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

User:   aes38@compute-13
Date:   Wed Oct 18 20:53:32 2023
Arch:   x86_64
Pid:    4173276
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fourthext/spinflip/9
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: 184.68 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: 230.21 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 20:54:19    -7.163338  -1.42  -4.61c   -0.0000           8
iter:   2 20:54:37    -7.166622  -1.24  -4.57c   +0.0000           9
iter:   3 20:54:56    -7.166647c -1.15  -4.73c   +0.0000           9
iter:   4 20:55:17    -7.167540c -2.13  -4.73c   +0.0000          10
iter:   5 20:55:31    -7.167722c -2.35  -4.87c   +0.0000           7
iter:   6 20:55:48    -7.167817c -1.94  -4.60c   +0.0000           8
iter:   7 20:56:11    -7.167648c -1.32  -4.37c   +0.0000          11
iter:   8 20:56:27    -7.167663c -1.42  -4.69c   +0.0000           8
iter:   9 20:56:40    -7.167901c -2.14  -4.44c   +0.0000           6
iter:  10 20:56:53    -7.167993c -2.46  -4.74c   +0.0000           6
iter:  11 20:57:03    -7.167987c -2.00  -3.99    +0.0000           5
iter:  12 20:57:18    -7.167795c -1.24  -4.41c   +0.0000           7
iter:  13 20:57:32    -7.167970c -1.89  -4.49c   +0.0000           7
iter:  14 20:57:43    -7.168030c -2.17  -4.11c   +0.0000           5
iter:  15 20:57:55    -7.168011c -1.69  -4.47c   -0.0000           6
iter:  16 20:58:06    -7.168075c -2.65  -3.89    +0.0000           5
iter:  17 20:58:19    -7.168077c -2.79  -4.56c   -0.0000           6
iter:  18 20:58:29    -7.168034c -1.65  -4.20c   +0.0000           5
iter:  19 20:58:32    -7.168087c -2.91  -4.90c   +0.0000           1
iter:  20 20:58:42    -7.168091c -3.51  -3.45    +0.0000           5
iter:  21 20:58:45    -7.168093c -3.37  -4.25c   +0.0000           1
iter:  22 20:58:48    -7.168089c -3.29  -4.62c   +0.0000           1
iter:  23 20:58:50    -7.168091c -3.25  -4.67c   +0.0000           1
iter:  24 20:58:53    -7.168090c -3.67  -4.81c   +0.0000           1
iter:  25 20:58:55    -7.168089c -3.76  -4.73c   +0.0000           1
iter:  26 20:58:58    -7.168089c -3.64  -4.83c   +0.0000           1
iter:  27 20:59:01    -7.168091c -4.13  -5.43c   +0.0000           1
iter:  28 20:59:03    -7.168092c -4.60  -5.47c   +0.0000           1
iter:  29 20:59:06    -7.168092c -4.55  -5.40c   +0.0000           1
iter:  30 20:59:09    -7.168093c -4.17  -5.24c   +0.0000           1
iter:  31 20:59:11    -7.168092c -4.63  -5.55c   +0.0000           1
iter:  32 20:59:14    -7.168092c -4.55  -5.45c   +0.0000           1
iter:  33 20:59:16    -7.168092c -4.37  -5.28c   +0.0000           1
iter:  34 20:59:19    -7.168091c -4.17  -5.23c   +0.0000           1
iter:  35 20:59:22    -7.168091c -4.36  -5.32c   +0.0000           1
iter:  36 20:59:24    -7.168092c -4.75  -5.87c   +0.0000           1
iter:  37 20:59:29    -7.168092c -4.70  -4.42c   +0.0000           2
iter:  38 20:59:32    -7.168092c -4.86  -5.86c   +0.0000           1
iter:  39 20:59:34    -7.168092c -4.27  -5.18c   +0.0000           1
iter:  40 20:59:47    -7.168092c -4.10  -4.58c   +0.0000           6
iter:  41 20:59:49    -7.168092c -4.52  -5.68c   +0.0000           1
