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

User:   aes38@compute-54
Date:   Wed Aug 16 15:50:34 2023
Arch:   x86_64
Pid:    593093
CWD:    /users/home/aes38/Rydberg/new/water/complex/fd/firstext
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: 8
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: 444.71 MiB
  Calculator: 302.98 MiB
    Density: 84.62 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 62.63 MiB
      Arrays: 62.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 155.73 MiB
      Arrays psit_nG: 132.11 MiB
      Eigensolver: 23.59 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 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: 1360.28 MiB
  Calculator: 302.98 MiB
    Density: 84.62 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 62.63 MiB
      Arrays: 62.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 155.73 MiB
      Arrays psit_nG: 132.11 MiB
      Eigensolver: 23.59 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 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 15:57:36    -6.816974  +0.65  -5.42c   -2.0000
iter:   2 15:59:47    -7.244109  -0.10  -4.95c   -2.0000
iter:   3 16:01:45    -7.311506  -0.63  -4.93c   -2.0000
iter:   4 16:03:43    -7.364981  -0.76  -5.14c   -2.0000
iter:   5 16:05:41    -7.350552  +0.45  -5.25c   -2.0000
iter:   6 16:07:19    -7.397857  +0.06  -4.73c   -2.0000
iter:   7 16:08:59    -7.404649  -0.53  -5.06c   -2.0000
iter:   8 16:10:37    -7.403316  +0.00  -5.16c   -2.0000
iter:   9 16:11:59    -7.406236c -2.21  -4.85c   -2.0000
iter:  10 16:13:21    -7.406253c -1.61  -4.85c   -2.0000
iter:  11 16:14:44    -7.406140c -0.99  -4.63c   -2.0000
iter:  12 16:16:07    -7.403873c -0.04  -4.78c   -2.0000
iter:  13 16:17:30    -7.406422c -1.98  -5.12c   -2.0000
iter:  14 16:18:19    -7.406455c -2.94  -4.26c   -2.0000
iter:  15 16:19:41    -7.406456c -2.19  -5.10c   -2.0000
iter:  16 16:20:31    -7.406414c -1.67  -3.97    -2.0000
iter:  17 16:21:21    -7.406474c -3.37  -4.54c   -2.0000
iter:  18 16:22:10    -7.406476c -4.69  -4.99c   -2.0000
iter:  19 16:23:01    -7.406476c -3.84  -4.77c   -2.0000
iter:  20 16:23:51    -7.406476c -3.68  -4.72c   -2.0000
iter:  21 16:24:41    -7.406473c -2.94  -4.67c   -2.0000
iter:  22 16:25:32    -7.406476c -5.21  -4.95c   -2.0000
iter:  23 16:26:20    -7.406476c -6.17  -5.84c   -2.0000
iter:  24 16:27:11    -7.406476c -5.28  -5.21c   -2.0000
iter:  25 16:28:00    -7.406476c -4.17  -5.35c   -2.0000
iter:  26 16:28:50    -7.406476c -5.34  -5.77c   -2.0000
iter:  27 16:29:39    -7.406476c -6.85  -5.95c   -2.0000
iter:  28 16:30:30    -7.406476c -5.54  -5.64c   -2.0000
iter:  29 16:31:20    -7.406476c -5.50  -5.68c   -2.0000
iter:  30 16:32:10    -7.406476c -4.42  -5.46c   -2.0000
iter:  31 16:33:00    -7.406476c -6.83  -5.80c   -2.0000
iter:  32 16:33:50    -7.406476c -7.74c -6.54c   -2.0000

Occupied states converged after 87 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:34:11  -11.261954     1.3e+00
iter:   2  16:34:34  -11.311260     3.3e+00
iter:   3  16:34:59  -11.318698     7.1e+00
iter:   4  16:35:25  -11.328324     4.9e+00
iter:   5  16:35:51  -11.278207     1.6e+02
iter:   6  16:36:17  -11.306785     5.9e+01
iter:   7  16:36:42  -11.340987     2.9e+01
iter:   8  16:37:08  -11.337721     7.8e+01
iter:   9  16:37:34  -11.380497     2.6e+01
iter:  10  16:37:59  -11.400433     2.6e+01
iter:  11  16:38:25  -11.430254     4.8e+00
iter:  12  16:38:50  -11.439131     3.0e+01
iter:  13  16:39:16  -11.438174     4.3e+01
iter:  14  16:39:41  -11.453350     2.4e+00
iter:  15  16:40:07  -11.454467     4.3e-01
iter:  16  16:40:32  -11.456057     2.4e+00
