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

User:   aes38@compute-10
Date:   Wed Oct 18 20:32:01 2023
Arch:   x86_64
Pid:    1826004
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fourthext/spinflip/7
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: 187.04 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: 234.17 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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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 20:32:35    -7.163338  -1.42  -4.66c   -0.0000           6
iter:   2 20:32:48    -7.166622  -1.24  -4.43c   -0.0000           6
iter:   3 20:33:01    -7.166648c -1.15  -4.62c   -0.0000           6
iter:   4 20:33:11    -7.167540c -2.13  -4.59c   -0.0000           5
iter:   5 20:33:22    -7.167722c -2.35  -5.53c   -0.0000           5
iter:   6 20:33:35    -7.167817c -1.94  -4.70c   -0.0000           6
iter:   7 20:33:45    -7.167648c -1.32  -4.04c   -0.0000           5
iter:   8 20:33:56    -7.167656c -1.40  -4.27c   -0.0000           5
iter:   9 20:34:04    -7.167904c -2.14  -4.58c   -0.0000           4
iter:  10 20:34:15    -7.167993c -2.45  -4.73c   -0.0000           5
iter:  11 20:34:24    -7.167988c -2.00  -4.05c   -0.0000           4
iter:  12 20:34:34    -7.167809c -1.26  -4.14c   +0.0000           5
iter:  13 20:34:45    -7.167953c -1.73  -4.74c   +0.0000           5
iter:  14 20:34:54    -7.168029c -2.19  -4.11c   +0.0000           4
iter:  15 20:35:03    -7.168041c -1.93  -4.31c   +0.0000           4
iter:  16 20:35:11    -7.168076c -2.36  -4.06c   +0.0000           4
iter:  17 20:35:20    -7.168077c -2.80  -4.15c   +0.0000           4
iter:  18 20:35:28    -7.168074c -2.10  -4.02c   +0.0000           4
iter:  19 20:35:31    -7.168087c -3.10  -4.66c   +0.0000           1
iter:  20 20:35:34    -7.168090c -3.56  -4.51c   +0.0000           1
iter:  21 20:35:36    -7.168089c -3.45  -4.28c   +0.0000           1
iter:  22 20:35:39    -7.168078c -2.22  -4.34c   +0.0000           1
iter:  23 20:35:42    -7.168089c -3.72  -4.83c   +0.0000           1
iter:  24 20:35:44    -7.168090c -4.21  -5.24c   +0.0000           1
iter:  25 20:35:47    -7.168090c -3.74  -4.74c   +0.0000           1
iter:  26 20:35:50    -7.168088c -3.23  -4.78c   +0.0000           1
iter:  27 20:35:52    -7.168090c -4.10  -5.67c   +0.0000           1
iter:  28 20:35:55    -7.168091c -4.49  -5.40c   +0.0000           1
iter:  29 20:35:58    -7.168091c -4.34  -5.26c   +0.0000           1
iter:  30 20:36:00    -7.168092c -4.31  -5.07c   +0.0000           1
iter:  31 20:36:03    -7.168091c -4.12  -5.10c   +0.0000           1
iter:  32 20:36:05    -7.168091c -4.76  -5.82c   +0.0000           1
iter:  33 20:36:08    -7.168091c -4.91  -5.88c   +0.0000           1
iter:  34 20:36:11    -7.168091c -4.91  -5.37c   +0.0000           1
iter:  35 20:36:13    -7.168090c -4.06  -5.23c   +0.0000           1
iter:  36 20:36:16    -7.168090c -5.00  -6.02c   +0.0000           1
iter:  37 20:36:19    -7.168090c -5.16  -5.70c   +0.0000           1
iter:  38 20:36:21    -7.168090c -4.85  -5.44c   +0.0000           1
iter:  39 20:36:26    -7.168090c -4.62  -4.79c   +0.0000           2
iter:  40 20:36:29    -7.168091c -3.94  -5.49c   +0.0000           1
