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

User:   aes38@compute-84
Date:   Sat Aug 19 18:22:12 2023
Arch:   x86_64
Pid:    446514
CWD:    /users/home/aes38/Rydberg/new/water/complex/fd/secondext
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: {force_complex_dtype: True,
         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: 327.76 MiB
  Calculator: 149.84 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: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 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: True,
                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: 808.40 MiB
  Calculator: 149.84 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: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 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 18:23:25    -4.789038  +0.66  -4.81c   -0.0000
iter:   2 18:23:53    -5.269227  -0.10  -4.93c   +0.0000
iter:   3 18:24:19    -5.361964  -0.55  -4.68c   +0.0000
iter:   4 18:24:46    -5.477486  -0.34  -4.75c   -0.0000
iter:   5 18:25:10    -5.539602  +0.52  -4.79c   -0.0000
iter:   6 18:25:36    -5.476207  +1.22  -4.70c   -0.0000
iter:   7 18:25:58    -5.653427  +0.18  -4.78c   -0.0000
iter:   8 18:26:16    -5.659760  +0.18  -4.11c   -0.0000
iter:   9 18:26:38    -5.663489  +0.12  -4.91c   -0.0000
iter:  10 18:26:56    -5.670179  -1.23  -4.46c   -0.0000
iter:  11 18:27:18    -5.670493  -0.19  -4.99c   -0.0000
iter:  12 18:27:38    -5.586810  +1.42  -4.63c   -0.0000
iter:  13 18:27:55    -5.673525  -0.83  -4.79c   -0.0000
iter:  14 18:28:08    -5.674142  -1.67  -4.59c   -0.0000
iter:  15 18:28:27    -5.674039c -0.80  -4.28c   -0.0000
iter:  16 18:28:45    -5.670460c +0.10  -4.75c   -0.0000
iter:  17 18:29:00    -5.674356c -0.90  -4.82c   -0.0000
iter:  18 18:29:13    -5.674846  -1.98  -4.52c   -0.0000
iter:  19 18:29:26    -5.674868c -1.70  -4.75c   -0.0000
iter:  20 18:29:45    -5.674219c -0.61  -4.83c   -0.0000
iter:  21 18:29:51    -5.674960c -2.09  -3.73    -0.0000
iter:  22 18:30:00    -5.674989c -3.85  -4.90c   -0.0000
iter:  23 18:30:06    -5.674991c -3.87  -4.55c   -0.0000
iter:  24 18:30:19    -5.674978c -2.28  -4.93c   -0.0000
iter:  25 18:30:26    -5.674980c -2.38  -4.25c   -0.0000
iter:  26 18:30:32    -5.674993c -3.86  -4.66c   -0.0000
iter:  27 18:30:38    -5.674994c -4.74  -4.97c   -0.0000
iter:  28 18:30:44    -5.674994c -3.97  -4.66c   -0.0000
iter:  29 18:30:50    -5.674993c -3.30  -4.85c   -0.0000
iter:  30 18:30:56    -5.674995c -5.51  -5.13c   -0.0000
iter:  31 18:31:03    -5.674995c -5.72  -5.58c   -0.0000
iter:  32 18:31:09    -5.674995c -4.68  -5.24c   -0.0000
iter:  33 18:31:15    -5.674994c -4.32  -5.27c   -0.0000
iter:  34 18:31:21    -5.674995c -5.65  -5.71c   -0.0000
iter:  35 18:31:28    -5.674995c -6.15  -5.81c   -0.0000
iter:  36 18:31:34    -5.674995c -5.35  -5.55c   -0.0000
iter:  37 18:31:45    -5.674995c -5.03  -4.78c   -0.0000
iter:  38 18:31:51    -5.674995c -5.04  -5.72c   -0.0000
iter:  39 18:31:57    -5.674995c -5.48  -5.68c   -0.0000
iter:  40 18:32:08    -5.674995c -5.72  -4.86c   +0.0000
iter:  41 18:32:14    -5.674995c -5.40  -5.45c   -0.0000
iter:  42 18:32:25    -5.674995c -5.30  -4.49c   -0.0000
iter:  43 18:32:31    -5.674995c -5.43  -5.34c   -0.0000
iter:  44 18:32:42    -5.674995c -5.23  -5.13c   -0.0000