iter:  17  16:40:58  -11.455516     2.0e+01
iter:  18  16:41:23  -11.464985     2.1e+00
iter:  19  16:41:49  -11.468909     6.3e-01
iter:  20  16:42:15  -11.470445     2.7e+00
iter:  21  16:42:41  -11.446212     6.9e+01
iter:  22  16:43:06  -11.470999     2.1e+00
iter:  23  16:43:32  -11.471770     1.0e-01
iter:  24  16:43:58  -11.470667     1.2e+00
iter:  25  16:44:24  -11.469769     1.2e+00
iter:  26  16:44:50  -11.447153     5.6e+01
iter:  27  16:45:15  -11.468388     3.9e-01
iter:  28  16:45:42  -11.468470     7.6e-02
iter:  29  16:46:07  -11.467721     1.2e-01
iter:  30  16:46:33  -11.467418     3.9e-01
iter:  31  16:46:58  -11.467343     7.1e-02
iter:  32  16:47:24  -11.467400     1.9e-01
iter:  33  16:47:50  -11.467654     1.1e-01
iter:  34  16:48:16  -11.468052     8.3e-01
iter:  35  16:48:42  -11.468913     1.1e-01
iter:  36  16:49:08  -11.469161     1.2e-01
iter:  37  16:49:33  -11.469257     2.0e-01
iter:  38  16:49:59  -11.469263     3.1e-02
iter:  39  16:50:25  -11.469070     6.6e-02
iter:  40  16:50:51  -11.468761     3.7e-01
iter:  41  16:51:16  -11.468880     2.0e-02
iter:  42  16:51:43  -11.468822     1.9e-02
iter:  43  16:52:08  -11.468618     9.3e-02
iter:  44  16:52:34  -11.468356     1.4e-01
iter:  45  16:53:00  -11.467254     1.4e+00
iter:  46  16:53:25  -11.467782     3.8e-02
iter:  47  16:53:52  -11.467776     3.3e-02
iter:  48  16:54:18  -11.467428     3.4e-01
iter:  49  16:54:43  -11.467157     4.1e-01
iter:  50  16:55:09  -11.465632     5.2e+00
iter:  51  16:55:36  -11.467277     1.7e-01
iter:  52  16:56:01  -11.467472     1.6e-02
iter:  53  16:56:27  -11.467793     2.0e-01
iter:  54  16:56:52  -11.468146     2.1e-01
iter:  55  16:57:19  -11.467534     4.1e+00
iter:  56  16:57:45  -11.468688     2.1e-02
iter:  57  16:58:10  -11.468706     5.5e-03
iter:  58  16:58:36  -11.468853     2.6e-02
iter:  59  16:59:02  -11.468858     2.0e-01
iter:  60  16:59:27  -11.468949     3.0e-02
iter:  61  16:59:53  -11.468980     1.0e-02
iter:  62  17:00:19  -11.468982     2.3e-02
iter:  63  17:00:45  -11.468902     1.3e-01
iter:  64  17:01:10  -11.468859     5.1e-02
iter:  65  17:01:36  -11.468864     3.0e-03
iter:  66  17:02:01  -11.468832     4.9e-03
iter:  67  17:02:26  -11.468752     1.4e-02
iter:  68  17:02:51  -11.468581     1.2e-01
iter:  69  17:03:17  -11.468641     4.2e-03
iter:  70  17:03:42  -11.468646     1.6e-03
iter:  71  17:04:08  -11.468629     9.6e-03
iter:  72  17:04:34  -11.468633     2.4e-02
iter:  73  17:05:00  -11.468661     2.4e-02
iter:  74  17:05:25  -11.468697     1.1e-03
iter:  75  17:05:51  -11.468749     4.8e-03
iter:  76  17:06:17  -11.468809     4.1e-03
iter:  77  17:06:43  -11.468916     4.8e-02
iter:  78  17:07:08  -11.468921     1.3e-03
iter:  79  17:07:35  -11.468921     6.9e-04
iter:  80  17:08:00  -11.468944     2.5e-03
iter:  81  17:08:26  -11.468959     2.7e-02
iter:  82  17:08:52  -11.468979     3.2e-03
iter:  83  17:09:18  -11.468987     1.8e-03
iter:  84  17:09:43  -11.468986     5.3e-03
iter:  85  17:10:10  -11.468956     1.6e-02
iter:  86  17:10:35  -11.468902     6.9e-03
iter:  87  17:11:00  -11.468859     2.1e-03
iter:  88  17:11:26  -11.468719     7.5e-03
iter:  89  17:11:51  -11.468500     6.1e-02
iter:  90  17:12:17  -11.468214     1.9e-02
iter:  91  17:12:42  -11.467946     1.4e-02
iter:  92  17:13:08  -11.466842     6.4e-02
iter:  93  17:13:34  -11.464736     1.2e+00
iter:  94  17:14:00  -11.462402     1.5e+00
iter:  95  17:14:25  -11.458711     2.2e+00
iter:  96  17:14:51  -11.454697     3.6e+00
iter:  97  17:15:16  -11.455942     1.2e+00
iter:  98  17:15:43  -11.457677     4.4e+00
