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

User:   aes38@compute-61
Date:   Fri Jul 14 01:00:06 2023
Arch:   x86_64
Pid:    2789618
CWD:    /users/home/aes38/Rydberg/new/water/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

  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: -2065.832626  # 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: 401.01 MiB
  Calculator: 348.86 MiB
    Density: 96.20 MiB
      Arrays: 74.89 MiB
      Localized functions: 0.36 MiB
      Mixer: 20.95 MiB
    Hamiltonian: 55.67 MiB
      Arrays: 55.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 196.98 MiB
      Arrays psit_nG: 117.33 MiB
      Eigensolver: 79.62 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

Number of atoms: 3
Number of atomic orbitals: 6
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Initializing position-dependent things.

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

             .------------------------------------------------.  
            /|                                                |  
           / |                                                |  
          /  |                                                |  
         /   |                                                |  
        /    |                                                |  
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      /      |                                                |  
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 *           |                                                |  
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 |           |                 OH                             |  
 |           |                 H                              |  
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 |           .------------------------------------------------.  
 |          /                                                /   
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 *------------------------------------------------*              

Positions:
   0 O     10.000000   10.000000   10.293066    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.757136    9.706934    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.242864    9.706934    ( 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 01:00:56   -16.330444  +4.45           +0.0000
iter:   2 01:01:50   -14.869255  +3.37  -0.73    +0.0000
iter:   3 01:03:04   -14.554626  +2.77  -0.95    +0.0000
iter:   4 01:04:18   -14.530254  +2.14  -1.20    +0.0000
iter:   5 01:05:20   -14.513458  +2.10  -1.29    +0.0000
iter:   6 01:06:29   -14.506305  +1.64  -2.05    +0.0000
iter:   7 01:07:39   -14.506719  +1.49  -2.55    +0.0000
iter:   8 01:08:50   -14.506674c +1.17  -2.66    +0.0000
iter:   9 01:10:07   -14.506758c +0.93  -2.81    +0.0000
iter:  10 01:11:24   -14.506670c +0.80  -2.92    +0.0000
iter:  11 01:12:42   -14.506662c +0.59  -3.16    -0.0000
iter:  12 01:13:52   -14.506662c +0.53  -3.43    -0.0000
iter:  13 01:15:02   -14.506662c +0.37  -3.75    -0.0000
iter:  14 01:16:01   -14.506662c +0.44  -4.07c   -0.0000
iter:  15 01:17:16   -14.506662c +0.36  -4.30c   +0.0000
iter:  16 01:18:10   -14.506662c +0.47  -4.57c   +0.0000
iter:  17 01:19:18   -14.506662c +0.06  -4.88c   +0.0000
iter:  18 01:20:23   -14.506662c -0.09  -5.59c   -0.0000
iter:  19 01:21:26   -14.506662c -0.17  -5.69c   +0.0000
iter:  20 01:22:26   -14.506662c -0.27  -5.91c   +0.0000
iter:  21 01:23:34   -14.506662c -0.30  -6.04c   +0.0000
iter:  22 01:24:34   -14.506662c -0.41  -5.73c   +0.0000
iter:  23 01:25:30   -14.506662c -0.47  -6.34c   +0.0000
iter:  24 01:26:29   -14.506662c -0.61  -6.28c   +0.0000
iter:  25 01:27:27   -14.506662c -0.61  -6.39c   -0.0000
iter:  26 01:28:30   -14.506662c -0.76  -6.11c   -0.0000
iter:  27 01:29:25   -14.506662c -0.75  -6.25c   -0.0000
iter:  28 01:30:21   -14.506662c -0.90  -6.31c   -0.0000
iter:  29 01:31:19   -14.506662c -0.89  -7.31c   -0.0000
iter:  30 01:32:20   -14.506662c -1.04  -7.46c   -0.0000
iter:  31 01:33:14   -14.506662c -1.03  -7.83c   -0.0000
iter:  32 01:34:08   -14.506662c -1.17  -8.51c   -0.0000
iter:  33 01:35:05   -14.506662c -1.16  -8.66c   -0.0000
iter:  34 01:36:02   -14.506662c -1.30  -9.10c   -0.0000
iter:  35 01:36:57   -14.506662c -1.30  -9.21c   -0.0000
iter:  36 01:37:52   -14.506662c -1.43  -9.88c   -0.0000
iter:  37 01:38:50   -14.506662c -1.42  -9.76c   -0.0000