iter:  42 20:59:52    -7.168092c -4.73  -5.73c   +0.0000           1
iter:  43 20:59:55    -7.168092c -4.90  -5.74c   +0.0000           1
iter:  44 20:59:57    -7.168092c -4.74  -5.51c   +0.0000           1
iter:  45 21:00:00    -7.168092c -4.59  -5.54c   +0.0000           1
iter:  46 21:00:05    -7.168091c -4.47  -4.82c   +0.0000           2
iter:  47 21:00:07    -7.168092c -4.54  -5.67c   +0.0000           1
iter:  48 21:00:10    -7.168092c -4.54  -5.65c   +0.0000           1
iter:  49 21:00:18    -7.168092c -4.41  -3.98    -0.0000           4
iter:  50 21:00:21    -7.168092c -4.68  -5.71c   -0.0000           1
iter:  51 21:00:24    -7.168091c -4.34  -5.50c   -0.0000           1
iter:  52 21:00:28    -7.168091c -4.48  -4.77c   +0.0000           2
iter:  53 21:00:31    -7.168092c -4.75  -5.98c   +0.0000           1
iter:  54 21:00:34    -7.168092c -4.82  -5.81c   +0.0000           1
iter:  55 21:00:44    -7.168088c -3.44  -3.98    -0.0000           5
iter:  56 21:00:47    -7.168091c -4.53  -5.21c   -0.0000           1
iter:  57 21:00:59    -7.168093c -4.47  -3.44    -0.0000           6
iter:  58 21:01:02    -7.168092c -4.93  -5.76c   -0.0000           1
iter:  59 21:01:07    -7.168090c -4.32  -5.12c   -0.0000           2
iter:  60 21:01:09    -7.168091c -4.82  -6.21c   -0.0000           1
iter:  61 21:01:12    -7.168092c -5.11  -6.03c   -0.0000           1
iter:  62 21:01:21    -7.168092c -4.43  -4.66c   +0.0000           4
iter:  63 21:01:23    -7.168092c -4.62  -5.86c   +0.0000           1
iter:  64 21:01:34    -7.168091c -4.35  -3.64    -0.0000           5
iter:  65 21:01:36    -7.168091c -4.51  -5.77c   -0.0000           1
iter:  66 21:01:41    -7.168092c -4.80  -4.65c   -0.0000           2
iter:  67 21:01:44    -7.168093c -4.53  -5.58c   -0.0000           1
iter:  68 21:01:52    -7.168093c -4.47  -4.34c   +0.0000           4
iter:  69 21:01:55    -7.168092c -4.92  -5.76c   +0.0000           1
iter:  70 21:02:03    -7.168090c -4.17  -4.14c   +0.0000           4
iter:  71 21:02:06    -7.168091c -4.66  -6.21c   +0.0000           1
iter:  72 21:02:09    -7.168092c -5.41  -5.88c   +0.0000           1
iter:  73 21:02:11    -7.168092c -5.88  -6.54c   +0.0000           1
iter:  74 21:02:14    -7.168092c -5.18  -5.92c   +0.0000           1
iter:  75 21:02:17    -7.168091c -4.64  -5.83c   +0.0000           1
iter:  76 21:02:21    -7.168088c -3.60  -4.80c   -0.0000           2
iter:  77 21:02:32    -7.168091c -4.36  -4.56c   +0.0000           5
iter:  78 21:02:40    -7.168093c -4.11  -4.39c   +0.0000           4
iter:  79 21:02:51    -7.168092c -5.13  -3.43    +0.0000           5
iter:  80 21:02:59    -7.168091c -4.32  -4.21c   +0.0000           4
iter:  81 21:03:02    -7.168091c -4.44  -5.77c   +0.0000           1
iter:  82 21:03:19    -7.168087c -3.47  -3.67    +0.0000           8
iter:  83 21:03:21    -7.168089c -3.91  -5.44c   +0.0000           1
iter:  84 21:03:42    -7.168067c -2.13  -4.43c   +0.0000          10
iter:  85 21:04:02    -7.168093c -4.26  -4.89c   +0.0000          10
iter:  86 21:04:05    -7.168093c -4.31  -5.49c   +0.0000           1
iter:  87 21:04:13    -7.168093c -3.90  -4.12c   +0.0000           4
iter:  88 21:04:24    -7.168092c -4.39  -4.12c   +0.0000           5
