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

User:   aes38@compute-61
Date:   Fri Jul 14 01:00:06 2023
Arch:   x86_64
Pid:    2789600
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/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:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # Using partial waves for O as LCAO basis

  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: -3093.460741  # 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: 402.62 MiB
  Calculator: 374.21 MiB
    Density: 96.37 MiB
      Arrays: 74.89 MiB
      Localized functions: 0.53 MiB
      Mixer: 20.95 MiB
    Hamiltonian: 55.68 MiB
      Arrays: 55.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.04 MiB
    Wavefunctions: 222.15 MiB
      Arrays psit_nG: 134.09 MiB
      Eigensolver: 88.00 MiB
      Projections: 0.00 MiB
      Projectors: 0.05 MiB

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

Number of atoms: 4
Number of atomic orbitals: 10
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:
  10 bands from LCAO basis set
  6 bands from random numbers

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

Positions:
   0 O     10.000000   10.000000   10.899627    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.000000    9.687627    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.948993    9.100373    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000    9.051007    9.100373    ( 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 01:01:12   -23.992720  +4.16           +0.0000
iter:   2 01:02:15   -23.062751  +3.07  -0.74    -0.0000
iter:   3 01:03:39   -22.594209  +2.48  -0.92    -0.0000
iter:   4 01:05:04   -22.504191  +1.86  -1.17    -0.0000
iter:   5 01:06:23   -22.481289  +1.75  -1.58    -0.0000
iter:   6 01:07:42   -22.479626  +1.36  -2.23    -0.0000
iter:   7 01:09:05   -22.479674c +1.21  -2.72    -0.0000
iter:   8 01:10:29   -22.479672c +0.90  -2.82    -0.0000
iter:   9 01:11:52   -22.479650c +0.66  -3.17    -0.0000
iter:  10 01:13:13   -22.479649c +0.50  -3.64    -0.0000
iter:  11 01:14:30   -22.479648c +0.32  -3.86    +0.0000
iter:  12 01:15:50   -22.479648c +0.20  -4.00c   +0.0000
iter:  13 01:17:16   -22.479648c +0.02  -4.20c   +0.0000
iter:  14 01:18:38   -22.479648c -0.06  -4.45c   +0.0000
iter:  15 01:19:50   -22.479648c -0.15  -4.73c   +0.0000
iter:  16 01:20:55   -22.479648c -0.16  -5.13c   +0.0000
iter:  17 01:22:01   -22.479648c -0.43  -5.49c   +0.0000
iter:  18 01:23:06   -22.479648c -0.38  -5.90c   +0.0000
iter:  19 01:24:07   -22.479648c -0.65  -6.05c   +0.0000
iter:  20 01:25:10   -22.479648c -0.55  -6.24c   +0.0000
iter:  21 01:26:05   -22.479648c -0.80  -6.61c   +0.0000
iter:  22 01:27:07   -22.479648c -0.69  -7.12c   +0.0000
iter:  23 01:28:06   -22.479648c -0.93  -7.59c   +0.0000
iter:  24 01:29:05   -22.479648c -0.83  -8.05c   +0.0000
iter:  25 01:30:05   -22.479648c -1.06  -8.34c   +0.0000
iter:  26 01:31:04   -22.479648c -0.96  -8.60c   +0.0000
iter:  27 01:32:00   -22.479648c -1.19  -8.77c   +0.0000
iter:  28 01:33:00   -22.479648c -1.09  -8.97c   +0.0000
iter:  29 01:33:56   -22.479648c -1.31  -9.18c   +0.0000
iter:  30 01:34:52   -22.479648c -1.21  -9.50c   +0.0000
iter:  31 01:35:47   -22.479648c -1.43  -9.76c   +0.0000
iter:  32 01:36:39   -22.479648c -1.34  -9.81c   +0.0000
iter:  33 01:37:34   -22.479648c -1.55  -9.89c   +0.0000
iter:  34 01:38:28   -22.479648c -1.46  -10.02c   +0.0000
iter:  35 01:39:22   -22.479648c -1.67  -10.06c   +0.0000
iter:  36 01:40:16   -22.479648c -1.57  -10.06c   +0.0000
iter:  37 01:41:07   -22.479648c -1.79  -10.06c   +0.0000
iter:  38 01:41:58   -22.479648c -1.68  -9.81c   +0.0000
iter:  39 01:42:47   -22.479648c -1.90  -9.94c   +0.0000
iter:  40 01:43:33   -22.479648c -1.78  -10.05c   +0.0000
iter:  41 01:44:18   -22.479648c -2.00  -10.24c   +0.0000
iter:  42 01:45:02   -22.479648c -1.88  -9.94c   +0.0000