iter:  38 01:39:46   -14.506662c -1.52  -9.45c   -0.0000
iter:  39 01:40:45   -14.506662c -1.55  -9.76c   -0.0000
iter:  40 01:41:39   -14.506662c -1.68  -9.72c   -0.0000
iter:  41 01:42:33   -14.506662c -1.67  -9.52c   -0.0000
iter:  42 01:43:25   -14.506662c -1.80  -9.87c   -0.0000
iter:  43 01:44:15   -14.506662c -1.79  -10.16c   -0.0000
iter:  44 01:45:06   -14.506662c -1.92  -9.92c   +0.0000
iter:  45 01:45:55   -14.506662c -1.91  -9.58c   -0.0000
iter:  46 01:46:44   -14.506662c -2.03  -9.51c   -0.0000
iter:  47 01:47:33   -14.506662c -2.02  -9.39c   -0.0000
iter:  48 01:48:22   -14.506662c -2.14  -9.34c   -0.0000
iter:  49 01:49:10   -14.506662c -2.12  -9.29c   +0.0000
iter:  50 01:49:57   -14.506662c -2.24  -9.11c   +0.0000
iter:  51 01:50:38   -14.506662c -2.22  -9.37c   +0.0000
iter:  52 01:51:23   -14.506662c -2.35  -9.37c   -0.0000
iter:  53 01:51:59   -14.506662c -2.32  -10.34c   +0.0000
iter:  54 01:52:38   -14.506662c -2.45  -10.15c   +0.0000
iter:  55 01:53:15   -14.506662c -2.41  -9.76c   +0.0000
iter:  56 01:53:52   -14.506662c -2.54  -11.17c   +0.0000
iter:  57 01:54:28   -14.506662c -2.50  -10.37c   +0.0000
iter:  58 01:55:06   -14.506662c -2.62  -10.00c   -0.0000
iter:  59 01:55:43   -14.506662c -2.57  -9.96c   +0.0000
iter:  60 01:56:20   -14.506662c -2.70  -9.99c   -0.0000
iter:  61 01:56:59   -14.506662c -2.65  -9.53c   -0.0000
iter:  62 01:57:33   -14.506662c -2.77  -9.66c   -0.0000
iter:  63 01:58:10   -14.506662c -2.71  -9.74c   +0.0000
iter:  64 01:58:46   -14.506662c -2.84  -9.99c   +0.0000
iter:  65 01:59:22   -14.506662c -2.77  -10.49c   +0.0000
iter:  66 01:59:58   -14.506662c -2.89  -11.77c   +0.0000
iter:  67 02:00:33   -14.506662c -2.82  -10.69c   +0.0000
iter:  68 02:01:07   -14.506662c -2.94  -10.30c   -0.0000
iter:  69 02:01:42   -14.506662c -2.87  -10.28c   -0.0000
iter:  70 02:02:15   -14.506662c -2.99  -10.07c   -0.0000
iter:  71 02:02:51   -14.506662c -2.91  -9.91c   -0.0000
iter:  72 02:03:28   -14.506662c -3.03  -9.99c   -0.0000
iter:  73 02:04:03   -14.506662c -2.94  -9.90c   -0.0000
iter:  74 02:04:39   -14.506662c -3.07  -9.99c   -0.0000
iter:  75 02:05:14   -14.506662c -2.97  -9.98c   -0.0000
iter:  76 02:05:50   -14.506662c -3.10  -9.90c   -0.0000
iter:  77 02:06:26   -14.506662c -3.00  -9.49c   -0.0000
iter:  78 02:07:01   -14.506662c -3.13  -10.79c   -0.0000
iter:  79 02:07:37   -14.506662c -3.03  -11.19c   -0.0000
iter:  80 02:08:14   -14.506662c -3.15  -10.58c   -0.0000
iter:  81 02:08:48   -14.506662c -3.05  -10.63c   -0.0000
iter:  82 02:09:23   -14.506662c -3.18  -10.53c   -0.0000
iter:  83 02:10:00   -14.506662c -3.07  -10.54c   -0.0000
iter:  84 02:10:36   -14.506662c -3.20  -10.51c   -0.0000
iter:  85 02:11:12   -14.506662c -3.09  -9.01c   -0.0000
iter:  86 02:11:44   -14.506662c -3.22  -10.31c   -0.0000
iter:  87 02:12:17   -14.506662c -3.11  -9.77c   -0.0000
iter:  88 02:12:50   -14.506662c -3.24  -11.50c   -0.0000
iter:  89 02:13:22   -14.506662c -3.13  -10.02c   -0.0000
iter:  90 02:13:54   -14.506662c -3.26  -11.32c   -0.0000
iter:  91 02:14:28   -14.506662c -3.15  -11.04c   -0.0000
iter:  92 02:15:01   -14.506662c -3.27  -10.79c   -0.0000
iter:  93 02:15:34   -14.506662c -3.16  -10.47c   -0.0000
iter:  94 02:16:07   -14.506662c -3.29  -10.38c   -0.0000
iter:  95 02:16:40   -14.506662c -3.18  -10.26c   -0.0000
iter:  96 02:17:12   -14.506662c -3.31  -10.16c   -0.0000
iter:  97 02:17:45   -14.506662c -3.19  -10.17c   -0.0000
iter:  98 02:18:18   -14.506662c -3.32  -10.10c   -0.0000
iter:  99 02:18:51   -14.506662c -3.21  -10.09c   -0.0000
iter: 100 02:19:24   -14.506662c -3.34  -10.09c   -0.0000
iter: 101 02:19:56   -14.506662c -3.23  -9.36c   -0.0000
iter: 102 02:20:27   -14.506662c -3.35  -9.85c   -0.0000
iter: 103 02:21:01   -14.506662c -3.24  -10.21c   +0.0000
iter: 104 02:21:33   -14.506662c -3.37  -11.42c   -0.0000
iter: 105 02:22:06   -14.506662c -3.25  -11.02c   -0.0000
iter: 106 02:22:39   -14.506662c -3.38  -11.06c   -0.0000
iter: 107 02:23:12   -14.506662c -3.27  -10.23c   -0.0000
iter: 108 02:23:45   -14.506662c -3.40  -10.64c   -0.0000
iter: 109 02:24:17   -14.506662c -3.28  -11.25c   -0.0000
iter: 110 02:24:51   -14.506662c -3.41  -10.91c   -0.0000
iter: 111 02:25:25   -14.506662c -3.30  -10.62c   -0.0000
iter: 112 02:25:57   -14.506662c -3.43  -10.90c   -0.0000
iter: 113 02:26:30   -14.506662c -3.31  -10.42c   -0.0000
iter: 114 02:27:03   -14.506662c -3.44  -11.92c   -0.0000
