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

User:   aes38@compute-88
Date:   Sun Oct 22 13:23:03 2023
Arch:   x86_64
Pid:    3963080
CWD:    /users/home/aes38/Rydberg/new/water/SCAN/thirdext
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/pw/thirdext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {ecut: 600.0,
         name: pw}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  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 

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

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: 1202.08 MiB
  Calculator: 84.67 MiB
    Density: 21.51 MiB
      Arrays: 11.44 MiB
      Localized functions: 10.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.74 MiB
      Arrays: 8.50 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.25 MiB
    Wavefunctions: 54.41 MiB
      Arrays psit_nG: 0.99 MiB
      Eigensolver: 0.18 MiB
      Projections: 0.00 MiB
      Projectors: 0.30 MiB
      PW-descriptor: 52.95 MiB

Total number of cores used: 64
Domain decomposition: 4 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

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN

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: 1e-06 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 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 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 270*288*280 grid
  Using the XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1202.08 MiB
  Calculator: 85.65 MiB
    Density: 21.51 MiB
      Arrays: 11.44 MiB
      Localized functions: 10.07 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 9.72 MiB
      Arrays: 8.50 MiB
      XC: 0.98 MiB
      Poisson: 0.00 MiB
      vbar: 0.25 MiB
    Wavefunctions: 54.41 MiB
      Arrays psit_nG: 0.99 MiB
      Eigensolver: 0.18 MiB
      Projections: 0.00 MiB
      Projectors: 0.30 MiB
      PW-descriptor: 52.95 MiB

Total number of cores used: 64
Domain decomposition: 4 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 13:24:31    -6.798829  -1.07  -4.96c   -2.0000           3
iter:   2 13:25:02    -6.804217  -2.05  -4.83c   -2.0000           3
iter:   3 13:25:32    -6.804993  -2.44  -4.95c   -2.0000           3
iter:   4 13:25:53    -6.805210c -2.82  -4.88c   -2.0000           2
iter:   5 13:26:13    -6.805287c -3.37  -4.86c   -2.0000           2
iter:   6 13:26:33    -6.805309c -3.73  -4.86c   -2.0000           2
iter:   7 13:26:54    -6.805316c -3.81  -5.04c   -2.0000           2
iter:   8 13:27:04    -6.805321c -4.36  -4.33c   -2.0000           1
iter:   9 13:27:14    -6.805323c -4.76  -4.47c   -2.0000           1
iter:  10 13:27:24    -6.805324c -4.83  -4.42c   -2.0000           1
iter:  11 13:27:34    -6.805324c -4.61  -4.49c   -2.0000           1
iter:  12 13:27:44    -6.805324c -5.51  -5.29c   -2.0000           1
iter:  13 13:27:55    -6.805325c -5.81  -5.20c   -2.0000           1
iter:  14 13:28:05    -6.805325c -5.66  -4.99c   -2.0000           1
iter:  15 13:28:15    -6.805325c -5.29  -4.89c   -2.0000           1
iter:  16 13:28:25    -6.805325c -5.63  -5.40c   -2.0000           1
iter:  17 13:28:35    -6.805325c -5.87  -5.44c   -2.0000           1
iter:  18 13:28:46    -6.805325c -5.91  -5.31c   -2.0000           1
iter:  19 13:28:56    -6.805325c -5.91  -5.32c   -2.0000           1
iter:  20 13:29:06    -6.805325c -5.99  -5.48c   -2.0000           1
iter:  21 13:29:16    -6.805325c -6.08c -5.53c   -2.0000           1

Occupied states converged after 35 e/g evaluations
Unoccupied states are not converged.

Converged after 21 iterations.