iter:  45 18:32:51    -5.674994c -5.42  -4.64c   -0.0000
iter:  46 18:32:57    -5.674994c -6.05  -5.70c   -0.0000
iter:  47 18:33:03    -5.674995c -6.01  -5.16c   -0.0000
iter:  48 18:33:09    -5.674994c -3.66  -5.16c   -0.0000
iter:  49 18:33:21    -5.674994c -4.59  -4.31c   -0.0000
iter:  50 18:33:34    -5.674994c -3.66  -4.80c   -0.0000
iter:  51 18:33:40    -5.674995c -5.15  -5.58c   -0.0000
iter:  52 18:33:46    -5.674995c -6.59  -6.10c   -0.0000
iter:  53 18:33:53    -5.674995c -5.28  -5.95c   -0.0000
iter:  54 18:34:03    -5.674994c -4.54  -4.44c   -0.0000
iter:  55 18:34:09    -5.674995c -5.03  -5.94c   -0.0000
iter:  56 18:34:15    -5.674995c -4.87  -5.47c   -0.0000
iter:  57 18:34:26    -5.674995c -4.60  -4.85c   +0.0000
iter:  58 18:34:32    -5.674995c -5.90  -5.69c   -0.0000
iter:  59 18:34:38    -5.674995c -5.75  -5.82c   -0.0000
iter:  60 18:34:49    -5.674995c -5.01  -4.66c   -0.0000
iter:  61 18:34:55    -5.674995c -5.79  -5.63c   -0.0000
iter:  62 18:35:06    -5.674995c -4.81  -4.65c   -0.0000
iter:  63 18:35:17    -5.674995c -5.68  -4.62c   -0.0000
iter:  64 18:35:23    -5.674995c -5.16  -5.96c   -0.0000
iter:  65 18:35:29    -5.674995c -5.65  -6.47c   -0.0000
iter:  66 18:35:52    -5.674838c -1.27  -4.00c   -0.0000
iter:  67 18:36:10    -5.674994c -4.58  -4.23c   -0.0000
iter:  68 18:36:21    -5.674995c -5.85  -3.93    -0.0000
iter:  69 18:36:27    -5.674995c -7.03  -5.95c   -0.0000
iter:  70 18:36:40    -5.674994c -3.47  -4.90c   -0.0000
iter:  71 18:36:58    -5.674994c -4.39  -4.17c   -0.0000
iter:  72 18:37:09    -5.674995c -7.14  -4.68c   -0.0000
iter:  73 18:37:15    -5.674995c -6.29  -5.71c   -0.0000
iter:  74 18:37:38    -5.674992c -3.45  -3.74    -0.0000
iter:  75 18:38:03    -5.674995c -4.92  -4.88c   -0.0000
iter:  76 18:38:09    -5.674995c -6.11  -5.62c   -0.0000
iter:  77 18:38:43    -5.674898c -1.49  -4.52c   -0.0000
iter:  78 18:39:18    -5.674995c -4.59  -4.23c   -0.0000
iter:  79 18:39:24    -5.674995c -6.10  -5.54c   -0.0000
iter:  80 18:39:39    -5.674985c -2.48  -4.22c   -0.0000
iter:  81 18:39:55    -5.674995c -4.65  -4.93c   -0.0000
iter:  82 18:40:01    -5.674995c -6.31  -5.64c   -0.0000
iter:  83 18:40:07    -5.674995c -4.96  -5.35c   -0.0000
iter:  84 18:40:13    -5.674995c -4.75  -5.23c   -0.0000
iter:  85 18:40:46    -5.674985c -3.46  -4.95c   -0.0000
iter:  86 18:41:14    -5.674994c -4.99  -4.46c   -0.0000
iter:  87 18:41:25    -5.674995c -5.58  -4.50c   -0.0000
iter:  88 18:41:50    -5.674993c -3.75  -5.19c   -0.0000
iter:  89 18:42:15    -5.674994c -5.66  -3.95    -0.0000
iter:  90 18:42:28    -5.674995c -5.73  -5.03c   +0.0000
iter:  91 18:42:53    -5.674994c -4.62  -4.10c   +0.0000
iter:  92 18:43:07    -5.674995c -5.13  -5.25c   +0.0000
iter:  93 18:43:35    -5.674989c -3.10  -4.69c   -0.0000
iter:  94 18:44:00    -5.674994c -5.61  -4.47c   -0.0000
iter:  95 18:44:12    -5.674995c -5.22  -4.24c   -0.0000
iter:  96 18:44:40    -5.674994c -3.75  -4.20c   -0.0000
iter:  97 18:45:03    -5.674995c -6.03  -3.87    -0.0000
iter:  98 18:45:15    -5.674995c -5.73  -4.29c   -0.0000
iter:  99 18:45:42    -5.674994c -4.65  -4.44c   -0.0000
iter: 100 18:46:08    -5.674995c -6.48  -4.11c   -0.0000
iter: 101 18:46:20    -5.674995c -6.75  -3.97    -0.0000
iter: 102 18:46:31    -5.674995c -7.30  -4.34c   -0.0000