iter:  99  17:16:09  -11.456176     2.6e+00
iter: 100  17:16:35  -11.458728     2.7e+00
iter: 101  17:17:01  -11.435363     9.8e+01
iter: 102  17:17:27  -11.460710     1.8e+01
iter: 103  17:17:53  -11.465611     6.0e-01
iter: 104  17:18:19  -11.467426     1.3e+00
iter: 105  17:18:45  -11.470343     1.2e+00
iter: 106  17:19:11  -11.459384     3.0e+01
iter: 107  17:19:37  -11.470638     1.2e+00
iter: 108  17:20:02  -11.471377     2.4e-01
iter: 109  17:20:28  -11.471414     6.7e-01
iter: 110  17:20:54  -11.470188     8.2e-01
iter: 111  17:21:19  -11.468401     5.5e+00
iter: 112  17:21:45  -11.463822     1.5e+01
iter: 113  17:22:11  -11.468041     6.4e+00
iter: 114  17:22:36  -11.459977     2.5e+01
iter: 115  17:23:02  -11.431646     9.9e+01
iter: 116  17:23:28  -11.373661     2.5e+02
iter: 117  17:23:54  -11.286634     4.9e+02
iter: 118  17:24:34  -11.155080     8.6e+02
iter: 119  17:25:11  -10.963157     1.4e+03
iter: 120  17:25:37  -10.679360     2.2e+03
iter: 121  17:26:03  -10.293157     3.4e+03
iter: 122  17:26:29   -9.804288     4.8e+03
iter: 123  17:26:54   -9.576194     2.0e+03
iter: 124  17:27:20   -9.358816     2.6e+03
iter: 125  17:27:46   -9.120726     3.2e+03
iter: 126  17:28:11   -8.877031     3.8e+03
iter: 127  17:28:37   -8.643597     4.3e+03
iter: 128  17:29:03   -8.431918     4.8e+03
iter: 129  17:29:29   -8.249684     5.3e+03
iter: 130  17:29:51   -8.096198     5.7e+03
iter: 131  17:30:14   -7.952182     6.1e+03
iter: 132  17:30:36   -7.754678     6.6e+03
iter: 133  17:30:56   -7.381478     7.6e+03
iter: 134  17:31:19   -6.843249     8.9e+03
iter: 135  17:31:42   -5.214456     1.2e+04
iter: 136  17:32:04   -3.325546     1.5e+04
iter: 137  17:32:26   -1.160145     1.6e+04
iter: 138  17:32:48    1.323965     1.7e+04
iter: 139  17:33:10    2.187348     1.7e+04
iter: 140  17:33:33    3.817833     2.7e+04
iter: 141  17:33:56    5.027933     2.7e+04
iter: 142  17:34:19    7.207592     2.8e+04
iter: 143  17:34:40   10.053204     5.9e+04
iter: 144  17:35:02   12.717060     6.6e+04
iter: 145  17:35:24   14.322456     7.1e+04
iter: 146  17:35:47   18.793758     2.3e+04
iter: 147  17:36:10   20.748872     3.3e+04
iter: 148  17:36:33   21.877107     4.2e+04
iter: 149  17:36:55   20.197768     3.5e+04
iter: 150  17:37:17   20.275748     3.0e+04
iter: 151  17:37:40   21.830245     3.8e+04
iter: 152  17:38:03   19.939406     2.8e+04
iter: 153  17:38:26   16.836838     4.1e+04
iter: 154  17:38:48   10.737735     6.1e+04
iter: 155  17:39:11    1.391598     3.5e+04
iter: 156  17:39:33   -4.971069     1.7e+04
iter: 157  17:39:55    1.664716     3.5e+04
iter: 158  17:40:18   11.265028     2.9e+04
iter: 159  17:40:41   14.437086     4.4e+04
iter: 160  17:41:03   19.057086     6.2e+04
iter: 161  17:41:25   14.357790     4.4e+04
iter: 162  17:41:46   10.979197     2.9e+04
iter: 163  17:42:10    0.914108     3.3e+04
iter: 164  17:42:31   -5.582120     1.5e+04
iter: 165  17:42:53    2.019703     3.6e+04
iter: 166  17:43:16   10.427653     3.2e+04
iter: 167  17:43:37   14.207671     4.8e+04
iter: 168  17:43:59   19.971565     7.0e+04
iter: 169  17:44:21   14.260292     4.8e+04
iter: 170  17:44:44   10.278623     3.1e+04
iter: 171  17:45:05    0.955233     3.4e+04
iter: 172  17:45:28   -6.595582     1.2e+04
iter: 173  17:45:50    1.201442     3.4e+04
iter: 174  17:46:13    9.067868     3.2e+04
iter: 175  17:46:35   13.054857     5.0e+04
iter: 176  17:46:57   19.323311     7.3e+04
iter: 177  17:47:20   13.013801     5.0e+04
iter: 178  17:47:42    8.845579     3.1e+04
iter: 179  17:48:04    0.644703     3.3e+04
iter: 180  17:48:26   -7.029199     1.1e+04
iter: 181  17:48:48    0.903454     3.3e+04