iter:  41 20:36:31    -7.168091c -5.23  -5.73c   +0.0000           1
iter:  42 20:36:34    -7.168091c -5.79  -6.27c   +0.0000           1
iter:  43 20:36:37    -7.168090c -5.23  -5.59c   +0.0000           1
iter:  44 20:36:39    -7.168090c -4.87  -5.49c   +0.0000           1
iter:  45 20:36:42    -7.168090c -4.33  -5.00c   +0.0000           1
iter:  46 20:36:48    -7.168089c -4.30  -3.99    +0.0000           3
iter:  47 20:36:51    -7.168090c -4.39  -5.66c   +0.0000           1
iter:  48 20:36:54    -7.168091c -4.18  -5.22c   +0.0000           1
iter:  49 20:36:56    -7.168091c -4.76  -5.88c   +0.0000           1
iter:  50 20:36:59    -7.168091c -4.57  -5.90c   +0.0000           1
iter:  51 20:37:02    -7.168090c -4.50  -5.79c   +0.0000           1
iter:  52 20:37:04    -7.168090c -4.48  -5.91c   +0.0000           1
iter:  53 20:37:07    -7.168090c -4.23  -5.71c   +0.0000           1
iter:  54 20:37:10    -7.168091c -4.47  -6.17c   +0.0000           1
iter:  55 20:37:12    -7.168092c -4.77  -5.83c   +0.0000           1
iter:  56 20:37:15    -7.168092c -4.86  -6.05c   +0.0000           1
iter:  57 20:37:19    -7.168090c -4.14  -4.89c   +0.0000           2
iter:  58 20:37:22    -7.168091c -4.84  -6.20c   +0.0000           1
iter:  59 20:37:25    -7.168091c -5.27  -5.94c   +0.0000           1
iter:  60 20:37:27    -7.168091c -4.88  -5.65c   +0.0000           1
iter:  61 20:37:32    -7.168091c -4.10  -4.84c   +0.0000           2
iter:  62 20:37:38    -7.168091c -3.94  -4.08c   +0.0000           3
iter:  63 20:37:45    -7.168091c -4.06  -3.84    +0.0000           3
iter:  64 20:37:48    -7.168091c -3.92  -5.24c   +0.0000           1
iter:  65 20:37:50    -7.168092c -3.87  -4.87c   +0.0000           1
iter:  66 20:38:07    -7.157134  -0.03  -4.61c   +0.0000           8
iter:  67 20:38:22    -7.168094  -3.79  -4.49c   +0.0000           7
iter:  68 20:38:24    -7.168090  -3.51  -5.44c   +0.0000           1
iter:  69 20:38:27    -7.168092c -4.98  -5.89c   +0.0000           1
iter:  70 20:38:29    -7.168092c -5.15  -5.99c   +0.0000           1
iter:  71 20:38:32    -7.168092c -4.59  -5.47c   +0.0000           1
iter:  72 20:38:35    -7.168092c -5.17  -6.03c   +0.0000           1
iter:  73 20:38:37    -7.168092c -4.93  -5.58c   +0.0000           1
iter:  74 20:38:44    -7.168092c -4.48  -4.49c   +0.0000           3
iter:  75 20:38:47    -7.168092c -4.75  -5.50c   +0.0000           1
iter:  76 20:38:49    -7.168093c -5.24  -5.36c   +0.0000           1
iter:  77 20:38:56    -7.168093c -4.83  -3.99    +0.0000           3
iter:  78 20:39:03    -7.168093c -4.65  -3.73    +0.0000           3
iter:  79 20:39:11    -7.168092c -4.42  -4.42c   +0.0000           4
iter:  80 20:39:14    -7.168093c -5.14  -5.79c   +0.0000           1
iter:  81 20:39:16    -7.168093c -4.83  -5.59c   +0.0000           1
iter:  82 20:39:25    -7.168091c -4.15  -4.40c   +0.0000           4
iter:  83 20:39:36    -7.168075c -2.67  -4.42c   +0.0000           5
iter:  84 20:39:46    -7.168093c -4.55  -4.53c   +0.0000           5
iter:  85 20:39:51    -7.168093c -4.66  -4.61c   +0.0000           2
iter:  86 20:40:02    -7.168069c -2.53  -4.45c   +0.0000           5
iter:  87 20:40:13    -7.168089c -3.63  -4.60c   +0.0000           5
iter:  88 20:40:21    -7.168094c -4.15  -4.19c   +0.0000           4
