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

User:   aes38@compute-89
Date:   Thu Aug 17 14:13:35 2023
Arch:   x86_64
Pid:    420431
CWD:    /users/home/aes38/Rydberg/new/water/complex/startfd/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: 326.25 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: 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: 398.41 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 14:14:50    -4.816784  +0.67  -4.63c   -2.0000
iter:   2 14:15:19    -5.303226  -0.09  -4.52c   -2.0000
iter:   3 14:15:43    -5.401914  -0.51  -4.26c   -2.0000
iter:   4 14:16:13    -5.531712  -0.29  -5.70c   -2.0000
iter:   5 14:16:44    -5.607401  +0.53  -5.02c   -2.0000
iter:   6 14:17:10    -5.497481  +1.32  -4.90c   -2.0000
iter:   7 14:17:34    -5.726895  +0.22  -4.94c   -2.0000
iter:   8 14:17:53    -5.734209  +0.18  -4.63c   -2.0000
iter:   9 14:18:11    -5.734404  +0.35  -4.23c   -2.0000
iter:  10 14:18:29    -5.744439  -1.27  -4.77c   -2.0000
iter:  11 14:18:47    -5.742921  +0.03  -4.48c   -2.0000
iter:  12 14:19:08    -5.737319  +0.53  -4.63c   -2.0000
iter:  13 14:19:24    -5.744489  +0.11  -4.62c   -2.0000
iter:  14 14:19:39    -5.748834  -1.45  -4.63c   -2.0000
iter:  15 14:19:53    -5.748963  -1.51  -4.81c   -2.0000
iter:  16 14:20:11    -5.748364c -0.59  -4.63c   -2.0000
iter:  17 14:20:27    -5.748355c -0.58  -4.93c   -2.0000
iter:  18 14:20:40    -5.748161c -0.49  -4.76c   -2.0000
iter:  19 14:20:53    -5.749412c -2.50  -4.77c   -2.0000
iter:  20 14:21:04    -5.749434c -3.09  -4.37c   -2.0000
iter:  21 14:21:18    -5.749434c -2.25  -4.95c   -2.0000
iter:  22 14:21:32    -5.749244c -1.18  -4.82c   -2.0000
iter:  23 14:21:38    -5.749451c -2.70  -4.42c   -2.0000
iter:  24 14:21:44    -5.749458c -3.91  -4.67c   -2.0000
iter:  25 14:21:51    -5.749457c -3.09  -4.20c   -2.0000
iter:  26 14:21:57    -5.749458c -3.08  -4.37c   -2.0000
iter:  27 14:22:11    -5.749437c -2.16  -4.97c   -2.0000
iter:  28 14:22:17    -5.749461c -4.39  -4.58c   -2.0000
iter:  29 14:22:23    -5.749462c -4.99  -5.24c   -2.0000
iter:  30 14:22:29    -5.749461c -3.87  -4.52c   -2.0000
iter:  31 14:22:36    -5.749459c -2.98  -4.72c   -2.0000
iter:  32 14:22:42    -5.749462c -4.43  -5.41c   -2.0000
iter:  33 14:22:48    -5.749462c -5.71  -5.58c   -2.0000
iter:  34 14:22:54    -5.749462c -5.18  -5.24c   -2.0000
iter:  35 14:23:00    -5.749462c -5.30  -5.39c   -2.0000
iter:  36 14:23:07    -5.749462c -4.25  -5.25c   -2.0000
iter:  37 14:23:13    -5.749462c -6.61  -5.75c   -2.0000
iter:  38 14:23:19    -5.749462c -7.30  -6.45c   -2.0000
iter:  39 14:23:25    -5.749462c -6.17  -5.81c   -2.0000
iter:  40 14:23:31    -5.749462c -5.38  -5.90c   -2.0000
iter:  41 14:23:38    -5.749462c -6.85  -6.28c   -2.0000
iter:  42 14:23:44    -5.749462c -7.28  -6.47c   -2.0000
iter:  43 14:23:50    -5.749462c -6.66  -6.29c   -2.0000
iter:  44 14:23:57    -5.749462c -6.11  -6.08c   -2.0000
iter:  45 14:24:03    -5.749462c -6.36  -6.00c   -2.0000
iter:  46 14:24:09    -5.749462c -7.47c -6.59c   -2.0000

Occupied states converged after 181 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:24:11  -14.616976     2.3e+00
iter:   2  14:24:13  -14.739403     5.6e+00
iter:   3  14:24:15  -14.796342     9.2e+00
iter:   4  14:24:18  -14.825567     7.9e+00