iter: 103 18:46:45    -5.674995c -6.94  -4.85c   -0.0000
iter: 104 18:46:52    -5.674995c -7.53c -5.40c   -0.0000

Occupied states converged after 440 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  18:46:54  -13.649477     3.7e+00
iter:   2  18:46:56  -13.889463     6.9e+00
iter:   3  18:46:58  -14.015028     8.1e+00
iter:   4  18:47:01  -14.074704     4.5e+00
iter:   5  18:47:03  -14.075859     1.4e+01
iter:   6  18:47:06  -14.031696     1.4e+01
iter:   7  18:47:08  -14.046652     2.8e+00
iter:   8  18:47:11  -14.052562     4.9e+00
iter:   9  18:47:13  -14.062341     4.0e+00
iter:  10  18:47:15  -14.076444     5.8e+00
iter:  11  18:47:18  -14.089741     9.5e+00
iter:  12  18:47:21  -14.101313     1.7e+00
iter:  13  18:47:23  -14.104797     2.7e+00
iter:  14  18:47:25  -14.046665     3.7e+01
iter:  15  18:47:28  -14.106568     4.4e+00
iter:  16  18:47:30  -14.110006     1.4e-01
iter:  17  18:47:33  -14.110114     1.4e-01
iter:  18  18:47:35  -14.109635     1.3e+00
iter:  19  18:47:38  -14.088463     4.9e+01
iter:  20  18:47:40  -14.109566     2.1e+00
iter:  21  18:47:43  -14.110726     2.5e-01
iter:  22  18:47:45  -14.111037     9.1e-01
iter:  23  18:47:48  -14.110486     1.2e+00
iter:  24  18:47:50  -14.108581     5.8e+00
iter:  25  18:47:52  -14.110763     2.5e-01
iter:  26  18:47:55  -14.111211     9.7e-02
iter:  27  18:47:58  -14.111322     4.6e-01
iter:  28  18:48:00  -14.111531     3.4e-01
iter:  29  18:48:02  -14.108005     5.1e+00
iter:  30  18:48:04  -14.111532     1.6e-01
iter:  31  18:48:07  -14.111730     3.7e-02
iter:  32  18:48:09  -14.111762     1.1e-01
iter:  33  18:48:12  -14.111330     1.9e-01
iter:  34  18:48:14  -14.110673     6.8e-01
iter:  35  18:48:17  -14.110441     3.2e-01
iter:  36  18:48:20  -14.110929     1.4e-01
iter:  37  18:48:22  -14.109888     2.9e-01
iter:  38  18:48:25  -14.109640     4.2e-01
iter:  39  18:48:27  -14.110076     4.2e-01
iter:  40  18:48:30  -14.109462     1.4e+00
iter:  41  18:48:32  -14.109403     1.9e+00
iter:  42  18:48:35  -14.110686     4.2e-01
iter:  43  18:48:38  -14.111649     1.7e-01
iter:  44  18:48:40  -14.111934     1.5e-01
iter:  45  18:48:43  -14.111521     1.1e+00
iter:  46  18:48:45  -14.111559     2.4e-01
iter:  47  18:48:48  -14.111607     1.6e-01
iter:  48  18:48:50  -14.111151     2.1e-01
iter:  49  18:48:53  -14.111295     2.4e-01
iter:  50  18:48:55  -14.105164     1.3e+01
iter:  51  18:48:58  -14.110862     5.2e-01
iter:  52  18:49:01  -14.111471     4.2e-01
iter:  53  18:49:03  -14.112135     6.1e-01
iter:  54  18:49:05  -14.111430     1.9e+00
iter:  55  18:49:08  -14.112231     1.6e-01
iter:  56  18:49:11  -14.112388     4.1e-02
iter:  57  18:49:13  -14.112419     1.7e-01
iter:  58  18:49:16  -14.112535     9.5e-02
iter:  59  18:49:19  -14.112447     4.9e-01
iter:  60  18:49:21  -14.112672     8.8e-03
iter:  61  18:49:23  -14.112684     1.1e-02
iter:  62  18:49:26  -14.112665     5.9e-02
iter:  63  18:49:29  -14.112611     7.4e-02
iter:  64  18:49:31  -14.112390     2.4e-01
iter:  65  18:49:34  -14.112512     1.8e-02
iter:  66  18:49:36  -14.112557     6.6e-03
iter:  67  18:49:39  -14.112525     4.5e-02
iter:  68  18:49:42  -14.112507     4.1e-02
iter:  69  18:49:44  -14.112307     3.4e-01
iter:  70  18:49:47  -14.112530     1.4e-02
iter:  71  18:49:49  -14.112584     6.2e-03
iter:  72  18:49:52  -14.112650     2.1e-02
