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

User:   aes38@compute-28
Date:   Wed Oct 18 20:30:07 2023
Arch:   x86_64
Pid:    588467
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fourthext/spinflip/6
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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: {interpolation: 3,
         name: fd,
         nn: 3}
  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: TPSS

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 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.)

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: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  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: 132*144*136 grid
  Fine grid: 264*288*272 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 264*288*272 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 2, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 185.46 MiB
  Calculator: 37.71 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.37 MiB
      Arrays: 10.23 MiB
      XC: 1.14 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 12.51 MiB
      Arrays psit_nG: 10.61 MiB
      Eigensolver: 1.89 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  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: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 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.)

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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 230.25 MiB
  Calculator: 37.71 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.37 MiB
      Arrays: 10.23 MiB
      XC: 1.14 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 12.51 MiB
      Arrays psit_nG: 10.61 MiB
      Eigensolver: 1.89 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

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

Number of atoms: 3
Number of atomic orbitals: 40
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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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 20:30:31    -7.163099  -1.42  -4.32c   -0.0000           4
iter:   2 20:30:40    -7.166601  -1.25  -4.36c   -0.0000           4
iter:   3 20:30:49    -7.166512c -1.10  -4.54c   -0.0000           4
iter:   4 20:30:55    -7.167538c -2.11  -4.48c   -0.0000           3
iter:   5 20:31:00    -7.167725c -2.34  -4.38c   -0.0000           2
iter:   6 20:31:08    -7.167826c -1.95  -4.48c   -0.0000           4
iter:   7 20:31:17    -7.167494c -1.20  -4.57c   -0.0000           4
iter:   8 20:31:26    -7.167895c -1.76  -4.20c   -0.0000           4
iter:   9 20:31:28    -7.167973c -2.45  -4.34c   -0.0000           1
iter:  10 20:31:35    -7.167990c -2.05  -3.97    -0.0000           3
iter:  11 20:31:42    -7.167953c -1.69  -4.13c   -0.0000           3
iter:  12 20:31:48    -7.167900c -1.31  -3.99    -0.0000           3
iter:  13 20:31:53    -7.168028c -2.57  -4.85c   -0.0000           2
iter:  14 20:31:56    -7.168046c -2.40  -4.20c   -0.0000           1
iter:  15 20:32:02    -7.168043c -2.29  -4.55c   -0.0000           3
iter:  16 20:32:09    -7.168038c -1.85  -4.17c   -0.0000           3
iter:  17 20:32:12    -7.168082c -2.90  -4.65c   -0.0000           1
iter:  18 20:32:14    -7.168080c -3.17  -4.62c   -0.0000           1
iter:  19 20:32:21    -7.168077c -2.99  -4.56c   -0.0000           3
iter:  20 20:32:27    -7.168076c -2.30  -4.43c   -0.0000           3