iter:   5  14:24:20  -14.821219     3.3e+01
iter:   6  14:24:22  -14.802383     2.1e+01
iter:   7  14:24:25  -14.808579     3.0e+00
iter:   8  14:24:27  -14.814955     3.3e+00
iter:   9  14:24:30  -14.822176     4.4e+01
iter:  10  14:24:32  -14.852659     9.9e+00
iter:  11  14:24:34  -14.876656     1.1e+01
iter:  12  14:24:36  -14.884765     7.3e+00
iter:  13  14:24:39  -14.885595     2.0e+00
iter:  14  14:24:41  -14.868291     1.6e+01
iter:  15  14:24:43  -14.882791     1.6e+00
iter:  16  14:24:46  -14.885655     4.0e-01
iter:  17  14:24:48  -14.884571     1.4e+00
iter:  18  14:24:50  -14.885253     2.9e+00
iter:  19  14:24:52  -14.881830     6.8e+00
iter:  20  14:24:55  -14.886459     4.0e-02
iter:  21  14:24:57  -14.886666     6.3e-02
iter:  22  14:24:59  -14.886149     9.1e-01
iter:  23  14:25:01  -14.885626     3.4e+00
iter:  24  14:25:04  -14.886778     3.6e-01
iter:  25  14:25:06  -14.887302     1.2e-01
iter:  26  14:25:09  -14.887303     3.1e-01
iter:  27  14:25:11  -14.886746     1.3e+00
iter:  28  14:25:13  -14.886715     2.0e-01
iter:  29  14:25:16  -14.886937     1.0e-01
iter:  30  14:25:18  -14.886896     1.4e-01
iter:  31  14:25:20  -14.886609     1.1e+00
iter:  32  14:25:22  -14.886866     3.9e-01
iter:  33  14:25:25  -14.886537     2.4e-01
iter:  34  14:25:27  -14.886382     4.6e-01
iter:  35  14:25:29  -14.885873     1.0e+00
iter:  36  14:25:32  -14.886260     3.3e-01
iter:  37  14:25:34  -14.886299     4.1e-01
iter:  38  14:25:36  -14.885103     2.0e+00
iter:  39  14:25:38  -14.884029     3.2e+00
iter:  40  14:25:41  -14.885319     6.1e-01
iter:  41  14:25:43  -14.885458     4.6e-01
iter:  42  14:25:46  -14.885600     3.1e-01
iter:  43  14:25:48  -14.879104     1.6e+01
iter:  44  14:25:50  -14.884397     8.1e-01
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iter:  47  14:25:57  -14.882316     6.0e+00
iter:  48  14:25:59  -14.883676     5.8e-01
iter:  49  14:26:02  -14.883960     2.0e-01
iter:  50  14:26:04  -14.883728     4.1e-01
iter:  51  14:26:06  -14.883196     1.9e+00
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iter:  53  14:26:11  -14.883151     1.5e-01
iter:  54  14:26:13  -14.883067     1.3e-01
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iter:  56  14:26:17  -14.882881     3.6e-01
iter:  57  14:26:20  -14.883091     3.9e-02
iter:  58  14:26:23  -14.883142     5.9e-02
iter:  59  14:26:25  -14.883144     1.1e-01
iter:  60  14:26:27  -14.882828     1.2e+00
iter:  61  14:26:30  -14.883206     1.7e-01
iter:  62  14:26:32  -14.883198     4.4e-02
iter:  63  14:26:34  -14.883024     1.5e-01
iter:  64  14:26:36  -14.882796     7.9e-01
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iter:  72  14:26:54  -14.883016     6.2e-02
iter:  73  14:26:57  -14.882886     3.6e-01
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iter:  75  14:27:01  -14.883033     5.1e-03
iter:  76  14:27:04  -14.883013     3.3e-02
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iter:  78  14:27:09  -14.882764     4.0e-01
iter:  79  14:27:11  -14.882841     4.3e-02
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iter:  87  14:27:29  -14.882693     3.4e-01
iter:  88  14:27:31  -14.882763     1.3e-01
iter:  89  14:27:33  -14.882844     3.4e-02
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iter:  91  14:27:38  -14.882825     1.2e-01