iter:  89 21:04:42    -7.168073c -2.59  -4.45c   +0.0000           9
iter:  90 21:04:51    -7.168086c -3.31  -4.08c   -0.0000           4
iter:  91 21:05:08    -7.168094c -4.26  -4.03c   -0.0000           8
iter:  92 21:05:17    -7.168095c -3.61  -4.23c   +0.0000           4
iter:  93 21:05:27    -7.168093c -4.25  -4.10c   +0.0000           5
iter:  94 21:05:48    -7.168027c -2.20  -4.54c   -0.0000          10
iter:  95 21:06:06    -7.168088c -3.75  -4.44c   +0.0000           9
iter:  96 21:06:25    -7.168097c -3.40  -4.36c   +0.0000           9
iter:  97 21:06:33    -7.168093c -4.58  -3.84    +0.0000           4
iter:  98 21:06:42    -7.168093c -4.39  -4.00    +0.0000           4
iter:  99 21:07:00    -7.168076c -2.42  -4.71c   +0.0000           9
iter: 100 21:07:19    -7.168093c -2.83  -4.59c   +0.0000           9
iter: 101 21:07:35    -7.168092c -3.98  -3.99    +0.0000           8
iter: 102 21:07:48    -7.168093c -4.91  -4.46c   +0.0000           6
iter: 103 21:07:50    -7.168094c -5.09  -5.41c   +0.0000           1
iter: 104 21:08:01    -7.168095c -2.89  -4.10c   +0.0000           5
iter: 105 21:08:19    -7.168056c -2.28  -4.49c   +0.0000           9
iter: 106 21:08:36    -7.168087c -3.18  -3.99    +0.0000           8
iter: 107 21:08:57    -7.168090c -3.10  -2.87    +0.0000          10
iter: 108 21:09:13    -7.168093c -4.49  -4.02c   -0.0000           8
iter: 109 21:09:22    -7.168093c -4.58  -4.44c   +0.0000           4
iter: 110 21:09:31    -7.168093c -4.81  -4.33c   +0.0000           4
iter: 111 21:09:47    -7.168091c -3.86  -3.66    +0.0000           8
iter: 112 21:09:56    -7.168092c -4.63  -3.61    +0.0000           4
iter: 113 21:10:07    -7.168092c -4.00  -3.37    +0.0000           5
iter: 114 21:10:11    -7.168092c -3.97  -4.52c   +0.0000           2
iter: 115 21:10:14    -7.168093c -3.82  -5.14c   +0.0000           1
iter: 116 21:10:25    -7.168092c -3.82  -3.94    +0.0000           5
iter: 117 21:10:29    -7.168091c -4.24  -4.57c   +0.0000           2
iter: 118 21:10:42    -7.168092c -4.21  -4.51c   +0.0000           6
iter: 119 21:10:56    -7.168090c -3.38  -3.47    +0.0000           7
iter: 120 21:10:59    -7.168091c -4.04  -5.28c   +0.0000           1
iter: 121 21:11:15    -7.168087c -3.41  -3.70    +0.0000           8
iter: 122 21:11:36    -7.168065c -2.45  -4.40c   +0.0000          10
iter: 123 21:11:56    -7.168023c -2.08  -4.27c   +0.0000          10
iter: 124 21:12:17    -7.167983c -1.97  -4.40c   +0.0000          10
iter: 125 21:12:43    -7.151432  +0.17  -4.53c   +0.0000          13
iter: 126 21:13:08    -7.167849  -1.32  -4.30c   +0.0000          12
iter: 127 21:13:28    -7.167619  -1.04  -4.61c   +0.0000          10
iter: 128 21:13:49    -7.167889c -1.72  -4.16c   +0.0000          10
iter: 129 21:14:13    -7.167628c -1.19  -4.68c   +0.0000          12
iter: 130 21:14:40    -7.165158c -0.45  -4.35c   +0.0000          13
iter: 131 21:15:05    -7.163314  -0.29  -4.77c   +0.0000          12
iter: 132 21:15:31    -7.156206  +0.04  -4.79c   +0.0000          13
iter: 133 21:15:58    -7.165595  -0.48  -4.68c   +0.0000          13
iter: 134 21:16:25    -7.166969  -0.47  -4.40c   +0.0000          13