iter:  21 20:32:30    -7.168080c -2.71  -4.19c   -0.0000           1
iter:  22 20:32:33    -7.168087c -3.52  -4.61c   -0.0000           1
iter:  23 20:32:35    -7.168088c -3.78  -4.81c   -0.0000           1
iter:  24 20:32:40    -7.168089c -3.35  -4.47c   -0.0000           2
iter:  25 20:32:43    -7.168079c -2.86  -4.17c   -0.0000           1
iter:  26 20:32:45    -7.168086c -3.53  -5.17c   -0.0000           1
iter:  27 20:32:48    -7.168088c -4.04  -5.19c   -0.0000           1
iter:  28 20:32:51    -7.168089c -3.70  -4.66c   -0.0000           1
iter:  29 20:32:55    -7.168089c -3.35  -4.76c   -0.0000           2
iter:  30 20:32:58    -7.168090c -4.12  -5.43c   -0.0000           1
iter:  31 20:33:00    -7.168090c -4.20  -5.02c   -0.0000           1
iter:  32 20:33:03    -7.168091c -4.04  -4.89c   -0.0000           1
iter:  33 20:33:06    -7.168090c -4.26  -4.92c   -0.0000           1
iter:  34 20:33:08    -7.168090c -4.28  -5.48c   -0.0000           1
iter:  35 20:33:11    -7.168089c -4.08  -5.27c   -0.0000           1
iter:  36 20:33:14    -7.168090c -4.22  -5.32c   -0.0000           1
iter:  37 20:33:16    -7.168090c -4.25  -5.29c   -0.0000           1
iter:  38 20:33:19    -7.168090c -4.57  -5.60c   -0.0000           1
iter:  39 20:33:21    -7.168090c -4.65  -5.44c   -0.0000           1
iter:  40 20:33:24    -7.168090c -4.67  -5.60c   -0.0000           1
iter:  41 20:33:27    -7.168090c -4.62  -5.52c   -0.0000           1
iter:  42 20:33:29    -7.168090c -4.74  -5.57c   -0.0000           1
iter:  43 20:33:32    -7.168090c -4.56  -5.55c   -0.0000           1
iter:  44 20:33:35    -7.168090c -4.29  -5.37c   -0.0000           1
iter:  45 20:33:37    -7.168090c -4.45  -5.74c   -0.0000           1
iter:  46 20:33:42    -7.168089c -4.17  -4.63c   -0.0000           2
iter:  47 20:33:45    -7.168090c -4.76  -5.82c   -0.0000           1
iter:  48 20:33:47    -7.168090c -4.99  -5.84c   -0.0000           1
iter:  49 20:33:50    -7.168090c -4.82  -5.55c   -0.0000           1
iter:  50 20:33:52    -7.168090c -4.69  -5.50c   -0.0000           1
iter:  51 20:33:55    -7.168090c -4.43  -5.29c   -0.0000           1
iter:  52 20:33:58    -7.168089c -4.38  -5.46c   -0.0000           1
iter:  53 20:34:00    -7.168089c -4.34  -5.47c   -0.0000           1
iter:  54 20:34:03    -7.168090c -4.45  -5.49c   -0.0000           1
iter:  55 20:34:08    -7.168090c -4.53  -4.17c   -0.0000           2
iter:  56 20:34:10    -7.168089c -4.02  -5.05c   -0.0000           1
iter:  57 20:34:15    -7.168088c -3.58  -4.26c   -0.0000           2
iter:  58 20:34:18    -7.168088c -3.81  -5.58c   -0.0000           1
iter:  59 20:34:22    -7.168089c -3.55  -4.15c   -0.0000           2
iter:  60 20:34:29    -7.168086c -3.12  -3.83    -0.0000           3
iter:  61 20:34:31    -7.168089c -3.69  -4.91c   -0.0000           1
iter:  62 20:34:36    -7.168089c -3.81  -4.60c   -0.0000           2
iter:  63 20:34:39    -7.168090c -4.30  -5.29c   -0.0000           1
iter:  64 20:34:43    -7.168090c -4.25  -4.99c   -0.0000           2
iter:  65 20:34:46    -7.168089c -4.51  -5.42c   -0.0000           1
iter:  66 20:34:49    -7.168090c -4.74  -5.73c   -0.0000           1
iter:  67 20:34:51    -7.168090c -4.97  -5.70c   -0.0000           1
iter:  68 20:34:56    -7.168089c -4.59  -4.02c   -0.0000           2
iter:  69 20:35:03    -7.168090c -3.88  -3.64    -0.0000           3
iter:  70 20:35:09    -7.168069c -2.64  -3.48    -0.0000           3
iter:  71 20:35:16    -7.168087c -3.99  -3.71    -0.0000           3
