.0% |
 XC 3D grid:                                 9.255     9.255   0.0% |
 vbar:                                       0.044     0.044   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               22721.145    23.067   0.1% |
 Apply hamiltonian:                          5.919     5.919   0.0% |
 Density:                                    0.439     0.000   0.0% |
  Atomic density matrices:                   0.025     0.025   0.0% |
  Mix:                                       0.312     0.312   0.0% |
  Multipole moments:                         0.022     0.022   0.0% |
  Pseudo density:                            0.079     0.079   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               22520.116   241.969   1.1% |
  Apply hamiltonian:                         4.429     4.429   0.0% |
  Density:                                   1.087     0.000   0.0% |
   Atomic density matrices:                  0.015     0.015   0.0% |
   Mix:                                      0.878     0.878   0.0% |
   Multipole moments:                        0.030     0.030   0.0% |
   Pseudo density:                           0.165     0.165   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   5154.530  5154.530  22.7% |--------|
  Hamiltonian:                              18.645     0.026   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:                              0.401     0.401   0.0% |
   Hartree integrate/restrict:               0.598     0.598   0.0% |
   New Kinetic Energy:                       1.630     1.630   0.0% |
   Poisson:                                  3.190     0.137   0.0% |
    Communicate from 1D:                     0.484     0.484   0.0% |
    Communicate from 2D:                     0.441     0.441   0.0% |
    Communicate to 1D:                       0.451     0.451   0.0% |
    Communicate to 2D:                       0.584     0.584   0.0% |
    FFT 1D:                                  0.478     0.478   0.0% |
    FFT 2D:                                  0.615     0.615   0.0% |
   XC 3D grid:                              12.730    12.730   0.1% |
   vbar:                                     0.068     0.068   0.0% |
  Inner loop:                            16835.040   355.541   1.6% ||
   Energy and gradients:                  3261.888    33.951   0.1% |
    Unitary gradients:                     168.373   168.373   0.7% |
    e/g grid calculations:                3059.564    90.697   0.4% |
     Apply hamiltonian:                   2968.867  2968.867  13.0% |----|
   Unitary matrix:                           1.392     1.392   0.0% |
   Update Kohn-Sham energy:              13216.218     2.978   0.0% |
    Density:                               739.718     0.091   0.0% |
     Atomic density matrices:               75.314    75.314   0.3% |
     Mix:                                  540.601   540.601   2.4% ||
     Multipole moments:                     31.731    31.731   0.1% |
     Pseudo density:                        91.980    91.884   0.4% |
      Symmetrize density:                    0.096     0.096   0.0% |
    Hamiltonian:                         12473.522    12.267   0.1% |
     Atomic:                                 0.929     0.923   0.0% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:          1.840     1.840   0.0% |
     Communicate:                          273.651   273.651   1.2% |
     Hartree integrate/restrict:           390.430   390.430   1.7% ||
     New Kinetic Energy:                  1204.487  1204.487   5.3% |-|
     Poisson:                             1899.998    81.526   0.4% |
      Communicate from 1D:                 303.874   303.874   1.3% ||
      Communicate from 2D:                 285.605   285.605   1.3% ||
      Communicate to 1D:                   259.375   259.375   1.1% |
      Communicate to 2D:                   329.941   329.941   1.5% ||
      FFT 1D:                              257.375   257.375   1.1% |
      FFT 2D:                              382.301   382.301   1.7% ||
     XC 3D grid:                          8651.624  8651.624  38.0% |--------------|
     vbar:                                  38.296    38.296   0.2% |
  LUMO gradient:                           177.947    40.969   0.2% |
   Apply hamiltonian:                      136.978   136.978   0.6% |
  Orthonormalize:                           86.468     0.179   0.0% |
   Orthonormalize:                           0.236     0.000   0.0% |
    calc_s_matrix:                           0.080     0.080   0.0% |
    inverse-cholesky:                        0.031     0.031   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.123     0.123   0.0% |
   calc_s_matrix:                           18.367    18.367   0.1% |
   inverse-cholesky:                        30.982    30.982   0.1% |
   projections:                              0.830     0.830   0.0% |
   rotate_psi_s:                            35.873    35.873   0.2% |
 Hamiltonian:                                6.042     0.005   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.001     0.001   0.0% |
  Communicate:                               0.173     0.173   0.0% |
  Hartree integrate/restrict:                0.181     0.181   0.0% |
  New Kinetic Energy:                        0.338     0.338   0.0% |
  Poisson:                                   1.050     0.040   0.0% |
   Communicate from 1D:                      0.158     0.158   0.0% |
   Communicate from 2D:                      0.133     0.133   0.0% |
   Communicate to 1D:                        0.141     0.141   0.0% |
   Communicate to 2D:                        0.189     0.189   0.0% |
   FFT 1D:                                   0.170     0.170   0.0% |
   FFT 2D:                                   0.218     0.218   0.0% |
  XC 3D grid:                                4.267     4.267   0.0% |
  vbar:                                      0.027     0.027   0.0% |
 Inner loop:                               165.402     2.902   0.0% |
  Energy and gradients:                     32.544     0.348   0.0% |
   Unitary gradients:                        1.716     1.716   0.0% |
   e/g grid calculations:                   30.481     0.756   0.0% |
    Apply hamiltonian:                      29.725    29.725   0.1% |
  Unitary matrix:                            0.025     0.025   0.0% |
  Update Kohn-Sham energy:                 129.932     0.011   0.0% |
   Density:                                  7.527     0.000   0.0% |
    Atomic density matrices:                 0.966     0.966   0.0% |
    Mix:                                     5.351     5.351   0.0% |
    Multipole moments:                       0.304     0.304   0.0% |
    Pseudo density:                          0.906     0.906   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                            122.393     0.087   0.0% |
    Atomic:                                  0.003     0.003   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.025     0.025   0.0% |
    Communicate:                             2.909     2.909   0.0% |
    Hartree integrate/restrict:              3.922     3.922   0.0% |
    New Kinetic Energy:                     11.859    11.859   0.1% |
    Poisson:                                18.819     0.782   0.0% |
     Communicate from 1D:                    2.949     2.949   0.0% |
     Communicate from 2D:                    3.076     3.076   0.0% |
     Communicate to 1D:                      2.532     2.532   0.0% |
     Communicate to 2D:                      3.382     3.382   0.0% |
     FFT 1D:                                 2.400     2.400   0.0% |
     FFT 2D:                                 3.698     3.698   0.0% |
    XC 3D grid:                             84.388    84.388   0.4% |
    vbar:                                    0.381     0.381   0.0% |
 Orthonormalize:                             0.159     0.000   0.0% |
  Orthonormalize:                            0.159     0.000   0.0% |
   calc_s_matrix:                            0.033     0.033   0.0% |
   inverse-cholesky:                         0.055     0.055   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.070     0.070   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      19.718    19.718   0.1% |
-------------------------------------------------------------------
Total:                                             22754.163 100.0%

Memory usage: 2.36 GiB
Date: Wed Jul 19 19:37:13 2023
