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

User:   aes38@compute-9
Date:   Sat Oct 21 23:01:39 2023
Arch:   x86_64
Pid:    318685
CWD:    /users/home/aes38/Rydberg/new/water/pw/secondext
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: 1199.83 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: 1199.83 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
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 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
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 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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 *------------------------------------------------*               

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 23:10:05    -1.464687  +1.25  -0.70    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:   2 23:11:55    -2.666477  +0.89  -4.19c   +0.0000           6
iter:   3 23:12:28    -3.296642  +0.46  -3.51    -0.0000           6
iter:   4 23:13:17    -3.682502  +0.01  -4.69c   -0.0000           9
iter:   5 23:14:01    -3.851653  +0.28  -4.11c   +0.0000           8
iter:   6 23:14:56    -4.052963  +0.31  -4.52c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   7 23:16:02    -2.828070  -0.98  -3.64    +0.0000           5
iter:   8 23:16:35    -2.876593  -0.41  -3.88    +0.0000           6
iter:   9 23:17:30    -2.924275  -0.24  -3.90    +0.0000          10
iter:  10 23:19:09    -2.985174  -0.33  -2.16    +0.0000          18
iter:  11 23:22:53    -3.071149  -0.96  -1.98    +0.0000          41
iter:  12 23:32:06    -3.103845  -1.29  -1.62    +0.0000         101
iter:  13 23:33:39    -3.117836  -0.57  -3.59    -0.0000          17
iter:  14 23:35:18    -3.140000  -0.23  -4.51c   -0.0000          18
iter:  15 23:37:08    -3.173276  -0.12  -3.30    -0.0000          20
iter:  16 23:38:03    -3.205414  +0.27  -1.65    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  17 23:39:25    -3.455038  -0.88  -4.02c   -0.0000           8
iter:  18 23:39:47    -3.591077  -0.61  -3.66    -0.0000           4
iter:  19 23:40:15    -3.701062  -0.32  -3.52    -0.0000           5
iter:  20 23:40:53    -3.835229  -0.34  -3.46    +0.0000           7
iter:  21 23:41:43    -3.998694  -0.72  -3.79    +0.0000           9
iter:  22 23:42:38    -4.121405  -0.77  -2.26    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  23 23:43:50    -3.216185  -1.48  -2.44    -0.0000           7
iter:  24 23:44:28    -3.316023  -1.49  -2.81    +0.0000           7
iter:  25 23:53:43    -3.399337  -1.35  -1.75    +0.0000         101
iter:  26 23:54:38    -3.459213  -1.13  -3.23    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  27 23:56:07    -3.079448  -1.91  -3.17    +0.0000           8
iter:  28 23:56:45    -3.138997  -1.97  -3.21    +0.0000           7
iter:  29 23:57:24    -3.196397  -1.77  -3.20    -0.0000           7
iter:  30 23:58:02    -3.257704  -1.70  -3.77    -0.0000           7
iter:  31 23:58:52    -3.315624  -1.66  -3.81    -0.0000           9
iter:  32 23:59:47    -3.375814  -1.40  -2.25    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  33 00:00:48    -2.986022  -1.44  -0.68    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  34 00:04:12    -3.393612  -1.39  -1.70    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  35 00:14:23    -3.440192  -1.92  -3.33    +0.0000          10