Dipole moment: (0.000001, -0.000211, 0.345153) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.761031)
   1 H  ( 0.000000,  0.000000, -0.007250)
   2 H  ( 0.000000,  0.000000, -0.007241)

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

Kinetic:        +15.824229
Potential:      -12.771175
External:        +0.000000
XC:              -9.984835
Entropy (-ST):   +0.000000
Local:           +0.126456
SIC:             +0.000000
--------------------------
Free energy:     -6.805325
Extrapolated:    -6.805325

Spin contamination: 0.018671 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.32887    1.00000    -33.79518    1.00000
    1    -18.38689    1.00000    -19.44438    1.00000
    2    -14.91722    1.00000    -16.18357    1.00000
    3    -10.37692    0.00000    -15.84487    1.00000
    4     -1.31724    0.00000     -2.81408    0.00000
    5     -0.22591    0.00000     -1.79940    1.00000
    6     -0.04125    0.00000      0.00029    0.00000
    7      0.08180    0.00000      0.21071    0.00000
    8      0.13605    0.00000      0.25766    0.00000
    9      0.27408    0.00000      0.32926    0.00000
   10      0.32688    0.00000      0.34699    0.00000
   11      0.38776    0.00000      0.35948    0.00000
   12      0.41133    0.00000      0.43991    0.00000
   13      0.52472    0.00000      0.60503    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.842     1.842   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 6.249     0.099   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.030     0.030   0.0% |
 Communicate:                                0.183     0.183   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.003     0.003   0.0% |
 XC 3D grid:                                 5.933     5.933   1.5% ||
PWDescriptor:                                0.419     0.419   0.1% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 365.414     0.037   0.0% |
 Apply H:                                    1.408     1.408   0.4% |
  HMM T:                                     0.000     0.000   0.0% |
 Density:                                    2.201     0.000   0.0% |
  Atomic density matrices:                   0.000     0.000   0.0% |
  Mix:                                       1.917     1.917   0.5% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.284     0.284   0.1% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 355.257     0.160   0.0% |
  Get Search Direction:                      0.463     0.463   0.1% |
  Inner loop:                              354.564     0.203   0.1% |
   Energy and gradients:                    49.739     0.013   0.0% |
    Unitary gradients:                       0.035     0.035   0.0% |
    e/g grid calculations:                  49.691     0.084   0.0% |
     Apply H:                               49.607    49.594  12.9% |----|
      HMM T:                                 0.013     0.013   0.0% |
   Unitary matrix:                           0.014     0.014   0.0% |
   Update Kohn-Sham energy:                304.609     0.033   0.0% |
    Density:                                76.988     0.001   0.0% |
     Atomic density matrices:                0.035     0.035   0.0% |
     Mix:                                   66.805    66.805  17.4% |------|
     Multipole moments:                      0.003     0.003   0.0% |
     Pseudo density:                        10.143    10.142   2.6% ||
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                           227.588     3.901   1.0% |
     Atomic:                                 0.006     0.006   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          1.070     1.070   0.3% |
     Communicate:                            2.087     2.087   0.5% |
     New Kinetic Energy:                     0.018     0.018   0.0% |
     Poisson:                                0.104     0.104   0.0% |
     XC 3D grid:                           220.402   220.402  57.5% |----------------------|
  Orthonormalize:                            0.070     0.004   0.0% |
   calc_s_matrix:                            0.014     0.014   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.037     0.037   0.0% |
   rotate_psi_s:                             0.009     0.009   0.0% |
 Hamiltonian:                                6.503     0.112   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.030     0.030   0.0% |
  Communicate:                               0.060     0.060   0.0% |
  New Kinetic Energy:                        0.000     0.000   0.0% |
  Poisson:                                   0.002     0.002   0.0% |
  XC 3D grid:                                6.298     6.298   1.6% ||
 Orthonormalize:                             0.006     0.000   0.0% |
  Orthonormalize:                            0.006     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.003     0.003   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.000     0.000   0.0% |
 projections:                                0.001     0.001   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.483     9.483   2.5% ||
-------------------------------------------------------------------
Total:                                               383.408 100.0%

Memory usage: 1.64 GiB
Date: Sun Oct 22 13:29:27 2023
