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

User:   aes38@compute-14
Date:   Wed Oct 18 20:25:22 2023
Arch:   x86_64
Pid:    1650620
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fourthext/spinflip/10
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: 184.49 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: 230.03 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 20:26:09    -7.163338  -1.42  -4.18c   +0.0000           9
iter:   2 20:26:36    -7.166622  -1.24  -3.78    +0.0000          13
iter:   3 20:26:56    -7.166647c -1.15  -4.17c   +0.0000          10
iter:   4 20:27:15    -7.167540c -2.13  -4.28c   -0.0000           9
iter:   5 20:27:32    -7.167722c -2.35  -4.11c   -0.0000           8
iter:   6 20:27:52    -7.167817c -1.94  -4.33c   -0.0000          10
iter:   7 20:28:15    -7.167649c -1.32  -4.65c   -0.0000          11
iter:   8 20:28:37    -7.167659c -1.41  -4.79c   -0.0000          11
iter:   9 20:28:54    -7.167903c -2.13  -4.36c   -0.0000           8
iter:  10 20:29:09    -7.167991c -2.41  -4.83c   -0.0000           7
iter:  11 20:29:25    -7.167989c -2.02  -3.44    -0.0000           8
iter:  12 20:29:48    -7.167793c -1.20  -4.60c   -0.0000          11
iter:  13 20:30:05    -7.167978c -1.91  -4.28c   -0.0000           8
iter:  14 20:30:20    -7.168032c -2.16  -4.44c   -0.0000           7
iter:  15 20:30:36    -7.168021c -1.72  -3.42    -0.0000           8
iter:  16 20:30:55    -7.168075c -2.45  -3.69    -0.0000           9
iter:  17 20:31:10    -7.168078c -2.92  -3.77    -0.0000           7
iter:  18 20:31:26    -7.168065c -1.93  -5.20c   -0.0000           8
iter:  19 20:31:37    -7.168087c -3.09  -4.63c   -0.0000           5
iter:  20 20:31:39    -7.168090c -3.52  -4.50c   -0.0000           1
iter:  21 20:31:42    -7.168090c -3.41  -4.27c   -0.0000           1
iter:  22 20:31:45    -7.168076c -2.20  -4.36c   -0.0000           1
iter:  23 20:31:47    -7.168089c -3.85  -4.89c   -0.0000           1
iter:  24 20:31:50    -7.168089c -4.28  -5.16c   -0.0000           1
iter:  25 20:31:53    -7.168088c -3.62  -4.63c   -0.0000           1
iter:  26 20:31:55    -7.168086c -2.93  -4.72c   -0.0000           1
iter:  27 20:31:58    -7.168089c -4.02  -5.63c   -0.0000           1
iter:  28 20:32:01    -7.168090c -4.57  -5.60c   -0.0000           1
iter:  29 20:32:03    -7.168091c -4.33  -5.22c   -0.0000           1
iter:  30 20:32:06    -7.168091c -4.27  -5.10c   -0.0000           1
iter:  31 20:32:09    -7.168090c -3.76  -4.88c   -0.0000           1
iter:  32 20:32:11    -7.168091c -4.44  -5.71c   -0.0000           1
iter:  33 20:32:14    -7.168091c -4.55  -5.72c   -0.0000           1
iter:  34 20:32:26    -7.168090c -4.14  -4.45c   -0.0000           6
iter:  35 20:32:29    -7.168090c -4.70  -5.63c   -0.0000           1
iter:  36 20:32:32    -7.168090c -4.64  -5.55c   -0.0000           1
iter:  37 20:32:34    -7.168090c -4.41  -5.33c   -0.0000           1
iter:  38 20:32:47    -7.168090c -4.39  -2.56    -0.0000           6
iter:  39 20:32:50    -7.168090c -4.42  -5.56c   -0.0000           1
iter:  40 20:32:52    -7.168090c -4.89  -5.92c   -0.0000           1
iter:  41 20:32:55    -7.168090c -4.92  -5.92c   -0.0000           1
iter:  42 20:32:58    -7.168090c -4.54  -5.56c   -0.0000           1
iter:  43 20:33:12    -7.168089c -4.09  -4.35c   -0.0000           7
iter:  44 20:33:15    -7.168089c -4.68  -5.94c   -0.0000           1