iter:  36 00:15:02    -3.458703  -2.08  -4.41c   +0.0000           7
iter:  37 00:15:35    -3.497331  -2.37  -3.41    +0.0000           6
iter:  38 00:16:13    -3.503854  -2.17  -4.22c   +0.0000           7
iter:  39 00:17:08    -3.506607  -1.37  -2.47    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  40 00:19:10    -3.055031  -2.20  -3.30    +0.0000           7
iter:  41 00:20:00    -3.125814  -2.19  -3.72    -0.0000           9
iter:  42 00:20:49    -3.192174  -2.06  -4.00    -0.0000           9
iter:  43 00:22:06    -3.269339  -2.05  -3.31    -0.0000          14
iter:  44 00:23:01    -3.362854  -1.57  -1.66    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  45 00:25:08    -3.430236  -1.28  -3.57    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  46 00:26:47    -3.017845  -1.82  -4.45c   -0.0000          10
iter:  47 00:27:42    -3.098779  -1.89  -3.68    -0.0000          10
iter:  48 00:28:32    -3.140368  -2.01  -3.49    -0.0000           9
iter:  49 00:29:21    -3.159397  -2.22  -3.37    +0.0000           9
iter:  50 00:30:11    -3.173002  -2.44  -3.96    +0.0000           9
iter:  51 00:31:22    -3.181644  -2.06  -3.35    +0.0000          13
iter:  52 00:32:28    -3.189874  -1.94  -4.01c   +0.0000          12
iter:  53 00:33:23    -3.200402  -1.97  -3.87    +0.0000          10
iter:  54 00:34:40    -3.216925  -1.53  -4.40c   +0.0000          14
iter:  55 00:35:41    -3.238138  -1.28  -4.37c   +0.0000          11
iter:  56 00:36:42    -3.263339  -1.11  -4.31c   +0.0000          11
iter:  57 00:37:59    -3.293081  -1.01  -4.29c   +0.0000          14
iter:  58 00:44:24    -3.329163  -0.14  -1.68    +0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter:  59 00:45:25    -3.452545  -1.32  -0.86    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  60 00:46:48    -4.415151  -1.23  -4.20c   +0.0000           8
iter:  61 00:47:43    -4.509512  -0.74  -3.65    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  62 00:58:49    -3.500609  -1.33  -1.69    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  63 01:00:56    -3.568620  -1.80  -4.18c   -0.0000           8
iter:  64 01:01:51    -3.618267  -1.15  -1.57    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  65 01:04:31    -3.734058  -1.13  -3.92    -0.0000          16
iter:  66 01:05:21    -3.846617  -1.13  -2.77    +0.0000           9
iter:  67 01:06:05    -3.945780  -1.29  -3.99    -0.0000           8
iter:  68 01:07:00    -4.019982  -0.97  -1.56    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  69 01:08:57    -3.427811  -1.20  -1.71    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  70 01:10:37    -4.423565  -0.74  -1.68    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  71 01:11:38    -3.415138  -1.23  -0.77    +0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:  72 01:13:34    -3.507120  -1.69  -4.62c   +0.0000          10
iter:  73 01:14:18    -3.596102  -1.83  -3.88    -0.0000           8
iter:  74 01:14:51    -3.636902  -1.82  -3.40    -0.0000           6
iter:  75 01:15:25    -3.651721  -1.71  -3.12    -0.0000           6
iter:  76 01:15:58    -3.664535  -2.01  -4.03c   +0.0000           6