iter:  89 20:40:26    -7.168093c -5.10  -4.93c   +0.0000           2
iter:  90 20:40:33    -7.168092c -4.65  -3.68    +0.0000           3
iter:  91 20:40:49    -7.097427  +0.82  -4.49c   +0.0000           8
iter:  92 20:41:06    -7.168080  -2.68  -4.19c   +0.0000           8
iter:  93 20:41:20    -7.167291  -0.88  -4.60c   +0.0000           7
iter:  94 20:41:33    -7.168097c -3.02  -4.18c   +0.0000           6
iter:  95 20:41:43    -7.168085c -2.86  -4.37c   +0.0000           5
iter:  96 20:41:54    -7.168094c -5.10  -4.61c   +0.0000           5
iter:  97 20:41:59    -7.168094c -5.59  -4.78c   +0.0000           2
iter:  98 20:42:07    -7.168089c -2.75  -3.44    +0.0000           4
iter:  99 20:42:18    -7.168093c -4.29  -4.25c   +0.0000           5
iter: 100 20:42:23    -7.168093c -5.43  -4.57c   +0.0000           2
iter: 101 20:42:33    -7.168089c -2.93  -4.60c   +0.0000           5
iter: 102 20:42:44    -7.168093c -3.76  -4.60c   +0.0000           5
iter: 103 20:42:53    -7.168093c -5.26  -4.29c   +0.0000           4
iter: 104 20:43:05    -7.168042c -1.89  -4.74c   +0.0000           6
iter: 105 20:43:16    -7.168093c -4.05  -4.48c   +0.0000           5
iter: 106 20:43:24    -7.168093c -4.98  -3.40    +0.0000           4
iter: 107 20:43:35    -7.168075c -2.38  -4.24c   +0.0000           5
iter: 108 20:43:48    -7.168091c -3.26  -4.73c   +0.0000           6
iter: 109 20:43:56    -7.168094c -5.15  -3.39    +0.0000           4
iter: 110 20:44:05    -7.168092c -3.97  -3.97    +0.0000           4
iter: 111 20:44:17    -7.168091c -2.94  -4.88c   +0.0000           6
iter: 112 20:44:30    -7.168058c -2.34  -4.45c   +0.0000           6
iter: 113 20:44:43    -7.168094c -4.58  -4.52c   +0.0000           6
iter: 114 20:44:45    -7.168094c -5.03  -5.66c   +0.0000           1
iter: 115 20:45:10    -5.949679  +2.40  -4.46c   +0.0000          12
iter: 116 20:45:25    -6.455228  +2.17  -4.37c   +0.0000           7
iter: 117 20:45:54    -5.867204  +2.43  -3.84    +0.0000          14
iter: 118 20:46:30    -4.466717  +2.74  -3.98    +0.0000          18
iter: 119 20:47:11    -2.280682  +2.99  -4.88c   +0.0000          20
iter: 120 20:47:55     0.340426  +3.16  -4.91c   +0.0000          22
iter: 121 20:48:36     3.645639  +3.30  -4.64c   +0.0000          20
iter: 122 20:49:17     7.967132  +3.44  -5.31c   +0.0000          20
iter: 123 20:49:58    13.632034  +3.58  -4.39c   +0.0000          20
iter: 124 20:50:39    20.752480  +3.71  -4.76c   +0.0000          20
iter: 125 20:51:23    29.438142  +3.83  -5.61c   +0.0000          22
iter: 126 20:52:10    39.781514  +3.95  -4.80c   +0.0000          23
iter: 127 20:52:59    51.822703  +4.05  -4.54c   +0.0000          24
iter: 128 20:53:46    65.511697  +4.15  -3.73    +0.0000          23
iter: 129 20:54:33    80.727340  +4.23  -5.47c   +0.0000          23
iter: 130 20:55:20    97.345249  +4.31  -5.54c   +0.0000          23
iter: 131 20:56:01   115.297044  +4.39  -3.44    +0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 132 20:56:35     7.366471  +3.48  -4.04c   +0.0000          13
iter: 133 20:59:59    -3.080042  +2.69  -1.91    +0.0000         101
iter: 134 21:03:52    -6.280416  +1.81  -4.86c   +0.0000          14
