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

User:   aes38@compute-77
Date:   Thu Jul 20 15:41:01 2023
Arch:   x86_64
Pid:    2133535
CWD:    /users/home/aes38/Rydberg/new/water/pbe/lcao/secondext
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:
  eigensolver: {constraints: None,
                functional_settings: ks,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localizationtype: None,
                matrix_exp: pade-approx,
                name: etdm,
                need_localization: False,
                orthonormalization: gramschmidt,
                partial_diagonalizer: {'name': 'Davidson', 'logfile': None, 'fd_mode': 'forward', 'm': 20, 'h': 0.001, 'eps': 0.01, 'cap_krylov': True, 'gmf': True, 'remember_sp_order': True, 'sp_order': 2},
                representation: sparse,
                searchdir_algo: {'name': 'l-bfgs-p_gmf', 'memory': 3, 'beta_0': 1.0},
                update_precond_counter: 1000,
                update_ref_orbs_counter: 20,
                use_prec: True}
  occupations: {name: mom,
                numbers: [array([1., 1., 1., ..., 0., 0., 0.]), array([1., 1., 1., ..., 0., 0., 0.])],
                use_fixed_occupations: True}

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.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation with minimum mode following using exponential transformation.
       Search direction: L-BFGS algorithm with preconditioning with minimum mode following
       Partial diagonalizer: Finite difference generalized Davidson 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
 

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 701.06 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.

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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 15:42:06    -4.914713  +1.29  -0.99    -0.0000
iter:   2 15:42:37    -5.093999  +0.46  -1.43    -0.0000
iter:   3 15:42:44    -5.127233  -0.14  -1.91    -0.0000
iter:   4 15:42:55    -5.144549  -0.87  -1.86    -0.0000
iter:   5 15:43:15    -5.146082  -1.85  -2.61    -0.0000
iter:   6 15:43:23    -5.146358c -1.85  -2.85    -0.0000
iter:   7 15:43:35    -5.146416c -2.23  -3.01    -0.0000
iter:   8 15:43:43    -5.146445c -3.35  -3.53    -0.0000
iter:   9 15:43:52    -5.146450c -4.14  -3.97    -0.0000
iter:  10 15:44:01    -5.146451c -4.65  -4.21c   -0.0000
iter:  11 15:44:09    -5.146451c -5.35  -4.59c   -0.0000
iter:  12 15:44:18    -5.146451c -5.66  -4.52c   -0.0000
iter:  13 15:44:26    -5.146451c -5.47  -4.47c   -0.0000
iter:  14 15:44:35    -5.146451c -5.71  -4.44c   -0.0000
iter:  15 15:44:43    -5.146451c -6.30  -4.47c   -0.0000
iter:  16 15:44:52    -5.146451c -6.76  -4.76c   -0.0000
iter:  17 15:45:00    -5.146451c -7.12  -5.24c   -0.0000
iter:  18 15:45:09    -5.146451c -7.98c -5.56c   -0.0000

Occupied states converged after 91 e/g evaluations

Converged after 18 iterations.

Dipole moment: (-0.000000, -0.000007, 0.218250) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000012)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.592917)
   1 H  ( 0.000000,  0.000000,  0.020727)
   2 H  ( 0.000000,  0.000000,  0.020727)

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

Kinetic:        +15.570827
Potential:      -12.650632
External:        +0.000000
XC:              -8.157691
Entropy (-ST):   +0.000000
Local:           +0.091046
SIC:             +0.000000
--------------------------
Free energy:     -5.146451
Extrapolated:    -5.146451

Spin contamination: 0.945003 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.84633    1.00000    -32.26628    1.00000
    1    -18.48853    1.00000    -18.63748    1.00000
    2    -14.73184    1.00000    -15.44863    1.00000
    3    -11.79412    0.00000    -15.32253    1.00000
    4     -3.26412    0.00000     -2.43119    0.00000
    5     -1.77286    1.00000     -0.22389    0.00000
    6      0.60818    0.00000      1.27424    0.00000
    7      0.96082    0.00000      1.28578    0.00000
    8      1.27693    0.00000      2.30759    0.00000
    9      1.46302    0.00000      2.33102    0.00000
   10      2.70426    0.00000      3.60318    0.00000
   11      3.53650    0.00000      4.04252    0.00000
   12      4.76829    0.00000      5.44397    0.00000
   13      5.36679    0.00000      5.66543    0.00000
   14      6.10585    0.00000      6.34276    0.00000
   15      9.41209    0.00000     10.47911    0.00000
   16     10.18655    0.00000     11.13535    0.00000
   17     10.59495    0.00000     11.92689    0.00000
   18     13.27996    0.00000     13.96218    0.00000
   19     16.25244    0.00000     15.99815    0.00000
   20     19.88000    0.00000     19.02531    0.00000
   21     20.18619    0.00000     20.10255    0.00000
   22     21.15528    0.00000     20.78314    0.00000
   23     24.08232    0.00000     24.14611    0.00000
   24     26.92615    0.00000     25.09343    0.00000
   25     28.06361    0.00000     28.32050    0.00000
   26     29.18044    0.00000     28.76842    0.00000
   27     41.48148    0.00000     41.94213    0.00000
   28     42.61403    0.00000     42.78950    0.00000
   29     45.23871    0.00000     45.27589    0.00000
   30     50.10991    0.00000     49.69540    0.00000
   31     50.55305    0.00000     50.78185    0.00000
   32     53.89030    0.00000     54.10831    0.00000
   33     54.26093    0.00000     54.85616    0.00000
   34     60.39761    0.00000     60.24969    0.00000
   35     81.42798    0.00000     79.36179    0.00000
   36     81.63964    0.00000     80.30482    0.00000
   37     82.09366    0.00000     80.79727    0.00000
   38     89.38668    0.00000     87.70419    0.00000
   39     95.52916    0.00000     95.61440    0.00000

Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                 incl.     excl.
--------------------------------------------------------------
Basic WFS set positions:                0.001     0.000   0.0% |
 Redistribute:                          0.001     0.001   0.0% |
Basis functions set positions:          0.014     0.014   0.0% |
LCAO WFS Initialize:                    4.957     0.212   0.1% |
 Hamiltonian:                           4.745     0.010   0.0% |
  Atomic:                               0.001     0.001   0.0% |
   XC Correction:                       0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:        0.002     0.002   0.0% |
  Communicate:                          0.140     0.140   0.0% |
  Hartree integrate/restrict:           0.236     0.236   0.1% |
  Poisson:                              0.975     0.043   0.0% |
   Communicate from 1D:                 0.163     0.163   0.1% |
   Communicate from 2D:                 0.136     0.136   0.0% |
   Communicate to 1D:                   0.138     0.138   0.0% |
   Communicate to 2D:                   0.142     0.142   0.0% |
   FFT 1D:                              0.103     0.103   0.0% |
   FFT 2D:                              0.251     0.251   0.1% |
  XC 3D grid:                           3.354     3.354   1.1% |
  vbar:                                 0.025     0.025   0.0% |
P tci:                                  0.001     0.001   0.0% |
Redistribute:                           0.001     0.001   0.0% |
SCF-cycle:                            284.506     0.350   0.1% |
 Density:                               0.356     0.000   0.0% |
  Atomic density matrices:              0.018     0.018   0.0% |
  Mix:                                  0.272     0.272   0.1% |
  Multipole moments:                    0.000     0.000   0.0% |
  Normalize:                            0.004     0.004   0.0% |
  Pseudo density:                       0.063     0.005   0.0% |
   Calculate density matrix:            0.000     0.000   0.0% |
   Construct density:                   0.057     0.057   0.0% |
   Symmetrize density:                  0.000     0.000   0.0% |
 Direct Minimisation step:            278.615     0.009   0.0% |
  Broadcast gradients:                  0.001     0.001   0.0% |
  Calculate gradients:                  1.126     0.010   0.0% |
   Construct Gradient Matrix:           0.039     0.025   0.0% |
    Residual:                           0.015     0.015   0.0% |
   DenseAtomicCorrection:               0.003     0.003   0.0% |
   Distribute overlap matrix:           0.170     0.170   0.1% |
   Potential matrix:                    0.903     0.903   0.3% |
  Density:                              4.781     0.001   0.0% |
   Atomic density matrices:             0.234     0.234   0.1% |
   Mix:                                 3.522     3.522   1.2% |
   Multipole moments:                   0.005     0.005   0.0% |
   Normalize:                           0.054     0.054   0.0% |
   Pseudo density:                      0.965     0.061   0.0% |
    Calculate density matrix:           0.004     0.004   0.0% |
    Construct density:                  0.899     0.899   0.3% |
    Symmetrize density:                 0.001     0.001   0.0% |
  Get Search Direction:                 0.010     0.010   0.0% |
  Hamiltonian:                         77.651     0.119   0.0% |
   Atomic:                              0.009     0.008   0.0% |
    XC Correction:                      0.000     0.000   0.0% |
   Calculate atomic Hamiltonians:       0.015     0.015   0.0% |
   Communicate:                         1.830     1.830   0.6% |
   Hartree integrate/restrict:          2.710     2.710   0.9% |
   New Kinetic Energy:                  0.006     0.002   0.0% |
    Pseudo part:                        0.004     0.004   0.0% |
   Poisson:                            15.496     0.675   0.2% |
    Communicate from 1D:                2.257     2.257   0.8% |
    Communicate from 2D:                2.144     2.144   0.7% |
    Communicate to 1D:                  2.308     2.308   0.8% |
    Communicate to 2D:                  2.382     2.382   0.8% |
    FFT 1D:                             1.711     1.711   0.6% |
    FFT 2D:                             4.018     4.018   1.3% ||
   XC 3D grid:                         57.059    57.059  19.1% |-------|
   vbar:                                0.407     0.407   0.1% |
  Partial Hessian diagonalization:    194.988     0.053   0.0% |
   FD Hessian vector product:         194.816     0.025   0.0% |
    Calculate gradients:                2.410     0.020   0.0% |
     Construct Gradient Matrix:         0.082     0.051   0.0% |
      Residual:                         0.031     0.031   0.0% |
     DenseAtomicCorrection:             0.007     0.007   0.0% |
     Distribute overlap matrix:         0.357     0.357   0.1% |
     Potential matrix:                  1.944     1.944   0.6% |
    Density:                           20.410     0.004   0.0% |
     Atomic density matrices:           0.962     0.962   0.3% |