iter: 135 21:16:45    -7.018334  +0.38  -1.62    +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 136 21:17:08    -7.115187  +0.23  -0.78    -0.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter: 137 21:17:31    -7.165809  -0.94  -3.76    +0.0000           4
iter: 138 21:17:37    -7.166667  -0.57  -3.92    -0.0000           3
iter: 139 21:17:46    -7.166691c -0.42  -4.12c   -0.0000           4
iter: 140 21:17:55    -7.167867c -1.12  -4.37c   -0.0000           4
iter: 141 21:18:03    -7.167887c -0.97  -3.95    -0.0000           4
iter: 142 21:18:10    -7.168111c -1.17  -3.71    -0.0000           3
iter: 143 21:18:18    -7.168236c -1.44  -3.90    -0.0000           4
iter: 144 21:18:27    -7.167884c -0.77  -4.49c   -0.0000           4
iter: 145 21:18:38    -7.167816c -0.79  -4.61c   -0.0000           5
iter: 146 21:18:50    -7.167431c -0.52  -4.76c   -0.0000           6
iter: 147 21:19:05    -7.162197  -0.14  -3.19    -0.0000           7
iter: 148 21:19:15    -7.157142  +0.45  -4.14c   -0.0000           5
iter: 149 21:19:28    -7.125949  +0.90  -3.96    -0.0000           6
iter: 150 21:19:45    -6.777758  +1.62  -4.15c   -0.0000           8
iter: 151 21:20:00    -7.088148  +0.80  -4.16c   -0.0000           7
iter: 152 21:20:12    -7.145092  +0.67  -3.98    -0.0000           6
iter: 153 21:20:23    -7.146227  +0.68  -3.00    -0.0000           5
iter: 154 21:20:35    -7.007239  +1.36  -4.25c   -0.0000           6
iter: 155 21:20:46    -7.213679  +0.08  -3.83    -0.0000           5
iter: 156 21:20:57    -7.227326  -0.48  -4.30c   -0.0000           5
iter: 157 21:21:07    -7.232483  -0.90  -4.40c   -0.0000           5
iter: 158 21:21:16    -7.222960  +0.28  -3.95    -0.0000           4
iter: 159 21:21:30    -7.233867  -0.02  -4.37c   -0.0000           7
iter: 160 21:21:39    -7.239823  -0.62  -4.62c   -0.0000           4
iter: 161 21:21:47    -7.242099  -0.72  -4.31c   -0.0000           4
iter: 162 21:21:56    -7.242716c -0.52  -4.20c   -0.0000           4
iter: 163 21:22:06    -7.243749c -0.51  -4.76c   -0.0000           5
iter: 164 21:22:17    -7.244618c -0.53  -5.18c   -0.0000           5
iter: 165 21:22:26    -7.245823c -0.60  -4.96c   -0.0000           4
iter: 166 21:22:34    -7.246641c -0.29  -4.78c   -0.0000           4
iter: 167 21:22:41    -7.248851c -1.02  -2.89    -0.0000           3
iter: 168 21:22:47    -7.248975c -0.78  -2.71    -0.0000           3
iter: 169 21:22:54    -7.249006c -0.98  -2.56    -0.0000           3
iter: 170 21:23:03    -7.248793c -1.10  -4.98c   -0.0000           4
iter: 171 21:23:09    -7.248801c -1.25  -2.50    -0.0000           3
iter: 172 21:23:18    -7.248292c -0.89  -4.81c   -0.0000           4
iter: 173 21:23:26    -7.247865c -0.63  -4.68c   -0.0000           4
iter: 174 21:23:35    -7.248671c -1.04  -4.80c   -0.0000           4
iter: 175 21:23:45    -7.247896c -0.74  -4.86c   -0.0000           5
iter: 176 21:23:54    -7.248329c -0.65  -4.54c   -0.0000           4
iter: 177 21:24:03    -7.249107c -0.90  -4.68c   -0.0000           4
iter: 178 21:24:13    -7.247599c -0.46  -5.02c   -0.0000           5
iter: 179 21:24:22    -7.249085c -0.96  -4.68c   -0.0000           4
iter: 180 21:24:30    -7.250072c -0.80  -4.91c   -0.0000           4
iter: 181 21:24:39    -7.250072c -1.07  -4.67c   -0.0000           4
