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

User:   aes38@compute-52
Date:   Thu Jul 20 14:11:49 2023
Arch:   x86_64
Pid:    356489
CWD:    /users/home/aes38/Rydberg/new/water/pbe/lcao
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_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:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {constraints: None,
                functional_settings: ks,
                linesearch_algo: {'name': 'swc-awc', 'max_iter': 3, 'searchdirtype': 'quasi-newton', 'eps_dx': 1e-10, 'eps_df': 1e-10, 'c1': 0.0001, 'c2': 0.9},
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm,
                need_localization: False,
                orthonormalization: gramschmidt,
                representation: sparse,
                searchdir_algo: {'name': 'l-bfgs-p', 'memory': 3, 'beta_0': 1.0},
                update_precond_counter: 1000,
                update_ref_orbs_counter: 20,
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: lcao
  nbands: nao
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  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
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # 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: LCAO
  Diagonalizer: Serial LAPACK
  Atomic Correction: dense with blas
  Data-type: float
 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm with preconditioning
       Line search: Inexact line search based on cubic interpolation,
                    strong and approximate Wolfe conditions
       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*144*136 grid
  Fine grid: 264*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 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, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 433.85 MiB
Attribute error: AttributeError("'ETDM' object has no attribute 'estimate_memory'")
Some object probably lacks estimate_memory() method
Memory breakdown may be incomplete
  Calculator: 150.92 MiB
    Density: 84.62 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 62.63 MiB
      Arrays: 62.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 3.67 MiB
      C [qnM]: 0.01 MiB
      S, T [2 x qmm]: 0.02 MiB
      P [aqMi]: 0.00 MiB
      BasisFunctions: 3.63 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 x 2

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 40
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
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 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 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   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:12:19   -13.997078  +0.36  -0.78    +0.0000
iter:   2 14:12:24   -14.032577  -0.43  -1.87    +0.0000
iter:   3 14:12:30   -14.034073  -1.71  -2.74    +0.0000
iter:   4 14:12:35   -14.034290c -2.70  -3.21    +0.0000
iter:   5 14:12:40   -14.034309c -3.53  -3.72    +0.0000
iter:   6 14:12:46   -14.034310c -3.62  -3.95    +0.0000
iter:   7 14:12:52   -14.034311c -4.32  -4.14c   +0.0000
iter:   8 14:12:57   -14.034311c -5.64  -4.67c   +0.0000
iter:   9 14:13:03   -14.034311c -6.59  -5.48c   +0.0000
iter:  10 14:13:08   -14.034311c -7.45c -5.84c   +0.0000

Occupied states converged after 12 e/g evaluations

Converged after 10 iterations.

Dipole moment: (0.000000, 0.000000, -0.380589) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.000000)
   1 H  ( 0.000000,  0.000000, -0.000000)
   2 H  ( 0.000000,  0.000000,  0.000000)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +14.956050
Potential:      -16.331665
External:        +0.000000
XC:             -12.744530
Entropy (-ST):   +0.000000
Local:           +0.085835
SIC:             +0.000000
--------------------------
Free energy:    -14.034311
Extrapolated:   -14.034311

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.45689    1.00000    -25.45689    1.00000
    1    -13.25800    1.00000    -13.25800    1.00000
    2     -9.36934    1.00000     -9.36934    1.00000
    3     -7.24914    1.00000     -7.24914    1.00000
    4     -0.90925    0.00000     -0.90925    0.00000
    5      0.53803    0.00000      0.53803    0.00000
    6      2.56073    0.00000      2.56073    0.00000
    7      3.01729    0.00000      3.01729    0.00000
    8      3.33564    0.00000      3.33564    0.00000
    9      3.70764    0.00000      3.70764    0.00000
   10      4.57607    0.00000      4.57607    0.00000
   11      5.67244    0.00000      5.67244    0.00000
   12      7.15421    0.00000      7.15421    0.00000
   13      7.50607    0.00000      7.50607    0.00000
   14      8.30483    0.00000      8.30483    0.00000
   15     11.57025    0.00000     11.57025    0.00000
   16     12.98819    0.00000     12.98819    0.00000
   17     13.61909    0.00000     13.61909    0.00000
   18     16.24646    0.00000     16.24646    0.00000
   19     19.29285    0.00000     19.29285    0.00000
   20     23.53865    0.00000     23.53865    0.00000
   21     23.84067    0.00000     23.84067    0.00000
   22     24.79745    0.00000     24.79745    0.00000
   23     27.64443    0.00000     27.64443    0.00000
   24     30.61448    0.00000     30.61448    0.00000
   25     31.86781    0.00000     31.86781    0.00000
   26     33.08311    0.00000     33.08311    0.00000
   27     45.13737    0.00000     45.13737    0.00000
   28     46.26798    0.00000     46.26798    0.00000
   29     48.76661    0.00000     48.76661    0.00000
   30     54.13156    0.00000     54.13156    0.00000
   31     54.53366    0.00000     54.53366    0.00000
   32     57.68704    0.00000     57.68704    0.00000
   33     58.42595    0.00000     58.42595    0.00000
   34     64.34742    0.00000     64.34742    0.00000
   35     86.64445    0.00000     86.64445    0.00000
   36     86.92792    0.00000     86.92792    0.00000
   37     87.33511    0.00000     87.33511    0.00000
   38     94.11147    0.00000     94.11147    0.00000
   39    100.88049    0.00000    100.88049    0.00000

Fermi level: -4.07920

Gap: 6.340 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 ground.gpw (mode='')

