
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-77
Date:   Mon Aug 21 10:31:38 2023
Arch:   x86_64
Pid:    685601
CWD:    /users/home/aes38/Rydberg/new/water/Real/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
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: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: 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: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: 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 

Occupation numbers: # Uniform distribution of occupation numbers 

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 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 PBE 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: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 327.89 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                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: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 327.89 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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
                         energy  eigst   dens
iter:   1 10:32:37    -3.554977  +0.68  -3.98    -2.0000
iter:   2 10:33:00    -4.054953  -0.10  -2.87    -2.0000
iter:   3 10:33:23    -4.153162  -0.52  -4.12c   -2.0000
iter:   4 10:33:44    -4.304196  +0.01  -4.64c   -2.0000
iter:   5 10:34:08    -4.439220  +0.44  -4.65c   -2.0000
iter:   6 10:34:31    -4.522549  +1.24  -4.61c   -2.0000
iter:   7 10:34:54    -4.608569  +1.71  -4.73c   -2.0000
iter:   8 10:35:12    -3.919946  +2.53  -4.43c   -2.0000
iter:   9 10:35:33    -4.648432  +1.87  -3.02    -2.0000
iter:  10 10:35:58    -4.854764  +0.65  -4.89c   -2.0000
iter:  11 10:36:18    -4.885121  -0.57  -4.27c   -2.0000
iter:  12 10:36:40    -4.836079  +1.33  -4.21c   -2.0000
iter:  13 10:36:54    -4.896551  -0.74  -4.48c   -2.0000
iter:  14 10:37:16    -4.895997  +0.27  -4.81c   -2.0000
iter:  15 10:37:36    -4.899886c +0.13  -4.31c   -2.0000
iter:  16 10:37:51    -4.895900c +0.50  -4.22c   -2.0000
iter:  17 10:38:18    -4.905132  -1.34  -4.63c   -2.0000
iter:  18 10:38:33    -4.905222  -0.95  -4.86c   -2.0000
iter:  19 10:38:54    -4.905283c -0.71  -4.62c   -2.0000
iter:  20 10:39:17    -4.899519  +0.35  -4.96c   -2.0000
iter:  21 10:39:41    -4.905911  -1.60  -4.88c   -2.0000
iter:  22 10:39:53    -4.906017  -2.90  -4.66c   -2.0000
iter:  23 10:40:17    -4.906022c -1.89  -3.97    -2.0000
iter:  24 10:40:38    -4.905907c -1.25  -4.00    -2.0000
iter:  25 10:40:53    -4.906066c -2.50  -4.45c   -2.0000
iter:  26 10:40:57    -4.906078c -3.16  -4.19c   -2.0000
iter:  27 10:41:16    -4.906081c -2.91  -3.91    -2.0000
iter:  28 10:41:37    -4.906050c -1.91  -4.86c   -2.0000
iter:  29 10:41:41    -4.906084c -3.11  -4.48c   -2.0000
iter:  30 10:41:46    -4.906087c -3.92  -4.69c   -2.0000
iter:  31 10:41:50    -4.906087c -3.72  -4.60c   -2.0000
iter:  32 10:41:54    -4.906084c -2.86  -4.39c   -2.0000
iter:  33 10:41:58    -4.906088c -4.18  -4.78c   -2.0000
iter:  34 10:42:02    -4.906088c -4.96  -5.38c   -2.0000
iter:  35 10:42:06    -4.906088c -5.42  -5.04c   -2.0000
iter:  36 10:42:10    -4.906088c -3.84  -4.82c   -2.0000
iter:  37 10:42:14    -4.906088c -4.50  -4.92c   -2.0000
iter:  38 10:42:19    -4.906089c -5.62  -5.54c   -2.0000
iter:  39 10:42:23    -4.906089c -5.33  -5.37c   -2.0000