iter: 182 21:24:47    -7.250212c -0.90  -4.69c   -0.0000           4
iter: 183 21:24:56    -7.250796c -1.14  -4.78c   -0.0000           4
iter: 184 21:25:05    -7.250596c -1.09  -4.68c   -0.0000           4
iter: 185 21:25:14    -7.250698c -1.40  -4.84c   -0.0000           4
iter: 186 21:25:22    -7.250800c -1.42  -5.07c   -0.0000           4
iter: 187 21:25:31    -7.250658c -1.24  -5.05c   -0.0000           4
iter: 188 21:25:38    -7.250968c -1.68  -3.09    -0.0000           3
iter: 189 21:25:44    -7.251189c -1.76  -3.23    -0.0000           3
iter: 190 21:25:51    -7.251243c -1.80  -3.14    -0.0000           3
iter: 191 21:25:57    -7.251273c -2.04  -3.33    -0.0000           3
iter: 192 21:26:04    -7.251191c -1.87  -3.25    -0.0000           3
iter: 193 21:26:11    -7.251104c -2.13  -3.33    -0.0000           3
iter: 194 21:26:17    -7.250973c -2.22  -3.27    -0.0000           3
iter: 195 21:26:24    -7.250728c -1.88  -3.06    -0.0000           3
iter: 196 21:26:30    -7.250620c -2.01  -3.13    -0.0000           3
iter: 197 21:26:37    -7.250662c -1.99  -3.15    -0.0000           3
iter: 198 21:26:44    -7.250628c -1.87  -2.91    -0.0000           3
iter: 199 21:26:50    -7.250598c -1.71  -2.79    -0.0000           3
iter: 200 21:26:57    -7.250734c -1.78  -2.89    -0.0000           3
iter: 201 21:27:03    -7.250731c -1.76  -2.66    -0.0000           3
iter: 202 21:27:10    -7.250604c -1.57  -2.62    -0.0000           3
iter: 203 21:27:17    -7.250593c -1.70  -2.72    -0.0000           3
iter: 204 21:27:25    -7.250328c -1.56  -4.85c   -0.0000           4
iter: 205 21:27:32    -7.250487c -1.90  -2.94    -0.0000           3
iter: 206 21:27:38    -7.250684c -1.98  -3.15    -0.0000           3
iter: 207 21:27:45    -7.250600c -1.63  -2.86    -0.0000           3
iter: 208 21:27:52    -7.250763c -2.19  -3.45    -0.0000           3
iter: 209 21:27:58    -7.250901c -2.42  -3.46    -0.0000           3
iter: 210 21:28:05    -7.250869c -2.31  -3.25    -0.0000           3
iter: 211 21:28:11    -7.250831c -2.53  -3.28    -0.0000           3
iter: 212 21:28:18    -7.250804c -2.37  -3.10    -0.0000           3
iter: 213 21:28:25    -7.250738c -2.27  -3.11    -0.0000           3
iter: 214 21:28:31    -7.250778c -2.51  -3.44    -0.0000           3
iter: 215 21:28:38    -7.250811c -2.45  -3.04    -0.0000           3
iter: 216 21:28:44    -7.250785c -2.44  -3.16    -0.0000           3
iter: 217 21:28:51    -7.250797c -2.56  -3.34    -0.0000           3
iter: 218 21:28:58    -7.250754c -2.15  -2.90    -0.0000           3
iter: 219 21:29:04    -7.250776c -2.57  -3.35    -0.0000           3
iter: 220 21:29:11    -7.250814c -2.67  -3.49    -0.0000           3
iter: 221 21:29:17    -7.250774c -2.60  -3.03    -0.0000           3
iter: 222 21:29:24    -7.250757c -2.46  -3.05    -0.0000           3
iter: 223 21:29:31    -7.250771c -2.79  -3.54    -0.0000           3
iter: 224 21:29:37    -7.250780c -2.89  -3.25    -0.0000           3
iter: 225 21:29:44    -7.250762c -2.96  -3.28    -0.0000           3
iter: 226 21:29:50    -7.250738c -2.92  -3.19    -0.0000           3
iter: 227 21:29:57    -7.250732c -3.09  -3.49    -0.0000           3
iter: 228 21:30:04    -7.250724c -3.14  -3.44    -0.0000           3
