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

User:   aes38@compute-30
Date:   Thu Jul 13 21:17:52 2023
Arch:   x86_64
Pid:    2747487
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: 402.61 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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 |           .------------------------------------------------.  
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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 21:17:59   -22.344873  +3.85           +0.0000
iter:   2 21:18:03   -20.295955  +2.81  -0.59    +0.0000
iter:   3 21:18:07   -19.750463  +2.27  -0.79    +0.0000
iter:   4 21:18:12   -19.726138  +1.61  -1.10    +0.0000
iter:   5 21:18:16   -19.618802  +1.61  -1.12    +0.0000
iter:   6 21:18:21   -19.608702  +1.32  -1.40    -0.0000
iter:   7 21:18:25   -19.606557  +0.85  -1.79    -0.0000
iter:   8 21:18:30   -19.606589c +0.60  -2.37    -0.0000
iter:   9 21:18:34   -19.606586c +0.38  -2.62    +0.0000
iter:  10 21:18:39   -19.606603c +0.25  -2.77    +0.0000
iter:  11 21:18:43   -19.606602c +0.07  -3.64    -0.0000
iter:  12 21:18:47   -19.606603c +0.04  -3.84    -0.0000
iter:  13 21:18:52   -19.606603c -0.09  -4.15c   -0.0000
iter:  14 21:18:55   -19.606603c -0.03  -4.38c   -0.0000
iter:  15 21:18:59   -19.606603c +0.14  -4.62c   -0.0000
iter:  16 21:19:03   -19.606603c -0.02  -4.74c   -0.0000
iter:  17 21:19:08   -19.606603c -0.23  -4.82c   -0.0000
iter:  18 21:19:12   -19.606603c -0.08  -5.07c   -0.0000
iter:  19 21:19:15   -19.606603c -0.30  -5.21c   -0.0000
iter:  20 21:19:18   -19.606603c -0.08  -5.43c   -0.0000
iter:  21 21:19:21   -19.606603c -0.33  -6.13c   -0.0000
iter:  22 21:19:24   -19.606603c -0.21  -6.62c   -0.0000
iter:  23 21:19:28   -19.606603c -0.44  -6.75c   -0.0000
iter:  24 21:19:31   -19.606603c -0.34  -6.99c   -0.0000
iter:  25 21:19:34   -19.606603c -0.55  -7.20c   -0.0000
iter:  26 21:19:38   -19.606603c -0.48  -7.36c   -0.0000
iter:  27 21:19:41   -19.606603c -0.69  -7.86c   -0.0000
iter:  28 21:19:45   -19.606603c -0.65  -8.02c   -0.0000
iter:  29 21:19:48   -19.606603c -0.84  -8.37c   -0.0000
iter:  30 21:19:51   -19.606603c -0.82  -8.53c   -0.0000
iter:  31 21:19:54   -19.606603c -0.99  -8.67c   -0.0000
iter:  32 21:19:58   -19.606603c -1.00  -9.06c   -0.0000
iter:  33 21:20:01   -19.606603c -1.16  -9.13c   -0.0000
iter:  34 21:20:04   -19.606603c -1.18  -9.13c   -0.0000
iter:  35 21:20:07   -19.606603c -1.33  -9.06c   -0.0000
iter:  36 21:20:10   -19.606603c -1.36  -8.92c   -0.0000
iter:  37 21:20:14   -19.606603c -1.51  -8.81c   -0.0000
iter:  38 21:20:17   -19.606603c -1.55  -9.00c   -0.0000
iter:  39 21:20:22   -19.606603c -1.68  -9.40c   -0.0000
iter:  40 21:20:25   -19.606603c -1.73  -9.34c   -0.0000
iter:  41 21:20:28   -19.606603c -1.86  -9.66c   -0.0000
iter:  42 21:20:31   -19.606603c -1.92  -9.82c   -0.0000
iter:  43 21:20:35   -19.606603c -2.04  -9.93c   -0.0000
iter:  44 21:20:38   -19.606603c -2.10  -10.08c   -0.0000
iter:  45 21:20:41   -19.606603c -2.22  -10.14c   -0.0000
iter:  46 21:20:44   -19.606603c -2.28  -10.30c   -0.0000
iter:  47 21:20:47   -19.606603c -2.40  -10.57c   -0.0000
iter:  48 21:20:51   -19.606603c -2.47  -10.28c   -0.0000
iter:  49 21:20:54   -19.606603c -2.57  -9.98c   -0.0000
iter:  50 21:20:57   -19.606603c -2.65  -9.87c   -0.0000
iter:  51 21:21:00   -19.606603c -2.75  -9.80c   -0.0000
iter:  52 21:21:03   -19.606603c -2.82  -9.57c   -0.0000
iter:  53 21:21:06   -19.606603c -2.93  -9.68c   -0.0000
iter:  54 21:21:09   -19.606603c -3.00  -9.61c   -0.0000
iter:  55 21:21:12   -19.606603c -3.10  -9.54c   -0.0000
iter:  56 21:21:14   -19.606603c -3.18  -9.61c   -0.0000