iter:  40 10:42:27    -4.906089c -5.02  -5.21c   -2.0000
iter:  41 10:42:31    -4.906088c -4.16  -4.96c   -2.0000
iter:  42 10:42:35    -4.906089c -5.56  -5.60c   -2.0000
iter:  43 10:42:39    -4.906089c -5.40  -5.45c   -2.0000
iter:  44 10:42:44    -4.906089c -4.75  -5.08c   -2.0000
iter:  45 10:42:48    -4.906088c -4.43  -4.86c   -2.0000
iter:  46 10:42:52    -4.906088c -4.12  -4.58c   -2.0000
iter:  47 10:42:56    -4.906089c -5.49  -5.15c   -2.0000
iter:  48 10:43:00    -4.906089c -4.48  -4.98c   -2.0000
iter:  49 10:43:04    -4.906089c -4.29  -4.62c   -2.0000
iter:  50 10:43:08    -4.906088c -3.62  -4.40c   -2.0000
iter:  51 10:43:13    -4.906089c -4.98  -4.62c   -2.0000
iter:  52 10:43:17    -4.906089c -4.90  -4.72c   -2.0000
iter:  53 10:43:21    -4.906089c -4.29  -4.46c   -2.0000
iter:  54 10:43:42    -4.906087c -3.37  -3.94    -2.0000
iter:  55 10:43:46    -4.906088c -4.39  -4.30c   -2.0000
iter:  56 10:44:16    -4.906082c -3.36  -4.87c   -2.0000
iter:  57 10:44:40    -4.906086c -2.99  -5.02c   -2.0000
iter:  58 10:44:44    -4.906066c -2.08  -4.11c   -2.0000
iter:  59 10:44:47    -4.906089c -4.66  -4.41c   -2.0000
iter:  60 10:44:50    -4.906089c -5.08  -4.84c   -2.0000
iter:  61 10:45:01    -4.906088c -4.26  -4.50c   -2.0000
iter:  62 10:45:03    -4.906089c -4.66  -4.09c   -2.0000
iter:  63 10:45:18    -4.906055c -2.25  -4.69c   -2.0000
iter:  64 10:45:32    -4.906087c -3.18  -4.75c   -2.0000
iter:  65 10:45:34    -4.906060c -1.96  -3.99    -2.0000
iter:  66 10:45:45    -4.906088c -3.77  -4.43c   -2.0000
iter:  67 10:45:48    -4.906088c -3.62  -4.28c   -2.0000
iter:  68 10:45:50    -4.906088c -3.80  -4.69c   -2.0000
iter:  69 10:46:01    -4.906086c -4.54  -3.83    -2.0000
iter:  70 10:46:12    -4.906089c -5.29  -3.88    -2.0000
iter:  71 10:46:25    -4.906088c -3.67  -4.43c   -2.0000
iter:  72 10:46:27    -4.906086c -3.05  -4.95c   -2.0000
iter:  73 10:46:29    -4.906089c -6.68  -4.72c   -2.0000
iter:  74 10:46:32    -4.906089c -5.54  -4.89c   -2.0000
iter:  75 10:46:45    -4.906088c -4.60  -4.32c   -2.0000
iter:  76 10:46:56    -4.906089c -6.24  -4.41c   -2.0000
iter:  77 10:46:59    -4.906089c -4.60  -4.59c   -2.0000
iter:  78 10:47:10    -4.906088c -4.07  -4.15c   -2.0000
iter:  79 10:47:21    -4.906089c -5.76  -4.07c   -2.0000
iter:  80 10:47:34    -4.906089c -4.54  -4.81c   -2.0000
iter:  81 10:47:47    -4.906088c -4.09  -4.76c   -2.0000
iter:  82 10:47:50    -4.906089c -5.08  -5.11c   -2.0000
iter:  83 10:47:52    -4.906089c -6.88  -5.77c   -2.0000
iter:  84 10:47:54    -4.906089c -6.14  -6.22c   -2.0000
iter:  85 10:47:56    -4.906089c -5.47  -5.55c   -2.0000
iter:  86 10:47:58    -4.906089c -5.64  -5.39c   -2.0000
iter:  87 10:48:01    -4.906089c -4.69  -5.19c   -2.0000
iter:  88 10:48:03    -4.906089c -6.40  -6.02c   -2.0000
iter:  89 10:48:05    -4.906089c -6.95  -6.21c   -2.0000
iter:  90 10:48:07    -4.906089c -5.44  -5.37c   -2.0000
iter:  91 10:48:09    -4.906089c -5.38  -5.28c   -2.0000
iter:  92 10:48:11    -4.906089c -4.64  -4.99c   -2.0000
iter:  93 10:48:14    -4.906089c -5.99  -5.52c   -2.0000
iter:  94 10:48:16    -4.906089c -5.92  -5.48c   -2.0000
iter:  95 10:48:18    -4.906089c -4.06  -4.53c   -2.0000
iter:  96 10:48:40    -4.906070c -2.25  -4.33c   -2.0000
iter:  97 10:49:01    -4.906088c -3.99  -4.67c   -2.0000