iter: 229 21:30:11    -7.250707c -3.10  -3.45    -0.0000           3
iter: 230 21:30:17    -7.250715c -3.44  -3.91    -0.0000           3
iter: 231 21:30:24    -7.250736c -3.50  -4.11c   -0.0000           3
iter: 232 21:30:30    -7.250746c -3.67  -4.02c   -0.0000           3
iter: 233 21:30:33    -7.250753c -3.94  -4.91c   -0.0000           1
iter: 234 21:30:36    -7.250747c -3.73  -4.82c   -0.0000           1
iter: 235 21:30:38    -7.250743c -4.36  -5.43c   -0.0000           1
iter: 236 21:30:41    -7.250739c -4.61  -5.44c   -0.0000           1
iter: 237 21:30:43    -7.250737c -4.61  -5.16c   -0.0000           1
iter: 238 21:30:50    -7.250738c -4.00  -4.28c   -0.0000           3
iter: 239 21:30:53    -7.250741c -4.43  -5.29c   -0.0000           1
iter: 240 21:30:59    -7.250748c -4.33  -4.05c   -0.0000           3
iter: 241 21:31:06    -7.250754c -3.97  -3.92    -0.0000           3
iter: 242 21:31:12    -7.250761c -3.67  -3.59    -0.0000           3
iter: 243 21:31:19    -7.250752c -3.82  -3.48    -0.0000           3
iter: 244 21:31:26    -7.250746c -4.12  -3.92    -0.0000           3
iter: 245 21:31:32    -7.250742c -4.32  -4.03c   -0.0000           3
iter: 246 21:31:39    -7.250732c -3.91  -3.83    -0.0000           3
iter: 247 21:31:45    -7.250738c -3.83  -3.90    -0.0000           3
iter: 248 21:31:48    -7.250742c -4.36  -5.19c   -0.0000           1
iter: 249 21:31:50    -7.250745c -4.50  -5.03c   -0.0000           1
iter: 250 21:31:53    -7.250750c -4.64  -5.09c   -0.0000           1
iter: 251 21:32:00    -7.250754c -3.84  -4.12c   -0.0000           3
iter: 252 21:32:02    -7.250755c -4.50  -5.03c   -0.0000           1
iter: 253 21:32:05    -7.250753c -4.69  -5.40c   -0.0000           1
iter: 254 21:32:11    -7.250748c -4.48  -4.14c   -0.0000           3
iter: 255 21:32:18    -7.250745c -4.64  -4.25c   -0.0000           3
iter: 256 21:32:25    -7.250744c -4.48  -3.91    -0.0000           3
iter: 257 21:32:31    -7.250739c -4.01  -3.88    -0.0000           3
iter: 258 21:32:34    -7.250743c -4.86  -5.25c   -0.0000           1
iter: 259 21:32:36    -7.250744c -4.95  -5.18c   -0.0000           1
iter: 260 21:32:39    -7.250744c -4.97  -5.37c   -0.0000           1
iter: 261 21:32:46    -7.250741c -4.68  -4.31c   -0.0000           3
iter: 262 21:32:48    -7.250744c -4.93  -5.15c   -0.0000           1
iter: 263 21:32:51    -7.250743c -5.43  -5.80c   -0.0000           1
iter: 264 21:32:53    -7.250743c -5.75  -5.57c   -0.0000           1
iter: 265 21:32:56    -7.250742c -5.43  -5.39c   -0.0000           1
iter: 266 21:32:59    -7.250742c -5.00  -5.31c   -0.0000           1
iter: 267 21:33:01    -7.250742c -5.44  -5.55c   -0.0000           1
iter: 268 21:33:04    -7.250741c -5.66  -5.61c   -0.0000           1
iter: 269 21:33:07    -7.250741c -5.81  -5.57c   -0.0000           1
iter: 270 21:33:09    -7.250742c -5.32  -5.18c   -0.0000           1
iter: 271 21:33:12    -7.250742c -5.20  -5.58c   -0.0000           1
iter: 272 21:33:14    -7.250742c -5.86  -5.90c   -0.0000           1
iter: 273 21:33:17    -7.250743c -6.18c -5.91c   -0.0000           1

Occupied states converged after 443 e/g evaluations
Unoccupied states are not converged.

Converged after 273 iterations.