iter:  77 01:16:47    -3.700187  -1.44  -3.66    +0.0000           9
iter:  78 01:17:21    -3.730701  -0.95  -3.57    +0.0000           6
iter:  79 01:18:16    -3.802435  -1.18  -3.26    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  80 01:19:45    -4.056133  -1.53  -3.46    +0.0000           7
iter:  81 01:20:51    -4.077405  -1.08  -3.30    +0.0000          12
iter:  82 01:22:36    -4.068043  -0.72  -3.04    +0.0000          19
iter:  83 01:23:20    -4.091485  -2.10  -3.07    +0.0000           8
iter:  84 01:24:21    -4.092926  -2.54  -4.00    +0.0000          11
iter:  85 01:24:48    -4.094084c -2.56  -3.04    +0.0000           5
iter:  86 01:25:27    -4.095540c -2.83  -2.73    +0.0000           7
iter:  87 01:26:22    -4.094776c -1.97  -2.32    +0.0000          10
iter:  88 01:27:12    -4.096011c -3.28  -2.77    +0.0000           9
iter:  89 01:27:23    -4.096096c -3.69  -3.66    +0.0000           2
iter:  90 01:28:07    -4.096200c -3.53  -3.10    +0.0000           8
iter:  91 01:28:46    -4.096247c -3.51  -2.81    +0.0000           7
iter:  92 01:29:19    -4.096272c -4.18  -2.76    +0.0000           6
iter:  93 01:29:47    -4.096281c -3.95  -2.90    +0.0000           5
iter:  94 01:30:09    -4.096301c -4.18  -3.49    +0.0000           4
iter:  95 01:30:26    -4.096314c -4.13  -3.34    +0.0000           3
iter:  96 01:31:04    -4.096292c -3.40  -3.43    +0.0000           7
iter:  97 01:31:32    -4.096320c -4.21  -3.03    +0.0000           5
iter:  98 01:32:11    -4.096321c -4.26  -3.99    +0.0000           7
iter:  99 01:32:16    -4.096323c -4.25  -4.34c   +0.0000           1
iter: 100 01:33:00    -4.096027c -2.58  -2.74    +0.0000           8
iter: 101 01:33:50    -4.096320c -3.84  -2.94    +0.0000           9
iter: 102 01:34:34    -4.096314c -3.50  -3.31    +0.0000           8
iter: 103 01:35:19    -4.096327c -5.14  -2.58    +0.0000           8
iter: 104 01:35:24    -4.096327c -5.18  -4.95c   +0.0000           1
iter: 105 01:36:14    -4.096141c -2.55  -3.43    +0.0000           9
iter: 106 01:37:04    -4.096328c -4.94  -2.93    +0.0000           9
iter: 107 01:37:09    -4.096328c -5.01  -4.70c   +0.0000           1
iter: 108 01:37:53    -4.096032c -2.58  -3.38    +0.0000           8
iter: 109 01:38:38    -4.096327c -3.99  -2.65    +0.0000           8
iter: 110 01:39:16    -4.096309c -3.28  -3.15    +0.0000           7
iter: 111 01:40:00    -4.096328c -5.79  -3.28    +0.0000           8
iter: 112 01:40:06    -4.096329c -5.83  -5.05c   +0.0000           1
iter: 113 01:40:56    -4.096210c -2.89  -3.96    +0.0000           9
iter: 114 01:41:29    -4.096329c -5.21  -3.47    +0.0000           6
iter: 115 01:41:35    -4.096329c -5.28  -4.65c   +0.0000           1
iter: 116 01:42:24    -4.095715c -2.28  -3.77    +0.0000           9
iter: 117 01:43:14    -4.096328c -4.38  -3.42    +0.0000           9
iter: 118 01:43:47    -4.096325c -4.13  -2.92    +0.0000           6
iter: 119 01:43:53    -4.096332c -4.16  -4.23c   +0.0000           1
iter: 120 01:44:42    -4.090890  -1.83  -2.83    +0.0000           9
iter: 121 01:46:22    -4.096208  -2.74  -3.14    +0.0000          18
iter: 122 01:47:17    -4.094018  -2.03  -3.72    +0.0000          10
iter: 123 01:47:56    -4.096159c -2.83  -2.80    +0.0000           7
