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

User:   aes38@compute-32
Date:   Thu Jul 13 21:06:48 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: {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: 753.70 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: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
             .------------------------------------------------.  
            /|                                                |  
           / |                                                |  
          /  |                                                |  
         /   |                                                |  
        /    |                                                |  
       /     |                                                |  
      /      |                                                |  
     /       |                                                |  
    /        |                                                |  
   /         |                                                |  
  /          |                                                |  
 *           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                 NH                             |  
 |           |               H   H                            |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           .------------------------------------------------.  
 |          /                                                /   
 |         /                                                /    
 |        /                                                /     
 |       /                                                /      
 |      /                                                /       
 |     /                                                /        
 |    /                                                /         
 |   /                                                /          
 |  /                                                /           
 | /                                                /            
 |/                                                /             
 *------------------------------------------------*              

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 21:06:53   -19.606603  -8.16c      c   -0.0000
iter:   2 21:06:56   -19.606603  -8.59c      c   -0.0000
iter:   3 21:06:59   -19.606603c -7.97c      c   +0.0000

Occupied states converged after 3 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  21:07:00   -1.387493     1.6e+01
iter:   2  21:07:01   -1.398024     3.5e+00
iter:   3  21:07:01   -1.406034     4.8e+01
iter:   4  21:07:02   -1.436892     1.1e+01
iter:   5  21:07:02   -1.434885     5.7e+01
iter:   6  21:07:03   -1.450247     4.4e+01
iter:   7  21:07:04   -1.471918     1.3e+00
iter:   8  21:07:04   -1.438765     1.1e+02
iter:   9  21:07:05   -1.471724     2.3e+01
iter:  10  21:07:06   -1.459551     6.0e+01
iter:  11  21:07:06   -1.475508     1.2e+01
iter:  12  21:07:07   -1.440017     1.2e+02
iter:  13  21:07:08   -1.463345     4.0e+01