iter:  45 20:33:17    -7.168090c -4.97  -5.86c   -0.0000           1
iter:  46 20:33:22    -7.168089c -4.56  -4.52c   -0.0000           2
iter:  47 20:33:37    -7.168087c -3.71  -4.48c   -0.0000           7
iter:  48 20:33:39    -7.168088c -4.32  -5.68c   -0.0000           1
iter:  49 20:33:42    -7.168089c -4.52  -5.58c   -0.0000           1
iter:  50 20:33:57    -7.168088c -4.47  -3.64    -0.0000           7
iter:  51 20:33:59    -7.168089c -4.76  -5.53c   -0.0000           1
iter:  52 20:34:12    -7.168086c -3.60  -4.48c   -0.0000           6
iter:  53 20:34:14    -7.168087c -4.18  -5.45c   -0.0000           1
iter:  54 20:34:29    -7.168089c -4.65  -4.32c   -0.0000           7
iter:  55 20:34:32    -7.168088c -5.01  -5.38c   -0.0000           1
iter:  56 20:34:48    -7.168060c -2.64  -3.64    -0.0000           8
iter:  57 20:35:04    -7.168086c -4.35  -4.40c   -0.0000           7
iter:  58 20:35:06    -7.168089c -4.52  -5.36c   -0.0000           1
iter:  59 20:35:09    -7.168088c -5.26  -6.41c   -0.0000           1
iter:  60 20:35:19    -7.168088c -5.04  -4.32c   -0.0000           5
iter:  61 20:35:22    -7.168088c -5.05  -5.92c   -0.0000           1
iter:  62 20:35:25    -7.168088c -4.85  -5.79c   -0.0000           1
iter:  63 20:35:35    -7.168087c -4.22  -4.42c   -0.0000           5
iter:  64 20:35:48    -7.168087c -4.08  -4.73c   -0.0000           6
iter:  65 20:35:59    -7.168086c -3.89  -4.35c   -0.0000           5
iter:  66 20:36:15    -7.168076c -3.11  -4.26c   -0.0000           8
iter:  67 20:36:26    -7.168082c -3.53  -3.67    -0.0000           5
iter:  68 20:36:46    -7.168083c -3.22  -3.91    -0.0000          10
iter:  69 20:37:07    -7.168080c -2.45  -4.12c   -0.0000          10
iter:  70 20:37:24    -7.168088c -3.88  -4.86c   -0.0000           8
iter:  71 20:37:30    -7.168089c -4.24  -4.61c   -0.0000           3
iter:  72 20:37:33    -7.168089c -4.72  -5.48c   -0.0000           1
iter:  73 20:37:45    -7.168087c -3.80  -4.17c   -0.0000           6
iter:  74 20:37:48    -7.168088c -4.23  -5.69c   -0.0000           1
iter:  75 20:37:51    -7.168090c -4.50  -5.60c   -0.0000           1
iter:  76 20:37:53    -7.168090c -4.68  -5.97c   -0.0000           1
iter:  77 20:38:06    -7.168089c -4.54  -4.31c   -0.0000           6
iter:  78 20:38:09    -7.168087c -4.18  -5.36c   -0.0000           1
iter:  79 20:38:17    -7.168084c -3.69  -4.34c   -0.0000           4
iter:  80 20:38:32    -7.168086c -4.03  -4.05c   -0.0000           7
iter:  81 20:38:35    -7.168088c -4.40  -5.55c   -0.0000           1
iter:  82 20:38:37    -7.168088c -4.97  -6.20c   -0.0000           1
iter:  83 20:38:40    -7.168088c -4.84  -5.87c   -0.0000           1
iter:  84 20:38:51    -7.168086c -3.83  -3.74    -0.0000           5
iter:  85 20:38:53    -7.168087c -4.37  -5.72c   -0.0000           1
iter:  86 20:39:06    -7.168088c -4.98  -4.58c   -0.0000           6
iter:  87 20:39:08    -7.168088c -5.41  -5.56c   -0.0000           1
iter:  88 20:39:29    -7.168089c -3.53  -3.96    -0.0000          10
iter:  89 20:39:58    -7.100522  +0.88  -4.15c   -0.0000          14
iter:  90 20:40:27    -7.168089  -3.78  -4.17c   -0.0000          14
iter:  91 20:40:41    -7.168086  -3.20  -4.56c   -0.0000           7
iter:  92 20:40:48    -7.168088c -4.31  -4.57c   -0.0000           3
iter:  93 20:41:03    -7.168087c -3.21  -4.08c   -0.0000           7