iter:  43 01:45:46   -22.479648c -2.11  -9.95c   +0.0000
iter:  44 01:46:29   -22.479648c -1.98  -10.00c   +0.0000
iter:  45 01:47:13   -22.479648c -2.21  -10.34c   +0.0000
iter:  46 01:47:57   -22.479648c -2.07  -10.33c   +0.0000
iter:  47 01:48:39   -22.479648c -2.30  -10.11c   +0.0000
iter:  48 01:49:22   -22.479648c -2.15  -10.78c   +0.0000
iter:  49 01:50:05   -22.479648c -2.39  -11.06c   +0.0000
iter:  50 01:50:48   -22.479648c -2.23  -10.61c   +0.0000
iter:  51 01:51:29   -22.479648c -2.47  -11.10c   +0.0000
iter:  52 01:52:12   -22.479648c -2.30  -10.57c   +0.0000
iter:  53 01:52:54   -22.479648c -2.55  -10.46c   +0.0000
iter:  54 01:53:34   -22.479648c -2.37  -10.25c   +0.0000
iter:  55 01:54:14   -22.479648c -2.62  -10.21c   +0.0000
iter:  56 01:54:52   -22.479648c -2.43  -10.07c   +0.0000
iter:  57 01:55:29   -22.479648c -2.69  -10.10c   +0.0000
iter:  58 01:56:07   -22.479648c -2.49  -10.07c   +0.0000
iter:  59 01:56:45   -22.479648c -2.76  -10.23c   +0.0000
iter:  60 01:57:24   -22.479648c -2.55  -10.01c   +0.0000
iter:  61 01:58:02   -22.479648c -2.82  -9.90c   +0.0000
iter:  62 01:58:41   -22.479648c -2.60  -10.13c   +0.0000
iter:  63 01:59:19   -22.479648c -2.88  -10.09c   +0.0000
iter:  64 01:59:56   -22.479648c -2.65  -10.50c   +0.0000
iter:  65 02:00:33   -22.479648c -2.93  -10.62c   +0.0000
iter:  66 02:01:10   -22.479648c -2.70  -11.05c   +0.0000
iter:  67 02:01:46   -22.479648c -2.98  -11.27c   +0.0000
iter:  68 02:02:25   -22.479648c -2.74  -10.76c   +0.0000
iter:  69 02:03:02   -22.479648c -3.03  -10.70c   +0.0000
iter:  70 02:03:40   -22.479648c -2.79  -10.43c   +0.0000
iter:  71 02:04:17   -22.479648c -3.07  -10.40c   +0.0000
iter:  72 02:04:54   -22.479648c -2.83  -10.28c   +0.0000
iter:  73 02:05:31   -22.479648c -3.12  -10.21c   +0.0000
iter:  74 02:06:08   -22.479648c -2.87  -10.14c   +0.0000
iter:  75 02:06:45   -22.479648c -3.16  -10.11c   +0.0000
iter:  76 02:07:22   -22.479648c -2.91  -10.17c   +0.0000
iter:  77 02:07:58   -22.479648c -3.20  -10.18c   +0.0000
iter:  78 02:08:36   -22.479648c -2.95  -10.30c   +0.0000
iter:  79 02:09:13   -22.479648c -3.24  -9.95c   +0.0000
iter:  80 02:09:50   -22.479648c -2.98  -10.42c   +0.0000
iter:  81 02:10:29   -22.479648c -3.28  -11.17c   +0.0000
iter:  82 02:11:07   -22.479648c -3.02  -10.97c   +0.0000
iter:  83 02:11:45   -22.479648c -3.31  -10.64c   +0.0000
iter:  84 02:12:21   -22.479648c -3.06  -11.74c   +0.0000
iter:  85 02:12:58   -22.479648c -3.35  -11.85c   +0.0000
iter:  86 02:13:35   -22.479648c -3.09  -10.94c   +0.0000
iter:  87 02:14:12   -22.479648c -3.38  -10.83c   +0.0000
iter:  88 02:14:50   -22.479648c -3.13  -10.61c   +0.0000
iter:  89 02:15:27   -22.479648c -3.42  -10.56c   +0.0000
iter:  90 02:16:04   -22.479648c -3.16  -10.43c   +0.0000
iter:  91 02:16:39   -22.479648c -3.45  -10.40c   +0.0000
iter:  92 02:17:14   -22.479648c -3.20  -10.30c   +0.0000
iter:  93 02:17:48   -22.479648c -3.49  -10.28c   +0.0000
iter:  94 02:18:21   -22.479648c -3.23  -10.24c   +0.0000
iter:  95 02:18:55   -22.479648c -3.52  -10.08c   +0.0000
iter:  96 02:19:26   -22.479648c -3.26  -10.47c   +0.0000
iter:  97 02:19:55   -22.479648c -3.55  -11.22c   +0.0000
iter:  98 02:20:26   -22.479648c -3.30  -10.96c   +0.0000
iter:  99 02:20:59   -22.479648c -3.59  -10.70c   +0.0000
iter: 100 02:21:31   -22.479648c -3.33  -11.29c   +0.0000
iter: 101 02:22:02   -22.479648c -3.62  -11.40c   +0.0000
iter: 102 02:22:33   -22.479648c -3.37  -10.73c   +0.0000
iter: 103 02:23:04   -22.479648c -3.65  -10.69c   +0.0000
iter: 104 02:23:36   -22.479648c -3.40  -10.79c   +0.0000
iter: 105 02:24:07   -22.479648c -3.68  -10.66c   +0.0000
iter: 106 02:24:39   -22.479648c -3.43  -10.21c   +0.0000
iter: 107 02:25:11   -22.479648c -3.72  -11.03c   +0.0000
iter: 108 02:25:43   -22.479648c -3.46  -11.29c   +0.0000
iter: 109 02:26:15   -22.479648c -3.75  -11.43c   +0.0000
iter: 110 02:26:46   -22.479648c -3.50  -12.33c   +0.0000
