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

User:   aes38@compute-32
Date:   Thu Jul 13 21:05:14 2023
Arch:   x86_64
Pid:    3662297
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/newtest
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
  nbands: -5
  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: 403.44 MiB
  Calculator: 218.96 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: 67.08 MiB
      Arrays psit_nG: 37.71 MiB
      Eigensolver: 29.33 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: 9
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
  2 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 21:05:24   -22.344873  +3.85           +0.0000
iter:   2 21:05:31   -20.295955  +2.81  -0.59    +0.0000
iter:   3 21:05:39   -19.750463  +2.27  -0.79    +0.0000
iter:   4 21:05:47   -19.726138  +1.61  -1.10    +0.0000
iter:   5 21:05:55   -19.618802  +1.61  -1.12    +0.0000
iter:   6 21:06:02   -19.608702  +1.32  -1.40    -0.0000
iter:   7 21:06:10   -19.606557  +0.85  -1.79    -0.0000
iter:   8 21:06:18   -19.606589c +0.60  -2.37    -0.0000
iter:   9 21:06:26   -19.606586c +0.38  -2.62    +0.0000
iter:  10 21:06:34   -19.606603c +0.25  -2.77    +0.0000
iter:  11 21:06:42   -19.606602c +0.07  -3.64    -0.0000
iter:  12 21:06:49   -19.606603c +0.04  -3.84    -0.0000
iter:  13 21:06:57   -19.606603c -0.09  -4.15c   -0.0000
iter:  14 21:07:05   -19.606603c -0.03  -4.38c   -0.0000
iter:  15 21:07:14   -19.606603c +0.14  -4.62c   -0.0000
iter:  16 21:07:22   -19.606603c -0.02  -4.74c   -0.0000
iter:  17 21:07:33   -19.606603c -0.23  -4.82c   -0.0000
iter:  18 21:07:40   -19.606603c -0.08  -5.07c   -0.0000
iter:  19 21:07:47   -19.606603c -0.30  -5.21c   -0.0000
iter:  20 21:07:53   -19.606603c -0.08  -5.43c   -0.0000
iter:  21 21:07:57   -19.606603c -0.33  -6.13c   -0.0000
iter:  22 21:08:00   -19.606603c -0.21  -6.62c   -0.0000
iter:  23 21:08:04   -19.606603c -0.44  -6.75c   -0.0000
iter:  24 21:08:07   -19.606603c -0.34  -6.99c   -0.0000
iter:  25 21:08:11   -19.606603c -0.55  -7.20c   -0.0000
iter:  26 21:08:14   -19.606603c -0.48  -7.36c   -0.0000
iter:  27 21:08:17   -19.606603c -0.69  -7.86c   -0.0000
iter:  28 21:08:21   -19.606603c -0.65  -8.02c   -0.0000
iter:  29 21:08:24   -19.606603c -0.84  -8.37c   -0.0000
iter:  30 21:08:27   -19.606603c -0.82  -8.53c   -0.0000
iter:  31 21:08:31   -19.606603c -0.99  -8.67c   -0.0000
iter:  32 21:08:34   -19.606603c -1.00  -9.06c   -0.0000
iter:  33 21:08:37   -19.606603c -1.16  -9.13c   -0.0000
iter:  34 21:08:40   -19.606603c -1.18  -9.13c   -0.0000
iter:  35 21:08:43   -19.606603c -1.33  -9.06c   -0.0000
iter:  36 21:08:46   -19.606603c -1.36  -8.92c   -0.0000
iter:  37 21:08:50   -19.606603c -1.51  -8.81c   -0.0000
iter:  38 21:08:53   -19.606603c -1.55  -9.00c   -0.0000
iter:  39 21:08:56   -19.606603c -1.68  -9.40c   -0.0000
iter:  40 21:08:59   -19.606603c -1.73  -9.34c   -0.0000
iter:  41 21:09:02   -19.606603c -1.86  -9.66c   -0.0000
iter:  42 21:09:06   -19.606603c -1.92  -9.82c   -0.0000
iter:  43 21:09:09   -19.606603c -2.04  -9.93c   -0.0000
iter:  44 21:09:12   -19.606603c -2.10  -10.08c   -0.0000
iter:  45 21:09:15   -19.606603c -2.22  -10.14c   -0.0000
iter:  46 21:09:19   -19.606603c -2.28  -10.30c   -0.0000
iter:  47 21:09:22   -19.606603c -2.40  -10.57c   -0.0000
iter:  48 21:09:25   -19.606603c -2.47  -10.28c   -0.0000
iter:  49 21:09:28   -19.606603c -2.57  -9.98c   -0.0000
iter:  50 21:09:31   -19.606603c -2.65  -9.87c   -0.0000
iter:  51 21:09:34   -19.606603c -2.75  -9.80c   -0.0000
iter:  52 21:09:38   -19.606603c -2.82  -9.57c   -0.0000
iter:  53 21:09:41   -19.606603c -2.93  -9.68c   -0.0000
iter:  54 21:09:43   -19.606603c -3.00  -9.61c   -0.0000
iter:  55 21:09:46   -19.606603c -3.10  -9.54c   -0.0000
iter:  56 21:09:49   -19.606603c -3.18  -9.61c   -0.0000
iter:  57 21:09:51   -19.606603c -3.28  -9.94c   -0.0000
iter:  58 21:09:54   -19.606603c -3.36  -10.16c   -0.0000
iter:  59 21:09:56   -19.606603c -3.45  -10.60c   -0.0000
iter:  60 21:09:58   -19.606603c -3.53  -10.70c   -0.0000
iter:  61 21:10:01   -19.606603c -3.63  -10.62c   -0.0000
iter:  62 21:10:03   -19.606603c -3.71  -11.10c   -0.0000
iter:  63 21:10:06   -19.606603c -3.80  -10.99c   -0.0000
iter:  64 21:10:08   -19.606603c -3.89  -11.14c   -0.0000
iter:  65 21:10:11   -19.606603c -3.98  -11.13c   -0.0000
iter:  66 21:10:13   -19.606603c -4.06  -10.92c   -0.0000
iter:  67 21:10:16   -19.606603c -4.15  -10.68c   -0.0000
iter:  68 21:10:18   -19.606603c -4.23  -10.62c   -0.0000
iter:  69 21:10:21   -19.606603c -4.32  -10.68c   -0.0000
iter:  70 21:10:23   -19.606603c -4.41  -10.56c   -0.0000
iter:  71 21:10:25   -19.606603c -4.50  -10.25c   -0.0000
iter:  72 21:10:28   -19.606603c -4.58  -10.66c   -0.0000
iter:  73 21:10:30   -19.606603c -4.67  -11.14c   -0.0000
iter:  74 21:10:33   -19.606603c -4.76  -11.34c   -0.0000
iter:  75 21:10:35   -19.606603c -4.85  -11.90c   -0.0000
iter:  76 21:10:38   -19.606603c -4.93  -11.74c   -0.0000
iter:  77 21:10:40   -19.606603c -5.02  -12.04c   -0.0000
iter:  78 21:10:42   -19.606603c -5.10  -11.86c   -0.0000
iter:  79 21:10:45   -19.606603c -5.19  -11.74c   -0.0000
iter:  80 21:10:47   -19.606603c -5.28  -11.20c   -0.0000
iter:  81 21:10:50   -19.606603c -5.36  -11.21c   +0.0000
iter:  82 21:10:52   -19.606603c -5.45  -11.11c   +0.0000
iter:  83 21:10:54   -19.606603c -5.54  -10.84c   +0.0000
iter:  84 21:10:57   -19.606603c -5.62  -11.34c   +0.0000
iter:  85 21:10:59   -19.606603c -5.71  -11.80c   +0.0000
iter:  86 21:11:01   -19.606603c -5.79  -11.88c   +0.0000
iter:  87 21:11:03   -19.606603c -5.88  -12.09c   -0.0000
iter:  88 21:11:05   -19.606603c -5.97  -12.63c   +0.0000
iter:  89 21:11:07   -19.606603c -6.05  -11.75c   +0.0000
iter:  90 21:11:09   -19.606603c -6.14  -12.49c   +0.0000
iter:  91 21:11:11   -19.606603c -6.22  -13.00c   +0.0000
iter:  92 21:11:13   -19.606603c -6.31  -12.03c   +0.0000
iter:  93 21:11:15   -19.606603c -6.39  -11.92c   +0.0000
iter:  94 21:11:17   -19.606603c -6.48  -11.77c   +0.0000
iter:  95 21:11:18   -19.606603c -6.56  -11.67c   +0.0000
iter:  96 21:11:20   -19.606603c -6.65  -11.72c   +0.0000
iter:  97 21:11:22   -19.606603c -6.73  -11.48c   +0.0000
iter:  98 21:11:24   -19.606603c -6.81  -11.96c   +0.0000
iter:  99 21:11:26   -19.606603c -6.90  -11.67c   +0.0000
iter: 100 21:11:28   -19.606603c -6.98  -11.66c   +0.0000
iter: 101 21:11:30   -19.606603c -7.06  -11.99c   +0.0000
iter: 102 21:11:32   -19.606603c -7.14  -12.81c   +0.0000
iter: 103 21:11:33   -19.606603c -7.22  -12.77c   +0.0000
iter: 104 21:11:35   -19.606603c -7.29  -12.88c   +0.0000
iter: 105 21:11:37   -19.606603c -7.37  -12.87c   +0.0000
iter: 106 21:11:39   -19.606603c -7.44c -12.86c   +0.0000