iter: 124 01:48:40    -4.095839c -2.38  -2.83    +0.0000           8
iter: 125 01:49:24    -4.096324c -4.47  -3.13    +0.0000           8
iter: 126 01:49:35    -4.096328c -4.70  -3.76    +0.0000           2
iter: 127 01:50:52    -4.096176c -2.83  -3.38    +0.0000          14
iter: 128 01:51:53    -4.096325c -4.25  -3.13    +0.0000          11
iter: 129 01:52:26    -4.096328c -4.83  -3.74    +0.0000           6
iter: 130 01:52:37    -4.096329c -4.92  -4.15c   +0.0000           2
iter: 131 01:53:33    -4.096171c -2.82  -3.47    +0.0000          10
iter: 132 01:54:33    -4.096328c -4.42  -2.84    +0.0000          11
iter: 133 01:55:23    -4.096328c -4.45  -3.43    +0.0000           9
iter: 134 01:55:34    -4.096331c -4.52  -3.92    +0.0000           2
iter: 135 01:56:29    -4.095655c -2.41  -4.04c   +0.0000          10
iter: 136 01:57:08    -4.096321c -3.81  -3.20    +0.0000           7
iter: 137 01:57:52    -4.096301c -3.21  -3.26    +0.0000           8
iter: 138 01:58:31    -4.096330c -5.66  -3.17    +0.0000           7
iter: 139 01:58:42    -4.096330c -5.69  -4.42c   +0.0000           2
iter: 140 01:59:37    -4.094465c -1.99  -3.33    +0.0000          10
iter: 141 02:00:32    -4.096329c -4.55  -3.13    +0.0000          10
iter: 142 02:01:17    -4.096324c -3.97  -3.57    +0.0000           8
iter: 143 02:01:44    -4.096330c -5.76  -2.42    +0.0000           5
iter: 144 02:01:55    -4.096330c -5.91  -4.05c   +0.0000           2
iter: 145 02:02:34    -4.096307c -3.26  -3.37    +0.0000           7
iter: 146 02:03:13    -4.096330c -5.46  -3.35    +0.0000           7
iter: 147 02:03:24    -4.096330c -5.51  -4.56c   +0.0000           2
iter: 148 02:04:02    -4.096280c -3.21  -3.02    +0.0000           7
iter: 149 02:04:41    -4.096330c -5.61  -3.16    +0.0000           7
iter: 150 02:04:52    -4.096330c -5.69  -4.41c   +0.0000           2
iter: 151 02:05:42    -4.095719c -2.29  -4.11c   +0.0000           9
iter: 152 02:06:31    -4.096330c -4.84  -3.00    +0.0000           9
iter: 153 02:06:59    -4.096330c -4.79  -2.62    +0.0000           5
iter: 154 02:07:10    -4.096331c -4.85  -3.92    +0.0000           2
iter: 155 02:08:05    -4.093608c -1.95  -3.49    +0.0000          10
iter: 156 02:09:01    -4.096311c -3.32  -2.71    +0.0000          10
iter: 157 02:09:50    -4.095973c -2.56  -3.44    +0.0000           9
iter: 158 02:10:35    -4.096315c -3.63  -3.80    +0.0000           8
iter: 159 02:11:19    -4.096308c -3.30  -3.37    +0.0000           8
iter: 160 02:11:57    -4.096330c -5.15  -3.20    +0.0000           7
iter: 161 02:12:08    -4.096331c -5.22  -4.15c   +0.0000           2
iter: 162 02:12:58    -4.091846  -1.84  -3.43    +0.0000           9
iter: 163 02:14:16    -4.096309  -3.33  -3.01    +0.0000          14
iter: 164 02:15:11    -4.096171  -2.83  -3.07    +0.0000          10
iter: 165 02:15:49    -4.096322c -3.86  -3.02    +0.0000           7
iter: 166 02:16:28    -4.096320c -3.59  -2.98    +0.0000           7
iter: 167 02:17:07    -4.096330c -5.42  -3.64    +0.0000           7
iter: 168 02:17:18    -4.096330c -5.50  -4.22c   +0.0000           2
iter: 169 02:17:57    -4.096288c -3.28  -3.18    +0.0000           7
iter: 170 02:18:35    -4.096329c -4.47  -2.74    +0.0000           7
