
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
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User:   aes38@compute-30
Date:   Mon Jul 17 12:53:38 2023
Arch:   x86_64
Pid:    3007461
CWD:    /users/home/aes38/Rydberg/new/ethylene/pbe/fd/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,
                partial_diagonalizer: {'name': 'Davidson', 'logfile': 'davidson.txt', 'm': 30, 'cap_krylov': False, 'eps': 0.001, 'h': 0.001, 'sp_order': 3},
                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: 1977.82 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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 |            |                  H                             |  
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 |            |                HC                              |  
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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 13:35:56   -23.173584  +0.62       c   +0.0000
iter:   2 14:02:21   -23.873290  +0.17       c   +0.0000
iter:   3 14:28:56   -24.232794  -0.67       c   +0.0000
iter:   4 14:50:53   -24.258542  -0.92       c   +0.0000
iter:   5 15:16:49   -24.272643  -0.08       c   +0.0000
iter:   6 15:36:48   -24.115679  +1.54       c   +0.0000
iter:   7 16:30:23   -24.275649  +0.49       c   +0.0000
iter:   8 17:08:43   -24.288872  +0.23       c   +0.0000
iter:   9 17:55:22   -24.298142  -0.48       c   +0.0000
iter:  10 18:13:16   -24.300716  -1.49       c   +0.0000
iter:  11 18:47:27   -24.300268c -0.95       c   +0.0000
iter:  12 19:01:51   -24.301365c -1.41       c   +0.0000
iter:  13 19:32:07   -24.299933c -0.95       c   -0.0000
iter:  14 19:50:22   -24.301924c -1.91       c   -0.0000
iter:  15 20:24:01   -24.300096c -0.88       c   -0.0000
iter:  16 20:43:18   -24.302342c -2.12       c   +0.0000
iter:  17 21:02:44   -24.300003c -0.76       c   +0.0000
iter:  18 21:18:35   -24.302224c -1.91       c   +0.0000
iter:  19 21:43:08   -24.300263c -1.16       c   +0.0000
iter:  20 22:14:52   -24.302464c -2.28       c   +0.0000
iter:  21 22:35:15   -24.300004c -0.91       c   -0.0000
iter:  22 22:53:17   -24.302278c -2.02       c   -0.0000
iter:  23 23:19:35   -24.299713c -0.97       c   -0.0000
iter:  24 23:51:51   -24.302492c -2.27       c   -0.0000
iter:  25 00:16:41   -24.298743c -0.51       c   -0.0000
iter:  26 00:30:35   -24.302267c -1.99       c   -0.0000
iter:  27 00:58:18   -24.293849  +0.12       c   -0.0000
iter:  28 01:17:39   -24.302424  -1.88       c   -0.0000
iter:  29 01:42:32   -24.295161  +0.03       c   +0.0000
iter:  30 02:17:22   -24.302304  -1.64       c   +0.0000
iter:  31 02:40:33   -24.295399  -0.01       c   -0.0000
iter:  32 03:02:41   -24.302646  -2.17       c   -0.0000
iter:  33 03:22:52   -24.299589  -0.48       c   +0.0000
iter:  34 03:39:51   -24.302634c -2.23       c   -0.0000
iter:  35 03:57:29   -24.298900c -0.35       c   -0.0000
iter:  36 04:13:31   -24.302731c -2.35       c   -0.0000
iter:  37 04:39:10   -24.299773c -0.52       c   -0.0000
iter:  38 04:55:47   -24.302653c -2.25       c   -0.0000
iter:  39 05:22:11   -24.297361c -0.11       c   -0.0000