iter:  98 10:49:15    -4.906089c -4.46  -4.74c   -2.0000
iter:  99 10:49:18    -4.906088c -3.39  -4.89c   -2.0000
iter: 100 10:49:20    -4.906089c -5.45  -5.24c   -2.0000
iter: 101 10:49:22    -4.906089c -5.95  -5.32c   -2.0000
iter: 102 10:49:33    -4.906088c -4.30  -3.93    -2.0000
iter: 103 10:49:49    -4.906089c -4.72  -4.25c   -2.0000
iter: 104 10:49:51    -4.906073c -2.23  -4.22c   -2.0000
iter: 105 10:50:04    -4.906088c -3.68  -4.87c   -2.0000
iter: 106 10:50:17    -4.906087c -3.27  -4.65c   -2.0000
iter: 107 10:50:19    -4.906089c -6.64  -4.41c   -2.0000
iter: 108 10:50:36    -4.906083c -2.72  -4.89c   -2.0000
iter: 109 10:50:49    -4.906089c -4.59  -4.80c   -2.0000
iter: 110 10:50:51    -4.906089c -5.52  -5.12c   -2.0000
iter: 111 10:51:04    -4.906088c -3.97  -4.21c   -2.0000
iter: 112 10:51:28    -4.906089c -4.52  -4.26c   -2.0000
iter: 113 10:51:30    -4.906088c -3.44  -5.18c   -2.0000
iter: 114 10:51:32    -4.906089c -6.25  -5.49c   -2.0000
iter: 115 10:51:34    -4.906089c -6.76  -5.72c   -2.0000
iter: 116 10:51:36    -4.906089c -5.04  -4.36c   -2.0000
iter: 117 10:51:51    -4.906088c -4.38  -4.53c   -2.0000
iter: 118 10:52:07    -4.906089c -5.17  -4.90c   -2.0000
iter: 119 10:52:09    -4.906089c -4.63  -4.86c   -2.0000
iter: 120 10:52:24    -4.906088c -4.25  -5.02c   -2.0000
iter: 121 10:52:36    -4.906089c -4.51  -5.13c   -2.0000
iter: 122 10:52:38    -4.906087c -3.37  -5.24c   -2.0000
iter: 123 10:52:40    -4.906089c -5.99  -5.61c   -2.0000
iter: 124 10:52:42    -4.906089c -6.72  -5.79c   -2.0000
iter: 125 10:52:45    -4.906089c -6.08  -5.14c   -2.0000
iter: 126 10:52:47    -4.906089c -5.03  -5.29c   -2.0000
iter: 127 10:52:49    -4.906089c -5.38  -5.49c   -2.0000
iter: 128 10:53:00    -4.906089c -5.42  -4.31c   -2.0000
iter: 129 10:53:15    -4.906089c -4.91  -4.94c   -2.0000
iter: 130 10:53:29    -4.906088c -3.72  -4.59c   -2.0000
iter: 131 10:53:42    -4.906088c -3.73  -4.78c   -2.0000
iter: 132 10:53:52    -4.906089c -4.65  -4.52c   -2.0000
iter: 133 10:53:55    -4.906089c -4.96  -5.21c   -2.0000
iter: 134 10:54:07    -4.906089c -5.32  -5.20c   -2.0000
iter: 135 10:54:21    -4.906089c -5.36  -4.40c   -2.0000
iter: 136 10:54:35    -4.906088c -3.77  -4.69c   -2.0000
iter: 137 10:54:37    -4.906089c -5.49  -5.21c   -2.0000
iter: 138 10:54:39    -4.906089c -5.75  -5.12c   -2.0000
iter: 139 10:54:51    -4.906088c -4.48  -4.91c   -2.0000
iter: 140 10:55:05    -4.906089c -5.06  -4.36c   -2.0000
iter: 141 10:55:18    -4.906088c -3.81  -4.54c   -2.0000
iter: 142 10:55:20    -4.906089c -5.23  -5.08c   -2.0000
iter: 143 10:55:34    -4.906089c -4.76  -4.70c   -2.0000
iter: 144 10:55:36    -4.906089c -5.58  -5.01c   -2.0000
iter: 145 10:55:51    -4.906089c -4.42  -4.85c   -2.0000
iter: 146 10:56:02    -4.906089c -4.65  -4.43c   -2.0000
iter: 147 10:56:14    -4.906089c -6.04  -5.25c   -2.0000
iter: 148 10:56:16    -4.906089c -5.08  -5.29c   -2.0000
iter: 149 10:56:29    -4.906089c -5.29  -4.87c   -2.0000
iter: 150 10:56:31    -4.906089c -5.45  -4.97c   -2.0000
iter: 151 10:56:43    -4.906088c -3.76  -5.07c   -2.0000
iter: 152 10:56:54    -4.906089c -5.06  -4.05c   -2.0000
iter: 153 10:57:07    -4.906089c -4.49  -4.50c   -2.0000
iter: 154 10:57:21    -4.906089c -4.42  -4.49c   -2.0000
iter: 155 10:57:24    -4.906088c -3.92  -5.66c   -2.0000