iter: 171 02:19:08    -4.096330c -6.11  -2.97    +0.0000           6
iter: 172 02:19:20    -4.096330c -6.37  -4.07c   +0.0000           2
iter: 173 02:19:53    -4.096323c -3.88  -2.68    +0.0000           6
iter: 174 02:20:26    -4.096328c -4.32  -3.18    +0.0000           6
iter: 175 02:21:16    -4.096317c -3.51  -3.56    +0.0000           9
iter: 176 02:21:54    -4.096330c -6.37  -3.31    +0.0000           7
iter: 177 02:22:27    -4.096329c -4.62  -3.05    +0.0000           6
iter: 178 02:22:50    -4.096330c -4.67  -4.04c   +0.0000           4
iter: 179 02:23:17    -4.096329c -4.66  -3.92    +0.0000           5
iter: 180 02:24:07    -4.095083c -2.14  -3.71    +0.0000           9
iter: 181 02:25:08    -4.096329c -4.59  -3.14    +0.0000          11
iter: 182 02:25:52    -4.096329c -4.66  -3.21    +0.0000           8
iter: 183 02:26:14    -4.096331c -4.84  -3.61    +0.0000           4
iter: 184 02:27:04    -4.096265c -3.01  -4.08c   +0.0000           9
iter: 185 02:27:53    -4.096330c -4.83  -2.72    +0.0000           9
iter: 186 02:28:32    -4.096331c -6.05  -3.00    +0.0000           7
iter: 187 02:28:49    -4.096331c -6.23  -4.51c   +0.0000           3
iter: 188 02:29:33    -4.096328c -4.25  -3.92    +0.0000           8
iter: 189 02:30:12    -4.096331c -5.82  -2.62    +0.0000           7
iter: 190 02:30:28    -4.096331c -6.00  -4.16c   +0.0000           3
iter: 191 02:31:24    -4.096321c -3.82  -3.13    +0.0000          10
iter: 192 02:32:02    -4.096331c -5.06  -3.58    +0.0000           7
iter: 193 02:32:19    -4.096331c -5.15  -3.78    +0.0000           3
iter: 194 02:34:20    -4.096217c -2.80  -2.51    +0.0000          22
iter: 195 02:35:16    -4.096330c -4.66  -4.12c   +0.0000          10
iter: 196 02:36:11    -4.096331c -5.56  -3.61    +0.0000          10
iter: 197 02:36:33    -4.096331c -5.61  -4.10c   +0.0000           4
iter: 198 02:37:39    -4.096202c -2.91  -3.11    +0.0000          12
iter: 199 02:38:34    -4.096331c -5.42  -3.42    +0.0000          10
iter: 200 02:38:57    -4.096331c -5.35  -3.62    +0.0000           4
iter: 201 02:39:52    -4.094950c -2.12  -3.29    +0.0000          10
iter: 202 02:40:58    -4.096251c -3.15  -3.42    +0.0000          12
iter: 203 02:42:43    -4.096120c -2.79  -3.83    +0.0000          19
iter: 204 02:44:44    -4.094885c -1.88  -3.91    +0.0000          22
iter: 205 02:46:24    -4.096316c -3.91  -2.75    +0.0000          18
iter: 206 02:47:30    -4.096273c -3.31  -3.97    +0.0000          12
iter: 207 02:48:37    -4.096188c -2.92  -4.33c   +0.0000          12
iter: 208 02:49:32    -4.096057c -2.65  -3.56    +0.0000          10
iter: 209 02:50:49    -4.096287c -3.40  -3.55    +0.0000          14
iter: 210 02:52:51    -4.096243c -3.13  -3.84    +0.0000          22
iter: 211 02:54:30    -4.096159c -2.87  -4.48c   +0.0000          18
iter: 212 02:55:58    -4.095274c -2.07  -2.19    +0.0000          16
iter: 213 02:57:16    -4.096328c -4.64  -4.36c   +0.0000          14
iter: 214 02:58:11    -4.096328c -4.55  -4.61c   +0.0000          10
iter: 215 02:59:28    -4.096330c -4.78  -3.09    +0.0000          14
iter: 216 03:00:51    -4.096331c -5.36  -3.51    +0.0000          15
iter: 217 03:02:08    -4.096330c -5.09  -3.50    +0.0000          14