iter: 135 21:04:21    -6.970509  +1.33  -4.38c   +0.0000          14
iter: 136 21:04:44    -7.121011  +0.48  -3.84    +0.0000          11
iter: 137 21:05:07    -7.146675  +0.58  -4.81c   +0.0000          11
iter: 138 21:05:27    -7.127149  +1.10  -4.34c   -0.0000          10
iter: 139 21:05:48    -7.164641  -0.57  -4.96c   -0.0000          10
iter: 140 21:06:07    -7.165863  -0.62  -4.48c   -0.0000           9
iter: 141 21:06:27    -7.165893c -0.36  -3.97    -0.0000          10
iter: 142 21:06:48    -7.164262c -0.07  -4.05c   -0.0000          10
iter: 143 21:07:08    -7.167285c -0.92  -4.63c   -0.0000          10
iter: 144 21:07:21    -7.167691c -1.39  -4.35c   -0.0000           6
iter: 145 21:07:36    -7.167729c -1.48  -4.42c   -0.0000           7
iter: 146 21:07:50    -7.167425c -0.82  -4.24c   -0.0000           7
iter: 147 21:08:03    -7.167872c -1.66  -4.72c   -0.0000           6
iter: 148 21:08:13    -7.167948c -1.61  -4.32c   -0.0000           5
iter: 149 21:08:22    -7.167981c -1.84  -4.54c   -0.0000           4
iter: 150 21:08:33    -7.167965c -1.67  -4.82c   -0.0000           5
iter: 151 21:08:45    -7.168049c -2.05  -4.14c   -0.0000           6
iter: 152 21:08:54    -7.168084c -2.46  -4.53c   -0.0000           4
iter: 153 21:09:02    -7.168083c -2.49  -4.37c   -0.0000           4
iter: 154 21:09:13    -7.168073c -2.19  -4.65c   -0.0000           5
iter: 155 21:09:20    -7.168084c -2.78  -3.28    -0.0000           3
iter: 156 21:09:28    -7.168086c -2.90  -5.49c   -0.0000           4
iter: 157 21:09:39    -7.168094c -2.91  -4.66c   -0.0000           5
iter: 158 21:09:48    -7.168107c -2.78  -4.53c   -0.0000           4
iter: 159 21:09:57    -7.168111c -3.14  -4.76c   -0.0000           4
iter: 160 21:10:05    -7.168108c -3.06  -4.77c   -0.0000           4
iter: 161 21:10:14    -7.168104c -3.25  -4.42c   -0.0000           4
iter: 162 21:10:23    -7.168101c -3.05  -4.58c   -0.0000           4
iter: 163 21:10:29    -7.168102c -3.38  -4.09c   -0.0000           3
iter: 164 21:10:36    -7.168103c -3.23  -4.28c   -0.0000           3
iter: 165 21:10:44    -7.168102c -3.05  -4.54c   -0.0000           4
iter: 166 21:10:51    -7.168102c -2.87  -4.07c   -0.0000           3
iter: 167 21:11:00    -7.168103c -3.19  -4.45c   -0.0000           4
iter: 168 21:11:08    -7.168100c -3.13  -4.87c   -0.0000           4
iter: 169 21:11:17    -7.168087c -2.71  -4.72c   -0.0000           4
iter: 170 21:11:25    -7.168079c -2.78  -4.66c   -0.0000           4
iter: 171 21:11:34    -7.168073c -2.80  -4.24c   -0.0000           4
iter: 172 21:11:43    -7.168063c -2.66  -4.50c   -0.0000           4
iter: 173 21:11:49    -7.168047c -2.46  -4.23c   -0.0000           3
iter: 174 21:11:58    -7.168004c -2.11  -4.58c   -0.0000           4
iter: 175 21:12:08    -7.167894c -1.85  -4.73c   -0.0000           5
iter: 176 21:12:21    -7.167635c -1.45  -4.60c   -0.0000           6
iter: 177 21:12:36    -7.167052c -1.08  -5.38c   -0.0000           7
iter: 178 21:12:54    -7.165338c -0.63  -4.52c   -0.0000           9
iter: 179 21:13:13    -7.163579c -0.36  -4.79c   -0.0000           9
iter: 180 21:13:36    -7.157201  +0.04  -4.76c   -0.0000          11
iter: 181 21:13:56    -7.158777  +0.02  -4.89c   -0.0000          10
iter: 182 21:14:17    -7.159218c +0.08  -4.71c   -0.0000          10