iter:  72 20:35:23    -7.168092c -3.70  -3.84    -0.0000           3
iter:  73 20:35:27    -7.168090c -4.52  -3.83    -0.0000           2
iter:  74 20:35:38    -7.164704c -0.42  -4.59c   -0.0000           5
iter:  75 20:35:49    -7.168087c -3.63  -4.48c   -0.0000           5
iter:  76 20:35:53    -7.168083c -3.65  -4.17c   -0.0000           2
iter:  77 20:35:56    -7.168089c -4.64  -5.74c   -0.0000           1
iter:  78 20:35:58    -7.168090c -5.15  -5.57c   -0.0000           1
iter:  79 20:36:01    -7.168091c -5.20  -5.40c   -0.0000           1
iter:  80 20:36:06    -7.168091c -4.92  -4.20c   -0.0000           2
iter:  81 20:36:08    -7.168090c -5.59  -5.42c   -0.0000           1
iter:  82 20:36:15    -7.168084c -3.49  -3.83    -0.0000           3
iter:  83 20:36:20    -7.168087c -3.33  -3.96    -0.0000           2
iter:  84 20:36:26    -7.168083c -2.44  -3.83    -0.0000           3
iter:  85 20:36:29    -7.168088c -3.02  -5.07c   -0.0000           1
iter:  86 20:36:31    -7.168091c -3.91  -5.15c   -0.0000           1
iter:  87 20:36:38    -7.168090c -3.70  -3.66    -0.0000           3
iter:  88 20:36:53    -7.082613  +0.85  -4.52c   -0.0000           7
iter:  89 20:37:07    -7.168083  -2.58  -4.53c   -0.0000           7
iter:  90 20:37:14    -7.168076  -2.35  -3.41    -0.0000           3
iter:  91 20:37:22    -7.167999c -1.83  -4.71c   -0.0000           4
iter:  92 20:37:35    -7.163271  -0.22  -4.60c   -0.0000           6
iter:  93 20:37:48    -7.167814  -1.31  -4.52c   -0.0000           6
iter:  94 20:37:54    -7.167698  -1.23  -2.81    -0.0000           3
iter:  95 20:38:07    -7.166974c -0.82  -4.39c   -0.0000           6
iter:  96 20:38:28    -6.669879  +1.49  -1.87    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  97 20:38:57    -6.759378  +1.02  -4.37c   -0.0000           6
iter:  98 20:39:15    -6.926688  +1.00  -3.62    -0.0000           9
iter:  99 20:39:34    -6.931969  +1.46  -4.24c   -0.0000           9
iter: 100 20:39:53    -7.025327  +1.17  -3.06    -0.0000           9
iter: 101 20:40:12    -7.098976  +1.23  -4.37c   -0.0000           9
iter: 102 20:40:32    -7.184354  +0.55  -5.07c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 103 20:41:20    -7.077986  +0.81  -3.76    -0.0000          11
iter: 104 20:41:38    -7.099746  +0.86  -4.45c   +0.0000           9
iter: 105 20:41:55    -7.135875  +0.37  -4.22c   -0.0000           8
iter: 106 20:42:14    -7.149787  +0.36  -4.24c   -0.0000           9
iter: 107 20:42:32    -7.160835  -0.12  -4.26c   -0.0000           9
iter: 108 20:42:49    -7.165392  -0.31  -3.89    -0.0000           8
iter: 109 20:43:03    -7.167158  -0.67  -5.68c   -0.0000           7
iter: 110 20:43:20    -7.158730  +0.09  -4.31c   -0.0000           8
iter: 111 20:43:36    -7.155115  +0.29  -4.58c   -0.0000           8
iter: 112 20:43:55    -7.150855  +0.28  -1.93    -0.0000           9
iter: 113 20:44:10    -7.156973  +0.53  -4.32c   -0.0000           7
iter: 114 20:44:26    -7.176973  +0.26  -4.24c   -0.0000           8
iter: 115 20:44:47    -7.149488  +0.99  -4.00    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 116 20:45:27    -7.055835  +0.99  -4.53c   +0.0000          10
iter: 117 20:45:44    -7.067726  +1.10  -4.03c   +0.0000           8
iter: 118 20:46:04    -7.111090  +1.06  -3.23    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 119 20:46:48    -7.087040  +0.56  -3.22    -0.0000          12
