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

User:   aes38@compute-30
Date:   Mon Jul 17 12:53:43 2023
Arch:   x86_64
Pid:    3007457
CWD:    /users/home/aes38/Rydberg/new/ethylene/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': 10, 'cap_krylov': False, 'eps': 0.001, 'h': 0.001, 'sp_order': 1},
                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 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: 1973.11 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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 *            |                                                |  
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 |            |                                                |  
 |            |                  H                             |  
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 |            |                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 12:59:37   -26.213974  -0.27       c   -0.0000
iter:   2 13:04:15   -26.295096  -0.66       c   -0.0000
iter:   3 13:08:47   -26.343136  -1.45       c   -0.0000
iter:   4 13:12:01   -26.345200  -1.67       c   -0.0000
iter:   5 13:15:11   -26.345863c -1.62       c   -0.0000
iter:   6 13:17:45   -26.345835c -1.29       c   -0.0000
iter:   7 13:18:33   -26.346064c -3.11       c   -0.0000
iter:   8 13:21:07   -26.346071c -2.80       c   -0.0000
iter:   9 13:23:43   -26.346052c -2.09       c   -0.0000
iter:  10 13:24:30   -26.346037c -1.93       c   -0.0000
iter:  11 13:25:19   -26.346087c -3.39       c   -0.0000
iter:  12 13:26:06   -26.346089c -4.03       c   -0.0000
iter:  13 13:26:54   -26.346089c -3.47       c   -0.0000
iter:  14 13:27:40   -26.346087c -3.03       c   -0.0000
iter:  15 13:28:30   -26.346089c -3.39       c   -0.0000
iter:  16 13:29:18   -26.346091c -5.15       c   -0.0000
iter:  17 13:30:05   -26.346091c -6.06       c   -0.0000
iter:  18 13:30:52   -26.346091c -4.76       c   -0.0000
iter:  19 13:31:38   -26.346090c -3.56       c   -0.0000
iter:  20 13:32:27   -26.346091c -5.52       c   -0.0000
iter:  21 13:33:16   -26.346091c -6.29       c   -0.0000
iter:  22 13:34:03   -26.346091c -5.80       c   -0.0000
iter:  23 13:34:50   -26.346091c -5.36       c   -0.0000
iter:  24 13:35:38   -26.346091c -5.91       c   -0.0000
iter:  25 13:36:25   -26.346091c -6.14       c   -0.0000
iter:  26 13:37:12   -26.346091c -4.74       c   -0.0000
iter:  27 13:37:59   -26.346091c -6.17       c   -0.0000
iter:  28 13:38:46   -26.346091c -7.34       c   -0.0000
iter:  29 13:39:34   -26.346091c -6.25       c   -0.0000
iter:  30 13:40:21   -26.346091c -6.08       c   -0.0000
iter:  31 13:41:08   -26.346091c -5.45       c   -0.0000
iter:  32 13:41:55   -26.346091c -6.96       c   -0.0000
iter:  33 13:44:30   -26.346091c -5.14       c   -0.0000
iter:  34 13:45:18   -26.346091c -5.52       c   -0.0000
iter:  35 13:46:07   -26.346091c -5.89       c   -0.0000
iter:  36 13:46:55   -26.346091c -6.66       c   -0.0000
iter:  37 13:49:35   -26.346091c -4.76       c   -0.0000
iter:  38 13:50:21   -26.346091c -5.57       c   -0.0000
iter:  39 13:54:44   -26.346020c -2.12       c   -0.0000
