
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
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User:   aes38@compute-61
Date:   Fri Jul 14 01:00:06 2023
Arch:   x86_64
Pid:    2789622
CWD:    /users/home/aes38/Rydberg/new/ethylene/pbe/fd/newnewtest
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (c12862fe6a)
_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:
  convergence: {bands: all}
  eigensolver: cg
  h: 0.15
  maxiter: 1000
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

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.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   CG(niter=4, rtol=3.0e-01) 

Densities:
  Coarse grid: 132*132*132 grid
  Fine grid: 264*264*264 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: pulay
  Linear mixing parameter: 0.25
  old densities: 3
  Damping of long wavelength oscillations: 1  # (no daming) 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*264*264 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 403.82 MiB
  Calculator: 374.32 MiB
    Density: 96.47 MiB
      Arrays: 74.89 MiB
      Localized functions: 0.63 MiB
      Mixer: 20.95 MiB
    Hamiltonian: 55.69 MiB
      Arrays: 55.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.05 MiB
    Wavefunctions: 222.15 MiB
      Arrays psit_nG: 134.09 MiB
      Eigensolver: 88.00 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: all

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  12 bands from LCAO basis set
  4 bands from random numbers

             .------------------------------------------------.  
            /|                                                |  
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 |           |                  H                             |  
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 |           |                 H                              |  
 |           |                 CH                             |  
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 |           |                 H                              |  
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 |           .------------------------------------------------.  
 |          /                                                /   
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 *------------------------------------------------*              

Positions:
   0 C     10.000000   10.000000   10.664500    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.000000    9.335500    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.923542   11.228232    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000    9.076458   11.228232    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   10.923542    8.771768    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000    9.076458    8.771768    ( 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   20.000000    0.000000   132     0.1515
  3. axis:    no     0.000000    0.000000   20.000000   132     0.1515