iter: 120 20:47:08    -7.181084  -0.21  -1.76    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 121 20:47:41    -7.151059  +0.12  -3.88    -0.0000           8
iter: 122 20:47:54    -7.157101  -0.14  -3.42    -0.0000           6
iter: 123 20:51:17    -7.161773  -0.49  -1.64    -0.0000         101
iter: 124 20:54:40    -7.163274  -0.37  -2.43    -0.0000         101
iter: 125 20:55:05    -7.163553c +0.03  -3.40    -0.0000          12
iter: 126 20:55:28    -7.170155  -0.26  -3.68    -0.0000          11
iter: 127 20:55:50    -7.172535  -0.22  -4.24c   -0.0000          11
iter: 128 20:56:15    -7.172338c -0.07  -3.84    -0.0000          12
iter: 129 20:56:41    -7.142536  +0.50  -3.61    -0.0000          13
iter: 130 20:57:02    -7.155518  +0.48  -1.64    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 131 20:57:33    -7.106995  +0.53  -4.53c   -0.0000           7
iter: 132 20:57:48    -7.103158  +1.03  -3.33    -0.0000           7
iter: 133 21:01:11    -7.136982  +0.72  -1.64    +0.0000         101
iter: 134 21:01:32    -7.154547  +0.46  -4.30c   +0.0000          10
iter: 135 21:04:55    -7.169306  -0.33  -1.65    +0.0000         101
iter: 136 21:08:36    -7.195063  +0.25  -4.24c   +0.0000           9
iter: 137 21:08:50    -7.202652  -0.09  -4.86c   +0.0000           7
iter: 138 21:09:03    -7.207368  -0.34  -3.77    +0.0000           6
iter: 139 21:09:15    -7.143916  +0.56  -3.95    +0.0000           6
iter: 140 21:09:28    -7.218853  -0.42  -3.78    +0.0000           6
iter: 141 21:09:37    -7.226126  -0.47  -4.28c   +0.0000           4
iter: 142 21:09:47    -7.233632  -0.17  -4.76c   +0.0000           5
iter: 143 21:09:58    -7.214677  +0.42  -3.81    +0.0000           5
iter: 144 21:10:09    -7.243045  -0.44  -3.46    +0.0000           5
iter: 145 21:10:19    -7.246034  -0.50  -4.59c   +0.0000           5
iter: 146 21:10:30    -7.247487  -0.58  -3.73    +0.0000           5
iter: 147 21:10:41    -7.241567  +0.07  -3.74    +0.0000           5
iter: 148 21:10:47    -7.249770  -0.34  -3.14    +0.0000           3
iter: 149 21:10:54    -7.252473  -1.16  -4.48c   +0.0000           3
iter: 150 21:11:04    -7.251889c -0.55  -4.78c   +0.0000           5
iter: 151 21:11:15    -7.252455c -0.79  -4.50c   +0.0000           5
iter: 152 21:11:25    -7.252538c -0.80  -4.12c   +0.0000           5
iter: 153 21:11:36    -7.252815c -0.68  -4.16c   +0.0000           5
iter: 154 21:11:41    -7.253559c -1.22  -4.30c   +0.0000           2
iter: 155 21:11:51    -7.253594c -1.43  -4.92c   +0.0000           5
iter: 156 21:12:02    -7.253397c -1.32  -4.96c   +0.0000           5
iter: 157 21:12:12    -7.252839c -1.50  -4.41c   +0.0000           5
iter: 158 21:12:23    -7.252622c -1.15  -3.91    +0.0000           5
iter: 159 21:12:30    -7.253126c -1.72  -3.75    +0.0000           3
iter: 160 21:12:36    -7.253257c -1.72  -3.97    +0.0000           3
iter: 161 21:12:43    -7.253158c -1.93  -3.80    -0.0000           3
iter: 162 21:12:49    -7.252846c -1.87  -3.68    -0.0000           3
iter: 163 21:12:56    -7.252448c -1.75  -3.65    -0.0000           3
iter: 164 21:13:03    -7.252397c -1.90  -3.98    -0.0000           3
iter: 165 21:13:09    -7.252417c -2.14  -4.34c   +0.0000           3
iter: 166 21:13:16    -7.252312c -2.46  -4.19c   +0.0000           3
iter: 167 21:13:23    -7.252182c -2.51  -4.03c   +0.0000           3
iter: 168 21:13:29    -7.252222c -2.07  -4.17c   -0.0000           3
iter: 169 21:13:32    -7.252327c -2.55  -4.33c   -0.0000           1