iter:  40 13:59:11   -26.346091c -4.65       c   -0.0000
iter:  41 14:00:00   -26.346090c -3.37       c   -0.0000
iter:  42 14:02:38   -26.346091c -5.01       c   -0.0000
iter:  43 14:03:27   -26.346091c -5.89       c   -0.0000
iter:  44 14:04:14   -26.346091c -6.22       c   -0.0000
iter:  45 14:05:00   -26.346091c -7.21       c   -0.0000
iter:  46 14:07:35   -26.346091c -6.36       c   -0.0000
iter:  47 14:10:09   -26.346091c -4.71       c   -0.0000
iter:  48 14:13:57   -26.346091c -4.21       c   -0.0000
iter:  49 14:17:47   -26.346091c -5.46       c   -0.0000
iter:  50 14:18:35   -26.346091c -4.81       c   -0.0000
iter:  51 14:19:23   -26.346091c -7.26       c   -0.0000
iter:  52 14:20:11   -26.346091c -6.22       c   -0.0000
iter:  53 14:22:47   -26.346090c -3.54       c   -0.0000
iter:  54 14:23:34   -26.346091c -5.10       c   -0.0000
iter:  55 14:27:21   -26.346086c -2.98       c   -0.0000
iter:  56 14:31:09   -26.346091c -5.95       c   -0.0000
iter:  57 14:31:56   -26.346091c -5.88       c   -0.0000
iter:  58 14:32:43   -26.346091c -6.67       c   -0.0000
iter:  59 14:33:31   -26.346091c -5.38       c   -0.0000
iter:  60 14:34:19   -26.346091c -5.15       c   -0.0000
iter:  61 14:35:07   -26.346091c -5.45       c   -0.0000
iter:  62 14:37:43   -26.346091c -4.67       c   -0.0000
iter:  63 14:40:53   -26.346091c -6.15       c   -0.0000
iter:  64 14:43:28   -26.346091c -4.32       c   -0.0000
iter:  65 14:44:15   -26.346091c -5.26       c   -0.0000
iter:  66 14:45:01   -26.346091c -6.69       c   -0.0000
iter:  67 14:45:49   -26.346091c -5.85       c   -0.0000
iter:  68 14:50:20   -26.270413  +1.27       c   -0.0000
iter:  69 14:55:56   -26.346091  -4.18       c   -0.0000
iter:  70 14:58:32   -26.346091  -5.27       c   -0.0000
iter:  71 15:01:05   -26.346091c -4.14       c   -0.0000
iter:  72 15:01:54   -26.346091c -4.36       c   -0.0000
iter:  73 15:04:29   -26.346089c -3.18       c   -0.0000
iter:  74 15:07:41   -26.346091c -5.54       c   -0.0000
iter:  75 15:08:29   -26.346091c -6.12       c   -0.0000
iter:  76 15:09:17   -26.346091c -6.56       c   -0.0000
iter:  77 15:10:04   -26.346091c -6.20       c   -0.0000
iter:  78 15:10:51   -26.346091c -5.66       c   -0.0000
iter:  79 15:13:28   -26.346091c -4.60       c   -0.0000
iter:  80 15:16:42   -26.346091c -5.95       c   -0.0000
iter:  81 15:17:30   -26.346091c -6.55       c   -0.0000
iter:  82 15:21:18   -26.345760c -1.79       c   -0.0000
iter:  83 15:25:07   -26.346091c -4.03       c   -0.0000
iter:  84 15:28:20   -26.346071c -2.38       c   -0.0000
iter:  85 15:30:57   -26.346091c -6.95       c   -0.0000
iter:  86 15:34:11   -26.346091c -5.40       c   -0.0000
iter:  87 15:34:59   -26.346091c -6.21       c   -0.0000
iter:  88 15:35:47   -26.346091c -5.87       c   -0.0000
iter:  89 15:36:36   -26.346091c -4.62       c   -0.0000
iter:  90 15:39:14   -26.346089c -3.36       c   -0.0000
iter:  91 15:41:49   -26.346091c -6.11       c   -0.0000
iter:  92 15:42:37   -26.346091c -4.51       c   -0.0000
iter:  93 15:45:14   -26.346091c -4.11       c   -0.0000
iter:  94 15:47:53   -26.346091c -4.72       c   -0.0000
iter:  95 15:48:41   -26.346091c -5.08       c   -0.0000