iter:  92  14:27:41  -14.882475     6.9e-01
iter:  93  14:27:43  -14.882711     6.4e-02
iter:  94  14:27:45  -14.882800     2.5e-02
iter:  95  14:27:48  -14.882798     7.7e-02
iter:  96  14:27:50  -14.882711     1.7e-01
iter:  97  14:27:52  -14.882627     8.7e-02
iter:  98  14:27:54  -14.882705     1.2e-02
iter:  99  14:27:57  -14.882733     2.0e-02
iter: 100  14:27:59  -14.882733     3.3e-02
iter: 101  14:28:01  -14.882684     3.5e-02
iter: 102  14:28:03  -14.882706     9.1e-03
iter: 103  14:28:06  -14.882710     1.8e-02
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iter: 107  14:28:15  -14.882701     1.1e-02
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iter: 109  14:28:19  -14.882584     1.3e-01
iter: 110  14:28:22  -14.882620     1.4e-02
iter: 111  14:28:24  -14.882615     1.4e-02
iter: 112  14:28:27  -14.882564     2.7e-02
iter: 113  14:28:29  -14.882409     2.0e-01
iter: 114  14:28:31  -14.882404     3.9e-02
iter: 115  14:28:34  -14.882364     2.7e-02
iter: 116  14:28:36  -14.882279     6.2e-02
iter: 117  14:28:38  -14.882110     2.0e-01
iter: 118  14:28:40  -14.881784     1.9e-01
iter: 119  14:28:43  -14.881531     1.2e-01
iter: 120  14:28:45  -14.881127     1.7e-01
iter: 121  14:28:47  -14.879586     2.5e+00
iter: 122  14:28:49  -14.879494     7.1e-01
iter: 123  14:28:52  -14.879030     4.4e-01
iter: 124  14:28:54  -14.877745     5.6e-01
iter: 125  14:28:56  -14.873816     8.2e+00
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iter: 127  14:29:01  -14.875644     1.6e+00
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iter: 131  14:29:10  -14.873559     1.8e+00
iter: 132  14:29:13  -14.874074     1.3e+00
iter: 133  14:29:15  -14.872023     5.2e+00
iter: 134  14:29:17  -14.869367     1.2e+01
iter: 135  14:29:19  -14.874192     5.6e-01
iter: 136  14:29:22  -14.874585     5.3e-02
iter: 137  14:29:24  -14.873944     1.4e+00
iter: 138  14:29:26  -14.872707     2.1e+00
iter: 139  14:29:28  -14.871007     6.0e+00
iter: 140  14:29:31  -14.872344     3.6e-01
iter: 141  14:29:33  -14.872875     1.7e-01
iter: 142  14:29:35  -14.870905     2.2e+00
iter: 143  14:29:37  -14.867191     7.8e+00
iter: 144  14:29:40  -14.870656     1.2e+00
iter: 145  14:29:42  -14.871452     9.6e-01
iter: 146  14:29:45  -14.871061     7.9e-01
iter: 147  14:29:47  -14.864372     1.8e+01
iter: 148  14:29:49  -14.870681     5.4e-01
iter: 149  14:29:52  -14.871266     8.3e-02
iter: 150  14:29:54  -14.871142     1.6e-01
iter: 151  14:29:56  -14.870582     2.7e-01
iter: 152  14:29:58  -14.865950     1.3e+01
iter: 153  14:30:01  -14.870086     3.7e-01
iter: 154  14:30:03  -14.870294     3.7e-02
iter: 155  14:30:05  -14.870071     8.3e-02
iter: 156  14:30:07  -14.869954     9.8e-02
iter: 157  14:30:10  -14.866296     9.8e+00
iter: 158  14:30:12  -14.869615     1.2e-01
iter: 159  14:30:14  -14.869687     2.2e-02
iter: 160  14:30:17  -14.869407     3.4e-01
iter: 161  14:30:19  -14.869116     4.1e-01
iter: 162  14:30:21  -14.866980     5.0e+00
iter: 163  14:30:23  -14.868697     2.0e-01
iter: 164  14:30:26  -14.868860     5.0e-02
iter: 165  14:30:28  -14.868681     2.3e-01
iter: 166  14:30:30  -14.868358     3.2e-01
iter: 167  14:30:32  -14.865626     6.5e+00
iter: 168  14:30:35  -14.867733     2.9e-01