iter: 170 21:13:36    -7.252399c -2.70  -4.37c   -0.0000           2
iter: 171 21:13:39    -7.252407c -3.01  -4.38c   -0.0000           1
iter: 172 21:13:46    -7.252368c -2.78  -4.38c   -0.0000           3
iter: 173 21:13:48    -7.252327c -2.70  -4.42c   -0.0000           1
iter: 174 21:13:51    -7.252339c -3.19  -4.92c   -0.0000           1
iter: 175 21:13:53    -7.252347c -3.56  -4.71c   -0.0000           1
iter: 176 21:13:56    -7.252356c -3.78  -4.77c   -0.0000           1
iter: 177 21:13:59    -7.252391c -2.97  -4.41c   -0.0000           1
iter: 178 21:14:01    -7.252399c -3.48  -4.87c   -0.0000           1
iter: 179 21:14:04    -7.252403c -3.79  -5.03c   -0.0000           1
iter: 180 21:14:07    -7.252407c -4.02  -4.67c   +0.0000           1
iter: 181 21:14:09    -7.252394c -3.48  -4.74c   +0.0000           1
iter: 182 21:14:14    -7.252388c -3.79  -4.30c   -0.0000           2
iter: 183 21:14:16    -7.252382c -4.07  -5.11c   -0.0000           1
iter: 184 21:14:19    -7.252377c -3.86  -5.03c   -0.0000           1
iter: 185 21:14:26    -7.252332c -2.79  -3.95    +0.0000           3
iter: 186 21:14:32    -7.252373c -3.99  -4.32c   -0.0000           3
iter: 187 21:14:35    -7.252377c -3.97  -5.52c   -0.0000           1
iter: 188 21:14:41    -7.252371c -2.90  -4.19c   -0.0000           3
iter: 189 21:14:44    -7.252378c -3.95  -5.36c   -0.0000           1
iter: 190 21:14:47    -7.252381c -4.63  -5.52c   -0.0000           1
iter: 191 21:14:49    -7.252385c -4.26  -5.13c   -0.0000           1
iter: 192 21:14:52    -7.252388c -4.15  -5.06c   -0.0000           1
iter: 193 21:14:55    -7.252390c -4.22  -4.93c   -0.0000           1
iter: 194 21:14:57    -7.252388c -4.24  -4.94c   -0.0000           1
iter: 195 21:15:00    -7.252389c -4.38  -5.41c   -0.0000           1
iter: 196 21:15:03    -7.252389c -4.39  -5.28c   -0.0000           1
iter: 197 21:15:05    -7.252388c -4.63  -5.28c   -0.0000           1
iter: 198 21:15:08    -7.252389c -4.61  -5.07c   -0.0000           1
iter: 199 21:15:11    -7.252391c -4.17  -4.97c   -0.0000           1
iter: 200 21:15:13    -7.252394c -4.25  -5.13c   -0.0000           1
iter: 201 21:15:16    -7.252393c -3.81  -4.75c   -0.0000           1
iter: 202 21:15:19    -7.252398c -3.71  -5.17c   -0.0000           1
iter: 203 21:15:21    -7.252324c -3.14  -4.56c   -0.0000           1
iter: 204 21:15:24    -7.252220c -2.80  -4.83c   -0.0000           1
iter: 205 21:15:30    -7.252386c -2.77  -4.46c   -0.0000           3
iter: 206 21:15:33    -7.252350c -3.51  -4.71c   -0.0000           1
iter: 207 21:15:36    -7.252199c -3.11  -4.57c   +0.0000           1
iter: 208 21:15:38    -7.252239c -3.52  -4.93c   +0.0000           1
iter: 209 21:15:41    -7.252213c -3.53  -5.05c   +0.0000           1
iter: 210 21:15:44    -7.252190c -3.79  -5.22c   +0.0000           1
iter: 211 21:15:46    -7.252171c -3.94  -5.35c   +0.0000           1
iter: 212 21:15:49    -7.252059c -3.55  -4.88c   +0.0000           1
iter: 213 21:15:51    -7.252098c -3.87  -5.50c   -0.0000           1
iter: 214 21:15:54    -7.252115c -4.42  -5.68c   -0.0000           1
iter: 215 21:15:57    -7.252102c -4.61  -5.55c   +0.0000           1
iter: 216 21:16:01    -7.252082c -4.55  -4.48c   +0.0000           2
iter: 217 21:16:04    -7.252065c -4.42  -5.20c   +0.0000           1
iter: 218 21:16:07    -7.252069c -4.57  -5.37c   +0.0000           1
iter: 219 21:16:09    -7.252085c -4.38  -5.31c   +0.0000           1