iter:  57 21:21:17   -19.606603c -3.28  -9.94c   -0.0000
iter:  58 21:21:19   -19.606603c -3.36  -10.16c   -0.0000
iter:  59 21:21:22   -19.606603c -3.45  -10.60c   -0.0000
iter:  60 21:21:24   -19.606603c -3.53  -10.70c   -0.0000
iter:  61 21:21:26   -19.606603c -3.63  -10.62c   -0.0000
iter:  62 21:21:29   -19.606603c -3.71  -11.10c   -0.0000
iter:  63 21:21:31   -19.606603c -3.80  -10.99c   -0.0000
iter:  64 21:21:34   -19.606603c -3.89  -11.14c   -0.0000
iter:  65 21:21:36   -19.606603c -3.98  -11.13c   -0.0000
iter:  66 21:21:39   -19.606603c -4.06  -10.92c   -0.0000
iter:  67 21:21:41   -19.606603c -4.15  -10.68c   -0.0000
iter:  68 21:21:44   -19.606603c -4.23  -10.62c   -0.0000
iter:  69 21:21:46   -19.606603c -4.32  -10.68c   -0.0000
iter:  70 21:21:49   -19.606603c -4.41  -10.56c   -0.0000
iter:  71 21:21:51   -19.606603c -4.50  -10.25c   -0.0000
iter:  72 21:21:54   -19.606603c -4.58  -10.66c   -0.0000
iter:  73 21:21:56   -19.606603c -4.67  -11.14c   -0.0000
iter:  74 21:21:58   -19.606603c -4.76  -11.34c   -0.0000
iter:  75 21:22:01   -19.606603c -4.85  -11.90c   -0.0000
iter:  76 21:22:03   -19.606603c -4.93  -11.74c   -0.0000
iter:  77 21:22:06   -19.606603c -5.02  -12.04c   -0.0000
iter:  78 21:22:08   -19.606603c -5.10  -11.86c   -0.0000
iter:  79 21:22:11   -19.606603c -5.19  -11.74c   -0.0000
iter:  80 21:22:13   -19.606603c -5.28  -11.20c   -0.0000
iter:  81 21:22:15   -19.606603c -5.36  -11.21c   +0.0000
iter:  82 21:22:18   -19.606603c -5.45  -11.11c   +0.0000
iter:  83 21:22:20   -19.606603c -5.54  -10.84c   +0.0000
iter:  84 21:22:22   -19.606603c -5.62  -11.34c   +0.0000
iter:  85 21:22:24   -19.606603c -5.71  -11.80c   +0.0000
iter:  86 21:22:27   -19.606603c -5.79  -11.88c   +0.0000
iter:  87 21:22:29   -19.606603c -5.88  -12.09c   -0.0000
iter:  88 21:22:31   -19.606603c -5.97  -12.63c   +0.0000
iter:  89 21:22:33   -19.606603c -6.05  -11.75c   +0.0000
iter:  90 21:22:35   -19.606603c -6.14  -12.49c   +0.0000
iter:  91 21:22:37   -19.606603c -6.22  -13.00c   +0.0000
iter:  92 21:22:39   -19.606603c -6.31  -12.03c   +0.0000
iter:  93 21:22:40   -19.606603c -6.39  -11.92c   +0.0000
iter:  94 21:22:42   -19.606603c -6.48  -11.77c   +0.0000
iter:  95 21:22:44   -19.606603c -6.56  -11.67c   +0.0000
iter:  96 21:22:46   -19.606603c -6.65  -11.72c   +0.0000
iter:  97 21:22:48   -19.606603c -6.73  -11.48c   +0.0000
iter:  98 21:22:50   -19.606603c -6.81  -11.96c   +0.0000
iter:  99 21:22:52   -19.606603c -6.90  -11.67c   +0.0000
iter: 100 21:22:53   -19.606603c -6.98  -11.66c   +0.0000
iter: 101 21:22:55   -19.606603c -7.06  -11.99c   +0.0000
iter: 102 21:22:57   -19.606603c -7.14  -12.81c   +0.0000
iter: 103 21:22:59   -19.606603c -7.22  -12.77c   +0.0000
iter: 104 21:23:01   -19.606603c -7.29  -12.88c   +0.0000
iter: 105 21:23:03   -19.606603c -7.37  -12.87c   +0.0000
iter: 106 21:23:05   -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])
Writing to cg.gpw (mode='')

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         1.633     0.006   0.0% |
 Atomic:                             0.017     0.017   0.0% |
  XC Correction:                     0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:      0.001     0.001   0.0% |
 Communicate:                        0.019     0.019   0.0% |
 Hartree integrate/restrict:         0.054     0.054   0.0% |
 Initialize Hamiltonian:             0.000     0.000   0.0% |
 Poisson:                            0.366     0.018   0.0% |
  Communicate from 1D:               0.056     0.056   0.0% |
  Communicate from 2D:               0.052     0.052   0.0% |
  Communicate to 1D:                 0.057     0.057   0.0% |
  Communicate to 2D:                 0.068     0.068   0.0% |