iter: 218 03:02:36    -4.096331c -5.88  -4.38c   +0.0000           5
iter: 219 03:03:09    -4.096331c -6.45  -5.21c   +0.0000           6
iter: 220 03:04:04    -4.096331c -6.25  -4.17c   +0.0000          10
iter: 221 03:05:05    -4.096331c -6.85  -3.32    +0.0000          11
iter: 222 03:05:27    -4.096331c -7.01  -3.46    +0.0000           4
iter: 223 03:06:28    -4.096331c -5.37  -3.90    +0.0000          11
iter: 224 03:07:23    -4.096331c -6.43  -4.23c   +0.0000          10
iter: 225 03:07:45    -4.096331c -6.64  -4.31c   +0.0000           4
iter: 226 03:08:40    -4.096330c -4.81  -3.54    +0.0000          10
iter: 227 03:10:03    -4.096331c -6.45  -4.23c   +0.0000          15
iter: 228 03:10:26    -4.096331c -6.52  -4.60c   +0.0000           4
iter: 229 03:11:43    -4.096324c -3.77  -4.45c   +0.0000          14
iter: 230 03:13:00    -4.096331c -6.90  -3.75    +0.0000          14
iter: 231 03:13:17    -4.096331c -6.90  -4.71c   +0.0000           3
iter: 232 03:14:18    -4.096330c -4.96  -4.78c   +0.0000          11
iter: 233 03:15:24    -4.096331c -7.07  -4.19c   +0.0000          12
iter: 234 03:15:46    -4.096331c -7.20  -4.71c   +0.0000           4
iter: 235 03:16:41    -4.096331c -5.43  -4.67c   +0.0000          10
iter: 236 03:17:42    -4.096331c -7.07  -4.32c   +0.0000          11
iter: 237 03:17:58    -4.096331c -7.17  -4.74c   +0.0000           3
iter: 238 03:18:59    -4.096331c -5.20  -3.97    +0.0000          11
iter: 239 03:20:55    -4.096331c -7.22  -4.76c   +0.0000          21
iter: 240 03:21:12    -4.096331c -7.38  -4.68c   +0.0000           3
iter: 241 03:22:01    -4.096331c -5.90  -4.71c   +0.0000           9
iter: 242 03:22:29    -4.096331c -5.96  -4.42c   +0.0000           5
iter: 243 03:23:57    -4.096249c -3.02  -4.20c   +0.0000          16
iter: 244 03:25:15    -4.096331c -5.54  -3.73    +0.0000          14
iter: 245 03:26:26    -4.096331c -5.81  -3.55    +0.0000          13
iter: 246 03:27:22    -4.096331c -6.97  -3.53    +0.0000          10
iter: 247 03:28:06    -4.096331c -6.78  -3.82    +0.0000           8
iter: 248 03:28:28    -4.096331c -6.68  -5.16c   +0.0000           4
iter: 249 03:29:34    -4.096330c -4.96  -4.61c   +0.0000          12
iter: 250 03:30:46    -4.096331c -7.06  -4.36c   +0.0000          13
iter: 251 03:31:03    -4.096331c -7.18  -4.45c   +0.0000           3
iter: 252 03:31:52    -4.096331c -5.61  -4.60c   +0.0000           9
iter: 253 03:32:48    -4.096331c -7.13  -4.37c   +0.0000          10
iter: 254 03:33:10    -4.096331c -7.26  -4.47c   +0.0000           4
iter: 255 03:33:54    -4.096331c -5.78  -3.57    +0.0000           8
iter: 256 03:34:11    -4.096331c -5.84  -4.31c   +0.0000           3
iter: 257 03:35:22    -4.096322c -3.77  -4.51c   +0.0000          13
iter: 258 03:36:34    -4.096331c -5.93  -3.91    +0.0000          13
iter: 259 03:37:29    -4.096331c -7.24  -3.83    +0.0000          10
iter: 260 03:37:46    -4.096331c -7.36  -4.85c   +0.0000           3
iter: 261 03:38:36    -4.096331c -5.54  -4.34c   +0.0000           9
iter: 262 03:39:31    -4.096331c -7.40  -1.61    +0.0000          10
iter: 263 03:39:48    -4.096331c -7.55c -4.75c   +0.0000           3

Occupied states converged after 1537 e/g evaluations
Unoccupied states are not converged.

Converged after 263 iterations.