iter:  94 20:41:19    -7.168088c -4.22  -3.98    -0.0000           8
iter:  95 20:41:30    -7.168088c -5.15  -4.54c   -0.0000           5
iter:  96 20:41:55    -7.168057c -1.94  -4.32c   -0.0000          12
iter:  97 20:42:15    -7.168087c -3.69  -4.07c   -0.0000          10
iter:  98 20:42:30    -7.168088c -4.53  -3.93    -0.0000           7
iter:  99 20:42:48    -7.168089c -4.07  -4.40c   -0.0000           9
iter: 100 20:43:13    -7.168083c -2.70  -4.59c   -0.0000          12
iter: 101 20:43:28    -7.168087c -3.24  -3.61    -0.0000           7
iter: 102 20:43:46    -7.168087c -3.65  -4.51c   -0.0000           9
iter: 103 20:44:11    -7.168083c -3.33  -4.90c   -0.0000          12
iter: 104 20:44:35    -7.168083c -3.31  -4.77c   -0.0000          12
iter: 105 20:45:04    -7.168067c -2.49  -3.48    -0.0000          14
iter: 106 20:45:31    -7.168051c -2.14  -4.65c   -0.0000          13
iter: 107 20:46:01    -7.167328c -0.87  -4.42c   -0.0000          15
iter: 108 20:46:32    -7.157795  +0.08  -4.08c   -0.0000          15
iter: 109 20:47:05    -7.130481  +0.65  -4.64c   -0.0000          16
iter: 110 20:47:35    -7.161877  -0.11  -4.26c   -0.0000          15
iter: 111 20:48:06    -7.165965  -0.45  -4.09c   -0.0000          15
iter: 112 20:48:37    -7.166939  -0.68  -4.21c   -0.0000          15
iter: 113 20:49:07    -7.163371c -0.10  -4.54c   -0.0000          15
iter: 114 20:49:38    -7.167825  -1.31  -4.46c   -0.0000          15
iter: 115 20:50:09    -7.167591  -1.03  -4.22c   -0.0000          15
iter: 116 20:50:36    -7.168108c -2.16  -4.86c   -0.0000          13
iter: 117 20:51:04    -7.168156c -2.40  -4.74c   -0.0000          14
iter: 118 20:51:37    -7.166710c -0.62  -3.00    -0.0000          16
iter: 119 20:52:14    -7.162843  -0.11  -4.41c   -0.0000          18
iter: 120 20:52:44    -7.165877c -0.54  -4.45c   -0.0000          15
iter: 121 20:53:15    -7.164836c -0.39  -4.20c   -0.0000          15
iter: 122 20:53:46    -7.166127c -0.58  -3.94    -0.0000          15
iter: 123 20:54:16    -7.166970c -0.80  -4.44c   -0.0000          15
iter: 124 20:54:55    -7.167667c -0.72  -5.24c   -0.0000          19
iter: 125 20:55:40    -7.167253c -0.51  -4.61c   -0.0000          22
iter: 126 20:56:17    -7.166955c -0.60  -3.36    -0.0000          18
iter: 127 20:56:49    -7.164510c -0.35  -4.72c   -0.0000          16
iter: 128 20:57:22    -7.159102  -0.01  -3.71    -0.0000          16
iter: 129 20:57:53    -7.165798  -0.50  -3.01    -0.0000          15
iter: 130 20:58:33    -7.165909  -0.61  -3.83    -0.0000          20
iter: 131 20:59:06    -7.156794  +0.09  -5.44c   -0.0000          16
iter: 132 20:59:40    -7.139424  +0.52  -3.35    -0.0000          17
iter: 133 21:00:15    -7.157223  +0.04  -4.46c   -0.0000          17
iter: 134 21:00:48    -7.142862  +0.45  -3.94    -0.0000          16
iter: 135 21:01:23    -7.125291  +0.69  -4.51c   -0.0000          17
iter: 136 21:02:18    -7.105189  +0.85  -4.92c   -0.0000          27
iter: 137 21:03:08    -7.115136  +0.80  -4.36c   -0.0000          25
iter: 138 21:05:30    -8.595680  +1.26  -1.88    -0.0000          70
MOM has detected variational collapse, occupied orbitals have changed
iter: 139 21:06:06    -7.162457  -0.24  -4.83c   +0.0000           5
iter: 140 21:06:18    -7.167787  -0.82  -3.48    +0.0000           6
iter: 141 21:06:29    -7.168368  -1.12  -5.02c   +0.0000           5