iter: 182  17:49:11    7.669066     3.2e+04
iter: 183  17:49:34   11.885129     5.1e+04
iter: 184  17:49:57   18.709805     7.5e+04
iter: 185  17:50:18   11.821386     5.1e+04
iter: 186  17:50:41    7.493996     3.2e+04
iter: 187  17:51:03    0.480922     3.2e+04
iter: 188  17:51:25   -7.269068     1.0e+04
iter: 189  17:51:47    0.710175     3.3e+04
iter: 190  17:52:09    6.603821     3.2e+04
iter: 191  17:52:32   11.065856     5.2e+04
iter: 192  17:52:54   18.435632     7.7e+04
iter: 193  17:53:17   11.009498     5.2e+04
iter: 194  17:53:39    6.479176     3.2e+04
iter: 195  17:54:02    0.329044     3.2e+04
iter: 196  17:54:24   -7.449640     1.0e+04
iter: 197  17:54:45    0.489055     3.2e+04
iter: 198  17:55:07    5.828745     3.3e+04
iter: 199  17:55:30   10.563395     5.3e+04
iter: 200  17:55:52   18.481836     7.9e+04
iter: 201  17:56:14   10.509720     5.3e+04
iter: 202  17:56:36    5.720814     3.2e+04
iter: 203  17:56:58    0.119812     3.1e+04
iter: 204  17:57:20   -7.648593     9.4e+03
iter: 205  17:57:41    0.235226     3.1e+04
iter: 206  17:58:02    5.252991     3.3e+04
iter: 207  17:58:24   10.287531     5.4e+04
iter: 208  17:58:45   18.744265     8.0e+04
iter: 209  17:59:07   10.237767     5.3e+04
iter: 210  17:59:29    5.159408     3.3e+04
iter: 211  17:59:51   -0.125118     3.0e+04
iter: 212  18:00:12   -7.855727     8.8e+03
iter: 213  18:00:34   -0.039417     3.1e+04
iter: 214  18:00:56    4.846128     3.3e+04
iter: 215  18:01:17   10.183588     5.4e+04
iter: 216  18:01:39   19.148273     8.1e+04
iter: 217  18:02:02   10.137450     5.4e+04
iter: 218  18:02:26    4.764472     3.3e+04
iter: 219  18:02:50   -0.392067     3.0e+04
iter: 220  18:03:13   -8.067885     8.2e+03
iter: 221  18:03:34   -0.323036     3.0e+04
iter: 222  18:03:57    4.573358     3.3e+04
iter: 223  18:04:20   10.205792     5.5e+04
iter: 224  18:04:43   19.155205     3.6e+04
iter: 225  18:05:07   10.163624     5.5e+04
iter: 226  18:05:29    4.502779     3.3e+04
iter: 227  18:05:54   -0.668189     2.9e+04
iter: 228  18:06:16   -8.280255     7.6e+03
iter: 229  18:06:39   -0.606606     2.9e+04
iter: 230  18:07:03    4.404890     3.4e+04
iter: 231  18:07:26   10.322383     5.6e+04
iter: 232  18:07:49   19.128143     3.6e+04
iter: 233  18:08:14   10.285082     5.6e+04
iter: 234  18:08:36    4.345717     3.3e+04
iter: 235  18:09:00   -0.944102     2.8e+04
iter: 236  18:09:23   -8.488873     7.1e+03
iter: 237  18:09:46   -0.884432     2.8e+04
iter: 238  18:10:09    4.317045     3.4e+04
iter: 239  18:10:31   10.512848     5.7e+04
iter: 240  18:10:55   19.147971     3.6e+04
iter: 241  18:11:17   10.481892     5.6e+04
iter: 242  18:11:39    4.271032     3.4e+04
iter: 243  18:12:02   -1.214030     2.7e+04
iter: 244  18:12:24   -8.691102     6.5e+03
iter: 245  18:12:47   -1.153776     2.8e+04
iter: 246  18:13:09    4.292266     3.4e+04
iter: 247  18:13:31   10.764966     5.7e+04
iter: 248  18:13:54   19.208897     3.7e+04
iter: 249  18:14:17   10.742965     5.7e+04
iter: 250  18:14:41    4.265321     3.4e+04
iter: 251  18:15:05   -1.474392     2.7e+04
iter: 252  18:15:29   -8.884649     6.0e+03
iter: 253  18:15:52   -1.412872     2.7e+04
iter: 254  18:16:15    4.321160     3.5e+04
iter: 255  18:16:37   11.075639     5.9e+04
iter: 256  18:17:01   19.307832     3.7e+04
iter: 257  18:17:25   11.139698     5.8e+04
iter: 258  18:17:48    4.428701     3.5e+04
iter: 259  18:18:12   -1.734578     2.6e+04
iter: 260  18:18:33   -9.113736     5.3e+03
iter: 261  18:18:50   -1.731356     2.6e+04
iter: 262  18:19:04    4.526558     3.5e+04
iter: 263  18:19:19   11.547811     6.0e+04