Dipole moment: (0.001619, 0.000004, 1.153625) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.664337)
   1 H  ( 0.000000,  0.000000,  0.018134)
   2 H  ( 0.000000,  0.000000,  0.018133)

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

Kinetic:        +12.068600
Potential:      -10.129165
External:        +0.000000
XC:              -6.204009
Entropy (-ST):   +0.000000
Local:           +0.168243
SIC:             +0.000000
--------------------------
Free energy:     -4.096331
Extrapolated:    -4.096331

Spin contamination: 1.004636 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.43991    1.00000    -34.95855    1.00000
    1    -21.09101    1.00000    -21.52205    1.00000
    2    -17.24889    1.00000    -18.05179    1.00000
    3    -14.08834    0.00000    -17.91667    1.00000
    4     -3.06638    0.00000     -3.23605    0.00000
    5     -1.51371    0.00000     -0.06956    0.00000
    6     -1.34886    0.00000      0.05026    0.00000
    7     -1.28879    1.00000      0.35607    0.00000
    8     -1.21820    0.00000      0.40352    0.00000
    9     -0.39123    0.00000      0.41714    0.00000
   10     -0.30751    0.00000      0.59380    0.00000
   11     -0.14014    0.00000      0.80927    0.00000
   12      0.09960    0.00000      0.81593    0.00000
   13      0.23724    0.00000      0.90761    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.461     2.461   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.508     0.146   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.060     0.060   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Poisson:                                    0.005     0.005   0.0% |
 XC 3D grid:                                 2.251     2.251   0.0% |
PWDescriptor:                                0.530     0.530   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               16683.767     0.534   0.0% |
 Apply H:                                    0.487     0.486   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.485     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.077     2.077   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.408     0.408   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               16667.558     3.506   0.0% |
  Get Search Direction:                      9.694     9.694   0.1% |
  Inner loop:                            16652.950    21.430   0.1% |
   Energy and gradients:                  1469.058     1.451   0.0% |
    Unitary gradients:                       4.721     4.721   0.0% |
    e/g grid calculations:                1462.886    14.079   0.1% |
     Apply H:                             1448.807  1445.537   8.7% |--|
      HMM T:                                 3.270     3.270   0.0% |
   Unitary matrix:                           0.930     0.930   0.0% |
   Update Kohn-Sham energy:              15161.531     4.826   0.0% |
    Density:                              7502.544     0.078   0.0% |
     Atomic density matrices:                1.719     1.719   0.0% |
     Mix:                                 6273.599  6273.599  37.6% |--------------|
     Multipole moments:                      0.322     0.322   0.0% |
     Pseudo density:                      1226.826  1226.769   7.3% |--|
      Symmetrize density:                    0.058     0.058   0.0% |
    Hamiltonian:                          7654.162   439.498   2.6% ||
     Atomic:                                 0.649     0.637   0.0% |
      XC Correction:                         0.012     0.012   0.0% |
     Calculate atomic Hamiltonians:        169.628   169.628   1.0% |
     Communicate:                          142.329   142.329   0.9% |
     New Kinetic Energy:                     2.120     2.120   0.0% |
     Poisson:                               13.009    13.009   0.1% |
     XC 3D grid:                          6886.929  6886.929  41.3% |----------------|
  Orthonormalize:                            1.407     0.058   0.0% |
   calc_s_matrix:                            0.191     0.191   0.0% |
   inverse-cholesky:                         0.104     0.104   0.0% |
   projections:                              0.830     0.830   0.0% |
   rotate_psi_s:                             0.225     0.225   0.0% |
 Hamiltonian:                                2.541     0.148   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.057     0.057   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:                                2.283     2.283   0.0% |
 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% |
 Subspace diag:                             10.153     0.005   0.0% |
  calc_h_matrix:                            10.110     0.027   0.0% |
   Apply H:                                 10.084    10.060   0.1% |
    HMM T:                                   0.024     0.024   0.0% |
  diagonalize:                               0.023     0.023   0.0% |
  rotate_psi:                                0.014     0.014   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.890     5.890   0.0% |
-------------------------------------------------------------------
Total:                                             16695.157 100.0%

Memory usage: 1.64 GiB
Date: Sun Oct 22 03:39:54 2023
