
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-85
Date:   Thu Sep 28 23:52:11 2023
Arch:   x86_64
Pid:    2094687
CWD:    /users/home/aes38/Rydberg/new/water/TPSS
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: True,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: TPSS

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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: 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*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 TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 394.92 MiB
  Calculator: 232.20 MiB
    Density: 84.62 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 69.70 MiB
      Arrays: 62.60 MiB
      XC: 7.08 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 77.88 MiB
      Arrays psit_nG: 66.05 MiB
      Eigensolver: 11.80 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: 3
Number of atomic orbitals: 23
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:
  14 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 23:53:57    70.301767  +2.73  -1.03    +0.0000
iter:   2 23:54:36    55.571919  +2.73  -1.16    +0.0000
iter:   3 23:55:13    41.645290  +2.70  -1.15    -0.0000
iter:   4 23:55:51    28.720786  +2.66  -1.15    -0.0000
iter:   5 23:56:29    16.947590  +2.58  -1.15    -0.0000
iter:   6 23:57:10     6.481151  +2.47  -1.16    +0.0000
iter:   7 23:57:52    -2.342682  +2.29  -1.18    +0.0000
iter:   8 23:58:33    -9.121043  +2.03  -1.21    -0.0000
iter:   9 23:59:15   -13.668552  +1.62  -1.27    -0.0000
iter:  10 23:59:55   -16.099124  +1.12  -1.33    -0.0000
iter:  11 00:00:38   -16.497004  +2.08  -1.40    +0.0000
iter:  12 00:01:20   -15.652491  +2.63  -2.09    -0.0000
iter:  13 00:02:01   -16.831632  +0.77  -2.45    +0.0000
iter:  14 00:02:39   -16.852838  -0.32  -2.87    +0.0000
iter:  15 00:03:24   -16.862888  -0.53  -2.42    +0.0000
iter:  16 00:04:09   -16.863436  -0.26  -2.92    +0.0000
iter:  17 00:04:50   -16.860765c +0.19  -3.12    -0.0000
iter:  18 00:05:33   -16.865138  -1.94  -3.50    -0.0000
iter:  19 00:06:14   -16.865184  -3.31  -4.25c   +0.0000
iter:  20 00:06:44   -16.865192c -2.24  -3.79    -0.0000
iter:  21 00:07:12   -16.865135c -1.55  -4.25c   -0.0000
iter:  22 00:07:38   -16.865209c -3.47  -4.61c   +0.0000
iter:  23 00:08:03   -16.865210c -4.44  -5.24c   +0.0000
iter:  24 00:08:15   -16.865210c -4.37  -4.87c   -0.0000
iter:  25 00:08:28   -16.865210c -4.06  -5.31c   +0.0000
iter:  26 00:08:40   -16.865210c -5.93  -5.92c   +0.0000
iter:  27 00:08:52   -16.865210c -6.44  -6.12c   -0.0000
iter:  28 00:09:04   -16.865210c -6.33  -6.08c   +0.0000
iter:  29 00:09:15   -16.865210c -5.48  -6.18c   -0.0000
iter:  30 00:09:27   -16.865210c -7.75c -6.72c   -0.0000

Occupied states converged after 31 e/g evaluations
Unoccupied states are not converged.

Converged after 30 iterations.

Dipole moment: (0.000000, 0.000000, -0.373489) |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:        +18.247404
Potential:      -19.950699
External:        +0.000000
XC:             -15.514677
Entropy (-ST):   +0.000000
Local:           +0.352761
SIC:             +0.000000
--------------------------
Free energy:    -16.865210
Extrapolated:   -16.865210

Spin contamination: 0.000000 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.94591    1.00000    -25.94591    1.00000
    1    -13.35243    1.00000    -13.35243    1.00000
    2     -9.46890    1.00000     -9.46890    1.00000
    3     -7.35047    1.00000     -7.35047    1.00000
    4      1.54039    0.00000      1.54039    0.00000
    5      3.59119    0.00000      3.59119    0.00000
    6     11.38740    0.00000     11.38740    0.00000
    7     13.18023    0.00000     13.18023    0.00000
    8     16.83567    0.00000     16.83567    0.00000
    9     17.34614    0.00000     17.34614    0.00000
   10     22.07552    0.00000     22.07552    0.00000
   11     22.64211    0.00000     22.64211    0.00000
   12     23.00822    0.00000     23.00822    0.00000
   13     27.12524    0.00000     27.12524    0.00000

Fermi level: 4.74149

Gap: 7.796 eV
Transition (v -> c):
  (s=0, k=0, n=5, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=6, [0.00, 0.00, 0.00])
Writing to ground.gpw (mode='all')

