
  ___ ___ ___ _ _ _  
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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:    2789610
CWD:    /users/home/aes38/Rydberg/new/ammonia/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:
  N:
    name: Nitrogen
    id: f7500608b86eaa90eef8b1d9a670dc53
    Z: 7.0
    valence: 5
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/N.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.18,
                           lmax: 2}
    cutoffs: {filter: 1.11,
              core: 0.96}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -18.583   0.603
      - 2p(3.00)    -7.089   0.529
      -  s           8.629   0.603
      -  p          20.123   0.529
      -  d           0.000   0.577
  
    # Using partial waves for N 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: -1519.191991  # 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: 401.54 MiB
  Calculator: 348.86 MiB
    Density: 96.21 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: 4
Number of atomic orbitals: 7
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:
  7 bands from LCAO basis set
  7 bands from random numbers

             .------------------------------------------------.  
            /|                                                |  
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 |           |                 NH                             |  
 |           |               H   H                            |  
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 *------------------------------------------------*              

Positions:
   0 N     10.000000    9.765618   10.190514    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.703147    9.809486    ( 0.0000,  0.0000,  0.0000)
   2 H     10.811924    9.296853    9.809486    ( 0.0000,  0.0000,  0.0000)
   3 H      9.188076    9.296853    9.809486    ( 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 01:01:05   -22.341347  +4.40           +0.0000
iter:   2 01:01:58   -20.295571  +3.31  -0.59    +0.0000
iter:   3 01:03:13   -19.751639  +2.74  -0.79    +0.0000
iter:   4 01:04:29   -19.729851  +2.10  -1.10    +0.0000
iter:   5 01:05:36   -19.624297  +2.03  -1.12    +0.0000
iter:   6 01:06:55   -19.610910  +1.57  -1.34    +0.0000
iter:   7 01:08:06   -19.606529  +1.50  -1.68    +0.0000
iter:   8 01:09:24   -19.606597  +1.16  -2.50    +0.0000
iter:   9 01:10:36   -19.606597c +0.86  -2.81    +0.0000
iter:  10 01:11:49   -19.606604c +0.78  -2.94    +0.0000
iter:  11 01:12:46   -19.606602c +0.85  -3.67    -0.0000
iter:  12 01:14:05   -19.606602c +0.89  -3.83    -0.0000
iter:  13 01:14:56   -19.606603c +1.16  -4.11c   -0.0000
iter:  14 01:16:04   -19.606603c +0.50  -4.55c   -0.0000
iter:  15 01:17:06   -19.606603c +0.18  -4.64c   -0.0000
iter:  16 01:17:58   -19.606603c +0.50  -4.98c   -0.0000
iter:  17 01:18:55   -19.606603c -0.04  -5.41c   -0.0000
iter:  18 01:19:54   -19.606603c -0.20  -5.54c   -0.0000
iter:  19 01:21:03   -19.606603c -0.41  -5.94c   -0.0000
iter:  20 01:22:07   -19.606603c -0.44  -6.04c   +0.0000
iter:  21 01:23:08   -19.606603c -0.59  -5.94c   -0.0000
iter:  22 01:24:11   -19.606603c -0.59  -6.43c   +0.0000
iter:  23 01:25:13   -19.606603c -0.73  -6.72c   +0.0000
iter:  24 01:26:16   -19.606603c -0.72  -6.94c   +0.0000
iter:  25 01:27:15   -19.606603c -0.85  -7.08c   +0.0000
iter:  26 01:28:14   -19.606603c -0.83  -7.26c   -0.0000
iter:  27 01:29:12   -19.606603c -0.94  -7.60c   -0.0000
iter:  28 01:30:08   -19.606603c -0.92  -7.85c   -0.0000
iter:  29 01:31:03   -19.606603c -1.01  -8.04c   -0.0000
iter:  30 01:32:02   -19.606603c -0.99  -8.18c   +0.0000
iter:  31 01:33:02   -19.606603c -1.06  -8.48c   +0.0000
iter:  32 01:33:57   -19.606603c -1.05  -8.61c   -0.0000
iter:  33 01:34:52   -19.606603c -1.11  -8.89c   +0.0000
iter:  34 01:35:45   -19.606603c -1.10  -9.18c   +0.0000
iter:  35 01:36:38   -19.606603c -1.14  -9.25c   +0.0000
iter:  36 01:37:32   -19.606603c -1.14  -9.44c   +0.0000
iter:  37 01:38:28   -19.606603c -1.17  -9.50c   +0.0000
iter:  38 01:39:21   -19.606603c -1.18  -9.55c   +0.0000
iter:  39 01:40:15   -19.606603c -1.19  -9.78c   +0.0000