iter:  14  21:07:08   -1.380108     2.8e+02
iter:  15  21:07:09   -1.381152     2.8e+02
iter:  16  21:07:10   -1.368280     3.4e+02
iter:  17  21:07:10   -1.445679     1.1e+02
iter:  18  21:07:11   -1.442550     1.2e+02
iter:  19  21:07:11   -1.482102     6.3e+00
iter:  20  21:07:12   -1.483868     1.7e+00
iter:  21  21:07:13   -1.475771     2.7e+01
iter:  22  21:07:13   -1.478951     1.8e+01
iter:  23  21:07:14   -1.251427     7.0e+02
iter:  24  21:07:15   -1.448412     1.1e+02
iter:  25  21:07:15   -1.484296     1.9e+00
iter:  26  21:07:16   -1.483763     3.3e+00
iter:  27  21:07:17   -1.424455     1.7e+02
iter:  28  21:07:17   -1.437466     1.3e+02
iter:  29  21:07:18   -1.460373     6.5e+01
iter:  30  21:07:18   -1.477145     1.3e+01
iter:  31  21:07:19   -1.450940     9.1e+01
iter:  32  21:07:20   -1.468621     3.8e+01
iter:  33  21:07:20   -1.474725     2.0e+01
iter:  34  21:07:21   -1.479218     7.0e+00
iter:  35  21:07:22   -1.478569     8.8e+00
iter:  36  21:07:22   -1.480221     3.6e+00
iter:  37  21:07:23   -1.474153     2.0e+01
iter:  38  21:07:23   -1.480929     3.9e-01
iter:  39  21:07:24   -1.480593     1.8e+00
iter:  40  21:07:25   -1.455156     7.7e+01
iter:  41  21:07:25   -1.479136     5.1e+00
iter:  42  21:07:26   -1.478714     6.4e+00
iter:  43  21:07:27   -1.476749     1.1e+01
iter:  44  21:07:27   -1.479090     2.0e+00
iter:  45  21:07:28   -1.479007     1.5e-01
iter:  46  21:07:29   -1.478489     1.3e+00
iter:  47  21:07:29   -1.477769     1.7e+00
iter:  48  21:07:30   -1.435998     1.3e+02
iter:  49  21:07:31   -1.472459     1.5e+01
iter:  50  21:07:31   -1.474235     1.1e+01
iter:  51  21:07:32   -1.476326     4.3e+00
iter:  52  21:07:32   -1.477407     5.6e-01
iter:  53  21:07:33   -1.476347     3.4e+00
iter:  54  21:07:34   -1.477135     1.2e+00
iter:  55  21:07:34   -1.477501     2.3e-01
iter:  56  21:07:35   -1.477459     4.0e-01
iter:  57  21:07:36   -1.477288     9.1e-01
iter:  58  21:07:36   -1.477104     1.4e+00
iter:  59  21:07:37   -1.477034     1.4e+00
iter:  60  21:07:38   -1.477114     6.1e-01
iter:  61  21:07:38   -1.477369     4.9e-02
iter:  62  21:07:39   -1.477410     3.8e-02
iter:  63  21:07:39   -1.477061     1.1e+00
iter:  64  21:07:40   -1.476268     3.3e+00
iter:  65  21:07:41   -1.477337     3.6e-02
iter:  66  21:07:41   -1.477080     7.0e-01
iter:  67  21:07:42   -1.477033     7.1e-01
iter:  68  21:07:43   -1.477057     4.1e-01
iter:  69  21:07:43   -1.477220     8.2e-03
iter:  70  21:07:44   -1.477229     1.1e-02
iter:  71  21:07:45   -1.477199     8.5e-02
iter:  72  21:07:45   -1.475977     3.6e+00
iter:  73  21:07:46   -1.477150     1.0e-01
iter:  74  21:07:46   -1.477160     4.1e-02
iter:  75  21:07:47   -1.477093     1.7e-01
iter:  76  21:07:48   -1.477101     6.7e-02
iter:  77  21:07:48   -1.477096     2.9e-02
iter:  78  21:07:49   -1.477112     1.7e-03
iter:  79  21:07:50   -1.477115     3.3e-03
iter:  80  21:07:50   -1.477107     1.6e-02
iter:  81  21:07:51   -1.476963     4.1e-01
iter:  82  21:07:52   -1.477094     1.3e-02
iter:  83  21:07:52   -1.477096     1.8e-04