iter: 169  14:30:38  -14.867900     5.0e-02
iter: 170  14:30:40  -14.867520     2.7e-01
iter: 171  14:30:42  -14.867166     2.3e-01
iter: 172  14:30:44  -14.860695     1.7e+01
iter: 173  14:30:47  -14.866388     4.3e-01
iter: 174  14:30:49  -14.866621     6.4e-02
iter: 175  14:30:51  -14.866432     2.2e-01
iter: 176  14:30:53  -14.866207     1.4e-01
iter: 177  14:30:56  -14.864617     3.1e+00
iter: 178  14:30:58  -14.865555     1.3e-01
iter: 179  14:31:00  -14.865620     2.5e-02
iter: 180  14:31:02  -14.865371     8.5e-02
iter: 181  14:31:05  -14.865136     4.2e-01
iter: 182  14:31:07  -14.864861     1.9e-01
iter: 183  14:31:09  -14.865019     3.4e-02
iter: 184  14:31:11  -14.865063     3.5e-02
iter: 185  14:31:14  -14.864998     3.8e-02
iter: 186  14:31:16  -14.863952     2.5e+00
iter: 187  14:31:18  -14.864740     1.1e-01
iter: 188  14:31:20  -14.864757     1.3e-02
iter: 189  14:31:23  -14.864612     7.6e-02
iter: 190  14:31:25  -14.864498     8.5e-02
iter: 191  14:31:27  -14.864037     5.6e-01
iter: 192  14:31:30  -14.864268     2.6e-02
iter: 193  14:31:33  -14.864298     1.3e-02
iter: 194  14:31:35  -14.864258     1.6e-02
iter: 195  14:31:37  -14.864161     1.1e-01
iter: 196  14:31:39  -14.864043     2.7e-02
iter: 197  14:31:42  -14.864024     1.4e-02
iter: 198  14:31:44  -14.863916     4.2e-02
iter: 199  14:31:46  -14.863815     1.4e-01
iter: 200  14:31:48  -14.863914     1.2e-02
iter: 201  14:31:51  -14.863926     5.8e-03
iter: 202  14:31:53  -14.863911     1.7e-02
iter: 203  14:31:55  -14.863878     2.1e-02
iter: 204  14:31:57  -14.863738     9.3e-02
iter: 205  14:32:00  -14.863749     1.3e-02
iter: 206  14:32:02  -14.863704     3.5e-02
iter: 207  14:32:04  -14.863613     4.5e-02
iter: 208  14:32:06  -14.863212     6.1e-01
iter: 209  14:32:08  -14.863461     2.0e-02
iter: 210  14:32:11  -14.863476     6.9e-03
iter: 211  14:32:13  -14.863422     2.0e-02
iter: 212  14:32:15  -14.863352     3.7e-02
iter: 213  14:32:17  -14.863155     1.3e-01
iter: 214  14:32:20  -14.863207     1.2e-02
iter: 215  14:32:22  -14.863195     2.3e-02
iter: 216  14:32:24  -14.863096     4.5e-02
iter: 217  14:32:27  -14.862776     2.2e-01
iter: 218  14:32:29  -14.862545     9.7e-02
iter: 219  14:32:31  -14.862487     6.1e-02
iter: 220  14:32:33  -14.862172     1.2e-01
iter: 221  14:32:36  -14.861410     8.9e-01
iter: 222  14:32:38  -14.861337     3.6e-01
iter: 223  14:32:40  -14.860372     2.6e-01
iter: 224  14:32:42  -14.859915     3.9e-01
iter: 225  14:32:45  -14.858422     4.8e-01
iter: 226  14:32:47  -14.856933     2.4e+00
iter: 227  14:32:49  -14.857757     4.6e-01
iter: 228  14:32:52  -14.857717     2.1e-01
iter: 229  14:32:54  -14.857584     2.1e-01
iter: 230  14:32:56  -14.853772     8.5e+00
iter: 231  14:32:59  -14.856504     4.0e-01
iter: 232  14:33:01  -14.856616     8.8e-02
iter: 233  14:33:03  -14.856187     2.3e-01
iter: 234  14:33:05  -14.855876     2.2e-01
iter: 235  14:33:08  -14.853265     5.2e+00
iter: 236  14:33:10  -14.854158     3.8e-01
iter: 237  14:33:12  -14.854158     2.1e-01
iter: 238  14:33:15  -14.853300     7.5e-01
iter: 239  14:33:17  -14.851312     5.3e+00
iter: 240  14:33:20  -14.852935     6.6e-01
iter: 241  14:33:22  -14.853181     9.8e-02
iter: 242  14:33:24  -14.852673     3.0e-01
iter: 243  14:33:26  -14.851993     1.1e+00
