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

User:   aes38@compute-32
Date:   Thu Jul 13 16:44:14 2023
Arch:   x86_64
Pid:    3653111
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: False,
                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: -10
  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: 401.35 MiB
  Calculator: 200.10 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: 69.17 MiB
      Arrays psit_nG: 58.67 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: 14
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
  7 bands from random numbers

             .------------------------------------------------.  
            /|                                                |  
           / |                                                |  
          /  |                                                |  
         /   |                                                |  
        /    |                                                |  
       /     |                                                |  
      /      |                                                |  
     /       |                                                |  
    /        |                                                |  
   /         |                                                |  
  /          |                                                |  
 *           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                 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 16:44:21   -12.680110  +1.78       c   -0.0000
iter:   2 16:44:24   -16.435297  +1.47       c   -0.0000
iter:   3 16:44:27   -19.157319  +0.81       c   -0.0000
iter:   4 16:44:29   -19.575203  +0.49       c   +0.0000
iter:   5 16:44:32   -19.518675  +1.37       c   +0.0000
iter:   6 16:44:34   -19.602560  -0.23       c   +0.0000
iter:   7 16:44:37   -19.605349  -1.31       c   -0.0000
iter:   8 16:44:39   -19.606106c -1.27       c   -0.0000
iter:   9 16:44:42   -19.603524c +0.01       c   -0.0000
iter:  10 16:44:44   -19.606468c -1.54       c   -0.0000
iter:  11 16:44:46   -19.606567c -2.61       c   -0.0000
iter:  12 16:44:49   -19.606585c -2.61       c   +0.0000
iter:  13 16:44:51   -19.606537c -1.66       c   -0.0000
iter:  14 16:44:54   -19.606589c -2.39       c   +0.0000
iter:  15 16:44:56   -19.606601c -3.78       c   -0.0000
iter:  16 16:44:59   -19.606602c -4.19       c   -0.0000
iter:  17 16:45:01   -19.606602c -3.83       c   -0.0000
iter:  18 16:45:04   -19.606599c -2.95       c   -0.0000
iter:  19 16:45:06   -19.606602c -5.21       c   +0.0000
iter:  20 16:45:09   -19.606602c -6.01       c   -0.0000
iter:  21 16:45:11   -19.606603c -5.66       c   -0.0000
iter:  22 16:45:14   -19.606602c -5.04       c   -0.0000
iter:  23 16:45:16   -19.606603c -6.65       c   -0.0000
iter:  24 16:45:18   -19.606603c -8.07c      c   +0.0000

Occupied states converged after 24 e/g evaluations
Unoccupied states are not converged.

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:        +20.454609
Potential:      -23.070774
External:        +0.000000
XC:             -17.246944
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      4.11648    0.00000      4.11632    0.00000
    5      7.48178    0.00000      7.48180    0.00000
    6      7.48303    0.00000      7.48300    0.00000
    7     95.77630    0.00000     96.12725    0.00000
    8     96.01683    0.00000     96.78005    0.00000
    9     96.50602    0.00000     97.24298    0.00000
   10     97.14245    0.00000     97.37586    0.00000
   11     98.21796    0.00000     97.79214    0.00000
   12     98.56242    0.00000     98.18909    0.00000
   13     99.26905    0.00000     98.62461    0.00000