iter: 156 10:57:26    -4.906089c -6.59  -5.69c   -2.0000
iter: 157 10:57:28    -4.906089c -7.48c -6.37c   -2.0000

Occupied states converged after 833 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  10:57:29  -16.839010     4.2e+00
iter:   2  10:57:29  -16.995143     2.3e+00
iter:   3  10:57:30  -17.092223     2.3e+00
iter:   4  10:57:31  -17.153387     2.2e+00
iter:   5  10:57:31  -17.172574     3.2e+01
iter:   6  10:57:32  -17.151745     1.2e+02
iter:   7  10:57:33  -17.184691     1.4e+01
iter:   8  10:57:33  -17.172945     3.8e+01
iter:   9  10:57:34  -17.145439     1.1e+02
iter:  10  10:57:35  -17.184615     1.1e+01
iter:  11  10:57:35  -17.179500     5.4e+01
iter:  12  10:57:36  -17.194578     6.4e+01
iter:  13  10:57:37  -17.215309     5.7e+01
iter:  14  10:57:37  -17.242023     1.5e+01
iter:  15  10:57:38  -17.211709     9.5e+01
iter:  16  10:57:39  -17.199632     1.0e+02
iter:  17  10:57:39  -17.236637     1.4e+01
iter:  18  10:57:40  -17.245966     2.5e+00
iter:  19  10:57:41  -17.249696     4.5e+00
iter:  20  10:57:41  -17.244157     2.3e+01
iter:  21  10:57:42  -17.249321     5.7e+00
iter:  22  10:57:43  -17.246914     1.1e+01
iter:  23  10:57:43  -17.240961     2.9e+01
iter:  24  10:57:44  -17.249728     5.4e+00
iter:  25  10:57:45  -17.249319     3.9e+00
iter:  26  10:57:45  -17.237531     3.8e+01
iter:  27  10:57:46  -17.245596     1.3e+01
iter:  28  10:57:47  -17.248605     3.4e+00
iter:  29  10:57:47  -17.247245     8.2e+00
iter:  30  10:57:48  -17.248956     3.0e+00
iter:  31  10:57:49  -17.080962     4.9e+02
iter:  32  10:57:49  -17.224538     6.1e+01
iter:  33  10:57:50  -17.242614     2.0e+01
iter:  34  10:57:51  -17.247476     3.4e-01
iter:  35  10:57:51  -17.243870     7.1e+00
iter:  36  10:57:52  -17.232057     3.9e+01
iter:  37  10:57:52  -17.241194     1.5e+01
iter:  38  10:57:53  -17.247469     2.1e+00
iter:  39  10:57:54  -17.249171     6.7e-01
iter:  40  10:57:54  -17.229218     5.5e+01
iter:  41  10:57:55  -17.247895     4.5e+00
iter:  42  10:57:56  -17.249299     8.1e-01
iter:  43  10:57:56  -17.249048     1.0e+00
iter:  44  10:57:57  -17.244203     1.5e+01
iter:  45  10:57:58  -17.248295     3.1e+00
iter:  46  10:57:58  -17.249310     6.0e-01
iter:  47  10:57:59  -17.249244     6.3e-01
iter:  48  10:58:00  -17.247054     6.9e+00
iter:  49  10:58:00  -17.249157     5.4e-01
iter:  50  10:58:01  -17.249327     2.3e-01
iter:  51  10:58:02  -17.247364     6.2e+00
iter:  52  10:58:02  -17.249549     5.3e-01
iter:  53  10:58:03  -17.249794     3.3e-01
iter:  54  10:58:04  -17.248866     2.9e+00
iter:  55  10:58:04  -17.249720     3.9e-01
iter:  56  10:58:05  -17.249825     1.9e-01
iter:  57  10:58:06  -17.249226     1.8e+00
iter:  58  10:58:06  -17.249439     1.2e+00
iter:  59  10:58:07  -17.249830     7.6e-02
iter:  60  10:58:08  -17.249857     3.4e-02
iter:  61  10:58:08  -17.249814     1.7e-01
iter:  62  10:58:09  -17.249624     7.0e-01
iter:  63  10:58:10  -17.249843     3.7e-02
iter:  64  10:58:10  -17.249856     1.1e-02
iter:  65  10:58:11  -17.249853     3.3e-02
iter:  66  10:58:12  -17.249800     2.5e-01
iter:  67  10:58:12  -17.249889     2.2e-02
iter:  68  10:58:13  -17.249913     4.4e-03
iter:  69  10:58:14  -17.249923     2.3e-02
iter:  70  10:58:14  -17.249719     6.0e-01
iter:  71  10:58:15  -17.249929     1.6e-02
iter:  72  10:58:16  -17.249932     1.0e-03