Timing:                               incl.     excl.
------------------------------------------------------------
Basic WFS set positions:              0.000     0.000   0.0% |
Basis functions set positions:        0.064     0.064   0.1% |
LCAO WFS Initialize:                  5.113     0.340   0.4% |
 Hamiltonian:                         4.773     0.007   0.0% |
  Atomic:                             0.000     0.000   0.0% |
   XC Correction:                     0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:      0.001     0.001   0.0% |
  Communicate:                        0.143     0.143   0.2% |
  Hartree integrate/restrict:         0.167     0.167   0.2% |
  Initialize Hamiltonian:             0.000     0.000   0.0% |
  Poisson:                            1.024     0.044   0.1% |
   Communicate from 1D:               0.143     0.143   0.2% |
   Communicate from 2D:               0.150     0.150   0.2% |
   Communicate to 1D:                 0.120     0.120   0.1% |
   Communicate to 2D:                 0.279     0.279   0.3% |
   FFT 1D:                            0.087     0.087   0.1% |
   FFT 2D:                            0.200     0.200   0.2% |
  XC 3D grid:                         3.401     3.401   4.0% |-|
  vbar:                               0.029     0.029   0.0% |
P tci:                                0.000     0.000   0.0% |
SCF-cycle:                           71.312     0.549   0.6% |
 Density:                             0.397     0.000   0.0% |
  Atomic density matrices:            0.047     0.047   0.1% |
  Mix:                                0.307     0.307   0.4% |
  Multipole moments:                  0.000     0.000   0.0% |
  Normalize:                          0.002     0.002   0.0% |
  Pseudo density:                     0.041     0.003   0.0% |
   Calculate density matrix:          0.000     0.000   0.0% |
   Construct density:                 0.037     0.037   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:           64.906     0.003   0.0% |
  Broadcast gradients:                0.000     0.000   0.0% |
  Calculate gradients:                1.415     0.005   0.0% |
   Construct Gradient Matrix:         0.024     0.017   0.0% |
    Residual:                         0.007     0.007   0.0% |
   DenseAtomicCorrection:             0.002     0.002   0.0% |
   Distribute overlap matrix:         0.765     0.765   0.9% |
   Potential matrix:                  0.619     0.619   0.7% |
  Density:                            4.583     0.000   0.0% |
   Atomic density matrices:           0.309     0.309   0.4% |
   Mix:                               3.283     3.283   3.9% |-|
   Multipole moments:                 0.168     0.168   0.2% |
   Normalize:                         0.118     0.118   0.1% |
   Pseudo density:                    0.705     0.075   0.1% |
    Calculate density matrix:         0.002     0.002   0.0% |
    Construct density:                0.627     0.627   0.7% |
    Symmetrize density:               0.001     0.001   0.0% |
  Get Search Direction:               0.003     0.003   0.0% |
  Hamiltonian:                       58.626     0.054   0.1% |
   Atomic:                            0.003     0.003   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.006     0.006   0.0% |
   Communicate:                       1.383     1.383   1.6% ||
   Hartree integrate/restrict:        2.251     2.251   2.6% ||
   New Kinetic Energy:                0.074     0.072   0.1% |
    Pseudo part:                      0.002     0.002   0.0% |
   Poisson:                          11.383     0.425   0.5% |
    Communicate from 1D:              1.985     1.985   2.3% ||
    Communicate from 2D:              2.252     2.252   2.6% ||
    Communicate to 1D:                1.715     1.715   2.0% ||
    Communicate to 2D:                2.082     2.082   2.4% ||
    FFT 1D:                           0.718     0.718   0.8% |
    FFT 2D:                           2.206     2.206   2.6% ||
   XC 3D grid:                       43.229    43.229  50.8% |-------------------|
   vbar:                              0.242     0.242   0.3% |
  Preconditioning::                   0.002     0.002   0.0% |
  Unitary rotation:                   0.274     0.003   0.0% |
   Broadcast u_nn:                    0.255     0.255   0.3% |
   Calculate projections:             0.001     0.001   0.0% |
   Pade Approximants:                 0.016     0.016   0.0% |
 Get canonical representation:        0.098     0.001   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Diagonalize and rotate:             0.001     0.001   0.0% |
  Distribute overlap matrix:          0.060     0.060   0.1% |
  Potential matrix:                   0.036     0.036   0.0% |
 Hamiltonian:                         5.261     0.016   0.0% |
  Atomic:                             0.000     0.000   0.0% |
   XC Correction:                     0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:      0.000     0.000   0.0% |
  Communicate:                        0.152     0.152   0.2% |
  Hartree integrate/restrict:         0.238     0.238   0.3% |
  New Kinetic Energy:                 0.019     0.019   0.0% |
   Pseudo part:                       0.000     0.000   0.0% |
  Poisson:                            0.995     0.049   0.1% |
   Communicate from 1D:               0.171     0.171   0.2% |
   Communicate from 2D:               0.144     0.144   0.2% |
   Communicate to 1D:                 0.088     0.088   0.1% |
   Communicate to 2D:                 0.294     0.294   0.3% |
   FFT 1D:                            0.110     0.110   0.1% |
   FFT 2D:                            0.138     0.138   0.2% |
  XC 3D grid:                         3.830     3.830   4.5% |-|
  vbar:                               0.011     0.011   0.0% |
 LCAO eigensolver:                    0.100     0.001   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.055     0.055   0.1% |
  Orbital Layouts:                    0.008     0.008   0.0% |
  Potential matrix:                   0.035     0.035   0.0% |
ST tci:                               0.002     0.002   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
TCI: Evaluate splines:                0.595     0.595   0.7% |
mktci:                                0.015     0.015   0.0% |
Other:                                7.958     7.958   9.4% |---|
------------------------------------------------------------
Total:                                         85.059 100.0%

Memory usage: 716.25 MiB
Date: Thu Jul 20 14:13:14 2023