Fermi level: -1.03247

Gap: 10.298 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 unconverged.gpw (mode='')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                          1.598     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:                         0.016     0.016   0.0% |
 Hartree integrate/restrict:          0.051     0.051   0.1% |
 Initialize Hamiltonian:              0.000     0.000   0.0% |
 Poisson:                             0.349     0.018   0.0% |
  Communicate from 1D:                0.053     0.053   0.1% |
  Communicate from 2D:                0.047     0.047   0.1% |
  Communicate to 1D:                  0.058     0.058   0.1% |
  Communicate to 2D:                  0.060     0.060   0.1% |
  FFT 1D:                             0.038     0.038   0.1% |
  FFT 2D:                             0.075     0.075   0.1% |
 XC 3D grid:                          1.145     1.145   1.7% ||
 vbar:                                0.013     0.013   0.0% |
LCAO initialization:                  0.066     0.040   0.1% |
 LCAO eigensolver:                    0.003     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:                    0.000     0.000   0.0% |
  Potential matrix:                   0.002     0.002   0.0% |
 LCAO to grid:                        0.019     0.019   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:                           61.889     0.191   0.3% |
 Apply hamiltonian:                   0.348     0.348   0.5% |
 Density:                             0.075     0.000   0.0% |
  Atomic density matrices:            0.001     0.001   0.0% |
  Mix:                                0.062     0.062   0.1% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.012     0.012   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:           59.639     2.227   3.3% ||
  Apply hamiltonian:                  3.083     3.083   4.6% |-|
  Density:                            1.802     0.000   0.0% |
   Atomic density matrices:           0.016     0.016   0.0% |
   Mix:                               1.496     1.496   2.2% ||
   Multipole moments:                 0.002     0.002   0.0% |
   Pseudo density:                    0.288     0.287   0.4% |
    Symmetrize density:               0.000     0.000   0.0% |
  Get Search Direction:              17.313    17.313  25.9% |---------|
  Hamiltonian:                       34.061     0.061   0.1% |
   Atomic:                            0.424     0.424   0.6% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.014     0.014   0.0% |
   Communicate:                       0.289     0.289   0.4% |
   Hartree integrate/restrict:        1.154     1.154   1.7% ||
   New Kinetic Energy:                0.866     0.866   1.3% ||
   Poisson:                           6.867     0.301   0.4% |
    Communicate from 1D:              1.109     1.109   1.7% ||
    Communicate from 2D:              0.994     0.994   1.5% ||
    Communicate to 1D:                0.985     0.985   1.5% ||
    Communicate to 2D:                1.130     1.130   1.7% ||
    FFT 1D:                           0.775     0.775   1.2% |
    FFT 2D:                           1.573     1.573   2.3% ||
   XC 3D grid:                       24.190    24.190  36.1% |-------------|
   vbar:                              0.195     0.195   0.3% |
  Orthonormalize:                     1.154     0.004   0.0% |
   Orthonormalize:                    0.047     0.000   0.0% |
    calc_s_matrix:                    0.016     0.016   0.0% |
    inverse-cholesky:                 0.000     0.000   0.0% |
    projections:                      0.001     0.001   0.0% |
    rotate_psi_s:                     0.030     0.030   0.0% |
   calc_s_matrix:                     0.315     0.315   0.5% |
   inverse-cholesky:                  0.012     0.012   0.0% |
   projections:                       0.046     0.046   0.1% |
   rotate_psi_s:                      0.729     0.729   1.1% |
 Hamiltonian:                         1.403     0.003   0.0% |
  Atomic:                             0.018     0.018   0.0% |
   XC Correction:                     0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:      0.000     0.000   0.0% |
  Communicate:                        0.012     0.012   0.0% |
  Hartree integrate/restrict:         0.046     0.046   0.1% |
  New Kinetic Energy:                 0.036     0.036   0.1% |
  Poisson:                            0.281     0.012   0.0% |
   Communicate from 1D:               0.044     0.044   0.1% |
   Communicate from 2D:               0.040     0.040   0.1% |
   Communicate to 1D:                 0.040     0.040   0.1% |
   Communicate to 2D:                 0.045     0.045   0.1% |
   FFT 1D:                            0.033     0.033   0.0% |
   FFT 2D:                            0.067     0.067   0.1% |
  XC 3D grid:                         0.999     0.999   1.5% ||
  vbar:                               0.008     0.008   0.0% |
 Subspace diag:                       0.233     0.000   0.0% |
  calc_h_matrix:                      0.202     0.025   0.0% |
   Apply hamiltonian:                 0.176     0.176   0.3% |
  diagonalize:                        0.000     0.000   0.0% |
  rotate_psi:                         0.031     0.031   0.0% |
 projections:                         0.001     0.001   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                                3.401     3.401   5.1% |-|
------------------------------------------------------------
Total:                                         66.955 100.0%

Memory usage: 1.51 GiB
Date: Thu Jul 13 16:45:21 2023