iter: 220 21:16:12    -7.252099c -4.38  -5.47c   +0.0000           1
iter: 221 21:16:14    -7.252103c -4.62  -5.57c   +0.0000           1
iter: 222 21:16:17    -7.252105c -4.45  -5.55c   +0.0000           1
iter: 223 21:16:20    -7.252102c -4.64  -5.88c   +0.0000           1
iter: 224 21:16:22    -7.252093c -4.34  -5.57c   +0.0000           1
iter: 225 21:16:25    -7.252093c -4.57  -5.92c   +0.0000           1
iter: 226 21:16:28    -7.252094c -4.66  -5.94c   +0.0000           1
iter: 227 21:16:30    -7.252093c -4.42  -5.81c   +0.0000           1
iter: 228 21:16:33    -7.252092c -4.46  -5.98c   +0.0000           1
iter: 229 21:16:36    -7.252089c -4.38  -5.56c   +0.0000           1
iter: 230 21:16:38    -7.252091c -4.45  -5.70c   +0.0000           1
iter: 231 21:16:43    -7.251970c -2.54  -4.60c   +0.0000           2
iter: 232 21:16:45    -7.252099c -4.17  -4.61c   +0.0000           1
iter: 233 21:16:48    -7.252096c -3.76  -5.55c   +0.0000           1
iter: 234 21:16:51    -7.252096c -4.52  -5.96c   +0.0000           1
iter: 235 21:16:53    -7.252095c -4.34  -5.76c   +0.0000           1
iter: 236 21:16:56    -7.252090c -3.87  -5.41c   +0.0000           1
iter: 237 21:16:59    -7.252092c -4.20  -5.93c   +0.0000           1
iter: 238 21:17:01    -7.252093c -4.77  -5.73c   +0.0000           1
iter: 239 21:17:04    -7.252091c -4.53  -5.99c   +0.0000           1
iter: 240 21:17:08    -7.252089c -4.19  -4.32c   +0.0000           2
iter: 241 21:17:11    -7.252089c -4.65  -6.16c   +0.0000           1
iter: 242 21:17:14    -7.252088c -4.78  -5.72c   +0.0000           1
iter: 243 21:17:16    -7.252088c -4.70  -5.68c   +0.0000           1
iter: 244 21:17:19    -7.252087c -4.91  -5.54c   +0.0000           1
iter: 245 21:17:22    -7.252086c -4.98  -5.41c   +0.0000           1
iter: 246 21:17:24    -7.252086c -4.85  -5.40c   +0.0000           1
iter: 247 21:17:27    -7.252085c -4.74  -5.28c   +0.0000           1
iter: 248 21:17:31    -7.252084c -4.78  -4.07c   +0.0000           2
iter: 249 21:17:34    -7.252084c -4.75  -5.35c   +0.0000           1
iter: 250 21:17:39    -7.252084c -4.61  -4.00    +0.0000           2
iter: 251 21:17:41    -7.252084c -4.89  -5.44c   +0.0000           1
iter: 252 21:17:46    -7.252083c -5.00  -3.94    +0.0000           2
iter: 253 21:17:51    -7.252084c -5.75  -3.98    +0.0000           2
iter: 254 21:17:53    -7.252084c -5.73  -5.93c   +0.0000           1
iter: 255 21:17:58    -7.252083c -5.06  -3.98    +0.0000           2
iter: 256 21:18:00    -7.252083c -5.56  -5.60c   +0.0000           1
iter: 257 21:18:07    -7.252084c -4.33  -4.22c   +0.0000           3
iter: 258 21:18:10    -7.252082c -4.28  -5.21c   +0.0000           1
iter: 259 21:18:12    -7.252083c -5.21  -5.26c   +0.0000           1
iter: 260 21:18:15    -7.252083c -5.65  -5.76c   +0.0000           1
iter: 261 21:18:18    -7.252083c -5.55  -5.73c   +0.0000           1
iter: 262 21:18:20    -7.252083c -5.30  -5.61c   +0.0000           1
iter: 263 21:18:23    -7.252083c -5.69  -6.31c   +0.0000           1
iter: 264 21:18:25    -7.252084c -5.59  -5.59c   +0.0000           1
iter: 265 21:18:28    -7.252084c -5.20  -5.38c   +0.0000           1
iter: 266 21:18:31    -7.252084c -5.31  -5.41c   +0.0000           1
iter: 267 21:18:35    -7.252084c -5.10  -4.19c   +0.0000           2
iter: 268 21:18:38    -7.252083c -5.08  -5.16c   +0.0000           1
iter: 269 21:18:43    -7.252082c -4.38  -3.96    +0.0000           2