Converged after 106 iterations.

Dipole moment: (0.000000, -0.000012, -0.307258) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 N  ( 0.000000,  0.000000,  0.000000)
   1 H  ( 0.000000,  0.000000, -0.000000)
   2 H  ( 0.000000,  0.000000, -0.000000)
   3 H  ( 0.000000,  0.000000, -0.000000)

Energy contributions relative to reference atoms: (reference = -1519.191991)

Kinetic:        +20.454675
Potential:      -23.070829
External:        +0.000000
XC:             -17.246954
Entropy (-ST):   +0.000000
Local:           +0.256505
SIC:             +0.000000
--------------------------
Free energy:    -19.606603
Extrapolated:   -19.606603

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -21.21638    1.00000    -21.21638    1.00000
    1    -11.31406    1.00000    -11.31406    1.00000
    2    -11.31402    1.00000    -11.31402    1.00000
    3     -6.18142    1.00000     -6.18142    1.00000
    4     -0.74332    0.00000     -0.74332    0.00000
    5      0.31702    0.00000      0.31702    0.00000
    6      0.31760    0.00000      0.31760    0.00000
    7      0.41182    0.00000      0.41182    0.00000
    8      0.55560    0.00000      0.55560    0.00000

Fermi level: -3.46237

Gap: 5.438 eV
Transition (v -> c):
  (s=1, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=4, [0.00, 0.00, 0.00])