iter:  40 01:41:07   -19.606603c -1.20  -9.84c   +0.0000
iter:  41 01:41:57   -19.606603c -1.21  -9.67c   +0.0000
iter:  42 01:42:47   -19.606603c -1.23  -9.41c   -0.0000
iter:  43 01:43:34   -19.606603c -1.23  -9.40c   +0.0000
iter:  44 01:44:21   -19.606603c -1.26  -9.32c   +0.0000
iter:  45 01:45:08   -19.606603c -1.26  -9.10c   +0.0000
iter:  46 01:45:51   -19.606603c -1.28  -9.44c   +0.0000
iter:  47 01:46:38   -19.606603c -1.28  -9.36c   -0.0000
iter:  48 01:47:23   -19.606603c -1.31  -9.55c   +0.0000
iter:  49 01:48:05   -19.606603c -1.31  -9.41c   -0.0000
iter:  50 01:48:50   -19.606603c -1.34  -9.55c   -0.0000
iter:  51 01:49:38   -19.606603c -1.34  -9.22c   -0.0000
iter:  52 01:50:23   -19.606603c -1.37  -9.55c   -0.0000
iter:  53 01:51:09   -19.606603c -1.37  -9.95c   -0.0000
iter:  54 01:51:50   -19.606603c -1.41  -10.18c   -0.0000
iter:  55 01:52:30   -19.606603c -1.40  -10.35c   -0.0000
iter:  56 01:53:12   -19.606603c -1.44  -10.60c   -0.0000
iter:  57 01:53:53   -19.606603c -1.44  -10.32c   -0.0000
iter:  58 01:54:38   -19.606603c -1.48  -10.71c   -0.0000
iter:  59 01:55:20   -19.606603c -1.48  -10.22c   -0.0000
iter:  60 01:56:00   -19.606603c -1.53  -9.99c   -0.0000
iter:  61 01:56:40   -19.606603c -1.52  -9.78c   -0.0000
iter:  62 01:57:21   -19.606603c -1.57  -9.73c   -0.0000
iter:  63 01:58:03   -19.606603c -1.56  -9.57c   -0.0000
iter:  64 01:58:45   -19.606603c -1.62  -9.65c   -0.0000
iter:  65 01:59:33   -19.606603c -1.61  -9.74c   -0.0000
iter:  66 02:00:17   -19.606603c -1.66  -9.94c   -0.0000
iter:  67 02:00:54   -19.606603c -1.66  -9.69c   -0.0000
iter:  68 02:01:31   -19.606603c -1.72  -9.49c   -0.0000
iter:  69 02:02:07   -19.606603c -1.71  -10.00c   -0.0000
iter:  70 02:02:42   -19.606603c -1.77  -10.28c   -0.0000
iter:  71 02:03:17   -19.606603c -1.76  -10.27c   -0.0000
iter:  72 02:03:52   -19.606603c -1.82  -10.63c   +0.0000
iter:  73 02:04:32   -19.606603c -1.81  -10.44c   +0.0000
iter:  74 02:05:07   -19.606603c -1.88  -10.27c   -0.0000
iter:  75 02:05:42   -19.606603c -1.86  -10.01c   -0.0000
iter:  76 02:06:17   -19.606603c -1.93  -9.93c   -0.0000
iter:  77 02:06:53   -19.606603c -1.92  -9.87c   -0.0000
iter:  78 02:07:33   -19.606603c -1.99  -9.73c   -0.0000
iter:  79 02:08:08   -19.606603c -1.98  -9.84c   -0.0000
iter:  80 02:08:44   -19.606603c -2.05  -9.65c   -0.0000
iter:  81 02:09:20   -19.606603c -2.03  -9.85c   -0.0000
iter:  82 02:09:56   -19.606603c -2.11  -10.28c   -0.0000
iter:  83 02:10:31   -19.606603c -2.09  -10.43c   -0.0000
iter:  84 02:11:07   -19.606603c -2.17  -10.41c   -0.0000
iter:  85 02:11:43   -19.606603c -2.15  -10.19c   -0.0000
iter:  86 02:12:21   -19.606603c -2.23  -10.51c   -0.0000
iter:  87 02:12:57   -19.606603c -2.05  -10.27c   +0.0000
iter:  88 02:13:33   -19.606603c -2.13  -11.05c   +0.0000
iter:  89 02:14:07   -19.606603c -1.74  -10.88c   +0.0000
iter:  90 02:14:42   -19.606603c -2.34  -10.41c   +0.0000
iter:  91 02:15:18   -19.606603c -2.36  -10.25c   +0.0000
iter:  92 02:15:54   -19.606603c -2.40  -10.26c   +0.0000
iter:  93 02:16:35   -19.606603c -2.42  -10.29c   +0.0000
iter:  94 02:17:13   -19.606603c -2.47  -10.22c   +0.0000
iter:  95 02:17:50   -19.606603c -2.48  -10.45c   +0.0000
iter:  96 02:18:26   -19.606603c -2.53  -9.94c   +0.0000
iter:  97 02:18:59   -19.606603c -2.35  -10.59c   +0.0000
iter:  98 02:19:35   -19.606603c -2.47  -10.78c   +0.0000
iter:  99 02:20:09   -19.606603c -2.12  -10.84c   +0.0000
iter: 100 02:20:43   -19.606603c -2.52  -10.55c   +0.0000
iter: 101 02:21:16   -19.606603c -2.57  -10.66c   +0.0000
iter: 102 02:21:53   -19.606603c -2.08  -10.13c   +0.0000
iter: 103 02:22:29   -19.606603c -2.83  -10.35c   +0.0000
iter: 104 02:23:04   -19.606603c -2.67  -10.31c   +0.0000
iter: 105 02:23:42   -19.606603c -2.82  -9.92c   +0.0000
iter: 106 02:24:18   -19.606603c -2.57  -10.48c   +0.0000
iter: 107 02:24:51   -19.606603c -2.92  -10.15c   +0.0000
iter: 108 02:25:25   -19.606603c -2.91  -10.98c   +0.0000
iter: 109 02:25:56   -19.606603c -2.80  -11.13c   +0.0000
iter: 110 02:26:28   -19.606603c -3.03  -10.96c   +0.0000
iter: 111 02:27:01   -19.606603c -3.04  -10.58c   +0.0000