iter: 142 21:06:38    -7.168450c -1.02  -3.78    +0.0000           4
iter: 143 21:06:50    -7.168158c -0.86  -3.33    +0.0000           6
iter: 144 21:07:07    -7.168509c -1.04  -4.23c   +0.0000           8
iter: 145 21:07:27    -7.116660  +0.78  -4.37c   +0.0000          10
iter: 146 21:07:44    -7.146308  +0.48  -3.43    -0.0000           8
iter: 147 21:08:05    -7.128310  +0.61  -4.69c   -0.0000          10
iter: 148 21:08:25    -7.142104  +0.47  -4.80c   -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 149 21:08:54    -6.823267  +0.27  -4.62c   +0.0000           6
iter: 150 21:09:09    -6.761833  +1.81  -3.42    +0.0000           7
iter: 151 21:09:38    -4.688672  +2.85  -4.07c   -0.0000          14
iter: 152 21:09:52    -6.053606  +2.48  -4.39c   -0.0000           7
iter: 153 21:10:28    -5.250418  +2.71  -4.55c   -0.0000          17
iter: 154 21:10:46    -6.908875  +1.73  -3.67    +0.0000           9
iter: 155 21:11:27    -7.111458  +0.97  -1.67    -0.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter: 156 21:12:04    -7.123647  -0.00  -3.27    -0.0000           7
iter: 157 21:12:25    -7.115796  +0.66  -3.52    +0.0000          10
iter: 158 21:12:41    -7.149202  -0.05  -4.60c   +0.0000           8
iter: 159 21:12:58    -7.153207  +0.09  -4.40c   +0.0000           8
iter: 160 21:13:11    -7.151049  +0.28  -3.03    +0.0000           6
iter: 161 21:13:23    -7.162923  -0.34  -3.90    +0.0000           6
iter: 162 21:13:38    -7.159400  +0.23  -4.30c   +0.0000           7
iter: 163 21:13:53    -7.164246  -0.02  -3.41    -0.0000           7
iter: 164 21:14:07    -7.140000  +0.50  -5.12c   -0.0000           7
iter: 165 21:14:24    -7.184055  -0.24  -3.24    -0.0000           8
iter: 166 21:14:38    -7.176573  -0.17  -4.48c   -0.0000           7
iter: 167 21:14:55    -7.175166  +0.45  -4.43c   -0.0000           8
iter: 168 21:15:10    -7.207390  -0.16  -4.35c   -0.0000           7
iter: 169 21:15:23    -7.211651  -0.40  -3.84    -0.0000           6
iter: 170 21:15:35    -7.198420  +0.56  -3.43    -0.0000           6
iter: 171 21:15:48    -7.227476  -0.16  -3.93    -0.0000           6
iter: 172 21:16:00    -7.232909  -0.17  -3.91    -0.0000           6
iter: 173 21:16:13    -7.234232  +0.16  -3.69    -0.0000           6
iter: 174 21:16:26    -7.238746  +0.13  -4.46c   -0.0000           6
iter: 175 21:16:40    -7.242964  -0.03  -4.74c   -0.0000           7
iter: 176 21:16:51    -7.248309  -0.65  -4.42c   -0.0000           5
iter: 177 21:17:03    -7.248690  -0.28  -5.17c   -0.0000           6
iter: 178 21:17:16    -7.245482c +0.22  -4.86c   -0.0000           6
iter: 179 21:17:27    -7.250665  -0.41  -4.51c   -0.0000           5
iter: 180 21:17:37    -7.252293  -0.61  -4.69c   -0.0000           5
iter: 181 21:17:48    -7.252835c -0.65  -4.91c   -0.0000           5
iter: 182 21:17:59    -7.252154c -0.36  -4.31c   -0.0000           5
iter: 183 21:18:07    -7.253206c -0.64  -3.73    -0.0000           4
iter: 184 21:18:16    -7.253944c -1.25  -3.67    -0.0000           4
iter: 185 21:18:24    -7.253948c -1.22  -3.75    -0.0000           4
iter: 186 21:18:33    -7.253824c -1.08  -3.72    -0.0000           4
iter: 187 21:18:42    -7.253728c -1.73  -3.92    -0.0000           4
iter: 188 21:18:50    -7.253535c -1.67  -3.73    -0.0000           4
iter: 189 21:18:59    -7.253233c -0.95  -3.62    +0.0000           4