iter:  73  18:49:55  -14.112638     4.5e-02
iter:  74  18:49:57  -14.112029     1.4e+00
iter:  75  18:50:00  -14.112632     9.2e-02
iter:  76  18:50:02  -14.112760     3.7e-02
iter:  77  18:50:05  -14.112707     2.1e-01
iter:  78  18:50:07  -14.112643     4.6e-01
iter:  79  18:50:10  -14.112556     2.5e-01
iter:  80  18:50:13  -14.112933     5.1e-02
iter:  81  18:50:15  -14.113127     6.5e-02
iter:  82  18:50:18  -14.113174     7.7e-02
iter:  83  18:50:20  -14.112741     1.4e+00
iter:  84  18:50:23  -14.113312     4.6e-02
iter:  85  18:50:26  -14.113417     1.2e-02
iter:  86  18:50:29  -14.113470     4.9e-02
iter:  87  18:50:32  -14.113462     4.7e-02
iter:  88  18:50:34  -14.113148     6.1e-01
iter:  89  18:50:37  -14.113555     3.2e-02
iter:  90  18:50:40  -14.113734     2.4e-02
iter:  91  18:50:42  -14.113950     5.4e-02
iter:  92  18:50:45  -14.114090     1.3e-01
iter:  93  18:50:47  -14.113889     7.3e-01
iter:  94  18:50:50  -14.114338     3.6e-02
iter:  95  18:50:53  -14.114451     1.6e-02
iter:  96  18:50:55  -14.114655     2.7e-02
iter:  97  18:50:58  -14.114709     2.9e-01
iter:  98  18:51:01  -14.114859     1.2e-01
iter:  99  18:51:03  -14.114996     1.6e-02
iter: 100  18:51:06  -14.115064     1.6e-02
iter: 101  18:51:08  -14.115112     2.9e-02
iter: 102  18:51:11  -14.114721     1.4e+00
iter: 103  18:51:14  -14.115243     4.6e-02
iter: 104  18:51:16  -14.115306     4.1e-03
iter: 105  18:51:19  -14.115387     4.6e-02
iter: 106  18:51:21  -14.115459     7.4e-02
iter: 107  18:51:24  -14.115561     1.1e-01
iter: 108  18:51:26  -14.115671     7.8e-03
iter: 109  18:51:29  -14.115711     2.5e-02
iter: 110  18:51:32  -14.115713     3.2e-02
iter: 111  18:51:35  -14.115234     1.2e+00
iter: 112  18:51:37  -14.115677     6.9e-02
iter: 113  18:51:40  -14.115776     1.6e-02
iter: 114  18:51:43  -14.115825     8.1e-02
iter: 115  18:51:45  -14.115826     2.0e-01
iter: 116  18:51:48  -14.115754     1.5e-01
iter: 117  18:51:51  -14.115897     3.8e-02
iter: 118  18:51:53  -14.116061     6.7e-02
iter: 119  18:51:58  -14.116059     2.9e-01
iter: 120  18:52:01  -14.116019     8.1e-02
iter: 121  18:52:03  -14.116031     3.4e-02
iter: 122  18:52:05  -14.116020     6.7e-02
iter: 123  18:52:10  -14.115932     5.2e-01
iter: 124  18:52:12  -14.115762     4.1e-01
iter: 125  18:52:15  -14.114677     1.1e+00
iter: 126  18:52:17  -14.113833     5.3e-01
iter: 127  18:52:18  -14.111154     9.8e-01
iter: 128  18:52:20  -14.108842     2.7e+00
iter: 129  18:52:22  -14.108328     5.2e+00
iter: 130  18:52:23  -14.112700     2.0e+00
iter: 131  18:52:25  -14.112047     1.7e+00
iter: 132  18:52:27  -14.095110     5.8e+01
iter: 133  18:52:28  -14.113361     5.1e+00
iter: 134  18:52:30  -14.115182     4.4e-01
iter: 135  18:52:32  -14.114736     1.9e+00
iter: 136  18:52:33  -14.112994     2.3e+00
iter: 137  18:52:35  -14.107092     2.1e+01
iter: 138  18:52:37  -14.109986     5.8e+00
iter: 139  18:52:38  -14.112929     7.4e-01
iter: 140  18:52:40  -14.113497     7.5e-01
iter: 141  18:52:42  -14.112792     9.5e-01
iter: 142  18:52:43  -14.105369     2.4e+01
iter: 143  18:52:45  -14.112407     2.2e+00
iter: 144  18:52:47  -14.113807     5.6e-01
iter: 145  18:52:48  -14.114228     4.3e-01
iter: 146  18:52:50  -14.114291     6.5e-01
iter: 147  18:52:52  -14.114032     3.1e-01