iter:  96 15:53:05   -26.345981c -1.58       c   -0.0000
iter:  97 15:57:30   -26.346091c -4.03       c   -0.0000
iter:  98 16:00:06   -26.346091c -6.13       c   -0.0000
iter:  99 16:02:40   -26.346091c -4.19       c   -0.0000
iter: 100 16:05:16   -26.346091c -4.15       c   -0.0000
iter: 101 16:07:52   -26.346091c -5.07       c   -0.0000
iter: 102 16:10:28   -26.346091c -6.38       c   -0.0000
iter: 103 16:14:18   -26.346085c -2.83       c   -0.0000
iter: 104 16:18:09   -26.346091c -4.44       c   -0.0000
iter: 105 16:18:57   -26.346091c -4.79       c   -0.0000
iter: 106 16:42:12   -25.015988  +2.29       c   -0.0000
iter: 107 16:51:40   -26.341533  -0.01       c   -0.0000
iter: 108 16:56:48   -26.196253  +1.51       c   -0.0000
iter: 109 17:01:46   -26.346076  -2.57       c   -0.0000
iter: 110 17:04:36   -26.346090  -3.68       c   -0.0000
iter: 111 17:05:20   -26.346091c -4.51       c   -0.0000
iter: 112 17:08:41   -26.346090c -3.72       c   -0.0000
iter: 113 17:10:57   -26.346091c -4.81       c   -0.0000
iter: 114 17:13:16   -26.346091c -4.36       c   -0.0000
iter: 115 17:15:34   -26.346091c -4.30       c   -0.0000
iter: 116 17:17:51   -26.346091c -4.74       c   -0.0000
iter: 117 17:20:09   -26.346091c -4.82       c   -0.0000
iter: 118 17:24:02   -26.343705c -0.31       c   -0.0000
iter: 119 17:27:55   -26.346091c -4.08       c   -0.0000
iter: 120 17:30:45   -26.346091c -3.97       c   -0.0000
iter: 121 17:31:27   -26.346091c -3.81       c   -0.0000
iter: 122 17:34:51   -26.346089c -3.37       c   -0.0000
iter: 123 17:37:07   -26.346091c -3.93       c   -0.0000
iter: 124 17:39:56   -26.346091c -4.12       c   -0.0000
iter: 125 17:42:14   -26.346091c -4.22       c   -0.0000
iter: 126 17:44:31   -26.346091c -4.68       c   -0.0000
iter: 127 17:46:49   -26.346091c -4.94       c   -0.0000
iter: 128 17:50:09   -26.346091c -3.96       c   -0.0000
iter: 129 17:53:29   -26.346091c -3.71       c   -0.0000
iter: 130 17:55:45   -26.346091c -3.86       c   -0.0000
iter: 131 17:58:02   -26.346091c -3.91       c   -0.0000
iter: 132 18:01:52   -26.346091c -4.70       c   -0.0000
iter: 133 18:04:56   -26.346090c -3.49       c   -0.0000
iter: 134 18:07:47   -26.346086c -2.87       c   -0.0000
iter: 135 18:10:39   -26.346091c -6.39       c   -0.0000
iter: 136 18:12:38   -26.346091c -7.23       c   -0.0000
iter: 137 18:15:33   -26.346091c -4.13       c   +0.0000
iter: 138 18:18:25   -26.346091c -5.09       c   -0.0000
iter: 139 18:20:26   -26.346090c -3.44       c   -0.0000
iter: 140 18:22:28   -26.346091c -4.64       c   -0.0000
iter: 141 18:23:05   -26.346091c -5.37       c   -0.0000
iter: 142 18:25:06   -26.346091c -4.02       c   -0.0000
iter: 143 18:27:04   -26.346091c -4.21       c   -0.0000
iter: 144 18:29:02   -26.346091c -4.16       c   -0.0000
iter: 145 18:29:38   -26.346091c -4.99       c   -0.0000
iter: 146 18:32:06   -26.346091c -4.07       c   -0.0000
iter: 147 18:34:04   -26.346091c -5.50       c   -0.0000
iter: 148 18:36:02   -26.346091c -4.55       c   -0.0000
iter: 149 18:38:00   -26.346091c -3.80       c   -0.0000
iter: 150 18:41:50   -26.342047c -0.07       c   -0.0000