iter: 190 21:19:01    -7.253476c -1.83  -4.25c   -0.0000           1
iter: 191 21:19:04    -7.253560c -2.19  -4.46c   -0.0000           1
iter: 192 21:19:07    -7.253517c -2.01  -4.09c   +0.0000           1
iter: 193 21:19:15    -7.253185c -1.61  -3.78    +0.0000           4
iter: 194 21:19:18    -7.253012c -1.98  -4.13c   +0.0000           1
iter: 195 21:19:21    -7.253135c -2.32  -4.40c   +0.0000           1
iter: 196 21:19:23    -7.253026c -2.64  -4.33c   +0.0000           1
iter: 197 21:19:30    -7.252780c -2.38  -3.68    -0.0000           3
iter: 198 21:19:33    -7.252634c -2.50  -4.26c   -0.0000           1
iter: 199 21:19:35    -7.252651c -2.71  -4.50c   -0.0000           1
iter: 200 21:19:44    -7.252661c -2.78  -3.34    -0.0000           4
iter: 201 21:19:46    -7.252665c -2.74  -4.30c   -0.0000           1
iter: 202 21:19:49    -7.252682c -3.04  -4.56c   -0.0000           1
iter: 203 21:19:52    -7.252693c -3.08  -4.45c   -0.0000           1
iter: 204 21:19:55    -7.252704c -3.35  -4.79c   -0.0000           1
iter: 205 21:19:57    -7.252709c -3.53  -4.81c   -0.0000           1
iter: 206 21:20:00    -7.252713c -3.30  -4.66c   -0.0000           1
iter: 207 21:20:03    -7.252716c -3.67  -4.89c   -0.0000           1
iter: 208 21:20:05    -7.252716c -3.95  -5.12c   -0.0000           1
iter: 209 21:20:08    -7.252712c -3.85  -4.88c   -0.0000           1
iter: 210 21:20:17    -7.252701c -3.74  -2.96    -0.0000           4
iter: 211 21:20:19    -7.252693c -3.67  -4.79c   -0.0000           1
iter: 212 21:20:22    -7.252686c -3.62  -4.82c   -0.0000           1
iter: 213 21:20:24    -7.252685c -4.04  -5.17c   -0.0000           1
iter: 214 21:20:27    -7.252683c -4.11  -5.24c   -0.0000           1
iter: 215 21:20:30    -7.252669c -4.09  -4.90c   -0.0000           1
iter: 216 21:20:34    -7.252659c -3.77  -4.30c   +0.0000           2
iter: 217 21:20:37    -7.252652c -4.15  -5.30c   +0.0000           1
iter: 218 21:20:39    -7.252636c -3.97  -5.07c   +0.0000           1
iter: 219 21:20:42    -7.252604c -3.59  -4.82c   +0.0000           1
iter: 220 21:20:47    -7.252520c -2.89  -4.33c   -0.0000           2
iter: 221 21:20:49    -7.252553c -3.53  -5.03c   +0.0000           1
iter: 222 21:20:52    -7.252544c -3.60  -5.21c   -0.0000           1
iter: 223 21:20:55    -7.252542c -3.86  -5.09c   -0.0000           1
iter: 224 21:20:57    -7.252514c -3.51  -5.08c   -0.0000           1
iter: 225 21:21:00    -7.252277c -2.27  -4.34c   -0.0000           1
iter: 226 21:21:03    -7.252487c -3.99  -4.43c   +0.0000           1
iter: 227 21:21:05    -7.252491c -4.32  -5.74c   +0.0000           1
iter: 228 21:21:08    -7.252489c -4.59  -5.59c   -0.0000           1
iter: 229 21:21:10    -7.252485c -4.77  -5.55c   -0.0000           1
iter: 230 21:21:13    -7.252476c -4.64  -5.17c   +0.0000           1
iter: 231 21:21:16    -7.252473c -4.44  -5.22c   -0.0000           1
iter: 232 21:21:18    -7.252473c -4.61  -5.34c   +0.0000           1
iter: 233 21:21:23    -7.252476c -4.53  -4.40c   +0.0000           2
iter: 234 21:21:26    -7.252481c -4.77  -5.55c   +0.0000           1
iter: 235 21:21:28    -7.252484c -4.76  -5.52c   +0.0000           1
iter: 236 21:21:31    -7.252485c -4.74  -5.65c   +0.0000           1
iter: 237 21:21:33    -7.252487c -4.34  -5.30c   +0.0000           1
iter: 238 21:21:36    -7.252486c -4.80  -5.84c   +0.0000           1