  FFT 1D:                            0.039     0.039   0.0% |
  FFT 2D:                            0.076     0.076   0.0% |
 XC 3D grid:                         1.158     1.158   0.4% |
 vbar:                               0.013     0.013   0.0% |
LCAO initialization:                 0.052     0.032   0.0% |
 LCAO eigensolver:                   0.005     0.000   0.0% |
  Calculate projections:             0.000     0.000   0.0% |
  DenseAtomicCorrection:             0.000     0.000   0.0% |
  Distribute overlap matrix:         0.000     0.000   0.0% |
  Orbital Layouts:                   0.002     0.002   0.0% |
  Potential matrix:                  0.002     0.002   0.0% |
 LCAO to grid:                       0.012     0.012   0.0% |
 Set positions (LCAO WFS):           0.003     0.000   0.0% |
  Basic WFS set positions:           0.000     0.000   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             0.001     0.001   0.0% |
  ST tci:                            0.000     0.000   0.0% |
  mktci:                             0.001     0.001   0.0% |
SCF-cycle:                         308.334     0.204   0.1% |
 CG:                               148.130    43.115  13.8% |-----|
  Apply hamiltonian:                13.748    13.748   4.4% |-|
  CG: orthonormalize:               76.660    69.129  22.1% |--------|
   CG: overlap:                      7.404     7.404   2.4% ||
   CG: overlap2:                     0.127     0.127   0.0% |
  Subspace diag:                    14.607     0.009   0.0% |
   calc_h_matrix:                   10.927     1.479   0.5% |
    Apply hamiltonian:               9.448     9.448   3.0% ||
   diagonalize:                      0.144     0.144   0.0% |
   rotate_psi:                       3.528     3.528   1.1% |
 Density:                           10.029     0.002   0.0% |
  Atomic density matrices:           0.065     0.065   0.0% |
  Mix:                               9.064     9.064   2.9% ||
  Multipole moments:                 0.008     0.008   0.0% |
  Pseudo density:                    0.890     0.888   0.3% |
   Symmetrize density:               0.002     0.002   0.0% |
 Hamiltonian:                      149.937     0.266   0.1% |
  Atomic:                            1.859     1.859   0.6% |
   XC Correction:                    0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:     0.071     0.071   0.0% |
  Communicate:                       1.313     1.313   0.4% |
  Hartree integrate/restrict:        5.303     5.303   1.7% ||
  Poisson:                          32.135     1.461   0.5% |
   Communicate from 1D:              5.124     5.124   1.6% ||
   Communicate from 2D:              4.459     4.459   1.4% ||
   Communicate to 1D:                5.022     5.022   1.6% ||
   Communicate to 2D:                5.657     5.657   1.8% ||
   FFT 1D:                           3.438     3.438   1.1% |
   FFT 2D:                           6.974     6.974   2.2% ||
  XC 3D grid:                      108.139   108.139  34.5% |-------------|
  vbar:                              0.851     0.851   0.3% |
 Orthonormalize:                     0.034     0.000   0.0% |
  calc_s_matrix:                     0.009     0.009   0.0% |
  inverse-cholesky:                  0.003     0.003   0.0% |
  projections:                       0.000     0.000   0.0% |
  rotate_psi_s:                      0.022     0.022   0.0% |
Set symmetry:                        0.000     0.000   0.0% |
Other:                               3.261     3.261   1.0% |
-----------------------------------------------------------
Total:                                       313.281 100.0%

Memory usage: 752.88 MiB
Date: Thu Jul 13 21:23:05 2023