iter: 183 21:14:40    -7.159262c +0.20  -5.02c   -0.0000          11
iter: 184 21:15:03    -7.163866  +0.12  -4.95c   -0.0000          11
iter: 185 21:15:28    -7.155510  +0.38  -4.88c   -0.0000          12
iter: 186 21:15:52    -7.122195  +0.96  -5.02c   -0.0000          12
iter: 187 21:16:23    -7.119235  +0.86  -5.09c   -0.0000          15
iter: 188 21:16:48    -7.160745  +0.78  -4.68c   -0.0000          12
iter: 189 21:17:20    -7.184263  +0.16  -5.31c   -0.0000          16
iter: 190 21:17:53    -7.182000  +0.46  -5.11c   -0.0000          16
iter: 191 21:18:27    -7.175084  +0.60  -4.59c   -0.0000          17
iter: 192 21:19:04    -7.169933  +0.69  -4.20c   -0.0000          18
iter: 193 21:19:42    -7.145097  +1.15  -4.67c   -0.0000          19
iter: 194 21:20:25    -7.198097  +0.34  -4.99c   -0.0000          21
iter: 195 21:21:04    -7.149226  +1.20  -4.04c   -0.0000          19
iter: 196 21:21:46    -7.208590  +0.29  -4.71c   -0.0000          21
iter: 197 21:22:29    -7.210137  +0.51  -3.87    -0.0000          21
iter: 198 21:23:11    -7.207150c +0.70  -4.71c   -0.0000          21
iter: 199 21:24:00    -7.209706c +0.53  -4.46c   -0.0000          24
iter: 200 21:24:54    -7.223685  +0.38  -4.14c   -0.0000          27
iter: 201 21:25:47    -7.231684  +0.01  -4.83c   -0.0000          26
iter: 202 21:26:41    -7.231818  +0.10  -4.63c   -0.0000          27
iter: 203 21:27:36    -7.221649  +0.63  -5.15c   -0.0000          27
iter: 204 21:28:26    -7.237161  +0.03  -4.47c   -0.0000          25
iter: 205 21:28:47    -7.239987  +1.10  -2.88    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 206 21:29:16   -14.265711  +1.29  -5.28c   -0.0000           7
iter: 207 21:29:30   -14.286887  +2.46  -4.95c   -0.0000           7
iter: 208 21:29:45   -15.744949  +1.91  -4.91c   -0.0000           7
iter: 209 21:30:00   -14.587659  +2.62  -4.19c   -0.0000           7
iter: 210 21:30:17   -16.004218  +2.17  -5.35c   -0.0000           8
iter: 211 21:30:36   -16.670642  +1.65  -5.15c   -0.0000           9
iter: 212 21:30:50   -16.543692  +2.00  -5.33c   -0.0000           7
iter: 213 21:31:05   -16.851699  +0.31  -4.99c   -0.0000           7
iter: 214 21:31:17   -16.858443  -0.12  -5.04c   -0.0000           6
iter: 215 21:31:28   -16.857623  +0.33  -4.54c   -0.0000           5
iter: 216 21:31:40   -16.835783  +1.00  -4.78c   -0.0000           6
iter: 217 21:31:53   -16.864634  -0.78  -5.12c   -0.0000           6
iter: 218 21:32:01   -16.865156  -2.22  -4.94c   -0.0000           4
iter: 219 21:32:08   -16.865163c -1.98  -4.43c   +0.0000           3
iter: 220 21:32:16   -16.865115c -1.51  -4.97c   +0.0000           4
iter: 221 21:32:23   -16.865205c -2.92  -4.56c   +0.0000           3
iter: 222 21:32:29   -16.865209c -3.93  -5.03c   +0.0000           3
iter: 223 21:32:36   -16.865210c -4.45  -5.14c   +0.0000           3
iter: 224 21:32:38   -16.865210c -3.75  -5.48c   +0.0000           1
iter: 225 21:32:41   -16.865209c -3.57  -5.81c   +0.0000           1
iter: 226 21:32:44   -16.865210c -5.87  -6.10c   +0.0000           1
iter: 227 21:32:46   -16.865210c -7.20c -6.45c   +0.0000           1

Occupied states converged after 113 e/g evaluations
Unoccupied states are not converged.

Converged after 227 iterations.