iter: 148  18:52:53  -14.114063     1.3e-01
iter: 149  18:52:55  -14.110312     8.6e+00
iter: 150  18:52:57  -14.112299     5.4e-01
iter: 151  18:52:58  -14.113155     7.2e-01
iter: 152  18:53:00  -14.113437     3.5e-01
iter: 153  18:53:02  -14.113957     2.8e-01
iter: 154  18:53:03  -14.114460     7.2e-02
iter: 155  18:53:05  -14.113331     3.1e+00
iter: 156  18:53:07  -14.112754     3.4e+00
iter: 157  18:53:08  -14.114144     5.5e-01
iter: 158  18:53:10  -14.114521     5.6e-01
iter: 159  18:53:11  -14.114246     1.1e+00
iter: 160  18:53:13  -14.113990     9.7e-01
iter: 161  18:53:15  -14.114355     1.5e-01
iter: 162  18:53:16  -14.114521     4.4e-02
iter: 163  18:53:18  -14.114571     8.3e-02
iter: 164  18:53:20  -14.114401     1.5e-01
iter: 165  18:53:21  -14.114228     6.1e-01
iter: 166  18:53:23  -14.109058     1.3e+01
iter: 167  18:53:25  -14.114545     4.0e-02
iter: 168  18:53:26  -14.114626     1.0e-02
iter: 169  18:53:28  -14.114671     1.8e-01
iter: 170  18:53:30  -14.114086     1.7e+00
iter: 171  18:53:31  -14.114576     6.9e-02
iter: 172  18:53:33  -14.114633     2.9e-02
iter: 173  18:53:35  -14.114590     1.3e-01
iter: 174  18:53:36  -14.114427     5.3e-01
iter: 175  18:53:38  -14.114598     3.9e-02
iter: 176  18:53:40  -14.114622     5.4e-03
iter: 177  18:53:41  -14.114594     2.6e-02
iter: 178  18:53:43  -14.114536     5.4e-02
iter: 179  18:53:44  -14.114523     5.2e-02
iter: 180  18:53:46  -14.113746     2.2e+00
iter: 181  18:53:47  -14.114538     2.9e-03
iter: 182  18:53:48  -14.114541     1.4e-03
iter: 183  18:53:50  -14.114521     3.3e-02
iter: 184  18:53:51  -14.114517     2.4e-02
iter: 185  18:53:53  -14.114516     4.3e-03
iter: 186  18:53:54  -14.114510     3.4e-03
iter: 187  18:53:56  -14.114474     4.5e-02
iter: 188  18:53:57  -14.114219     6.4e-01
iter: 189  18:53:58  -14.114451     2.8e-02
iter: 190  18:54:00  -14.114466     2.6e-03
iter: 191  18:54:01  -14.114452     4.0e-02
iter: 192  18:54:03  -14.114460     1.7e-02
iter: 193  18:54:04  -14.114373     2.5e-01
iter: 194  18:54:06  -14.114469     3.2e-03
iter: 195  18:54:07  -14.114477     2.6e-03
iter: 196  18:54:08  -14.114476     2.3e-02
iter: 197  18:54:10  -14.114466     1.5e-02
iter: 198  18:54:11  -14.114289     4.7e-01
iter: 199  18:54:13  -14.114448     8.3e-03
iter: 200  18:54:14  -14.114452     1.0e-03
iter: 201  18:54:15  -14.114446     1.2e-02
iter: 202  18:54:17  -14.114442     2.1e-02
iter: 203  18:54:18  -14.114361     2.5e-01
iter: 204  18:54:20  -14.114457     3.3e-03
iter: 205  18:54:21  -14.114467     6.2e-03
iter: 206  18:54:23  -14.114465     2.7e-02
iter: 207  18:54:24  -14.114452     3.0e-02
iter: 208  18:54:25  -14.114411     2.6e-02
iter: 209  18:54:27  -14.114418     5.1e-03
iter: 210  18:54:28  -14.114373     4.4e-02
iter: 211  18:54:30  -14.113957     1.1e+00
iter: 212  18:54:31  -14.114294     1.3e-01
iter: 213  18:54:32  -14.114339     6.7e-02
iter: 214  18:54:34  -14.114285     2.4e-01
iter: 215  18:54:35  -14.114231     4.6e-01
iter: 216  18:54:37  -14.113508     1.3e+00
iter: 217  18:54:38  -14.113258     1.6e-01
iter: 218  18:54:40  -14.112852     4.0e-01
iter: 219  18:54:41  -14.111815     1.3e+00
iter: 220  18:54:43  -14.105744     2.1e+01
iter: 221  18:54:44  -14.112717     5.7e-01
iter: 222  18:54:45  -14.113467     4.7e-01
iter: 223  18:54:47  -14.113573     7.2e-01