iter: 151 18:45:12   -26.346089c -3.39       c   -0.0000
iter: 152 18:48:06   -26.346088c -3.12       c   -0.0000
iter: 153 18:50:59   -26.346091c -5.19       c   -0.0000
iter: 154 18:52:56   -26.346091c -6.29       c   -0.0000
iter: 155 18:55:50   -26.346084c -2.87       c   -0.0000
iter: 156 18:58:44   -26.346091c -4.46       c   -0.0000
iter: 157 19:00:41   -26.346091c -5.91       c   -0.0000
iter: 158 19:03:37   -26.346089c -3.37       c   -0.0000
iter: 159 19:06:31   -26.346091c -5.21       c   -0.0000
iter: 160 19:08:30   -26.346091c -6.14       c   -0.0000
iter: 161 19:11:50   -26.346035c -1.98       c   -0.0000
iter: 162 19:14:42   -26.346091c -4.74       c   -0.0000
iter: 163 19:16:41   -26.346091c -6.06       c   -0.0000
iter: 164 19:19:33   -26.346089c -3.52       c   -0.0000
iter: 165 19:22:25   -26.346091c -5.31       c   -0.0000
iter: 166 19:24:22   -26.346091c -6.12       c   -0.0000
iter: 167 19:27:16   -26.346063c -2.30       c   -0.0000
iter: 168 19:30:09   -26.346091c -4.91       c   -0.0000
iter: 169 19:32:08   -26.346091c -5.76       c   -0.0000
iter: 170 19:35:03   -26.346088c -3.39       c   -0.0000
iter: 171 19:37:57   -26.346091c -5.40       c   -0.0000
iter: 172 19:39:57   -26.346091c -5.96       c   -0.0000
iter: 173 19:43:47   -26.339660  +0.03       c   -0.0000
iter: 174 19:48:02   -26.346088  -3.21       c   -0.0000
iter: 175 19:50:55   -26.346086  -2.93       c   -0.0000
iter: 176 19:53:44   -26.346091c -4.93       c   -0.0000
iter: 177 19:54:22   -26.346091c -5.93       c   -0.0000
iter: 178 19:54:57   -26.346091c -5.05       c   -0.0000
iter: 179 19:55:35   -26.346091c -6.52       c   -0.0000
iter: 180 19:56:11   -26.346091c -5.48       c   -0.0000
iter: 181 19:56:48   -26.346091c -7.82c      c   -0.0000

Occupied states converged after 1263 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  19:56:59   -8.760904     7.4e-01
iter:   2  19:57:14   -8.769885     4.3e-01
iter:   3  19:57:28   -8.782536     1.2e+00
iter:   4  19:57:45   -8.767748     1.7e+01
iter:   5  19:58:00   -8.781057     1.1e+00
iter:   6  19:58:15   -8.784768     2.2e-01
iter:   7  19:58:30   -8.786440     3.6e-01
iter:   8  19:58:46   -8.784095     3.6e-01
iter:   9  19:59:00   -8.778915     3.5e+00
iter:  10  19:59:16   -8.784682     5.6e-01
iter:  11  19:59:31   -8.786767     1.3e-01
iter:  12  19:59:45   -8.787146     5.0e-01
iter:  13  20:00:02   -8.786326     2.2e+00
iter:  14  20:00:17   -8.787659     1.8e-01
iter:  15  20:00:33   -8.788114     2.6e-02
iter:  16  20:00:49   -8.788318     9.4e-02
iter:  17  20:01:05   -8.788337     6.1e-02
iter:  18  20:01:21   -8.787741     3.2e-01
iter:  19  20:01:36   -8.788307     6.9e-02
iter:  20  20:01:52   -8.788456     2.1e-02
iter:  21  20:02:08   -8.788437     2.1e-02
iter:  22  20:02:23   -8.788305     1.2e-01
iter:  23  20:02:38   -8.788359     2.7e-02
iter:  24  20:02:54   -8.788426     1.8e-02
iter:  25  20:03:09   -8.788443     2.3e-02
iter:  26  20:03:26   -8.788285     3.8e-01
iter:  27  20:03:40   -8.788454     1.9e-02
iter:  28  20:03:56   -8.788503     7.6e-03
iter:  29  20:04:12   -8.788502     2.5e-02
iter:  30  20:04:27   -8.788466     4.8e-02
