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

User:   aes38@compute-16
Date:   Sat Oct 21 22:57:45 2023
Arch:   x86_64
Pid:    651724
CWD:    /users/home/aes38/Rydberg/new/water/pw/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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: False,
                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: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 295641 (reduced to 147821)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 135*144*140 grid
  Fine grid: 270*288*280 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 270*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1200.56 MiB
  Calculator: 95.05 MiB
    Density: 28.57 MiB
      Arrays: 15.14 MiB
      Localized functions: 13.43 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.57 MiB
      Arrays: 11.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.33 MiB
    Wavefunctions: 54.91 MiB
      Arrays psit_nG: 1.32 MiB
      Eigensolver: 0.24 MiB
      Projections: 0.00 MiB
      Projectors: 0.40 MiB
      PW-descriptor: 52.95 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 23
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                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: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 0. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

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.)

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
 

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: 1200.56 MiB
  Calculator: 95.05 MiB
    Density: 28.57 MiB
      Arrays: 15.14 MiB
      Localized functions: 13.43 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.57 MiB
      Arrays: 11.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.33 MiB
    Wavefunctions: 54.91 MiB
      Arrays psit_nG: 1.32 MiB
      Eigensolver: 0.24 MiB
      Projections: 0.00 MiB
      Projectors: 0.40 MiB
      PW-descriptor: 52.95 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

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 wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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   135     0.1481
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   140     0.1470

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1482

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 22:59:40    -4.533745  +0.20  -5.45c   +0.0000           9
iter:   2 23:00:19    -4.785327  -0.34  -5.12c   +0.0000           7
iter:   3 23:00:57    -4.849403  -0.84  -5.37c   +0.0000           7
iter:   4 23:01:25    -4.858761  -1.00  -4.87c   +0.0000           5
iter:   5 23:01:47    -4.868317  -1.87  -4.94c   +0.0000           4
iter:   6 23:02:09    -4.869517  -2.32  -5.05c   +0.0000           4
iter:   7 23:02:37    -4.870480c -2.96  -5.20c   +0.0000           5
iter:   8 23:02:59    -4.870496c -2.90  -5.38c   +0.0000           4
iter:   9 23:03:15    -4.870639c -4.12  -5.13c   +0.0000           3
iter:  10 23:03:26    -4.870646c -4.59  -4.97c   +0.0000           2
iter:  11 23:03:37    -4.870651c -4.99  -4.79c   +0.0000           2
iter:  12 23:03:48    -4.870650c -4.83  -4.97c   +0.0000           2
iter:  13 23:04:05    -4.870646c -4.49  -4.70c   +0.0000           3
iter:  14 23:04:21    -4.870650c -5.11  -4.99c   +0.0000           3
iter:  15 23:04:38    -4.870652c -5.89  -4.89c   +0.0000           3
iter:  16 23:04:44    -4.870652c -6.74  -5.30c   +0.0000           1
iter:  17 23:04:49    -4.870652c -7.45c -5.11c   +0.0000           1

Occupied states converged after 75 e/g evaluations
Unoccupied states are not converged.

Converged after 17 iterations.

Dipole moment: (-0.000000, 0.000001, 0.339151) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.550327)
   1 H  ( 0.000000,  0.000000, -0.017781)
   2 H  ( 0.000000,  0.000000, -0.017781)

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

Kinetic:        +15.085160
Potential:      -11.961766
External:        +0.000000
XC:              -8.155001
Entropy (-ST):   +0.000000
Local:           +0.160956
SIC:             +0.000000
--------------------------
Free energy:     -4.870652
Extrapolated:    -4.870652

Spin contamination: 0.874696 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.76250    1.00000    -30.88778    1.00000
    1    -17.53336    1.00000    -17.92863    1.00000
    2    -13.27916    0.00000    -16.75625    1.00000
    3    -11.89830    1.00000    -12.45639    1.00000
    4     -2.86111    1.00000     -1.54266    0.00000
    5     -0.71079    0.00000      0.01170    0.00000
    6     -0.12074    0.00000      0.23133    0.00000
    7      0.03019    0.00000      0.30163    0.00000
    8      0.07030    0.00000      0.33920    0.00000
    9      0.26106    0.00000      0.34092    0.00000
   10      0.29000    0.00000      0.36046    0.00000
   11      0.33086    0.00000      0.45204    0.00000
   12      0.34256    0.00000      0.45932    0.00000
   13      0.54543    0.00000      0.69294    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.549     2.549   0.6% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.497     0.147   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.055     0.055   0.0% |
 Communicate:                                0.047     0.047   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 2.245     2.245   0.5% |
PWDescriptor:                                0.536     0.536   0.1% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 418.405     0.049   0.0% |
 Apply H:                                    0.468     0.467   0.1% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.473     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.074     2.074   0.5% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.398     0.398   0.1% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 412.850     0.218   0.1% |
  Get Search Direction:                      0.637     0.637   0.1% |
  Inner loop:                              411.904     0.541   0.1% |
   Energy and gradients:                    35.971     0.036   0.0% |
    Unitary gradients:                       0.120     0.120   0.0% |
    e/g grid calculations:                  35.816     0.467   0.1% |
     Apply H:                               35.349    35.268   8.2% |--|
      HMM T:                                 0.080     0.080   0.0% |
   Unitary matrix:                           0.029     0.029   0.0% |
   Update Kohn-Sham energy:                375.364     0.118   0.0% |
    Density:                               184.739     0.002   0.0% |
     Atomic density matrices:                0.067     0.067   0.0% |
     Mix:                                  155.169   155.169  36.1% |-------------|
     Multipole moments:                      0.008     0.008   0.0% |
     Pseudo density:                        29.494    29.492   6.9% |--|
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           190.506    10.851   2.5% ||
     Atomic:                                 0.017     0.016   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          4.226     4.226   1.0% |
     Communicate:                            3.531     3.531   0.8% |
     New Kinetic Energy:                     0.054     0.054   0.0% |
     Poisson:                                0.313     0.313   0.1% |
     XC 3D grid:                           171.515   171.515  39.9% |---------------|
  Orthonormalize:                            0.092     0.004   0.0% |
   calc_s_matrix:                            0.013     0.013   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.052     0.052   0.0% |
   rotate_psi_s:                             0.017     0.017   0.0% |
 Hamiltonian:                                2.556     0.147   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.056     0.056   0.0% |
  Communicate:                               0.047     0.047   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.004     0.004   0.0% |
  XC 3D grid:                                2.301     2.301   0.5% |
 Orthonormalize:                             0.007     0.000   0.0% |
  Orthonormalize:                            0.007     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.833     5.833   1.4% ||
-------------------------------------------------------------------
Total:                                               429.822 100.0%

Memory usage: 1.57 GiB
Date: Sat Oct 21 23:04:55 2023