iter: 264  18:19:34   19.547268     3.8e+04
iter: 265  18:19:49   11.542683     6.0e+04
iter: 266  18:20:05    4.513994     3.5e+04
iter: 267  18:20:19   -2.051210     2.5e+04
iter: 268  18:20:34   -9.320856     4.7e+03
iter: 269  18:20:49   -1.994269     2.5e+04
iter: 270  18:21:03    4.610215     3.6e+04
iter: 271  18:21:18   11.923262     6.1e+04
iter: 272  18:21:32   19.694781     3.9e+04
iter: 273  18:21:47   24.661018     5.5e+04
iter: 274  18:22:03   19.667383     3.8e+04
iter: 275  18:22:19   11.785648     6.1e+04
iter: 276  18:22:34    4.464499     3.5e+04
iter: 277  18:22:49   -2.710363     2.3e+04
iter: 278  18:23:04   -9.712147     3.7e+03
iter: 279  18:23:18   -2.658291     2.3e+04
iter: 280  18:23:33    4.570655     3.6e+04
iter: 281  18:23:47   12.234294     6.2e+04
iter: 282  18:24:03   19.876845     3.9e+04
iter: 283  18:24:18   25.121919     5.6e+04
iter: 284  18:24:35   19.856005     3.9e+04
iter: 285  18:24:48   12.152751     6.2e+04
iter: 286  18:25:03    4.471250     3.5e+04
iter: 287  18:25:19   -3.255672     2.2e+04
iter: 288  18:25:34    4.546653     3.6e+04
iter: 289  18:25:47   12.385437     6.2e+04
iter: 290  18:26:01   19.965227     3.9e+04
iter: 291  18:26:15   25.365073     5.7e+04
iter: 292  18:26:29   19.947952     3.9e+04
iter: 293  18:26:43   12.321690     6.2e+04
iter: 294  18:26:59    4.464268     3.5e+04
iter: 295  18:27:14   -3.718466     2.0e+04
iter: 296  18:27:29    4.545800     3.6e+04
iter: 297  18:27:43   12.579267     6.3e+04
iter: 298  18:27:57   20.072692     4.0e+04
iter: 299  18:28:12   25.646629     5.8e+04
iter: 300  18:28:28   32.289528     8.0e+04
iter: 301  18:28:43   25.624450     5.8e+04
iter: 302  18:28:58   19.983021     3.9e+04
iter: 303  18:29:12   12.281047     6.2e+04
iter: 304  18:29:27    4.271539     3.5e+04
iter: 305  18:29:42   12.423444     6.2e+04
iter: 306  18:29:56   20.050168     4.0e+04
iter: 307  18:30:10   25.784049     5.8e+04
iter: 308  18:30:26   32.651623     8.1e+04
iter: 309  18:30:40   25.773053     5.8e+04
iter: 310  18:30:55   19.977662     3.9e+04
iter: 311  18:31:09   12.188964     6.2e+04
iter: 312  18:31:24    4.094540     3.4e+04
iter: 313  18:31:38   12.343945     6.2e+04
iter: 314  18:31:53   20.054024     4.0e+04
iter: 315  18:32:08   25.952797     5.8e+04
iter: 316  18:32:21   33.053374     8.2e+04
iter: 317  18:32:35   41.435681     1.1e+05
iter: 318  18:32:50   51.198089     1.4e+05
iter: 319  18:33:04   62.468350     1.8e+05
iter: 320  18:33:18   74.250187     2.1e+05
iter: 321  18:33:33   88.066332     2.5e+05
iter: 322  18:33:47  104.448867     3.0e+05
iter: 323  18:34:01  122.755008     3.4e+05
iter: 324  18:34:14  142.918934     4.0e+05
iter: 325  18:34:27  165.014415     4.5e+05
iter: 326  18:34:42  189.092843     5.1e+05
iter: 327  18:34:56  215.203145     5.6e+05
iter: 328  18:35:11  243.428774     6.3e+05
iter: 329  18:35:25  273.932677     6.9e+05
iter: 330  18:35:40  307.027223     7.6e+05
iter: 331  18:35:54  343.260514     8.3e+05
iter: 332  18:36:09  383.507298     9.0e+05
iter: 333  18:36:23  387.810075     8.1e+05

Unoccupied orbitals did not converge after 333 iterations

Converged after 32 iterations.

Dipole moment: (0.000000, -0.000000, 0.264643) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.727722)
   1 H  ( 0.000000,  0.000000, -0.013366)
   2 H  ( 0.000000,  0.000000, -0.013366)

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

Kinetic:        +18.869231
Potential:      -17.711448
External:        +0.000000
XC:              -8.884571
Entropy (-ST):   +0.000000
Local:           +0.320311
SIC:             +0.000000
--------------------------