iter: 244  14:33:28  -14.850587     2.4e+00
iter: 245  14:33:31  -14.851844     8.5e-02
iter: 246  14:33:34  -14.851957     6.5e-02
iter: 247  14:33:36  -14.851634     5.0e-01
iter: 248  14:33:38  -14.851065     8.0e-01
iter: 249  14:33:40  -14.850567     3.6e-01
iter: 250  14:33:43  -14.850409     1.8e-01
iter: 251  14:33:45  -14.849945     3.8e-01
iter: 252  14:33:47  -14.850137     1.2e-01
iter: 253  14:33:49  -14.850249     7.1e-02
iter: 254  14:33:52  -14.850329     2.5e-02
iter: 255  14:33:54  -14.850386     9.9e-02
iter: 256  14:33:57  -14.850034     8.6e-01
iter: 257  14:33:59  -14.850226     2.0e-01
iter: 258  14:34:01  -14.850264     1.1e-01
iter: 259  14:34:04  -14.850177     2.4e-01
iter: 260  14:34:06  -14.849984     8.4e-01
iter: 261  14:34:08  -14.849732     4.5e-01
iter: 262  14:34:10  -14.849820     1.9e-01
iter: 263  14:34:13  -14.849859     3.1e-01
iter: 264  14:34:15  -14.849930     1.9e-01
iter: 265  14:34:17  -14.848818     3.0e+00
iter: 266  14:34:20  -14.849960     6.3e-02
iter: 267  14:34:22  -14.849998     1.4e-02
iter: 268  14:34:25  -14.849945     6.2e-02
iter: 269  14:34:27  -14.849884     5.8e-02
iter: 270  14:34:29  -14.849297     1.2e+00
iter: 271  14:34:32  -14.849709     1.7e-02
iter: 272  14:34:34  -14.849733     9.0e-03
iter: 273  14:34:36  -14.849668     4.7e-02
iter: 274  14:34:38  -14.849407     6.3e-01
iter: 275  14:34:40  -14.849609     2.7e-02
iter: 276  14:34:43  -14.849621     3.1e-03
iter: 277  14:34:45  -14.849592     2.3e-02
iter: 278  14:34:47  -14.849560     2.1e-02
iter: 279  14:34:49  -14.849261     5.6e-01
iter: 280  14:34:52  -14.849467     1.3e-02
iter: 281  14:34:54  -14.849479     7.0e-03
iter: 282  14:34:56  -14.849445     3.3e-02
iter: 283  14:34:59  -14.849386     6.5e-02
iter: 284  14:35:01  -14.849316     3.1e-02
iter: 285  14:35:03  -14.849338     6.8e-03
iter: 286  14:35:05  -14.849331     6.5e-03
iter: 287  14:35:08  -14.849306     2.5e-02
iter: 288  14:35:10  -14.849230     5.7e-02
iter: 289  14:35:12  -14.849247     1.2e-02
iter: 290  14:35:14  -14.849248     1.1e-02
iter: 291  14:35:17  -14.849230     2.2e-02
iter: 292  14:35:19  -14.849212     1.6e-02
iter: 293  14:35:21  -14.849209     6.3e-03
iter: 294  14:35:24  -14.849193     1.8e-02
iter: 295  14:35:26  -14.849179     2.9e-02
iter: 296  14:35:28  -14.849194     8.5e-03
iter: 297  14:35:31  -14.849193     4.8e-03
iter: 298  14:35:33  -14.849182     9.9e-03
iter: 299  14:35:35  -14.849172     9.9e-03
iter: 300  14:35:37  -14.849045     2.2e-01
iter: 301  14:35:40  -14.849127     2.3e-03
iter: 302  14:35:42  -14.849131     1.4e-03
iter: 303  14:35:44  -14.849113     9.8e-03
iter: 304  14:35:46  -14.849055     1.0e-01
iter: 305  14:35:48  -14.849101     1.6e-03
iter: 306  14:35:51  -14.849100     4.2e-04

Unoccupied orbitals converged after 306 iterations

Converged after 46 iterations.

Dipole moment: (-0.000000, 0.000013, 0.337568) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.739239)
   1 H  ( 0.000000,  0.000000, -0.009962)
   2 H  ( 0.000000,  0.000000, -0.009962)

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

Kinetic:        +17.215541
Potential:      -14.728434
External:        +0.000000
XC:              -8.574501
Entropy (-ST):   +0.000000
Local:           +0.337932
SIC:             +0.000000