iter:  73  10:58:16  -17.249915     2.5e-02
iter:  74  10:58:17  -17.249877     9.9e-02
iter:  75  10:58:18  -17.249890     1.7e-02
iter:  76  10:58:18  -17.249894     1.1e-03
iter:  77  10:58:19  -17.249892     2.1e-03
iter:  78  10:58:20  -17.249798     2.9e-01
iter:  79  10:58:20  -17.249891     1.8e-02
iter:  80  10:58:21  -17.249897     7.3e-04
iter:  81  10:58:22  -17.249888     2.1e-02
iter:  82  10:58:22  -17.249877     4.5e-02
iter:  83  10:58:23  -17.249856     9.5e-02
iter:  84  10:58:24  -17.249853     9.8e-02
iter:  85  10:58:24  -17.249885     6.1e-03
iter:  86  10:58:25  -17.249434     1.0e+00
iter:  87  10:58:25  -17.246101     7.8e+00
iter:  88  10:58:26  -17.242977     1.3e+01
iter:  89  10:58:27  -17.239176     2.0e+01
iter:  90  10:58:27  -17.242448     1.1e+01
iter:  91  10:58:28  -17.242629     1.5e+01
iter:  92  10:58:29  -17.240074     2.7e+01
iter:  93  10:58:29  -17.209936     1.0e+02
iter:  94  10:58:30  -17.245186     3.6e+00
iter:  95  10:58:31  -17.243415     1.2e+01
iter:  96  10:58:31  -17.240713     2.5e+01
iter:  97  10:58:32  -17.130012     3.6e+02
iter:  98  10:58:33  -17.247686     5.9e+00
iter:  99  10:58:33  -17.248148     6.1e+00
iter: 100  10:58:34  -17.244986     1.7e+01
iter: 101  10:58:35  -17.245867     1.6e+01
iter: 102  10:58:35  -17.172728     2.2e+02
iter: 103  10:58:36  -17.249922     1.4e+00
iter: 104  10:58:37  -17.250734     8.1e-02
iter: 105  10:58:37  -17.250947     4.0e-01
iter: 106  10:58:38  -17.236606     4.3e+01
iter: 107  10:58:39  -17.250494     5.0e-01
iter: 108  10:58:39  -17.250754     1.3e-01
iter: 109  10:58:40  -17.250575     8.8e-01
iter: 110  10:58:41  -17.245506     1.5e+01
iter: 111  10:58:41  -17.250455     9.6e-01
iter: 112  10:58:42  -17.250769     3.1e-02
iter: 113  10:58:43  -17.250411     9.6e-01
iter: 114  10:58:43  -17.250380     9.5e-01
iter: 115  10:58:44  -17.244923     1.8e+01
iter: 116  10:58:45  -17.250616     5.5e-01
iter: 117  10:58:45  -17.250814     2.9e-02
iter: 118  10:58:46  -17.250820     1.3e-01
iter: 119  10:58:47  -17.250803     2.3e-01
iter: 120  10:58:47  -17.249923     2.5e+00
iter: 121  10:58:48  -17.250754     1.2e-01
iter: 122  10:58:49  -17.250781     3.2e-02
iter: 123  10:58:49  -17.250734     1.2e-01
iter: 124  10:58:50  -17.250191     1.8e+00
iter: 125  10:58:51  -17.250768     1.2e-01
iter: 126  10:58:51  -17.250814     2.4e-02
iter: 127  10:58:52  -17.250814     4.9e-02
iter: 128  10:58:53  -17.250742     3.3e-01
iter: 129  10:58:53  -17.250853     1.7e-02
iter: 130  10:58:54  -17.250859     7.3e-03
iter: 131  10:58:55  -17.250848     4.6e-02
iter: 132  10:58:55  -17.250643     6.9e-01
iter: 133  10:58:56  -17.250835     1.0e-01
iter: 134  10:58:57  -17.250865     9.4e-03
iter: 135  10:58:57  -17.250815     1.4e-01
iter: 136  10:58:58  -17.250741     2.7e-01
iter: 137  10:58:59  -17.250787     8.0e-02
iter: 138  10:58:59  -17.250788     3.6e-02
iter: 139  10:59:00  -17.250747     1.3e-01
iter: 140  10:59:00  -17.249255     4.6e+00
iter: 141  10:59:01  -17.250728     1.8e-01
iter: 142  10:59:02  -17.250799     3.8e-03
iter: 143  10:59:02  -17.250723     3.1e-01
iter: 144  10:59:03  -17.250686     5.6e-01
iter: 145  10:59:04  -17.250656     9.2e-01
iter: 146  10:59:04  -17.247442     1.1e+01
iter: 147  10:59:05  -17.250972     1.4e-01
