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

User:   aes38@compute-32
Date:   Thu Jul 13 16:40:44 2023
Arch:   x86_64
Pid:    3652707
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/tests
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: {convergelumo: True,
                functional_settings: {'name': 'ks'},
                g_tol: 0.0005,
                linesearch_algo: {'name': 'max-step'},
                localizationtype: None,
                maxiter: 50,
                name: directmin,
                searchdir_algo: {'name': 'l-bfgs'},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {name: dummy}
  nbands: nao
  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
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*132*132 grid
  Fine grid: 264*264*264 grid
  Total Charge: 0.000000 

No density mixing

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: 403.65 MiB
  Calculator: 170.77 MiB
    Density: 75.25 MiB
      Arrays: 74.89 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 55.67 MiB
      Arrays: 55.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 39.84 MiB
      Arrays psit_nG: 29.33 MiB
      Eigensolver: 10.48 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: 7
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

             .------------------------------------------------.  
            /|                                                |  
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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 16:40:51   -12.684697  +1.78       c   +0.0000
iter:   2 16:40:53   -16.435528  +1.47       c   -0.0000
iter:   3 16:40:55   -19.158103  +0.81       c   +0.0000
iter:   4 16:40:57   -19.575625  +0.49       c   +0.0000
iter:   5 16:40:59   -19.518289  +1.38       c   +0.0000
iter:   6 16:41:01   -19.602523  -0.21       c   +0.0000
iter:   7 16:41:03   -19.605347  -1.24       c   -0.0000
iter:   8 16:41:06   -19.606119c -1.30       c   -0.0000
iter:   9 16:41:08   -19.603539c +0.01       c   -0.0000
iter:  10 16:41:10   -19.606473c -1.57       c   -0.0000
iter:  11 16:41:12   -19.606568c -2.61       c   -0.0000
iter:  12 16:41:14   -19.606584c -2.55       c   -0.0000
iter:  13 16:41:16   -19.606526c -1.58       c   -0.0000
iter:  14 16:41:18   -19.606593c -2.58       c   +0.0000
iter:  15 16:41:22   -19.606601c -3.84       c   +0.0000
iter:  16 16:41:25   -19.606602c -4.05       c   -0.0000
iter:  17 16:41:28   -19.606602c -3.76       c   -0.0000
iter:  18 16:41:31   -19.606600c -3.06       c   +0.0000
iter:  19 16:41:34   -19.606602c -5.31       c   +0.0000
iter:  20 16:41:38   -19.606602c -6.24       c   -0.0000
iter:  21 16:41:41   -19.606603c -5.79       c   +0.0000
iter:  22 16:41:44   -19.606602c -4.87       c   -0.0000
iter:  23 16:41:48   -19.606603c -6.78       c   +0.0000
iter:  24 16:41:51   -19.606603c -7.78c      c   -0.0000