--------------------------
Free energy:     -5.749462
Extrapolated:    -5.749462

Spin contamination: 0.010792 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.49857    1.00000    -32.24337    1.00000
    1    -17.96744    1.00000    -18.87825    1.00000
    2    -14.50375    1.00000    -15.42890    1.00000
    3    -11.57306    0.00000    -15.34245    1.00000
    4     -2.09658    0.00000     -3.40688    0.00000
    5     -0.06000    0.00000     -1.82275    1.00000
    6      0.16000    0.00000     -0.61200    0.00000
    7      0.34788    0.00000     -0.52243    0.00000
    8      0.46781    0.00000     -0.27338    0.00000
    9      0.60002    0.00000     -0.12350    0.00000
   10      0.76132    0.00000      0.12282    0.00000
   11      0.78672    0.00000      0.20152    0.00000
   12      0.79271    0.00000      0.22473    0.00000
   13      0.85208    0.00000      0.38871    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.139     0.139   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.787     0.007   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:                                0.054     0.054   0.0% |
 Hartree integrate/restrict:                 0.072     0.072   0.0% |
 Poisson:                                    0.373     0.022   0.0% |
  Communicate from 1D:                       0.051     0.051   0.0% |
  Communicate from 2D:                       0.049     0.049   0.0% |
  Communicate to 1D:                         0.063     0.063   0.0% |
  Communicate to 2D:                         0.061     0.061   0.0% |
  FFT 1D:                                    0.038     0.038   0.0% |
  FFT 2D:                                    0.089     0.089   0.0% |
 XC 3D grid:                                 1.267     1.267   0.1% |
 vbar:                                       0.014     0.014   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1331.177     1.954   0.1% |
 Apply hamiltonian:                          0.250     0.250   0.0% |
 Direct Minimisation step:                1326.019    61.106   4.5% |-|
  Get Search Direction:                    619.596   619.596  46.1% |-----------------|
  Gradient unoccupied orbitals:            172.078    67.326   5.0% |-|
   Apply hamiltonian:                       70.357    70.357   5.2% |-|
   Orthonormalize:                          34.395     0.127   0.0% |
    calc_s_matrix:                           7.448     7.448   0.6% |
    inverse-cholesky:                        3.662     3.662   0.3% |
    projections:                             0.059     0.059   0.0% |
    rotate_psi_s:                           23.099    23.099   1.7% ||
  Inner loop:                              467.752    34.679   2.6% ||
   Energy and gradients:                    83.521     4.353   0.3% |
    Unitary gradients:                       9.617     9.617   0.7% |
    e/g grid calculations:                  69.551     5.166   0.4% |
     Apply hamiltonian:                     64.385    64.385   4.8% |-|
   Unitary matrix:                           0.093     0.093   0.0% |
   Update Kohn-Sham energy:                349.460     0.011   0.0% |
    Density:                                22.045     0.006   0.0% |
     Atomic density matrices:                3.491     3.491   0.3% |