iter:  31  20:04:41   -8.788334     8.5e-02
iter:  32  20:04:57   -8.788442     1.0e-02
iter:  33  20:05:12   -8.788504     1.8e-02
iter:  34  20:05:27   -8.788519     2.1e-02
iter:  35  20:05:43   -8.788499     5.2e-02
iter:  36  20:05:59   -8.788520     4.5e-03
iter:  37  20:06:15   -8.788544     3.1e-03
iter:  38  20:06:29   -8.788537     1.6e-02
iter:  39  20:06:47   -8.788477     8.1e-02
iter:  40  20:07:02   -8.788523     7.9e-03
iter:  41  20:07:18   -8.788548     5.2e-03
iter:  42  20:07:34   -8.788545     1.3e-02
iter:  43  20:07:50   -8.788550     7.0e-03
iter:  44  20:08:06   -8.788506     2.5e-02
iter:  45  20:08:22   -8.788536     6.1e-03
iter:  46  20:08:37   -8.788543     1.6e-02
iter:  47  20:08:52   -8.788527     1.7e-02
iter:  48  20:09:08   -8.788415     1.5e-01
iter:  49  20:09:24   -8.788463     1.0e-02
iter:  50  20:09:40   -8.788488     9.5e-03
iter:  51  20:09:56   -8.788464     4.3e-02
iter:  52  20:10:12   -8.788445     6.7e-02
iter:  53  20:10:27   -8.788270     1.2e-01
iter:  54  20:10:44   -8.788270     2.3e-02
iter:  55  20:11:00   -8.788161     1.0e-01
iter:  56  20:11:15   -8.787769     1.7e-01
iter:  57  20:11:30   -8.786403     1.6e+00
iter:  58  20:11:45   -8.785426     8.5e-01
iter:  59  20:12:02   -8.784499     5.9e-01
iter:  60  20:12:18   -8.783765     3.5e-01
iter:  61  20:12:34   -8.783297     4.5e-01
iter:  62  20:12:49   -8.783079     9.3e-01
iter:  63  20:13:05   -8.784071     1.6e+00
iter:  64  20:13:22   -8.785115     9.3e-01
iter:  65  20:13:38   -8.785454     8.4e-01
iter:  66  20:13:53   -8.784482     5.3e+00
iter:  67  20:14:10   -8.786858     2.6e-01
iter:  68  20:14:25   -8.787351     8.3e-02
iter:  69  20:14:41   -8.787790     8.5e-02
iter:  70  20:14:58   -8.787843     1.5e-01
iter:  71  20:15:14   -8.786577     2.4e+00
iter:  72  20:15:29   -8.787737     4.7e-02
iter:  73  20:15:45   -8.787912     3.7e-02
iter:  74  20:16:02   -8.788008     1.9e-01
iter:  75  20:16:17   -8.787585     9.4e-01
iter:  76  20:16:34   -8.787992     2.8e-02
iter:  77  20:16:50   -8.788071     1.1e-02
iter:  78  20:17:06   -8.788145     4.2e-02
iter:  79  20:17:22   -8.788152     2.6e-02
iter:  80  20:17:38   -8.788031     1.2e-01
iter:  81  20:17:54   -8.788126     8.9e-03
iter:  82  20:18:09   -8.788138     2.9e-02
iter:  83  20:18:26   -8.788138     4.4e-02
iter:  84  20:18:40   -8.788069     6.3e-02
iter:  85  20:18:55   -8.788131     1.7e-02
iter:  86  20:19:10   -8.788155     1.6e-02
iter:  87  20:19:27   -8.788113     1.0e-01
iter:  88  20:19:42   -8.788138     8.1e-03
iter:  89  20:19:56   -8.788149     1.0e-02
iter:  90  20:20:12   -8.788097     2.0e-01
iter:  91  20:20:27   -8.788153     2.5e-02
iter:  92  20:20:43   -8.788173     4.5e-03
iter:  93  20:20:58   -8.788171     8.0e-03
iter:  94  20:21:13   -8.788118     2.1e-01
iter:  95  20:21:29   -8.788175     1.8e-02
iter:  96  20:21:45   -8.788182     5.2e-03
iter:  97  20:22:01   -8.788179     1.4e-02
iter:  98  20:22:17   -8.788179     3.5e-02
iter:  99  20:22:33   -8.788162     3.3e-02
iter: 100  20:22:49   -8.788181     3.7e-03

LUMO did not converged after 100 iterations

Converged after 181 iterations.

