
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
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User:   aes38@compute-32
Date:   Thu Jul 13 21:11:39 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:
  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}
  mixer: {name: dummy}

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.)

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
 

No density mixing

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 753.93 MiB
  Calculator: 179.15 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: 48.22 MiB
      Arrays psit_nG: 37.71 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: 9
Number of valence electrons: 8
Bands to converge: all

... initialized

Initializing position-dependent things.

Density initialized from wave functions
             .------------------------------------------------.  
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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 21:11:43   -19.606603  -8.71c      c   -0.0000
iter:   2 21:11:45   -19.606603  -9.28c      c   -0.0000
iter:   3 21:11:47   -19.606603c -8.31c      c   -0.0000

Occupied states converged after 3 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  21:11:47   -1.486634     5.3e-06

LUMO converged after 1 iterations

Converged after 3 iterations.

Dipole moment: (0.000000, -0.000012, -0.307257) |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:        +20.454621
Potential:      -23.070782
External:        +0.000000
XC:             -17.246948
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      0.31703    0.00000
    6      0.31761    0.00000      0.31761    0.00000
    7      0.41183    0.00000      0.41183    0.00000
    8      0.55561    0.00000      0.55561    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 con.gpw (mode='')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.085     0.085   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.535     0.009   0.0% |
 Atomic:                                     0.055     0.055   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.006     0.006   0.0% |
 Communicate:                                0.039     0.039   0.0% |
 Hartree integrate/restrict:                 0.130     0.130   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.750     0.038   0.0% |
  Communicate from 1D:                       0.115     0.115   0.0% |
  Communicate from 2D:                       0.104     0.104   0.0% |
  Communicate to 1D:                         0.115     0.115   0.0% |
  Communicate to 2D:                         0.140     0.140   0.0% |
  FFT 1D:                                    0.089     0.089   0.0% |
  FFT 2D:                                    0.148     0.148   0.0% |
 XC 3D grid:                                 2.526     2.526   0.6% |
 vbar:                                       0.022     0.022   0.0% |
LCAO initialization:                         0.089     0.058   0.0% |
 LCAO eigensolver:                           0.005     0.001   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:                           0.001     0.001   0.0% |
  Potential matrix:                          0.003     0.003   0.0% |
 LCAO to grid:                               0.021     0.021   0.0% |
 Set positions (LCAO WFS):                   0.005     0.001   0.0% |
  Basic WFS set positions:                   0.000     0.000   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.002     0.002   0.0% |
  ST tci:                                    0.001     0.001   0.0% |
  mktci:                                     0.001     0.001   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 387.181     0.341   0.1% |
 Apply hamiltonian:                          0.222     0.222   0.1% |
 CG:                                       200.511    55.543  14.0% |-----|
  Apply hamiltonian:                        18.556    18.556   4.7% |-|
  CG: orthonormalize:                      110.017   101.007  25.5% |---------|
   CG: overlap:                              8.859     8.859   2.2% ||
   CG: overlap2:                             0.152     0.152   0.0% |
  Subspace diag:                            16.396     0.011   0.0% |
   calc_h_matrix:                           12.540     1.614   0.4% |
    Apply hamiltonian:                      10.926    10.926   2.8% ||
   diagonalize:                              0.132     0.132   0.0% |
   rotate_psi:                               3.713     3.713   0.9% |
 Density:                                   10.956     0.002   0.0% |
  Atomic density matrices:                   0.076     0.076   0.0% |
  Mix:                                       9.831     9.831   2.5% ||
  Multipole moments:                         0.010     0.010   0.0% |
  Pseudo density:                            1.038     1.036   0.3% |
   Symmetrize density:                       0.002     0.002   0.0% |
 Direct Minimisation step:                   6.555     0.248   0.1% |
  Apply hamiltonian:                         0.258     0.258   0.1% |
  Density:                                   0.218     0.000   0.0% |
   Atomic density matrices:                  0.002     0.002   0.0% |
   Mix:                                      0.191     0.191   0.0% |
   Multipole moments:                        0.000     0.000   0.0% |
   Pseudo density:                           0.025     0.025   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                      1.347     1.347   0.3% |
  Hamiltonian:                               4.235     0.007   0.0% |
   Atomic:                                   0.052     0.052   0.0% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.002     0.002   0.0% |
   Communicate:                              0.037     0.037   0.0% |
   Hartree integrate/restrict:               0.143     0.143   0.0% |
   New Kinetic Energy:                       0.111     0.111   0.0% |
   Poisson:                                  0.861     0.038   0.0% |
    Communicate from 1D:                     0.146     0.146   0.0% |
    Communicate from 2D:                     0.121     0.121   0.0% |
    Communicate to 1D:                       0.124     0.124   0.0% |
    Communicate to 2D:                       0.142     0.142   0.0% |
    FFT 1D:                                  0.096     0.096   0.0% |
    FFT 2D:                                  0.193     0.193   0.0% |
   XC 3D grid:                               2.998     2.998   0.8% |
   vbar:                                     0.024     0.024   0.0% |
  LUMO gradient:                             0.102     0.051   0.0% |
   Apply hamiltonian:                        0.051     0.051   0.0% |
  Orthonormalize:                            0.146     0.001   0.0% |
   Orthonormalize:                           0.030     0.000   0.0% |
    calc_s_matrix:                           0.008     0.008   0.0% |
    inverse-cholesky:                        0.001     0.001   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.019     0.019   0.0% |
   calc_s_matrix:                            0.033     0.033   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.004     0.004   0.0% |
   rotate_psi_s:                             0.077     0.077   0.0% |
 Hamiltonian:                              168.543     0.281   0.1% |
  Atomic:                                    2.171     2.171   0.5% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.122     0.122   0.0% |
  Communicate:                               1.564     1.564   0.4% |
  Hartree integrate/restrict:                6.062     6.062   1.5% ||
  New Kinetic Energy:                        0.036     0.036   0.0% |
  Poisson:                                  35.566     1.624   0.4% |
   Communicate from 1D:                      5.534     5.534   1.4% ||
   Communicate from 2D:                      4.694     4.694   1.2% |
   Communicate to 1D:                        5.471     5.471   1.4% ||
   Communicate to 2D:                        6.211     6.211   1.6% ||
   FFT 1D:                                   4.157     4.157   1.1% |
   FFT 2D:                                   7.876     7.876   2.0% ||
  XC 3D grid:                              121.823   121.823  30.8% |-----------|
  vbar:                                      0.917     0.917   0.2% |
 Orthonormalize:                             0.053     0.000   0.0% |
  calc_s_matrix:                             0.012     0.012   0.0% |
  inverse-cholesky:                          0.002     0.002   0.0% |
  projections:                               0.001     0.001   0.0% |
  rotate_psi_s:                              0.038     0.038   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.484     4.484   1.1% |
-------------------------------------------------------------------
Total:                                               395.375 100.0%

Memory usage: 1.08 GiB
Date: Thu Jul 13 21:11:49 2023