iter: 239 21:21:39    -7.252484c -4.82  -5.57c   +0.0000           1
iter: 240 21:21:41    -7.252483c -4.83  -5.74c   +0.0000           1
iter: 241 21:21:44    -7.252482c -4.63  -5.45c   +0.0000           1
iter: 242 21:21:47    -7.252482c -4.93  -5.93c   +0.0000           1
iter: 243 21:21:49    -7.252482c -4.95  -5.63c   +0.0000           1
iter: 244 21:21:52    -7.252482c -4.89  -5.69c   +0.0000           1
iter: 245 21:21:55    -7.252482c -5.03  -5.73c   +0.0000           1
iter: 246 21:21:57    -7.252482c -4.51  -5.49c   +0.0000           1
iter: 247 21:22:00    -7.252482c -4.67  -5.80c   +0.0000           1
iter: 248 21:22:02    -7.252483c -5.22  -5.81c   +0.0000           1
iter: 249 21:22:05    -7.252483c -5.28  -5.87c   +0.0000           1
iter: 250 21:22:10    -7.252482c -4.80  -4.65c   +0.0000           2
iter: 251 21:22:12    -7.252483c -5.27  -5.85c   +0.0000           1
iter: 252 21:22:15    -7.252483c -5.33  -5.84c   +0.0000           1
iter: 253 21:22:18    -7.252483c -5.37  -5.91c   +0.0000           1
iter: 254 21:22:20    -7.252482c -4.97  -5.61c   +0.0000           1
iter: 255 21:22:23    -7.252482c -5.24  -6.02c   +0.0000           1
iter: 256 21:22:25    -7.252482c -5.09  -5.62c   +0.0000           1
iter: 257 21:22:28    -7.252481c -5.06  -5.89c   +0.0000           1
iter: 258 21:22:31    -7.252482c -5.33  -6.06c   +0.0000           1
iter: 259 21:22:33    -7.252482c -5.22  -5.81c   +0.0000           1
iter: 260 21:22:38    -7.252482c -5.24  -4.70c   +0.0000           2
iter: 261 21:22:41    -7.252483c -5.12  -5.84c   +0.0000           1
iter: 262 21:22:43    -7.252483c -5.60  -6.25c   +0.0000           1
iter: 263 21:22:46    -7.252482c -5.57  -6.28c   +0.0000           1
iter: 264 21:22:49    -7.252482c -5.56  -5.85c   +0.0000           1
iter: 265 21:22:51    -7.252482c -5.18  -5.57c   +0.0000           1
iter: 266 21:22:54    -7.252482c -5.21  -5.76c   +0.0000           1
iter: 267 21:22:56    -7.252482c -5.10  -5.55c   +0.0000           1
iter: 268 21:22:59    -7.252482c -5.09  -5.82c   +0.0000           1
iter: 269 21:23:02    -7.252482c -4.67  -5.63c   +0.0000           1
iter: 270 21:23:06    -7.252482c -4.54  -5.22c   +0.0000           2
iter: 271 21:23:09    -7.252483c -5.13  -5.85c   +0.0000           1
iter: 272 21:23:12    -7.252483c -5.71  -5.78c   +0.0000           1
iter: 273 21:23:14    -7.252483c -5.51  -6.00c   +0.0000           1
iter: 274 21:23:17    -7.252483c -5.36  -5.88c   +0.0000           1
iter: 275 21:23:20    -7.252482c -4.83  -5.27c   +0.0000           1
iter: 276 21:23:24    -7.252481c -4.82  -4.85c   +0.0000           2
iter: 277 21:23:27    -7.252480c -4.82  -5.55c   +0.0000           1
iter: 278 21:23:29    -7.252482c -4.99  -5.81c   +0.0000           1
iter: 279 21:23:32    -7.252483c -4.95  -5.77c   +0.0000           1
iter: 280 21:23:37    -7.252484c -4.85  -4.95c   -0.0000           2
iter: 281 21:23:39    -7.252483c -5.02  -5.70c   -0.0000           1
iter: 282 21:23:42    -7.252482c -4.92  -5.62c   -0.0000           1
iter: 283 21:23:45    -7.252483c -5.45  -5.92c   -0.0000           1
iter: 284 21:23:47    -7.252483c -5.70  -5.95c   -0.0000           1
iter: 285 21:23:50    -7.252483c -5.85  -6.40c   -0.0000           1
iter: 286 21:23:53    -7.252483c -5.83  -6.20c   -0.0000           1
iter: 287 21:23:55    -7.252482c -5.64  -6.02c   -0.0000           1