Occupied states converged after 24 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:41:51    8.233266     1.9e+02
iter:   2  16:41:52    7.135957     1.6e+02
iter:   3  16:41:52    6.098884     1.3e+02
iter:   4  16:41:52    5.186769     1.1e+02
iter:   5  16:41:53    4.372724     9.7e+01
iter:   6  16:41:53    3.649249     8.3e+01
iter:   7  16:41:54    3.006623     7.5e+01
iter:   8  16:41:54    2.435639     7.1e+01
iter:   9  16:41:55    1.928638     7.5e+01
iter:  10  16:41:55    1.464854     5.3e+01
iter:  11  16:41:55    1.054433     4.5e+01
iter:  12  16:41:56    0.694259     4.4e+01
iter:  13  16:41:56    0.380180     5.4e+01
iter:  14  16:41:57    0.091645     3.3e+01
iter:  15  16:41:57   -0.155759     3.4e+01
iter:  16  16:41:57   -0.361263     6.3e+01
iter:  17  16:41:58   -0.563724     2.3e+01
iter:  18  16:41:58   -0.717442     4.9e+01
iter:  19  16:41:59   -0.859872     4.1e+01
iter:  20  16:41:59   -0.988101     1.6e+01
iter:  21  16:42:00   -1.073600     5.9e+01
iter:  22  16:42:00   -1.171280     2.1e+01
iter:  23  16:42:00   -1.234792     4.0e+01
iter:  24  16:42:01   -1.294185     3.2e+01
iter:  25  16:42:01   -1.344257     2.0e+01
iter:  26  16:42:02   -1.375041     3.5e+01
iter:  27  16:42:02   -1.405680     2.7e+01
iter:  28  16:42:03   -1.429040     1.9e+01
iter:  29  16:42:03   -1.436211     4.1e+01
iter:  30  16:42:04   -1.455513     1.5e+01
iter:  31  16:42:04   -1.437909     8.4e+01
iter:  32  16:42:04   -1.459221     3.3e+01
iter:  33  16:42:05   -1.392475     2.4e+02
iter:  34  16:42:05   -1.413066     1.7e+02
iter:  35  16:42:06   -1.305581     4.9e+02
iter:  36  16:42:06   -1.315097     4.6e+02
iter:  37  16:42:06   -1.454693     7.4e+01
iter:  38  16:42:07   -1.478385     1.3e+01
iter:  39  16:42:07   -1.377989     3.1e+02
iter:  40  16:42:08   -1.435901     1.4e+02
iter:  41  16:42:08   -1.473844     2.8e+01
iter:  42  16:42:09   -1.458622     7.0e+01
iter:  43  16:42:09   -1.476059     1.7e+01
iter:  44  16:42:09   -1.480073     8.0e+00
iter:  45  16:42:10   -1.380433     3.0e+02
iter:  46  16:42:10   -1.465303     5.5e+01
iter:  47  16:42:11   -1.484845     6.4e-01
iter:  48  16:42:11   -1.485288     3.0e-02
iter:  49  16:42:12   -1.485511     1.2e+00
iter:  50  16:42:12   -1.295925     5.5e+02
iter:  51  16:42:13   -1.484087     5.0e+00
iter:  52  16:42:13   -1.485639     6.4e-01
iter:  53  16:42:13   -1.485810     3.9e-01
iter:  54  16:42:14   -1.485771     6.4e-01
iter:  55  16:42:14   -1.480247     1.7e+01
iter:  56  16:42:15   -1.485853     3.0e-01
iter:  57  16:42:15   -1.485972     5.1e-02
iter:  58  16:42:15   -1.485745     8.0e-01
iter:  59  16:42:16   -1.485946     2.6e-01
iter:  60  16:42:16   -1.483352     7.7e+00
iter:  61  16:42:17   -1.486015     7.8e-02
iter:  62  16:42:17   -1.486043     4.9e-03
iter:  63  16:42:18   -1.485946     2.9e-01
iter:  64  16:42:18   -1.485928     3.3e-01
iter:  65  16:42:19   -1.481594     1.2e+01
iter:  66  16:42:19   -1.486023     5.1e-02
iter:  67  16:42:19   -1.486042     1.2e-02
iter:  68  16:42:20   -1.486044     2.9e-02
iter:  69  16:42:20   -1.486014     1.1e-01
iter:  70  16:42:21   -1.486044     2.7e-02
iter:  71  16:42:21   -1.486053     2.9e-03
iter:  72  16:42:22   -1.486046     2.6e-02
iter:  73  16:42:22   -1.486048     2.0e-02
iter:  74  16:42:22   -1.486051     9.7e-03
iter:  75  16:42:23   -1.486054     4.1e-03
iter:  76  16:42:23   -1.486029     6.9e-02
iter:  77  16:42:24   -1.486048     1.7e-02
iter:  78  16:42:24   -1.486054     4.0e-03
iter:  79  16:42:24   -1.486056     2.4e-03
iter:  80  16:42:25   -1.486054     6.5e-03
iter:  81  16:42:25   -1.486044     3.5e-02
iter:  82  16:42:26   -1.486056     1.7e-03
iter:  83  16:42:26   -1.486056     1.1e-03
iter:  84  16:42:27   -1.486056     3.5e-03
iter:  85  16:42:27   -1.486051     1.5e-02
iter:  86  16:42:28   -1.486056     1.8e-03
iter:  87  16:42:28   -1.486056     7.0e-04
iter:  88  16:42:28   -1.486050     1.8e-02
iter:  89  16:42:29   -1.486055     5.7e-03
iter:  90  16:42:29   -1.486057     5.6e-04
iter:  91  16:42:30   -1.486057     1.1e-04

LUMO converged after 91 iterations

Converged after 24 iterations.

Dipole moment: (0.000000, -0.000012, -0.307256) |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:        +20.454614
Potential:      -23.070778
External:        +0.000000
XC:             -17.246945
Entropy (-ST):   +0.000000
Local:           +0.256506
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     -6.18143    1.00000     -6.18143    1.00000
    4     -0.74332    0.00000     -0.74332    0.00000
    5      0.31704    0.00000      0.31704    0.00000
    6      0.31761    0.00000      0.31761    0.00000