Dipole moment: (0.000000, -0.000000, -0.000004) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.016519)
   1 C  ( 0.000000,  0.000000, -0.016519)
   2 H  ( 0.000000,  0.000000,  0.000473)
   3 H  ( 0.000000,  0.000000,  0.000473)
   4 H  ( 0.000000,  0.000000,  0.000473)
   5 H  ( 0.000000,  0.000000,  0.000473)

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

Kinetic:        +38.739018
Potential:      -37.600933
External:        +0.000000
XC:             -27.571183
Entropy (-ST):   +0.000000
Local:           +0.087006
SIC:             +0.000000
--------------------------
Free energy:    -26.346091
Extrapolated:   -26.346091

Spin contamination: 0.371485 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -19.57843    1.00000    -19.92928    1.00000
    1    -14.64515    1.00000    -14.50395    1.00000
    2    -12.05286    1.00000    -12.09169    1.00000
    3    -10.75323    1.00000    -10.80649    1.00000
    4     -8.94289    1.00000     -8.89731    1.00000
    5     -1.73144    1.00000     -7.77992    1.00000
    6     -7.29166    0.00000     -1.49828    0.00000
    7     -0.61074    0.00000     -0.37401    0.00000
    8     -0.18202    0.00000      0.09660    0.00000
    9     -0.04648    0.00000      0.12777    0.00000
   10      0.03801    0.00000      0.32866    0.00000
   11      0.43059    0.00000      0.52924    0.00000
   12      0.48375    0.00000      0.61977    0.00000
   13      0.50683    0.00000      0.68161    0.00000
   14      0.56388    0.00000      0.69694    0.00000
   15      0.62730    0.00000      0.74344    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.841     1.841   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                24.618     0.055   0.0% |
 Atomic:                                     0.022     0.021   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.647     0.647   0.0% |
 Hartree integrate/restrict:                 0.833     0.833   0.0% |
 Poisson:                                    4.389     0.199   0.0% |
  Communicate from 1D:                       0.679     0.679   0.0% |
  Communicate from 2D:                       0.595     0.595   0.0% |
  Communicate to 1D:                         0.666     0.666   0.0% |
  Communicate to 2D:                         0.835     0.835   0.0% |
  FFT 1D:                                    0.564     0.564   0.0% |
  FFT 2D:                                    0.852     0.852   0.0% |
 XC 3D grid:                                18.550    18.550   0.1% |
 vbar:                                       0.122     0.122   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                               27121.597    26.318   0.1% |
 Apply hamiltonian:                         11.291    11.291   0.0% |
 Density:                                    0.789     0.000   0.0% |
  Atomic density matrices:                   0.106     0.106   0.0% |
  Mix:                                       0.543     0.543   0.0% |
  Multipole moments:                         0.027     0.027   0.0% |
  Pseudo density:                            0.112     0.112   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               27055.969   277.227   1.0% |
  Apply hamiltonian:                         9.827     9.827   0.0% |
  Density:                                   2.556     0.000   0.0% |
   Atomic density matrices:                  0.128     0.128   0.0% |
   Mix:                                      1.997     1.997   0.0% |
   Multipole moments:                        0.104     0.104   0.0% |
   Pseudo density:                           0.327     0.327   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                   5932.054  5932.054  21.8% |--------|
  Hamiltonian:                              39.322     0.052   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:                              0.952     0.952   0.0% |
   Hartree integrate/restrict:               1.148     1.148   0.0% |
   New Kinetic Energy:                       3.954     3.954   0.0% |
   Poisson:                                  6.811     0.235   0.0% |
    Communicate from 1D:                     1.150     1.150   0.0% |
    Communicate from 2D:                     1.037     1.037   0.0% |
    Communicate to 1D:                       0.984     0.984   0.0% |
    Communicate to 2D:                       1.189     1.189   0.0% |
    FFT 1D:                                  0.938     0.938   0.0% |
    FFT 2D:                                  1.277     1.277   0.0% |