iter: 270 21:18:49    -7.252083c -4.22  -4.23c   +0.0000           3
iter: 271 21:18:52    -7.252083c -4.23  -5.11c   +0.0000           1
iter: 272 21:18:54    -7.252084c -5.94  -5.79c   +0.0000           1
iter: 273 21:18:57    -7.252084c -6.38c -5.95c   +0.0000           1

Occupied states converged after 378 e/g evaluations
Unoccupied states are not converged.

Converged after 273 iterations.

Dipole moment: (0.006874, 0.000055, 0.185111) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.654235)
   1 H  ( 0.000000,  0.000000,  0.007523)
   2 H  ( 0.000000,  0.000000,  0.007523)

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

Kinetic:        +12.925858
Potential:      -11.414728
External:        +0.000000
XC:              -9.101711
Entropy (-ST):   +0.000000
Local:           +0.338497
SIC:             +0.000000
--------------------------
Free energy:     -7.252084
Extrapolated:    -7.252084

Spin contamination: 0.981181 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.37887    1.00000    -35.00302    1.00000
    1    -20.71160    1.00000    -21.15738    1.00000
    2    -16.78849    1.00000    -17.52778    1.00000
    3    -12.97292    0.00000    -17.44481    1.00000
    4     -3.60561    0.00000     -3.67509    0.00000
    5     -1.69845    0.00000     -1.82046    0.00000
    6     -1.58600    1.00000     -0.19447    0.00000
    7     -0.41695    0.00000     -0.16693    0.00000
    8     -0.07606    0.00000      0.42858    0.00000
    9      0.15141    0.00000      0.49507    0.00000
   10      0.16321    0.00000      0.87115    0.00000
   11      0.24069    0.00000      0.87665    0.00000
   12      0.39762    0.00000      0.89280    0.00000
   13      0.52485    0.00000      0.97468    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.042     0.042   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.837     0.002   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.001     0.001   0.0% |
 Communicate:                                0.257     0.257   0.0% |
 Hartree integrate/restrict:                 0.028     0.028   0.0% |
 Poisson:                                    0.148     0.008   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.027     0.027   0.0% |
  Communicate to 1D:                         0.022     0.022   0.0% |
  Communicate to 2D:                         0.032     0.032   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.017     0.017   0.0% |
 XC 3D grid:                                 1.395     1.395   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2927.011     1.789   0.1% |
 Apply hamiltonian:                          0.184     0.184   0.0% |
 Density:                                    0.040     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.035     0.035   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2921.692    27.111   0.9% |
  Get Search Direction:                    117.907   117.907   4.0% |-|
  Inner loop:                             2769.003    57.082   1.9% ||
   Energy and gradients:                   279.408     9.135   0.3% |
    Unitary gradients:                      12.238    12.238   0.4% |
    e/g grid calculations:                 258.036     8.841   0.3% |
     Apply hamiltonian:                    249.194   249.194   8.5% |--|
   Unitary matrix:                           0.657     0.657   0.0% |
   Update Kohn-Sham energy:               2431.855     0.061   0.0% |
    Density:                                53.243     0.035   0.0% |