iter:  40 05:40:35   -24.302672c -2.00       c   -0.0000
iter:  41 06:11:12   -24.296528  -0.04       c   -0.0000
iter:  42 06:27:44   -24.302529  -1.79       c   -0.0000
iter:  43 06:49:08   -24.293378  +0.19       c   -0.0000
iter:  44 07:07:23   -24.302557  -1.40       c   -0.0000
iter:  45 07:26:36   -24.295528  +0.03       c   -0.0000
iter:  46 07:43:36   -24.302666  -1.85       c   -0.0000
iter:  47 08:08:34   -24.297424  -0.09       c   -0.0000
iter:  48 08:28:26   -24.302794c -1.80       c   -0.0000
iter:  49 08:54:18   -24.296409  +0.03       c   -0.0000
iter:  50 09:14:17   -24.302667  -1.64       c   -0.0000
iter:  51 09:43:28   -24.294691  +0.14       c   -0.0000
iter:  52 10:03:37   -24.302738  -1.60       c   -0.0000
iter:  53 10:29:12   -24.297110  -0.05       c   -0.0000
iter:  54 10:49:58   -24.302825c -1.78       c   -0.0000
iter:  55 11:12:46   -24.298112c -0.15       c   -0.0000
iter:  56 11:34:29   -24.302885c -1.92       c   -0.0000
iter:  57 12:00:14   -24.297011c +0.03       c   -0.0000
iter:  58 12:31:39   -24.302837c -1.70       c   -0.0000
iter:  59 12:54:21   -24.297726c -0.06       c   -0.0000
iter:  60 13:13:42   -24.302929c -1.79       c   -0.0000
iter:  61 13:41:44   -24.298688c -0.17       c   -0.0000
iter:  62 13:59:11   -24.303016c -2.27       c   -0.0000
iter:  63 14:21:32   -24.301164c -0.58       c   -0.0000
iter:  64 14:40:31   -24.303114c -2.68       c   -0.0000
iter:  65 15:00:15   -24.302154c -0.90       c   -0.0000
iter:  66 15:19:08   -24.303146c -2.84       c   -0.0000
iter:  67 15:39:41   -24.302801c -1.45       c   -0.0000
iter:  68 16:15:50   -24.303191c -3.01       c   -0.0000
iter:  69 16:34:46   -24.303154c -2.87       c   +0.0000
iter:  70 16:48:03   -24.303209c -3.54       c   +0.0000
iter:  71 17:04:21   -24.303211c -3.50       c   +0.0000
iter:  72 17:04:53   -24.303220c -3.50       c   +0.0000
iter:  73 17:34:59   -24.289474  -0.01       c   +0.0000
iter:  74 17:54:02   -24.302853  -1.70       c   +0.0000
iter:  75 18:16:41   -24.295494  +0.04       c   +0.0000
iter:  76 18:38:35   -24.302665  -1.43       c   +0.0000
iter:  77 19:05:22   -24.290449  +0.28       c   +0.0000
iter:  78 19:21:53   -24.302244  -1.21       c   +0.0000
iter:  79 19:49:03   -24.282872  +0.53       c   +0.0000
iter:  80 20:11:52   -24.301162  -0.48       c   +0.0000
iter:  81 20:34:11   -24.282957  +0.56       c   +0.0000
iter:  82 20:57:20   -24.302882  -1.50       c   +0.0000
iter:  83 21:21:29   -24.300439  -0.46       c   +0.0000
iter:  84 21:44:26   -24.303183c -2.39       c   +0.0000
iter:  85 22:10:25   -24.302184c -0.77       c   +0.0000
iter:  86 22:31:28   -24.303260c -3.23       c   +0.0000
iter:  87 23:22:15   -24.303224c -2.29       c   +0.0000
iter:  88 23:40:24   -24.303292c -3.36       c   +0.0000
iter:  89 23:40:56   -24.303296c -3.29       c   +0.0000
iter:  90 00:04:31   -24.302508c -0.71       c   +0.0000
iter:  91 00:22:10   -24.303155c -1.18       c   +0.0000
iter:  92 00:48:56   -24.303217c -1.91       c   +0.0000
iter:  93 01:07:16   -24.303546c -2.54       c   +0.0000
iter:  94 01:42:16   -24.302684c -0.76       c   +0.0000
iter:  95 01:58:01   -24.303409c -1.25       c   +0.0000