   XC 3D grid:                              26.256    26.256   0.1% |
   vbar:                                     0.147     0.147   0.0% |
  Inner loop:                            20488.460   224.201   0.8% |
   Energy and gradients:                  1497.449    12.505   0.0% |
    Unitary gradients:                      76.952    76.952   0.3% |
    e/g grid calculations:                1407.991    37.692   0.1% |
     Apply hamiltonian:                   1370.299  1370.299   5.0% |-|
   Partial Hessian diagonalization:      13041.781     1.109   0.0% |
    FD Hessian vector product:           13030.208   161.949   0.6% |
     Energy and gradients:                2638.901    21.810   0.1% |
      Unitary gradients:                   136.635   136.635   0.5% |
      e/g grid calculations:              2480.457    66.973   0.2% |
       Apply hamiltonian:                 2413.484  2413.484   8.9% |---|
     Unitary matrix:                         1.095     1.095   0.0% |
     Update Kohn-Sham energy:            10228.263     2.385   0.0% |
      Density:                             592.132     0.069   0.0% |
       Atomic density matrices:             63.677    63.677   0.2% |
       Mix:                                427.756   427.756   1.6% ||
       Multipole moments:                   26.015    26.015   0.1% |
       Pseudo density:                      74.615    74.516   0.3% |
        Symmetrize density:                  0.100     0.100   0.0% |
      Hamiltonian:                        9633.746     8.747   0.0% |
       Atomic:                               0.630     0.626   0.0% |
        XC Correction:                       0.004     0.004   0.0% |
       Calculate atomic Hamiltonians:        1.570     1.570   0.0% |
       Communicate:                        220.265   220.265   0.8% |
       Hartree integrate/restrict:         306.476   306.476   1.1% |
       New Kinetic Energy:                 962.401   962.401   3.5% ||
       Poisson:                           1523.189    60.415   0.2% |
        Communicate from 1D:               241.982   241.982   0.9% |
        Communicate from 2D:               223.377   223.377   0.8% |
        Communicate to 1D:                 207.110   207.110   0.8% |
        Communicate to 2D:                 264.741   264.741   1.0% |
        FFT 1D:                            214.528   214.528   0.8% |
        FFT 2D:                            311.036   311.036   1.1% |
       XC 3D grid:                        6581.431  6581.431  24.2% |---------|
       vbar:                                29.037    29.037   0.1% |
    Initial Krylov subspace:                10.011     9.943   0.0% |
     Modified Gram-Schmidt:                  0.067     0.067   0.0% |
    Krylov subspace augmentation:            0.169     0.026   0.0% |
     Modified Gram-Schmidt:                  0.129     0.129   0.0% |
     New directions:                         0.014     0.014   0.0% |
    Preconditioner calculation:              0.151     0.151   0.0% |
    Rayleigh matrix diagonalization:         0.092     0.092   0.0% |
    Rayleigh matrix formation:               0.013     0.013   0.0% |
    Residual calculation:                    0.015     0.015   0.0% |
    Ritz vector calculation:                 0.012     0.012   0.0% |
   Unitary matrix:                           0.557     0.557   0.0% |
   Update Kohn-Sham energy:               5724.472     1.129   0.0% |
    Density:                               329.375     0.038   0.0% |
     Atomic density matrices:               32.286    32.286   0.1% |
     Mix:                                  239.337   239.337   0.9% |
     Multipole moments:                     14.993    14.993   0.1% |
     Pseudo density:                        42.721    42.668   0.2% |
      Symmetrize density:                    0.052     0.052   0.0% |
    Hamiltonian:                          5393.968     5.124   0.0% |
     Atomic:                                 0.343     0.341   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.782     0.782   0.0% |
     Communicate:                          124.167   124.167   0.5% |
     Hartree integrate/restrict:           171.164   171.164   0.6% |
     New Kinetic Energy:                   540.651   540.651   2.0% ||
     Poisson:                              860.374    34.962   0.1% |
      Communicate from 1D:                 136.239   136.239   0.5% |
      Communicate from 2D:                 127.230   127.230   0.5% |