iter: 224  18:54:48  -14.113051     2.2e+00
iter: 225  18:54:50  -14.113432     1.1e+00
iter: 226  18:54:51  -14.113552     9.5e-01
iter: 227  18:54:52  -14.102600     3.3e+01
iter: 228  18:54:54  -14.113424     1.1e+00
iter: 229  18:54:55  -14.113959     6.2e-02
iter: 230  18:54:57  -14.113620     1.4e+00
iter: 231  18:54:58  -14.113340     1.1e+00
iter: 232  18:55:00  -14.098092     4.6e+01
iter: 233  18:55:01  -14.112379     3.1e+00
iter: 234  18:55:02  -14.113708     1.3e-01
iter: 235  18:55:04  -14.113462     7.4e-01
iter: 236  18:55:05  -14.113412     1.2e+00
iter: 237  18:55:07  -14.108019     1.3e+01
iter: 238  18:55:08  -14.113001     2.7e-01
iter: 239  18:55:09  -14.113301     1.8e-02
iter: 240  18:55:11  -14.113425     1.9e-02
iter: 241  18:55:12  -14.110409     8.2e+00
iter: 242  18:55:14  -14.112981     4.2e-01
iter: 243  18:55:15  -14.113113     1.1e-01
iter: 244  18:55:16  -14.112959     3.2e-01
iter: 245  18:55:18  -14.112061     2.8e+00
iter: 246  18:55:19  -14.112942     1.6e-01
iter: 247  18:55:21  -14.113002     2.3e-02
iter: 248  18:55:22  -14.112955     1.3e-01
iter: 249  18:55:24  -14.112853     4.4e-01
iter: 250  18:55:25  -14.112665     9.3e-01
iter: 251  18:55:26  -14.112996     1.1e-02
iter: 252  18:55:28  -14.113007     2.0e-03
iter: 253  18:55:29  -14.113004     3.0e-02
iter: 254  18:55:31  -14.112973     9.1e-02
iter: 255  18:55:32  -14.112984     6.8e-03
iter: 256  18:55:34  -14.112993     5.4e-03
iter: 257  18:55:35  -14.112990     2.8e-02
iter: 258  18:55:37  -14.112943     1.6e-01
iter: 259  18:55:38  -14.113004     1.4e-02
iter: 260  18:55:40  -14.113014     2.7e-03
iter: 261  18:55:41  -14.113013     1.6e-02
iter: 262  18:55:42  -14.113007     3.9e-02
iter: 263  18:55:44  -14.113004     1.9e-02
iter: 264  18:55:45  -14.113014     2.4e-03
iter: 265  18:55:47  -14.113017     4.9e-03
iter: 266  18:55:48  -14.113017     6.2e-03
iter: 267  18:55:49  -14.112914     2.8e-01
iter: 268  18:55:51  -14.113023     3.6e-03
iter: 269  18:55:52  -14.113029     6.0e-04
iter: 270  18:55:54  -14.113032     1.0e-02
iter: 271  18:55:55  -14.113016     5.9e-02
iter: 272  18:55:56  -14.113034     7.5e-03
iter: 273  18:55:58  -14.113035     4.6e-03
iter: 274  18:55:59  -14.113033     9.6e-03
iter: 275  18:56:01  -14.113015     4.4e-02
iter: 276  18:56:02  -14.113030     3.2e-03
iter: 277  18:56:04  -14.113031     5.1e-04
iter: 278  18:56:05  -14.113031     2.6e-04

Unoccupied orbitals converged after 278 iterations

Converged after 104 iterations.

Dipole moment: (0.000000, 0.000032, 0.349244) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.587032)
   1 H  ( 0.000000,  0.000000,  0.020600)
   2 H  ( 0.000000,  0.000000,  0.020593)

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

Kinetic:        +16.813189
Potential:      -14.432866
External:        +0.000000
XC:              -8.393052
Entropy (-ST):   +0.000000
Local:           +0.337735
SIC:             +0.000000
--------------------------
Free energy:     -5.674995
Extrapolated:    -5.674995

Spin contamination: 0.952891 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.79056    1.00000    -32.21910    1.00000
    1    -18.48437    1.00000    -18.62758    1.00000
    2    -14.74866    1.00000    -15.47727    1.00000
    3    -11.77609    0.00000    -15.32687    1.00000