Fermi level: -3.46237

Gap: 5.438 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])
Writing to converged.gpw (mode='')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                          1.741     0.006   0.0% |
 Atomic:                              0.017     0.017   0.0% |
  XC Correction:                      0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:       0.003     0.003   0.0% |
 Communicate:                         0.013     0.013   0.0% |
 Hartree integrate/restrict:          0.054     0.054   0.0% |
 Initialize Hamiltonian:              0.000     0.000   0.0% |
 Poisson:                             0.374     0.019   0.0% |
  Communicate from 1D:                0.060     0.060   0.1% |
  Communicate from 2D:                0.055     0.055   0.1% |
  Communicate to 1D:                  0.057     0.057   0.1% |
  Communicate to 2D:                  0.067     0.067   0.1% |
  FFT 1D:                             0.039     0.039   0.0% |
  FFT 2D:                             0.078     0.078   0.1% |
 XC 3D grid:                          1.262     1.262   1.2% |
 vbar:                                0.012     0.012   0.0% |
LCAO initialization:                  0.046     0.025   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:          0.001     0.001   0.0% |
  Orbital Layouts:                    0.002     0.002   0.0% |
  Potential matrix:                   0.002     0.002   0.0% |
 LCAO to grid:                        0.010     0.010   0.0% |
 Set positions (LCAO WFS):            0.006     0.003   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:                          104.139     0.211   0.2% |
 Apply hamiltonian:                   0.382     0.382   0.3% |
 Density:                             0.128     0.000   0.0% |
  Atomic density matrices:            0.003     0.003   0.0% |
  Mix:                                0.109     0.109   0.1% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.016     0.016   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:          100.817     4.839   4.4% |-|
  Apply hamiltonian:                  2.309     2.309   2.1% ||
  Density:                            2.071     0.001   0.0% |
   Atomic density matrices:           0.028     0.028   0.0% |
   Mix:                               1.796     1.796   1.6% ||
   Multipole moments:                 0.003     0.003   0.0% |
   Pseudo density:                    0.244     0.243   0.2% |
    Symmetrize density:               0.001     0.001   0.0% |
  Get Search Direction:              34.907    34.907  31.9% |------------|
  Hamiltonian:                       43.770     0.070   0.1% |
   Atomic:                            0.605     0.605   0.6% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.032     0.032   0.0% |
   Communicate:                       0.444     0.444   0.4% |
   Hartree integrate/restrict:        1.467     1.467   1.3% ||
   New Kinetic Energy:                1.323     1.323   1.2% |
   Poisson:                           8.907     0.351   0.3% |
    Communicate from 1D:              1.391     1.391   1.3% ||
    Communicate from 2D:              1.304     1.304   1.2% |
    Communicate to 1D:                1.182     1.182   1.1% |
    Communicate to 2D:                1.547     1.547   1.4% ||
    FFT 1D:                           1.092     1.092   1.0% |
    FFT 2D:                           2.040     2.040   1.9% ||
   XC 3D grid:                       30.672    30.672  28.1% |----------|
   vbar:                              0.252     0.252   0.2% |
  LUMO gradient:                      8.958     3.770   3.4% ||
   Apply hamiltonian:                 5.188     5.188   4.7% |-|
  Orthonormalize:                     3.963     0.030   0.0% |
   Orthonormalize:                    0.029     0.000   0.0% |
    calc_s_matrix:                    0.010     0.010   0.0% |
    inverse-cholesky:                 0.003     0.003   0.0% |
    projections:                      0.002     0.002   0.0% |
    rotate_psi_s:                     0.014     0.014   0.0% |
   calc_s_matrix:                     1.454     1.454   1.3% ||
   inverse-cholesky:                  0.099     0.099   0.1% |
   projections:                       0.196     0.196   0.2% |
   rotate_psi_s:                      2.156     2.156   2.0% ||
 Hamiltonian:                         2.471     0.003   0.0% |
  Atomic:                             0.030     0.030   0.0% |
   XC Correction:                     0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:      0.007     0.007   0.0% |
  Communicate:                        0.025     0.025   0.0% |
  Hartree integrate/restrict:         0.073     0.073   0.1% |
  New Kinetic Energy:                 0.066     0.066   0.1% |
  Poisson:                            0.514     0.020   0.0% |
   Communicate from 1D:               0.077     0.077   0.1% |
   Communicate from 2D:               0.071     0.071   0.1% |
   Communicate to 1D:                 0.081     0.081   0.1% |
   Communicate to 2D:                 0.090     0.090   0.1% |
   FFT 1D:                            0.062     0.062   0.1% |
   FFT 2D:                            0.115     0.115   0.1% |
  XC 3D grid:                         1.741     1.741   1.6% ||
  vbar:                               0.011     0.011   0.0% |
 Subspace diag:                       0.130     0.000   0.0% |
  calc_h_matrix:                      0.111     0.014   0.0% |
   Apply hamiltonian:                 0.097     0.097   0.1% |
  diagonalize:                        0.005     0.005   0.0% |
  rotate_psi:                         0.014     0.014   0.0% |
 projections:                         0.001     0.001   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                                3.354     3.354   3.1% ||
------------------------------------------------------------
Total:                                        109.281 100.0%

Memory usage: 1.08 GiB
Date: Thu Jul 13 16:42:33 2023