iter: 148  10:59:06  -17.251014     9.9e-03
iter: 149  10:59:06  -17.250775     6.8e-01
iter: 150  10:59:07  -17.250548     1.2e+00
iter: 151  10:59:08  -17.249132     5.3e+00
iter: 152  10:59:08  -17.250880     4.0e-02
iter: 153  10:59:09  -17.250880     6.1e-02
iter: 154  10:59:10  -17.250671     7.2e-01
iter: 155  10:59:10  -17.250803     3.9e-01
iter: 156  10:59:11  -17.240561     3.2e+01
iter: 157  10:59:12  -17.250870     3.3e-01
iter: 158  10:59:12  -17.250989     1.7e-02
iter: 159  10:59:13  -17.250271     2.3e+00
iter: 160  10:59:14  -17.250442     1.8e+00
iter: 161  10:59:14  -17.242208     2.7e+01
iter: 162  10:59:15  -17.250919     3.0e-01
iter: 163  10:59:16  -17.250997     7.8e-02
iter: 164  10:59:16  -17.250945     1.6e-01
iter: 165  10:59:17  -17.249807     3.5e+00
iter: 166  10:59:18  -17.250853     2.4e-01
iter: 167  10:59:18  -17.250868     8.1e-02
iter: 168  10:59:19  -17.250811     1.1e-01
iter: 169  10:59:20  -17.249241     4.6e+00
iter: 170  10:59:20  -17.250691     1.2e-01
iter: 171  10:59:21  -17.250737     2.4e-03
iter: 172  10:59:22  -17.250725     5.8e-02
iter: 173  10:59:22  -17.250520     7.9e-01
iter: 174  10:59:23  -17.250742     1.8e-01
iter: 175  10:59:24  -17.250795     4.1e-02
iter: 176  10:59:24  -17.250783     7.8e-02
iter: 177  10:59:25  -17.250745     1.4e-01
iter: 178  10:59:26  -17.250536     6.5e-01
iter: 179  10:59:26  -17.250751     2.7e-02
iter: 180  10:59:27  -17.250755     2.1e-03
iter: 181  10:59:28  -17.250736     1.7e-02
iter: 182  10:59:28  -17.250566     5.2e-01
iter: 183  10:59:29  -17.250706     8.5e-02
iter: 184  10:59:30  -17.250734     6.3e-03
iter: 185  10:59:30  -17.250724     4.6e-02
iter: 186  10:59:31  -17.250691     1.6e-01
iter: 187  10:59:32  -17.250737     3.2e-02
iter: 188  10:59:32  -17.250749     1.8e-03
iter: 189  10:59:33  -17.250752     3.2e-03
iter: 190  10:59:34  -17.250717     1.3e-01
iter: 191  10:59:34  -17.250757     1.1e-02
iter: 192  10:59:35  -17.250759     1.9e-03
iter: 193  10:59:36  -17.250759     1.8e-03
iter: 194  10:59:36  -17.250719     1.0e-01
iter: 195  10:59:37  -17.250741     2.9e-02
iter: 196  10:59:37  -17.250751     6.5e-04
iter: 197  10:59:38  -17.250750     1.2e-03
iter: 198  10:59:39  -17.250746     1.0e-02
iter: 199  10:59:39  -17.250745     1.3e-02
iter: 200  10:59:40  -17.250749     7.3e-04
iter: 201  10:59:41  -17.250750     1.8e-04

Unoccupied orbitals converged after 201 iterations

Converged after 157 iterations.

Dipole moment: (-0.000040, -0.000003, 0.150444) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.691719)
   1 H  ( 0.000000,  0.000000,  0.006687)
   2 H  ( 0.000000,  0.000000,  0.006687)

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

Kinetic:        +11.975710
Potential:      -10.614199
External:        +0.000000
XC:              -6.607536
Entropy (-ST):   +0.000000
Local:           +0.339936
SIC:             +0.000000
--------------------------
Free energy:     -4.906089
Extrapolated:    -4.906089

Spin contamination: 0.028436 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.50778    1.00000    -34.13843    1.00000
    1    -20.21249    1.00000    -20.76483    1.00000
    2    -16.31996    1.00000    -17.14310    1.00000
    3    -13.19379    0.00000    -17.06355    1.00000
    4     -3.55508    0.00000     -4.20480    0.00000