    4     -3.27014    0.00000     -2.45404    0.00000
    5     -1.80219    1.00000     -0.23843    0.00000
    6     -0.53377    0.00000      0.11568    0.00000
    7     -0.52701    0.00000      0.18200    0.00000
    8     -0.26321    0.00000      0.45719    0.00000
    9     -0.13336    0.00000      0.58574    0.00000
   10      0.10485    0.00000      0.75229    0.00000
   11      0.18908    0.00000      0.78281    0.00000
   12      0.21643    0.00000      0.79553    0.00000
   13      0.37794    0.00000      0.81202    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.122     0.122   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.629     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:                                0.047     0.047   0.0% |
 Hartree integrate/restrict:                 0.074     0.074   0.0% |
 Poisson:                                    0.366     0.022   0.0% |
  Communicate from 1D:                       0.045     0.045   0.0% |
  Communicate from 2D:                       0.059     0.059   0.0% |
  Communicate to 1D:                         0.054     0.054   0.0% |
  Communicate to 2D:                         0.059     0.059   0.0% |
  FFT 1D:                                    0.037     0.037   0.0% |
  FFT 2D:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 1.124     1.124   0.1% |
 vbar:                                       0.014     0.014   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2021.814    12.520   0.6% |
 Apply hamiltonian:                          0.142     0.142   0.0% |
 Direct Minimisation step:                2007.406    85.854   4.1% |-|
  Get Search Direction:                    667.590   667.590  31.8% |------------|
  Gradient unoccupied orbitals:            129.130    52.152   2.5% ||
   Apply hamiltonian:                       49.340    49.340   2.4% ||
   Orthonormalize:                          27.639     0.096   0.0% |
    calc_s_matrix:                           5.597     5.597   0.3% |
    inverse-cholesky:                        2.432     2.432   0.1% |
    projections:                             0.049     0.049   0.0% |
    rotate_psi_s:                           19.466    19.466   0.9% |
  Inner loop:                             1112.321    78.729   3.8% |-|
   Energy and gradients:                   193.546    11.080   0.5% |
    Unitary gradients:                      21.315    21.315   1.0% |
    e/g grid calculations:                 161.151    11.743   0.6% |
     Apply hamiltonian:                    149.407   149.407   7.1% |--|
   Unitary matrix:                           0.214     0.214   0.0% |
   Update Kohn-Sham energy:                839.832     0.024   0.0% |
    Density:                                49.876     0.015   0.0% |
     Atomic density matrices:                7.303     7.303   0.3% |
     Mix:                                   31.964    31.964   1.5% ||
     Multipole moments:                      0.080     0.080   0.0% |
     Pseudo density:                        10.514    10.502   0.5% |
      Symmetrize density:                    0.012     0.012   0.0% |
    Hamiltonian:                           789.931     1.459   0.1% |
     Atomic:                                 0.133     0.131   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.156     0.156   0.0% |