Dipole moment: (0.000001, -0.000000, -0.373491) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.000006)
   1 H  ( 0.000000,  0.000000,  0.000001)
   2 H  ( 0.000000,  0.000000,  0.000001)

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

Kinetic:        +18.247335
Potential:      -19.950656
External:        +0.000000
XC:             -15.514651
Entropy (-ST):   +0.000000
Local:           +0.352761
SIC:             +0.000000
--------------------------
Free energy:    -16.865210
Extrapolated:   -16.865210

Spin contamination: 0.000008 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.94591    1.00000    -25.94592    1.00000
    1    -13.35244    1.00000    -13.35245    1.00000
    2     -9.46891    1.00000     -9.46891    1.00000
    3     -7.35048    1.00000     -7.35048    1.00000
    4      0.21067    0.00000     -0.65617    0.00000
    5      0.40001    0.00000      0.39352    0.00000
    6      0.77202    0.00000      0.91688    0.00000
    7      0.80064    0.00000      1.14872    0.00000
    8      0.81488    0.00000      1.22548    0.00000
    9      0.92101    0.00000      1.31221    0.00000
   10      1.49574    0.00000      1.32075    0.00000
   11      2.60975    0.00000      1.45178    0.00000
   12      3.94959    0.00000      2.07847    0.00000
   13      6.32902    0.00000      2.71504    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.041     0.041   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.933     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:                                0.257     0.257   0.0% |
 Hartree integrate/restrict:                 0.028     0.028   0.0% |
 Poisson:                                    0.232     0.007   0.0% |
  Communicate from 1D:                       0.063     0.063   0.0% |
  Communicate from 2D:                       0.055     0.055   0.0% |
  Communicate to 1D:                         0.022     0.022   0.0% |
  Communicate to 2D:                         0.058     0.058   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.017     0.017   0.0% |
 XC 3D grid:                                 1.407     1.407   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3642.259     1.434   0.0% |
 Apply hamiltonian:                          0.184     0.184   0.0% |
 Density:                                    0.041     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.035     0.035   0.0% |
  Multipole moments:                         0.001     0.001   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                3638.221    22.480   0.6% |
  Get Search Direction:                     98.651    98.651   2.7% ||
  Inner loop:                             3510.533    60.575   1.7% ||
   Energy and gradients:                   355.104    10.492   0.3% |
    Unitary gradients:                      16.215    16.215   0.4% |
    e/g grid calculations:                 328.397    10.651   0.3% |
     Apply hamiltonian:                    317.746   317.746   8.7% |--|
   Unitary matrix:                           1.061     1.061   0.0% |
   Update Kohn-Sham energy:               3093.792     0.074   0.0% |
    Density:                                69.898     0.045   0.0% |
     Atomic density matrices:                5.848     5.848   0.2% |
     Mix:                                   56.203    56.203   1.5% ||
     Multipole moments:                      0.238     0.238   0.0% |
     Pseudo density:                         7.563     7.523   0.2% |
      Symmetrize density:                    0.040     0.040   0.0% |
    Hamiltonian:                          3023.821     3.689   0.1% |
     Atomic:                                 0.462     0.454   0.0% |
      XC Correction:                         0.007     0.007   0.0% |
     Calculate atomic Hamiltonians:          0.577     0.577   0.0% |
     Communicate:                          212.443   212.443   5.8% |-|
     Hartree integrate/restrict:            59.260    59.260   1.6% ||
     New Kinetic Energy:                    18.968    18.968   0.5% |
     Poisson:                              305.931     8.927   0.2% |
      Communicate from 1D:                  79.046    79.046   2.2% ||
      Communicate from 2D:                  75.467    75.467   2.1% ||
      Communicate to 1D:                    41.008    41.008   1.1% |
      Communicate to 2D:                    58.798    58.798   1.6% ||
      FFT 1D:                               15.521    15.521   0.4% |
      FFT 2D:                               27.165    27.165   0.7% |
     XC 3D grid:                          2416.593  2416.593  66.2% |-------------------------|
     vbar:                                   5.898     5.898   0.2% |
  Orthonormalize:                            6.557     0.099   0.0% |
   calc_s_matrix:                            1.071     1.071   0.0% |
   inverse-cholesky:                         1.081     1.081   0.0% |
   projections:                              0.065     0.065   0.0% |
   rotate_psi_s:                             4.241     4.241   0.1% |
 Hamiltonian:                                1.717     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:                               0.118     0.118   0.0% |
  Hartree integrate/restrict:                0.029     0.029   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.170     0.005   0.0% |
   Communicate from 1D:                      0.060     0.060   0.0% |
   Communicate from 2D:                      0.026     0.026   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:                                1.383     1.383   0.0% |
  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:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.019     0.019   0.0% |
 Subspace diag:                              0.633     0.001   0.0% |
  calc_h_matrix:                             0.568     0.021   0.0% |
   Apply hamiltonian:                        0.547     0.547   0.0% |
  diagonalize:                               0.005     0.005   0.0% |
  rotate_psi:                                0.058     0.058   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.888     4.888   0.1% |
-------------------------------------------------------------------
Total:                                              3649.122 100.0%

Memory usage: 544.69 MiB
Date: Wed Oct 18 21:32:50 2023