    5     -1.62214    0.00000     -2.17549    0.00000
    6     -0.02650    0.00000     -1.66642    1.00000
    7      0.40926    0.00000     -1.02882    0.00000
    8      0.41211    0.00000     -0.77760    0.00000
    9      0.61458    0.00000     -0.32456    0.00000
   10      0.70066    0.00000     -0.23432    0.00000
   11      0.71202    0.00000     -0.11892    0.00000
   12      0.80568    0.00000     -0.04887    0.00000
   13      0.82440    0.00000      0.13635    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.125     0.125   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.941     0.004   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:                                0.053     0.053   0.0% |
 Hartree integrate/restrict:                 0.075     0.075   0.0% |
 Poisson:                                    0.363     0.020   0.0% |
  Communicate from 1D:                       0.051     0.051   0.0% |
  Communicate from 2D:                       0.047     0.047   0.0% |
  Communicate to 1D:                         0.063     0.063   0.0% |
  Communicate to 2D:                         0.059     0.059   0.0% |
  FFT 1D:                                    0.039     0.039   0.0% |
  FFT 2D:                                    0.084     0.084   0.0% |
 XC 3D grid:                                 1.437     1.437   0.1% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1676.314     0.899   0.1% |
 Apply hamiltonian:                          0.084     0.084   0.0% |
 Direct Minimisation step:                1673.880    32.301   1.9% ||
  Get Search Direction:                    223.225   223.225  13.2% |----|
  Gradient unoccupied orbitals:             33.871    14.410   0.9% |
   Apply hamiltonian:                       11.957    11.957   0.7% |
   Orthonormalize:                           7.504     0.047   0.0% |
    calc_s_matrix:                           1.598     1.598   0.1% |
    inverse-cholesky:                        0.476     0.476   0.0% |
    projections:                             0.025     0.025   0.0% |
    rotate_psi_s:                            5.359     5.359   0.3% |
  Inner loop:                             1376.913    51.664   3.1% ||
   Energy and gradients:                   133.773     7.902   0.5% |
    Unitary gradients:                      16.618    16.618   1.0% |
    e/g grid calculations:                 109.253     6.657   0.4% |
     Apply hamiltonian:                    102.596   102.596   6.1% |-|
   Unitary matrix:                           0.334     0.334   0.0% |
   Update Kohn-Sham energy:               1191.143     0.036   0.0% |
    Density:                                63.624     0.021   0.0% |
     Atomic density matrices:                4.102     4.102   0.2% |
     Mix:                                   49.121    49.121   2.9% ||
     Multipole moments:                      0.176     0.176   0.0% |
     Pseudo density:                        10.204    10.185   0.6% |
      Symmetrize density:                    0.019     0.019   0.0% |
    Hamiltonian:                          1127.483     2.189   0.1% |
     Atomic:                                 0.228     0.225   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.238     0.238   0.0% |
     Communicate:                           38.209    38.209   2.3% ||