Dipole moment: (0.011008, 0.000603, 0.184701) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.654205)
   1 H  ( 0.000000,  0.000000,  0.007525)
   2 H  ( 0.000000,  0.000000,  0.007525)

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

Kinetic:        +12.925981
Potential:      -11.414038
External:        +0.000000
XC:              -9.101183
Entropy (-ST):   +0.000000
Local:           +0.338497
SIC:             +0.000000
--------------------------
Free energy:     -7.250743
Extrapolated:    -7.250743

Spin contamination: 0.981177 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.37968    1.00000    -35.00384    1.00000
    1    -20.71235    1.00000    -21.15815    1.00000
    2    -16.78916    1.00000    -17.52875    1.00000
    3    -12.97953    0.00000    -17.44553    1.00000
    4     -3.62221    0.00000     -3.67716    0.00000
    5     -1.67004    0.00000     -1.82158    0.00000
    6     -1.58602    1.00000     -0.19472    0.00000
    7     -0.47550    0.00000     -0.17057    0.00000
    8      0.15148    0.00000      0.42853    0.00000
    9      0.19411    0.00000      0.49481    0.00000
   10      0.38320    0.00000      0.87091    0.00000
   11      0.39564    0.00000      0.87609    0.00000
   12      2.66806    0.00000      0.89266    0.00000
   13      2.81127    0.00000      0.97413    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.044     0.043   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.866     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:                                0.258     0.258   0.0% |
 Hartree integrate/restrict:                 0.028     0.028   0.0% |
 Poisson:                                    0.171     0.008   0.0% |
  Communicate from 1D:                       0.055     0.055   0.0% |
  Communicate from 2D:                       0.027     0.027   0.0% |
  Communicate to 1D:                         0.023     0.023   0.0% |
  Communicate to 2D:                         0.031     0.031   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.017     0.017   0.0% |
 XC 3D grid:                                 1.402     1.402   0.1% |
 vbar:                                       0.005     0.005   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2381.798     1.594   0.1% |
 Apply hamiltonian:                          0.184     0.184   0.0% |
 Density:                                    0.037     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.031     0.031   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                2377.834    26.829   1.1% |
  Get Search Direction:                    119.258   119.258   5.0% |-|
  Inner loop:                             2223.935    47.187   2.0% ||
   Energy and gradients:                   224.297     7.283   0.3% |
    Unitary gradients:                       9.926     9.926   0.4% |
    e/g grid calculations:                 207.087     7.029   0.3% |
     Apply hamiltonian:                    200.058   200.058   8.4% |--|
   Unitary matrix:                           0.539     0.539   0.0% |
   Update Kohn-Sham energy:               1951.912     0.045   0.0% |
    Density:                                43.130     0.028   0.0% |
     Atomic density matrices:                3.488     3.488   0.1% |
     Mix:                                   35.250    35.250   1.5% ||
     Multipole moments:                      0.140     0.140   0.0% |
     Pseudo density:                         4.224     4.198   0.2% |
      Symmetrize density:                    0.026     0.026   0.0% |
    Hamiltonian:                          1908.737     2.475   0.1% |
     Atomic:                                 0.319     0.314   0.0% |
      XC Correction:                         0.005     0.005   0.0% |
     Calculate atomic Hamiltonians:          0.369     0.369   0.0% |
     Communicate:                          137.352   137.352   5.8% |-|
     Hartree integrate/restrict:            34.689    34.689   1.5% ||
     New Kinetic Energy:                    12.089    12.089   0.5% |
     Poisson:                              192.748     5.780   0.2% |
      Communicate from 1D:                  48.577    48.577   2.0% ||
      Communicate from 2D:                  47.860    47.860   2.0% ||
      Communicate to 1D:                    26.305    26.305   1.1% |
      Communicate to 2D:                    37.336    37.336   1.6% ||
      FFT 1D:                                9.873     9.873   0.4% |
      FFT 2D:                               17.016    17.016   0.7% |
     XC 3D grid:                          1524.844  1524.844  63.8% |-------------------------|
     vbar:                                   3.853     3.853   0.2% |
  Orthonormalize:                            7.813     0.106   0.0% |
   calc_s_matrix:                            1.113     1.113   0.0% |
   inverse-cholesky:                         1.128     1.128   0.0% |
   projections:                              0.069     0.069   0.0% |
   rotate_psi_s:                             5.396     5.396   0.2% |
 Hamiltonian:                                1.699     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:                               0.121     0.121   0.0% |
  Hartree integrate/restrict:                0.029     0.029   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.171     0.005   0.0% |
   Communicate from 1D:                      0.032     0.032   0.0% |
   Communicate from 2D:                      0.054     0.054   0.0% |
   Communicate to 1D:                        0.024     0.024   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:                                1.360     1.360   0.1% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.030     0.000   0.0% |
  Orthonormalize:                            0.030     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:                              0.421     0.000   0.0% |
  calc_h_matrix:                             0.375     0.013   0.0% |
   Apply hamiltonian:                        0.362     0.362   0.0% |
  diagonalize:                               0.004     0.004   0.0% |
  rotate_psi:                                0.040     0.040   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.846     4.846   0.2% |
-------------------------------------------------------------------
Total:                                              2388.554 100.0%

Memory usage: 493.81 MiB
Date: Wed Oct 18 21:33:21 2023