iter: 288 21:24:00    -7.252482c -5.08  -4.98c   -0.0000           2
iter: 289 21:24:02    -7.252481c -4.51  -5.93c   -0.0000           1
iter: 290 21:24:05    -7.252482c -5.58  -6.25c   -0.0000           1
iter: 291 21:24:08    -7.252482c -6.08c -6.34c   -0.0000           1

Occupied states converged after 337 e/g evaluations
Unoccupied states are not converged.

Converged after 291 iterations.

Dipole moment: (0.004956, -0.000074, 0.185246) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.654236)
   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:        +12.926138
Potential:      -11.415199
External:        +0.000000
XC:              -9.101919
Entropy (-ST):   +0.000000
Local:           +0.338497
SIC:             +0.000000
--------------------------
Free energy:     -7.252482
Extrapolated:    -7.252482

Spin contamination: 0.981181 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.37863    1.00000    -35.00278    1.00000
    1    -20.71138    1.00000    -21.15716    1.00000
    2    -16.78830    1.00000    -17.52750    1.00000
    3    -12.97422    0.00000    -17.44461    1.00000
    4     -3.63200    0.00000     -3.67562    0.00000
    5     -1.69828    0.00000     -1.82042    0.00000
    6     -1.58596    1.00000     -0.19479    0.00000
    7     -0.52405    0.00000     -0.16482    0.00000
    8     -0.39110    0.00000      0.42849    0.00000
    9     -0.07603    0.00000      0.49564    0.00000
   10      0.19745    0.00000      0.87076    0.00000
   11      0.39777    0.00000      0.87678    0.00000
   12      0.41731    0.00000      0.89277    0.00000
   13      2.86693    0.00000      0.97490    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:                                 1.863     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:                                0.263     0.263   0.0% |
 Hartree integrate/restrict:                 0.027     0.027   0.0% |
 Poisson:                                    0.172     0.009   0.0% |
  Communicate from 1D:                       0.055     0.055   0.0% |
  Communicate from 2D:                       0.026     0.026   0.0% |
  Communicate to 1D:                         0.024     0.024   0.0% |
  Communicate to 2D:                         0.031     0.031   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.018     0.018   0.0% |
 XC 3D grid:                                 1.392     1.392   0.0% |
 vbar:                                       0.006     0.006   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3522.092     1.759   0.0% |
 Apply hamiltonian:                          0.184     0.184   0.0% |
 Density:                                    0.038     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.032     0.032   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:                3517.763    28.988   0.8% |
  Get Search Direction:                    127.965   127.965   3.6% ||
  Inner loop:                             3352.631    64.670   1.8% ||
   Energy and gradients:                   337.575    11.129   0.3% |
    Unitary gradients:                      14.998    14.998   0.4% |
    e/g grid calculations:                 311.449    10.714   0.3% |
     Apply hamiltonian:                    300.735   300.735   8.5% |--|
   Unitary matrix:                           0.853     0.853   0.0% |
   Update Kohn-Sham energy:               2949.533     0.072   0.0% |