Free energy:     -7.406476
Extrapolated:    -7.406476

Spin contamination: 0.007927 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.48519    1.00000    -31.32100    1.00000
    1    -17.24291    1.00000    -18.02379    1.00000
    2    -13.72417    1.00000    -14.61675    1.00000
    3     55.17908    0.00000    -14.60851    1.00000
    4    123.59697    0.00000     -3.01018    1.00000
    5    219.64664    0.00000     35.35663    0.00000
    6    297.08146    0.00000     55.95486    0.00000
    7    415.63574    0.00000     74.20693    0.00000
    8    908.98471    0.00000    103.62997    0.00000
    9   2050.44957    0.00000    229.11007    0.00000
   10   2257.26841    0.00000   1189.21586    0.00000
   11   2284.24935    0.00000   1655.03518    0.00000
   12   2561.75376    0.00000   1908.48245    0.00000
   13   2931.29357    0.00000   2285.60411    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.117     1.117   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                11.093     0.032   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:                                0.280     0.280   0.0% |
 Hartree integrate/restrict:                 0.458     0.458   0.0% |
 Poisson:                                    2.097     0.086   0.0% |
  Communicate from 1D:                       0.365     0.365   0.0% |
  Communicate from 2D:                       0.335     0.335   0.0% |
  Communicate to 1D:                         0.294     0.294   0.0% |
  Communicate to 2D:                         0.390     0.390   0.0% |
  FFT 1D:                                    0.167     0.167   0.0% |
  FFT 2D:                                    0.460     0.460   0.0% |
 XC 3D grid:                                 8.139     8.139   0.1% |
 vbar:                                       0.086     0.086   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                9882.263     8.231   0.1% |
 Apply hamiltonian:                          2.023     2.023   0.0% |
 Direct Minimisation step:                9860.458   509.636   5.1% |-|
  Get Search Direction:                   6566.442  6566.442  65.9% |-------------------------|
  Gradient unoccupied orbitals:           1272.317   411.224   4.1% |-|
   Apply hamiltonian:                      690.776   690.776   6.9% |--|
   Orthonormalize:                         170.318     0.207   0.0% |
    calc_s_matrix:                          40.171    40.171   0.4% |
    inverse-cholesky:                       43.357    43.357   0.4% |
    projections:                             0.788     0.788   0.0% |
    rotate_psi_s:                           85.794    85.794   0.9% |
  Inner loop:                             1492.828    90.934   0.9% |
   Energy and gradients:                   340.822    12.418   0.1% |
    Unitary gradients:                      27.469    27.469   0.3% |
    e/g grid calculations:                 300.936    14.913   0.1% |
     Apply hamiltonian:                    286.023   286.023   2.9% ||
   Unitary matrix:                           0.118     0.118   0.0% |
   Update Kohn-Sham energy:               1060.954     0.187   0.0% |
    Density:                                72.846     0.003   0.0% |
     Atomic density matrices:               10.164    10.164   0.1% |
     Mix:                                   50.559    50.559   0.5% |
     Multipole moments:                      2.434     2.434   0.0% |
     Pseudo density:                         9.686     9.683   0.1% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           987.921     0.694   0.0% |