LUMO converged after 83 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:        +20.454636
Potential:      -23.070795
External:        +0.000000
XC:             -17.246950
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      0.31705    0.00000      0.31705    0.00000
    6      0.31763    0.00000      0.31763    0.00000
    7      0.41193    0.00000      0.41189    0.00000
    8      0.55564    0.00000      0.55565    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 uncon.gpw (mode='')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.111     0.111   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.073     0.009   0.0% |
 Atomic:                                     0.052     0.052   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.008     0.008   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Hartree integrate/restrict:                 0.123     0.123   0.1% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.893     0.038   0.0% |
  Communicate from 1D:                       0.128     0.128   0.1% |
  Communicate from 2D:                       0.107     0.107   0.1% |
  Communicate to 1D:                         0.138     0.138   0.1% |
  Communicate to 2D:                         0.165     0.165   0.1% |
  FFT 1D:                                    0.105     0.105   0.1% |
  FFT 2D:                                    0.212     0.212   0.1% |
 XC 3D grid:                                 2.917     2.917   1.7% ||
 vbar:                                       0.025     0.025   0.0% |
LCAO initialization:                         0.071     0.045   0.0% |
 LCAO eigensolver:                           0.004     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:                               0.016     0.016   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:                                     0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 161.611     0.303   0.2% |
 Apply hamiltonian:                          0.403     0.403   0.2% |
 CG:                                        53.021    14.927   8.8% |---|
  Apply hamiltonian:                         4.952     4.952   2.9% ||
  CG: orthonormalize:                       28.815    26.812  15.8% |-----|
   CG: overlap:                              1.969     1.969   1.2% |
   CG: overlap2:                             0.034     0.034   0.0% |
  Subspace diag:                             4.326     0.003   0.0% |
   calc_h_matrix:                            3.480     0.389   0.2% |
    Apply hamiltonian:                       3.090     3.090   1.8% ||
   diagonalize:                              0.040     0.040   0.0% |
   rotate_psi:                               0.804     0.804   0.5% |
 Density:                                    2.376     0.001   0.0% |
  Atomic density matrices:                   0.021     0.021   0.0% |
  Mix:                                       2.107     2.107   1.2% |
  Multipole moments:                         0.005     0.005   0.0% |
  Pseudo density:                            0.243     0.243   0.1% |
   Symmetrize density:                       0.001     0.001   0.0% |
 Direct Minimisation step:                  62.266     4.413   2.6% ||
  Apply hamiltonian:                         0.508     0.508   0.3% |
  Density:                                   0.264     0.000   0.0% |
   Atomic density matrices:                  0.004     0.004   0.0% |
   Mix:                                      0.221     0.221   0.1% |
   Multipole moments:                        0.000     0.000   0.0% |
   Pseudo density:                           0.039     0.039   0.0% |
    Symmetrize density:                      0.000     0.000   0.0% |
  Get Search Direction:                     35.361    35.361  20.9% |-------|
  Hamiltonian:                               6.479     0.010   0.0% |
   Atomic:                                   0.096     0.096   0.1% |
    XC Correction:                           0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:            0.006     0.006   0.0% |
   Communicate:                              0.075     0.075   0.0% |
   Hartree integrate/restrict:               0.234     0.234   0.1% |
   New Kinetic Energy:                       0.226     0.226   0.1% |
   Poisson:                                  1.226     0.048   0.0% |
    Communicate from 1D:                     0.205     0.205   0.1% |
    Communicate from 2D:                     0.181     0.181   0.1% |
    Communicate to 1D:                       0.170     0.170   0.1% |
    Communicate to 2D:                       0.217     0.217   0.1% |
    FFT 1D:                                  0.160     0.160   0.1% |
    FFT 2D:                                  0.245     0.245   0.1% |
   XC 3D grid:                               4.576     4.576   2.7% ||
   vbar:                                     0.031     0.031   0.0% |
  LUMO gradient:                            11.851     4.394   2.6% ||
   Apply hamiltonian:                        7.456     7.456   4.4% |-|
  Orthonormalize:                            3.390     0.022   0.0% |
   Orthonormalize:                           0.032     0.000   0.0% |
    calc_s_matrix:                           0.010     0.010   0.0% |
    inverse-cholesky:                        0.001     0.001   0.0% |
    projections:                             0.001     0.001   0.0% |
    rotate_psi_s:                            0.021     0.021   0.0% |
   calc_s_matrix:                            1.056     1.056   0.6% |
   inverse-cholesky:                         0.086     0.086   0.1% |
   projections:                              0.114     0.114   0.1% |
   rotate_psi_s:                             2.080     2.080   1.2% |
 Hamiltonian:                               43.205     0.060   0.0% |
  Atomic:                                    0.608     0.608   0.4% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.052     0.052   0.0% |
  Communicate:                               0.430     0.430   0.3% |
  Hartree integrate/restrict:                1.434     1.434   0.8% |
  New Kinetic Energy:                        0.073     0.073   0.0% |
  Poisson:                                   8.571     0.354   0.2% |
   Communicate from 1D:                      1.353     1.353   0.8% |
   Communicate from 2D:                      1.264     1.264   0.7% |
   Communicate to 1D:                        1.297     1.297   0.8% |
   Communicate to 2D:                        1.538     1.538   0.9% |
   FFT 1D:                                   1.056     1.056   0.6% |
   FFT 2D:                                   1.709     1.709   1.0% |
  XC 3D grid:                               31.774    31.774  18.7% |------|
  vbar:                                      0.202     0.202   0.1% |
 Orthonormalize:                             0.036     0.000   0.0% |
  calc_s_matrix:                             0.011     0.011   0.0% |
  inverse-cholesky:                          0.001     0.001   0.0% |
  projections:                               0.001     0.001   0.0% |
  rotate_psi_s:                              0.023     0.023   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       3.650     3.650   2.2% ||
-------------------------------------------------------------------
Total:                                               169.516 100.0%

Memory usage: 1.08 GiB
Date: Thu Jul 13 21:07:55 2023