     Atomic density matrices:                3.676     3.676   0.1% |
     Mix:                                   44.174    44.174   1.5% ||
     Multipole moments:                      0.157     0.157   0.0% |
     Pseudo density:                         5.201     5.165   0.2% |
      Symmetrize density:                    0.037     0.037   0.0% |
    Hamiltonian:                          2378.552     2.997   0.1% |
     Atomic:                                 0.373     0.366   0.0% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:          0.464     0.464   0.0% |
     Communicate:                          169.540   169.540   5.8% |-|
     Hartree integrate/restrict:            46.335    46.335   1.6% ||
     New Kinetic Energy:                    14.760    14.760   0.5% |
     Poisson:                              242.636     7.417   0.3% |
      Communicate from 1D:                  59.093    59.093   2.0% ||
      Communicate from 2D:                  63.158    63.158   2.2% ||
      Communicate to 1D:                    32.999    32.999   1.1% |
      Communicate to 2D:                    46.018    46.018   1.6% ||
      FFT 1D:                               12.329    12.329   0.4% |
      FFT 2D:                               21.622    21.622   0.7% |
     XC 3D grid:                          1896.439  1896.439  64.6% |-------------------------|
     vbar:                                   5.007     5.007   0.2% |
  Orthonormalize:                            7.671     0.113   0.0% |
   calc_s_matrix:                            1.106     1.106   0.0% |
   inverse-cholesky:                         0.959     0.959   0.0% |
   projections:                              0.077     0.077   0.0% |
   rotate_psi_s:                             5.417     5.417   0.2% |
 Hamiltonian:                                1.771     0.002   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.138     0.138   0.0% |
  Hartree integrate/restrict:                0.026     0.026   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.172     0.005   0.0% |
   Communicate from 1D:                      0.060     0.060   0.0% |
   Communicate from 2D:                      0.027     0.027   0.0% |
   Communicate to 1D:                        0.023     0.023   0.0% |
   Communicate to 2D:                        0.033     0.033   0.0% |
   FFT 1D:                                   0.009     0.009   0.0% |
   FFT 2D:                                   0.015     0.015   0.0% |
  XC 3D grid:                                1.418     1.418   0.0% |
  vbar:                                      0.004     0.004   0.0% |
 Orthonormalize:                             0.029     0.000   0.0% |
  Orthonormalize:                            0.029     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.021     0.021   0.0% |
 Subspace diag:                              1.505     0.002   0.0% |
  calc_h_matrix:                             1.347     0.048   0.0% |
   Apply hamiltonian:                        1.299     1.299   0.0% |
  diagonalize:                               0.013     0.013   0.0% |
  rotate_psi:                                0.143     0.143   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.883     4.883   0.2% |
-------------------------------------------------------------------
Total:                                              2933.773 100.0%

Memory usage: 604.41 MiB
Date: Wed Oct 18 21:19:01 2023
