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

User:   aes38@compute-19
Date:   Sat Oct 21 23:02:35 2023
Arch:   x86_64
Pid:    305652
CWD:    /users/home/aes38/Rydberg/new/water/pw/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: 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: 1201.90 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. 1. ... 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: 1201.90 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 23:05:25    -4.096488  +0.88  -4.13c   -0.0000          13
iter:   2 23:06:47    -4.986590  +0.15  -4.89c   -0.0000          15
iter:   3 23:08:04    -5.369522  -0.70  -4.29c   -0.0000          14
iter:   4 23:08:59    -5.451324  -0.46  -4.69c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   5 23:10:01    -5.422667  -0.55  -0.62    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:   6 23:10:45    -5.464390  -1.01  -3.35    -0.0000           4
iter:   7 23:11:07    -5.495741  -0.89  -3.22    -0.0000           4
iter:   8 23:11:35    -5.530556  -1.03  -3.16    -0.0000           5
iter:   9 23:12:08    -5.509679  -0.49  -4.29c   -0.0000           6
iter:  10 23:12:35    -5.547040  -2.27  -3.42    -0.0000           5
iter:  11 23:12:58    -5.547960  -2.80  -3.23    -0.0000           4
iter:  12 23:13:20    -5.548445c -2.61  -3.19    +0.0000           4
iter:  13 23:13:47    -5.548647c -2.75  -4.47c   +0.0000           5
iter:  14 23:14:09    -5.548759c -3.46  -4.19c   +0.0000           4
iter:  15 23:14:37    -5.548798c -3.84  -5.01c   +0.0000           5
iter:  16 23:14:48    -5.548817c -4.22  -4.79c   +0.0000           2
iter:  17 23:15:10    -5.548833c -4.75  -2.85    +0.0000           4
iter:  18 23:15:32    -5.548828c -3.78  -3.57    +0.0000           4
iter:  19 23:15:54    -5.548838c -4.75  -4.72c   +0.0000           4
iter:  20 23:16:00    -5.548840c -5.15  -4.47c   +0.0000           1
iter:  21 23:16:22    -5.548839c -4.79  -4.46c   +0.0000           4
iter:  22 23:16:28    -5.548840c -4.92  -4.78c   +0.0000           1
iter:  23 23:16:44    -5.548832c -3.73  -2.71    +0.0000           3
iter:  24 23:17:01    -5.548840c -6.35  -2.81    -0.0000           3
iter:  25 23:17:06    -5.548840c -6.63  -5.35c   -0.0000           1
iter:  26 23:17:12    -5.548840c -5.54  -4.36c   -0.0000           1
iter:  27 23:17:18    -5.548839c -5.30  -4.52c   -0.0000           1
iter:  28 23:17:23    -5.548840c -6.89  -4.79c   -0.0000           1
iter:  29 23:17:29    -5.548840c -7.30  -5.34c   -0.0000           1
iter:  30 23:17:34    -5.548840c -7.69c -4.87c   -0.0000           1

Occupied states converged after 82 e/g evaluations
Unoccupied states are not converged.

Converged after 30 iterations.

Dipole moment: (-0.000000, 0.000009, 0.348733) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.589600)
   1 H  ( 0.000000,  0.000000,  0.020576)
   2 H  ( 0.000000,  0.000000,  0.020581)

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

Kinetic:        +15.789464
Potential:      -13.156185
External:        +0.000000
XC:              -8.348223
Entropy (-ST):   +0.000000
Local:           +0.166104
SIC:             +0.000000
--------------------------
Free energy:     -5.548840
Extrapolated:    -5.548840

Spin contamination: 0.953349 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.77581    1.00000    -32.20486    1.00000
    1    -18.45401    1.00000    -18.59537    1.00000
    2    -14.71741    1.00000    -15.45043    1.00000
    3    -11.68537    0.00000    -15.29331    1.00000
    4     -2.99493    0.00000     -1.81755    0.00000
    5     -1.76860    1.00000      0.01664    0.00000
    6     -0.15220    0.00000      0.30536    0.00000
    7     -0.02996    0.00000      0.31645    0.00000
    8      0.01963    0.00000      0.32746    0.00000
    9      0.21633    0.00000      0.34886    0.00000
   10      0.24955    0.00000      0.35964    0.00000
   11      0.31136    0.00000      0.47843    0.00000
   12      0.33381    0.00000      0.61925    0.00000
   13      0.46298    0.00000      0.73259    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.571     2.571   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.523     0.148   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.059     0.059   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 2.266     2.266   0.3% |
PWDescriptor:                                0.512     0.512   0.1% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 893.924     0.086   0.0% |
 Apply H:                                    0.469     0.468   0.1% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.481     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.084     2.084   0.2% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.397     0.397   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 887.386     0.403   0.0% |
  Get Search Direction:                      1.098     1.098   0.1% |
  Inner loop:                              885.727     1.139   0.1% |
   Energy and gradients:                    77.392     0.078   0.0% |
    Unitary gradients:                       0.250     0.250   0.0% |
    e/g grid calculations:                  77.063     1.054   0.1% |
     Apply H:                               76.010    75.833   8.4% |--|
      HMM T:                                 0.176     0.176   0.0% |
   Unitary matrix:                           0.054     0.054   0.0% |
   Update Kohn-Sham energy:                807.142     0.252   0.0% |
    Density:                               397.765     0.004   0.0% |
     Atomic density matrices:                0.101     0.101   0.0% |
     Mix:                                  334.164   334.164  36.9% |--------------|
     Multipole moments:                      0.017     0.017   0.0% |
     Pseudo density:                        63.478    63.475   7.0% |--|
      Symmetrize density:                    0.003     0.003   0.0% |
    Hamiltonian:                           409.125    23.189   2.6% ||
     Atomic:                                 0.039     0.038   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          9.049     9.049   1.0% |
     Communicate:                            7.595     7.595   0.8% |
     New Kinetic Energy:                     0.116     0.116   0.0% |
     Poisson:                                0.679     0.679   0.1% |
     XC 3D grid:                           368.458   368.458  40.7% |---------------|
  Orthonormalize:                            0.158     0.007   0.0% |
   calc_s_matrix:                            0.022     0.022   0.0% |
   inverse-cholesky:                         0.011     0.011   0.0% |
   projections:                              0.094     0.094   0.0% |
   rotate_psi_s:                             0.024     0.024   0.0% |
 Hamiltonian:                                2.542     0.141   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:                                   0.005     0.005   0.0% |
  XC 3D grid:                                2.292     2.292   0.3% |
 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:                         0.002     0.002   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              0.950     0.001   0.0% |
  calc_h_matrix:                             0.940     0.003   0.0% |
   Apply H:                                  0.937     0.934   0.1% |
    HMM T:                                   0.002     0.002   0.0% |
  diagonalize:                               0.009     0.009   0.0% |
  rotate_psi:                                0.001     0.001   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.885     5.885   0.6% |
-------------------------------------------------------------------
Total:                                               905.416 100.0%

Memory usage: 1.58 GiB
Date: Sat Oct 21 23:17:41 2023