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1515

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 01:01:21   -35.355044  +3.98           +0.0000
iter:   2 01:02:29   -33.340599  +2.93  -0.60    +0.0000
iter:   3 01:03:51   -32.614406  +2.46  -0.76    +0.0000
iter:   4 01:05:13   -32.379266  +1.81  -0.96    +0.0000
iter:   5 01:06:40   -32.027956  +1.60  -1.05    +0.0000
iter:   6 01:07:58   -31.985068  +1.23  -1.50    +0.0000
iter:   7 01:09:24   -31.981536  +1.07  -2.01    +0.0000
iter:   8 01:10:45   -31.982112c +0.83  -2.30    +0.0000
iter:   9 01:12:04   -31.982127c +0.71  -2.52    +0.0000
iter:  10 01:13:29   -31.982118c +0.51  -2.88    +0.0000
iter:  11 01:14:51   -31.982108c +0.44  -3.30    +0.0000
iter:  12 01:16:11   -31.982106c +0.25  -3.51    +0.0000
iter:  13 01:17:33   -31.982105c +0.25  -3.97    +0.0000
iter:  14 01:18:45   -31.982106c +0.06  -4.17c   +0.0000
iter:  15 01:19:45   -31.982106c +0.27  -4.45c   +0.0000
iter:  16 01:20:56   -31.982106c +0.03  -4.76c   +0.0000
iter:  17 01:21:58   -31.982106c +0.48  -4.98c   +0.0000
iter:  18 01:22:46   -31.982106c +0.16  -5.31c   +0.0000
iter:  19 01:23:48   -31.982106c -0.06  -5.52c   -0.0000
iter:  20 01:24:42   -31.982106c +0.06  -5.69c   +0.0000
iter:  21 01:25:37   -31.982106c +0.18  -6.02c   +0.0000
iter:  22 01:26:26   -31.982106c -0.36  -6.33c   +0.0000
iter:  23 01:27:29   -31.982106c -0.61  -6.56c   +0.0000
iter:  24 01:28:30   -31.982106c -0.19  -7.45c   +0.0000
iter:  25 01:29:29   -31.982106c -0.82  -7.58c   +0.0000
iter:  26 01:30:29   -31.982106c -0.79  -8.47c   +0.0000
iter:  27 01:31:32   -31.982106c -1.06  -8.63c   +0.0000
iter:  28 01:32:32   -31.982106c -0.96  -8.74c   +0.0000
iter:  29 01:33:32   -31.982106c -1.24  -9.20c   +0.0000
iter:  30 01:34:33   -31.982106c -1.10  -9.25c   +0.0000
iter:  31 01:35:30   -31.982106c -1.39  -9.87c   +0.0000
iter:  32 01:36:32   -31.982106c -1.23  -9.87c   +0.0000
iter:  33 01:37:28   -31.982106c -1.52  -9.80c   +0.0000
iter:  34 01:38:22   -31.982106c -1.28  -9.64c   +0.0000
iter:  35 01:39:16   -31.982106c -1.57  -9.42c   +0.0000
iter:  36 01:40:05   -31.982106c -1.25  -9.46c   +0.0000
iter:  37 01:40:54   -31.982106c -1.73  -9.32c   +0.0000
iter:  38 01:41:42   -31.982106c -1.54  -9.39c   +0.0000
iter:  39 01:42:28   -31.982106c -1.83  -9.52c   +0.0000
iter:  40 01:43:16   -31.982106c -1.63  -10.05c   +0.0000
iter:  41 01:44:05   -31.982106c -1.91  -10.10c   +0.0000
iter:  42 01:44:55   -31.982106c -1.72  -10.21c   +0.0000
iter:  43 01:45:42   -31.982106c -2.00  -10.78c   +0.0000
iter:  44 01:46:26   -31.982106c -1.80  -10.49c   +0.0000
iter:  45 01:47:09   -31.982106c -2.07  -10.33c   +0.0000
iter:  46 01:47:51   -31.982106c -1.88  -10.15c   +0.0000
iter:  47 01:48:37   -31.982106c -2.14  -10.02c   +0.0000
iter:  48 01:49:22   -31.982106c -1.96  -9.96c   +0.0000
iter:  49 01:50:07   -31.982106c -2.21  -9.86c   +0.0000
iter:  50 01:50:52   -31.982106c -2.03  -9.86c   +0.0000
iter:  51 01:51:37   -31.982106c -2.28  -9.88c   +0.0000
iter:  52 01:52:21   -31.982106c -2.10  -10.22c   +0.0000
iter:  53 01:53:07   -31.982106c -2.33  -10.51c   +0.0000
iter:  54 01:53:49   -31.982106c -2.16  -10.71c   +0.0000
iter:  55 01:54:31   -31.982106c -2.39  -10.92c   +0.0000
iter:  56 01:55:11   -31.982106c -2.22  -10.81c   +0.0000
iter:  57 01:55:48   -31.982106c -2.43  -10.75c   +0.0000
iter:  58 01:56:24   -31.982106c -2.27  -10.44c   +0.0000
iter:  59 01:57:02   -31.982106c -2.47  -10.45c   +0.0000
iter:  60 01:57:37   -31.982106c -2.29  -10.35c   +0.0000
iter:  61 01:58:14   -31.982106c -2.48  -10.17c   +0.0000
iter:  62 01:58:50   -31.982106c -2.18  -10.31c   +0.0000
iter:  63 01:59:28   -31.982106c -2.51  -10.36c   +0.0000
iter:  64 02:00:06   -31.982106c -2.38  -10.78c   +0.0000
iter:  65 02:00:42   -31.982106c -2.52  -10.74c   +0.0000
iter:  66 02:01:19   -31.982106c -2.40  -10.76c   +0.0000
iter:  67 02:01:57   -31.982106c -2.52  -11.37c   +0.0000
iter:  68 02:02:36   -31.982106c -2.40  -10.99c   +0.0000
iter:  69 02:03:12   -31.982106c -2.51  -10.75c   +0.0000
iter:  70 02:03:49   -31.982106c -2.40  -10.55c   +0.0000
iter:  71 02:04:27   -31.982106c -2.50  -10.43c   +0.0000
iter:  72 02:05:06   -31.982106c -2.39  -10.32c   +0.0000
iter:  73 02:05:44   -31.982106c -2.49  -10.24c   +0.0000
iter:  74 02:06:22   -31.982106c -2.37  -10.15c   +0.0000
iter:  75 02:07:01   -31.982106c -2.47  -10.13c   +0.0000
iter:  76 02:07:36   -31.982106c -2.01  -10.01c   +0.0000
iter:  77 02:08:15   -31.982106c -2.19  -10.14c   +0.0000
iter:  78 02:08:52   -31.982106c -1.30  -10.22c   +0.0000
iter:  79 02:09:31   -31.982106c -2.36  -10.29c   +0.0000
iter:  80 02:10:10   -31.982106c -2.31  -10.15c   +0.0000
iter:  81 02:10:45   -31.982106c -2.33  -10.76c   +0.0000
iter:  82 02:11:20   -31.982106c -1.83  -10.43c   +0.0000
iter:  83 02:11:56   -31.982106c -2.15  -10.34c   +0.0000
iter:  84 02:12:31   -31.982106c -1.09  -10.70c   +0.0000
iter:  85 02:13:08   -31.982106c -2.28  -10.17c   +0.0000
iter:  86 02:13:44   -31.982106c -1.76  -10.15c   +0.0000
iter:  87 02:14:21   -31.982106c -1.95  -10.15c   +0.0000
iter:  88 02:14:56   -31.982106c -1.24  -10.37c   +0.0000
iter:  89 02:15:33   -31.982106c -2.16  -10.02c   +0.0000
iter:  90 02:16:12   -31.982106c -2.01  -9.75c   +0.0000
iter:  91 02:16:55   -31.982106c -2.09  -10.44c   +0.0000
iter:  92 02:17:32   -31.982106c -1.98  -10.65c   +0.0000
iter:  93 02:18:08   -31.982106c -2.05  -10.97c   +0.0000
iter:  94 02:18:46   -31.982106c -1.94  -10.83c   +0.0000
iter:  95 02:19:23   -31.982106c -2.02  -11.04c   +0.0000
iter:  96 02:20:01   -31.982106c -1.91  -10.94c   +0.0000
iter:  97 02:20:38   -31.982106c -1.98  -10.59c   +0.0000
iter:  98 02:21:12   -31.982106c -1.87  -10.34c   +0.0000
iter:  99 02:21:48   -31.982106c -1.95  -10.21c   +0.0000
iter: 100 02:22:23   -31.982106c -1.84  -10.11c   +0.0000
iter: 101 02:22:57   -31.982106c -1.91  -10.00c   +0.0000
iter: 102 02:23:33   -31.982106c -1.82  -9.97c   +0.0000
iter: 103 02:24:09   -31.982106c -1.88  -9.83c   +0.0000
iter: 104 02:24:46   -31.982106c -1.79  -9.82c   +0.0000
iter: 105 02:25:23   -31.982106c -1.85  -9.86c   +0.0000
iter: 106 02:25:56   -31.982106c -1.56  -10.04c   +0.0000
iter: 107 02:26:31   -31.982106c -1.84  -10.38c   +0.0000