Timing:                               incl.     excl.
------------------------------------------------------------
Hamiltonian:                         17.650     0.019   0.0% |
 Atomic:                              0.001     0.001   0.0% |
  XC Correction:                      0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:       0.015     0.015   0.0% |
 Communicate:                         0.647     0.647   0.1% |
 Hartree integrate/restrict:          0.266     0.266   0.0% |
 Initialize Hamiltonian:              0.000     0.000   0.0% |
 Poisson:                             0.955     0.049   0.0% |
  Communicate from 1D:                0.157     0.157   0.0% |
  Communicate from 2D:                0.136     0.136   0.0% |
  Communicate to 1D:                  0.131     0.131   0.0% |
  Communicate to 2D:                  0.180     0.180   0.0% |
  FFT 1D:                             0.094     0.094   0.0% |
  FFT 2D:                             0.209     0.209   0.0% |
 XC 3D grid:                         15.720    15.720   1.5% ||
 vbar:                                0.027     0.027   0.0% |
LCAO initialization:                  0.474     0.342   0.0% |
 LCAO eigensolver:                    0.072     0.001   0.0% |
  Calculate projections:              0.000     0.000   0.0% |
  DenseAtomicCorrection:              0.000     0.000   0.0% |
  Distribute overlap matrix:          0.017     0.017   0.0% |
  Orbital Layouts:                    0.049     0.049   0.0% |
  Potential matrix:                   0.006     0.006   0.0% |
 LCAO to grid:                        0.036     0.036   0.0% |
 Set positions (LCAO WFS):            0.024     0.021   0.0% |
  Basic WFS set positions:            0.000     0.000   0.0% |
  Basis functions set positions:      0.000     0.000   0.0% |
  P tci:                              0.000     0.000   0.0% |
  ST tci:                             0.001     0.001   0.0% |
  mktci:                              0.001     0.001   0.0% |
SCF-cycle:                         1016.953     1.404   0.1% |
 Apply hamiltonian:                   2.014     2.014   0.2% |
 Density:                             0.100     0.000   0.0% |
  Atomic density matrices:            0.003     0.003   0.0% |
  Mix:                                0.078     0.078   0.0% |
  Multipole moments:                  0.000     0.000   0.0% |
  Pseudo density:                     0.018     0.018   0.0% |
   Symmetrize density:                0.000     0.000   0.0% |
 Direct Minimisation step:          996.016    25.679   2.5% ||
  Apply hamiltonian:                208.591   208.591  19.9% |-------|
  Density:                           10.088     0.001   0.0% |
   Atomic density matrices:           0.827     0.827   0.1% |
   Mix:                               7.880     7.880   0.8% |
   Multipole moments:                 0.328     0.328   0.0% |
   Pseudo density:                    1.052     1.051   0.1% |
    Symmetrize density:               0.001     0.001   0.0% |
  Get Search Direction:             200.722   200.722  19.2% |-------|
  Hamiltonian:                      546.306     0.162   0.0% |
   Atomic:                            0.009     0.009   0.0% |
    XC Correction:                    0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:     0.017     0.017   0.0% |
   Communicate:                       8.092     8.092   0.8% |
   Hartree integrate/restrict:        5.086     5.086   0.5% |
   New Kinetic Energy:               11.401    11.401   1.1% |
   Poisson:                          23.903     1.156   0.1% |
    Communicate from 1D:              3.687     3.687   0.4% |
    Communicate from 2D:              3.631     3.631   0.3% |
    Communicate to 1D:                3.369     3.369   0.3% |
    Communicate to 2D:                3.860     3.860   0.4% |
    FFT 1D:                           2.423     2.423   0.2% |
    FFT 2D:                           5.776     5.776   0.6% |
   XC 3D grid:                      497.091   497.091  47.4% |------------------|
   vbar:                              0.546     0.546   0.1% |
  Orthonormalize:                     4.614     0.009   0.0% |
   Orthonormalize:                    0.179     0.000   0.0% |
    calc_s_matrix:                    0.047     0.047   0.0% |
    inverse-cholesky:                 0.051     0.051   0.0% |
    projections:                      0.001     0.001   0.0% |
    rotate_psi_s:                     0.081     0.081   0.0% |
   calc_s_matrix:                     1.028     1.028   0.1% |
   inverse-cholesky:                  1.639     1.639   0.2% |
   projections:                       0.018     0.018   0.0% |
   rotate_psi_s:                      1.741     1.741   0.2% |
  projections:                        0.016     0.016   0.0% |
 Hamiltonian:                         8.919     0.003   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:                        0.129     0.129   0.0% |
  Hartree integrate/restrict:         0.076     0.076   0.0% |
  New Kinetic Energy:                 0.069     0.069   0.0% |
  Poisson:                            0.432     0.017   0.0% |
   Communicate from 1D:               0.065     0.065   0.0% |
   Communicate from 2D:               0.063     0.063   0.0% |
   Communicate to 1D:                 0.058     0.058   0.0% |
   Communicate to 2D:                 0.063     0.063   0.0% |
   FFT 1D:                            0.048     0.048   0.0% |
   FFT 2D:                            0.119     0.119   0.0% |
  XC 3D grid:                         8.200     8.200   0.8% |
  vbar:                               0.010     0.010   0.0% |
 Subspace diag:                       8.500     0.000   0.0% |
  calc_h_matrix:                      8.394     0.059   0.0% |
   Apply hamiltonian:                 8.335     8.335   0.8% |
  diagonalize:                        0.040     0.040   0.0% |
  rotate_psi:                         0.065     0.065   0.0% |
 projections:                         0.000     0.000   0.0% |
Set symmetry:                         0.000     0.000   0.0% |
Other:                               12.761    12.761   1.2% |
------------------------------------------------------------
Total:                                       1047.839 100.0%

Memory usage: 1.61 GiB
Date: Fri Sep 29 00:09:39 2023