     Hartree integrate/restrict:            42.049    42.049   2.5% ||
     New Kinetic Energy:                    29.197    29.197   1.7% ||
     Poisson:                              185.977     9.488   0.6% |
      Communicate from 1D:                  29.211    29.211   1.7% ||
      Communicate from 2D:                  27.842    27.842   1.7% ||
      Communicate to 1D:                    25.716    25.716   1.5% ||
      Communicate to 2D:                    27.921    27.921   1.7% ||
      FFT 1D:                               20.083    20.083   1.2% |
      FFT 2D:                               45.715    45.715   2.7% ||
     XC 3D grid:                           823.657   823.657  48.9% |-------------------|
     vbar:                                   5.739     5.739   0.3% |
  Orthonormalize:                            7.569     0.052   0.0% |
   calc_s_matrix:                            1.747     1.747   0.1% |
   inverse-cholesky:                         0.855     0.855   0.1% |
   projections:                              0.027     0.027   0.0% |
   rotate_psi_s:                             4.889     4.889   0.3% |
 Inner loop:                                 1.386     0.133   0.0% |
  Energy and gradients:                      0.113     0.009   0.0% |
   Unitary gradients:                        0.014     0.014   0.0% |
   e/g grid calculations:                    0.090     0.007   0.0% |
    Apply hamiltonian:                       0.083     0.083   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.139     0.000   0.0% |
   Density:                                  0.061     0.000   0.0% |
    Atomic density matrices:                 0.003     0.003   0.0% |
    Mix:                                     0.049     0.049   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.009     0.009   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.078     0.003   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:                             0.032     0.032   0.0% |
    Hartree integrate/restrict:              0.038     0.038   0.0% |
    New Kinetic Energy:                      0.023     0.023   0.0% |
    Poisson:                                 0.194     0.010   0.0% |
     Communicate from 1D:                    0.032     0.032   0.0% |
     Communicate from 2D:                    0.032     0.032   0.0% |
     Communicate to 1D:                      0.034     0.034   0.0% |
     Communicate to 2D:                      0.022     0.022   0.0% |
     FFT 1D:                                 0.016     0.016   0.0% |
     FFT 2D:                                 0.048     0.048   0.0% |
    XC 3D grid:                              0.780     0.780   0.0% |
    vbar:                                    0.008     0.008   0.0% |
 Orthonormalize:                             0.065     0.000   0.0% |
  Orthonormalize:                            0.065     0.000   0.0% |
   calc_s_matrix:                            0.023     0.023   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.037     0.037   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.267     7.267   0.4% |
-------------------------------------------------------------------
Total:                                              1685.649 100.0%

Memory usage: 1.08 GiB
Date: Mon Aug 21 10:59:44 2023