    Density:                                65.398     0.044   0.0% |
     Atomic density matrices:                4.898     4.898   0.1% |
     Mix:                                   53.736    53.736   1.5% ||
     Multipole moments:                      0.207     0.207   0.0% |
     Pseudo density:                         6.512     6.470   0.2% |
      Symmetrize density:                    0.042     0.042   0.0% |
    Hamiltonian:                          2884.063     3.747   0.1% |
     Atomic:                                 0.477     0.469   0.0% |
      XC Correction:                         0.007     0.007   0.0% |
     Calculate atomic Hamiltonians:          0.570     0.570   0.0% |
     Communicate:                          203.351   203.351   5.8% |-|
     Hartree integrate/restrict:            54.220    54.220   1.5% ||
     New Kinetic Energy:                    18.103    18.103   0.5% |
     Poisson:                              291.994     8.788   0.2% |
      Communicate from 1D:                  74.277    74.277   2.1% ||
      Communicate from 2D:                  72.728    72.728   2.1% ||
      Communicate to 1D:                    39.981    39.981   1.1% |
      Communicate to 2D:                    55.218    55.218   1.6% ||
      FFT 1D:                               14.844    14.844   0.4% |
      FFT 2D:                               26.158    26.158   0.7% |
     XC 3D grid:                          2305.508  2305.508  65.3% |-------------------------|
     vbar:                                   6.093     6.093   0.2% |
  Orthonormalize:                            8.179     0.127   0.0% |
   calc_s_matrix:                            1.210     1.210   0.0% |
   inverse-cholesky:                         1.213     1.213   0.0% |
   projections:                              0.085     0.085   0.0% |
   rotate_psi_s:                             5.544     5.544   0.2% |
 Hamiltonian:                                1.688     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:                                   0.143     0.005   0.0% |
   Communicate from 1D:                      0.031     0.031   0.0% |
   Communicate from 2D:                      0.027     0.027   0.0% |
   Communicate to 1D:                        0.024     0.024   0.0% |
   Communicate to 2D:                        0.032     0.032   0.0% |
   FFT 1D:                                   0.009     0.009   0.0% |
   FFT 2D:                                   0.015     0.015   0.0% |
  XC 3D grid:                                1.378     1.378   0.0% |
  vbar:                                      0.004     0.004   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:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.019     0.019   0.0% |
 Subspace diag:                              0.629     0.001   0.0% |
  calc_h_matrix:                             0.564     0.020   0.0% |
   Apply hamiltonian:                        0.543     0.543   0.0% |
  diagonalize:                               0.006     0.006   0.0% |
  rotate_psi:                                0.059     0.059   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.112     5.112   0.1% |
-------------------------------------------------------------------
Total:                                              3529.109 100.0%

Memory usage: 524.04 MiB
Date: Wed Oct 18 21:24:11 2023