      Communicate to 1D:                   117.250   117.250   0.4% |
      Communicate to 2D:                   150.470   150.470   0.6% |
      FFT 1D:                              120.211   120.211   0.4% |
      FFT 2D:                              174.011   174.011   0.6% |
     XC 3D grid:                          3675.226  3675.226  13.5% |----|
     vbar:                                  16.137    16.137   0.1% |
  LUMO gradient:                           207.843    46.057   0.2% |
   Apply hamiltonian:                      161.787   161.787   0.6% |
  Orthonormalize:                           98.680     0.410   0.0% |
   Orthonormalize:                           0.438     0.000   0.0% |
    calc_s_matrix:                           0.086     0.086   0.0% |
    inverse-cholesky:                        0.137     0.137   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.214     0.214   0.0% |
   calc_s_matrix:                           22.391    22.391   0.1% |
   inverse-cholesky:                        32.045    32.045   0.1% |
   projections:                              0.728     0.728   0.0% |
   rotate_psi_s:                            42.667    42.667   0.2% |
 Hamiltonian:                               12.022     0.003   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:                               0.330     0.330   0.0% |
  Hartree integrate/restrict:                0.401     0.401   0.0% |
  New Kinetic Energy:                        1.153     1.153   0.0% |
  Poisson:                                   2.104     0.101   0.0% |
   Communicate from 1D:                      0.316     0.316   0.0% |
   Communicate from 2D:                      0.310     0.310   0.0% |
   Communicate to 1D:                        0.297     0.297   0.0% |
   Communicate to 2D:                        0.405     0.405   0.0% |
   FFT 1D:                                   0.286     0.286   0.0% |
   FFT 2D:                                   0.388     0.388   0.0% |
  XC 3D grid:                                7.976     7.976   0.0% |
  vbar:                                      0.054     0.054   0.0% |
 Inner loop:                                14.839     0.669   0.0% |
  Energy and gradients:                      2.928     0.011   0.0% |
   Unitary gradients:                        0.102     0.102   0.0% |
   e/g grid calculations:                    2.815     0.051   0.0% |
    Apply hamiltonian:                       2.764     2.764   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                  11.242     0.001   0.0% |
   Density:                                  0.778     0.000   0.0% |
    Atomic density matrices:                 0.138     0.138   0.0% |
    Mix:                                     0.519     0.519   0.0% |
    Multipole moments:                       0.021     0.021   0.0% |
    Pseudo density:                          0.100     0.100   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             10.463     0.003   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:                             0.242     0.242   0.0% |
    Hartree integrate/restrict:              0.341     0.341   0.0% |
    New Kinetic Energy:                      1.329     1.329   0.0% |
    Poisson:                                 1.478     0.040   0.0% |
     Communicate from 1D:                    0.243     0.243   0.0% |
     Communicate from 2D:                    0.246     0.246   0.0% |
     Communicate to 1D:                      0.221     0.221   0.0% |
     Communicate to 2D:                      0.233     0.233   0.0% |
     FFT 1D:                                 0.208     0.208   0.0% |
     FFT 2D:                                 0.286     0.286   0.0% |
    XC 3D grid:                              7.040     7.040   0.0% |
    vbar:                                    0.030     0.030   0.0% |
 Orthonormalize:                             0.369     0.000   0.0% |
  Orthonormalize:                            0.369     0.000   0.0% |
   calc_s_matrix:                            0.095     0.095   0.0% |
   inverse-cholesky:                         0.100     0.100   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.172     0.172   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      33.809    33.809   0.1% |
-------------------------------------------------------------------
Total:                                             27181.867 100.0%

Memory usage: 2.38 GiB
Date: Mon Jul 17 20:23:12 2023