     Atomic:                                 0.042     0.042   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.119     0.119   0.0% |
     Communicate:                           24.199    24.199   0.2% |
     Hartree integrate/restrict:            31.946    31.946   0.3% |
     New Kinetic Energy:                    84.260    84.260   0.8% |
     Poisson:                              153.853     6.702   0.1% |
      Communicate from 1D:                  24.210    24.210   0.2% |
      Communicate from 2D:                  22.766    22.766   0.2% |
      Communicate to 1D:                    23.504    23.504   0.2% |
      Communicate to 2D:                    25.700    25.700   0.3% |
      FFT 1D:                               14.871    14.871   0.1% |
      FFT 2D:                               36.100    36.100   0.4% |
     XC 3D grid:                           689.647   689.647   6.9% |--|
     vbar:                                   3.161     3.161   0.0% |
  Orthonormalize:                           19.235     0.053   0.0% |
   calc_s_matrix:                            4.592     4.592   0.0% |
   inverse-cholesky:                         5.003     5.003   0.1% |
   projections:                              0.062     0.062   0.0% |
   rotate_psi_s:                             9.524     9.524   0.1% |
 Inner loop:                                10.544     1.044   0.0% |
  Energy and gradients:                      2.498     0.067   0.0% |
   Unitary gradients:                        0.183     0.183   0.0% |
   e/g grid calculations:                    2.248     0.097   0.0% |
    Apply hamiltonian:                       2.152     2.152   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   7.001     0.001   0.0% |
   Density:                                  0.726     0.000   0.0% |
    Atomic density matrices:                 0.202     0.202   0.0% |
    Mix:                                     0.457     0.457   0.0% |
    Multipole moments:                       0.010     0.010   0.0% |
    Pseudo density:                          0.058     0.058   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              6.274     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:                             0.143     0.143   0.0% |
    Hartree integrate/restrict:              0.185     0.185   0.0% |
    New Kinetic Energy:                      0.605     0.605   0.0% |
    Poisson:                                 1.015     0.067   0.0% |
     Communicate from 1D:                    0.153     0.153   0.0% |
     Communicate from 2D:                    0.211     0.211   0.0% |
     Communicate to 1D:                      0.126     0.126   0.0% |
     Communicate to 2D:                      0.179     0.179   0.0% |
     FFT 1D:                                 0.066     0.066   0.0% |
     FFT 2D:                                 0.214     0.214   0.0% |
    XC 3D grid:                              4.292     4.292   0.0% |
    vbar:                                    0.029     0.029   0.0% |
 Orthonormalize:                             1.007     0.000   0.0% |
  Orthonormalize:                            1.007     0.000   0.0% |
   calc_s_matrix:                            0.275     0.275   0.0% |
   inverse-cholesky:                         0.137     0.137   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.595     0.595   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      73.886    73.886   0.7% |
-------------------------------------------------------------------
Total:                                              9968.360 100.0%

Memory usage: 4.10 GiB
Date: Wed Aug 16 18:36:43 2023