     Mix:                              15.001    15.001   5.0% |-|
     Multipole moments:                 0.024     0.024   0.0% |
     Normalize:                         0.220     0.220   0.1% |
     Pseudo density:                    4.199     0.272   0.1% |
      Calculate density matrix:         0.018     0.018   0.0% |
      Construct density:                3.906     3.906   1.3% ||
      Symmetrize density:               0.003     0.003   0.0% |
    Hamiltonian:                      171.877     0.258   0.1% |
     Atomic:                            0.017     0.016   0.0% |
      XC Correction:                    0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:     0.031     0.031   0.0% |
     Communicate:                       4.020     4.020   1.3% ||
     Hartree integrate/restrict:        5.976     5.976   2.0% ||
     New Kinetic Energy:                0.013     0.004   0.0% |
      Pseudo part:                      0.009     0.009   0.0% |
     Poisson:                          34.279     1.569   0.5% |
      Communicate from 1D:              4.828     4.828   1.6% ||
      Communicate from 2D:              4.795     4.795   1.6% ||
      Communicate to 1D:                5.023     5.023   1.7% ||
      Communicate to 2D:                5.374     5.374   1.8% ||
      FFT 1D:                           3.767     3.767   1.3% ||
      FFT 2D:                           8.922     8.922   3.0% ||
     XC 3D grid:                      126.417   126.417  42.2% |----------------|
     vbar:                              0.867     0.867   0.3% |
    Unitary rotation:                   0.094     0.012   0.0% |
     Broadcast u_nn:                    0.008     0.008   0.0% |
     Calculate projections:             0.003     0.003   0.0% |
     Pade Approximants:                 0.070     0.070   0.0% |
   Initial Krylov subspace:             0.066     0.063   0.0% |
    Modified Gram-Schmidt:              0.002     0.002   0.0% |
   Krylov subspace augmentation:        0.032     0.006   0.0% |
    Modified Gram-Schmidt:              0.024     0.024   0.0% |
    New directions:                     0.002     0.002   0.0% |
   Preconditioner calculation:          0.015     0.015   0.0% |
   Rayleigh matrix diagonalization:     0.003     0.003   0.0% |
   Rayleigh matrix formation:           0.001     0.001   0.0% |
   Residual calculation:                0.001     0.001   0.0% |
   Ritz vector calculation:             0.001     0.001   0.0% |
  Preconditioning::                     0.004     0.004   0.0% |
  Unitary rotation:                     0.045     0.005   0.0% |
   Broadcast u_nn:                      0.005     0.005   0.0% |
   Calculate projections:               0.001     0.001   0.0% |
   Pade Approximants:                   0.034     0.034   0.0% |
 Get canonical representation:          0.071     0.002   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Diagonalize and rotate:               0.002     0.002   0.0% |
  Distribute overlap matrix:            0.010     0.010   0.0% |
  Potential matrix:                     0.057     0.057   0.0% |
  Sort WFS:                             0.000     0.000   0.0% |
 Hamiltonian:                           5.071     0.010   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:                          0.111     0.111   0.0% |
  Hartree integrate/restrict:           0.192     0.192   0.1% |
  New Kinetic Energy:                   0.000     0.000   0.0% |
   Pseudo part:                         0.000     0.000   0.0% |
  Poisson:                              1.081     0.038   0.0% |
   Communicate from 1D:                 0.169     0.169   0.1% |
   Communicate from 2D:                 0.161     0.161   0.1% |
   Communicate to 1D:                   0.133     0.133   0.0% |
   Communicate to 2D:                   0.159     0.159   0.1% |
   FFT 1D:                              0.121     0.121   0.0% |
   FFT 2D:                              0.300     0.300   0.1% |
  XC 3D grid:                           3.642     3.642   1.2% |
  vbar:                                 0.034     0.034   0.0% |
 LCAO eigensolver:                      0.042     0.001   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.004     0.004   0.0% |
  Orbital Layouts:                      0.004     0.004   0.0% |
  Potential matrix:                     0.034     0.034   0.0% |
 Orthonormalize:                        0.001     0.000   0.0% |
  Orthonormalize:                       0.001     0.001   0.0% |
ST tci:                                 0.003     0.003   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Sort WFS:                               0.000     0.000   0.0% |
TCI: Evaluate splines:                  0.427     0.427   0.1% |
mktci:                                  0.002     0.002   0.0% |
Other:                                  9.590     9.590   3.2% ||
--------------------------------------------------------------
Total:                                          299.501 100.0%

Memory usage: 705.65 MiB
Date: Thu Jul 20 15:45:16 2023
