
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
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User:   aes38@compute-32
Date:   Thu Jul 13 21:05:06 2023
Arch:   x86_64
Pid:    3662175
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:
  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: 403.82 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: occupied

... 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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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 21:05:15   -22.344873                  +0.0000
iter:   2 21:05:20   -20.295955  +0.71  -0.59    +0.0000
iter:   3 21:05:25   -19.758564  +1.14  -0.79    +0.0000
iter:   4 21:05:30   -19.765356  -0.22  -1.08    +0.0000
iter:   5 21:05:35   -19.642620  -0.11  -1.10    +0.0000
iter:   6 21:05:40   -19.656414  -0.02  -1.23    +0.0000
iter:   7 21:05:46   -19.603823  -0.17  -1.34    +0.0000
iter:   8 21:05:51   -19.604135  -1.19  -1.78    +0.0000
iter:   9 21:05:56   -19.605451c -1.84  -1.91    +0.0000
iter:  10 21:06:01   -19.606469c -2.19  -2.08    +0.0000
iter:  11 21:06:06   -19.606618c -2.79  -2.53    +0.0000
iter:  12 21:06:11   -19.606610c -3.93  -2.86    +0.0000
iter:  13 21:06:16   -19.606602c -4.27  -3.16    +0.0000
iter:  14 21:06:22   -19.606602c -5.37  -3.61    +0.0000
iter:  15 21:06:27   -19.606602c -5.84  -3.70    +0.0000
iter:  16 21:06:32   -19.606602c -6.92  -3.90    +0.0000
iter:  17 21:06:38   -19.606603c -7.21  -4.13c   -0.0000
iter:  18 21:06:43   -19.606603c -7.31  -4.58c   -0.0000
iter:  19 21:06:47   -19.606603c -8.39c -4.88c   -0.0000

Converged after 19 iterations.

Dipole moment: (0.000000, -0.000014, -0.307234) |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:        +20.454849
Potential:      -23.070729
External:        +0.000000
XC:             -17.247108
Entropy (-ST):   +0.000000
Local:           +0.256386
SIC:             +0.000000
--------------------------
Free energy:    -19.606603
Extrapolated:   -19.606603

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -21.21625    1.00000    -21.21625    1.00000
    1    -11.31394    1.00000    -11.31394    1.00000
    2    -11.31391    1.00000    -11.31391    1.00000
    3     -6.18136    1.00000     -6.18136    1.00000
    4     -0.69634    0.00000     -0.69101    0.00000
    5      0.85477    0.00000      0.85632    0.00000
    6      0.88205    0.00000      0.87085    0.00000
    7      1.63447    0.00000      1.62277    0.00000
    8      1.87423    0.00000      1.73167    0.00000

Fermi level: -3.43619

Gap: 5.485 eV
Transition (v -> c):
  (s=1, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])