     Communicate:                           26.920    26.920   1.3% ||
     Hartree integrate/restrict:            29.845    29.845   1.4% ||
     New Kinetic Energy:                    40.223    40.223   1.9% ||
     Poisson:                              133.136     6.087   0.3% |
      Communicate from 1D:                  19.924    19.924   0.9% |
      Communicate from 2D:                  18.721    18.721   0.9% |
      Communicate to 1D:                    22.012    22.012   1.0% |
      Communicate to 2D:                    21.742    21.742   1.0% |
      FFT 1D:                               13.744    13.744   0.7% |
      FFT 2D:                               30.906    30.906   1.5% ||
     XC 3D grid:                           554.476   554.476  26.4% |----------|
     vbar:                                   3.582     3.582   0.2% |
  Orthonormalize:                           12.511     0.047   0.0% |
   calc_s_matrix:                            2.581     2.581   0.1% |
   inverse-cholesky:                         1.362     1.362   0.1% |
   projections:                              0.023     0.023   0.0% |
   rotate_psi_s:                             8.499     8.499   0.4% |
 Inner loop:                                 1.625     0.303   0.0% |
  Energy and gradients:                      0.201     0.019   0.0% |
   Unitary gradients:                        0.027     0.027   0.0% |
   e/g grid calculations:                    0.156     0.018   0.0% |
    Apply hamiltonian:                       0.137     0.137   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.121     0.000   0.0% |
   Density:                                  0.070     0.000   0.0% |
    Atomic density matrices:                 0.006     0.006   0.0% |
    Mix:                                     0.048     0.048   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.015     0.015   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.050     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:              0.040     0.040   0.0% |
    New Kinetic Energy:                      0.044     0.044   0.0% |
    Poisson:                                 0.175     0.011   0.0% |
     Communicate from 1D:                    0.028     0.028   0.0% |
     Communicate from 2D:                    0.027     0.027   0.0% |
     Communicate to 1D:                      0.025     0.025   0.0% |
     Communicate to 2D:                      0.026     0.026   0.0% |
     FFT 1D:                                 0.018     0.018   0.0% |
     FFT 2D:                                 0.039     0.039   0.0% |
    XC 3D grid:                              0.751     0.751   0.0% |
    vbar:                                    0.005     0.005   0.0% |
 Orthonormalize:                             0.120     0.000   0.0% |
  Orthonormalize:                            0.120     0.000   0.0% |
   calc_s_matrix:                            0.023     0.023   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.090     0.090   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      74.065    74.065   3.5% ||
-------------------------------------------------------------------
Total:                                              2097.631 100.0%

Memory usage: 2.12 GiB
Date: Sat Aug 19 18:57:10 2023