     Mix:                                   13.496    13.496   1.0% |
     Multipole moments:                      0.033     0.033   0.0% |
     Pseudo density:                         5.020     5.015   0.4% |
      Symmetrize density:                    0.005     0.005   0.0% |
    Hamiltonian:                           327.404     0.561   0.0% |
     Atomic:                                 0.054     0.053   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.063     0.063   0.0% |
     Communicate:                           11.078    11.078   0.8% |
     Hartree integrate/restrict:            11.581    11.581   0.9% |
     New Kinetic Energy:                    16.529    16.529   1.2% |
     Poisson:                               54.296     2.360   0.2% |
      Communicate from 1D:                   7.910     7.910   0.6% |
      Communicate from 2D:                   7.640     7.640   0.6% |
      Communicate to 1D:                     9.121     9.121   0.7% |
      Communicate to 2D:                     8.999     8.999   0.7% |
      FFT 1D:                                5.626     5.626   0.4% |
      FFT 2D:                               12.640    12.640   0.9% |
     XC 3D grid:                           231.784   231.784  17.3% |------|
     vbar:                                   1.458     1.458   0.1% |
  Orthonormalize:                            5.487     0.021   0.0% |
   calc_s_matrix:                            1.154     1.154   0.1% |
   inverse-cholesky:                         0.745     0.745   0.1% |
   projections:                              0.010     0.010   0.0% |
   rotate_psi_s:                             3.557     3.557   0.3% |
 Inner loop:                                 2.791     0.443   0.0% |
  Energy and gradients:                      0.463     0.021   0.0% |
   Unitary gradients:                        0.064     0.064   0.0% |
   e/g grid calculations:                    0.378     0.032   0.0% |
    Apply hamiltonian:                       0.346     0.346   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.885     0.000   0.0% |
   Density:                                  0.108     0.000   0.0% |
    Atomic density matrices:                 0.011     0.011   0.0% |
    Mix:                                     0.074     0.074   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.022     0.022   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.777     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:                             0.067     0.067   0.0% |
    Hartree integrate/restrict:              0.066     0.066   0.0% |
    New Kinetic Energy:                      0.099     0.099   0.0% |
    Poisson:                                 0.306     0.017   0.0% |
     Communicate from 1D:                    0.043     0.043   0.0% |
     Communicate from 2D:                    0.048     0.048   0.0% |
     Communicate to 1D:                      0.040     0.040   0.0% |
     Communicate to 2D:                      0.050     0.050   0.0% |
     FFT 1D:                                 0.029     0.029   0.0% |
     FFT 2D:                                 0.079     0.079   0.0% |
    XC 3D grid:                              1.225     1.225   0.1% |
    vbar:                                    0.010     0.010   0.0% |
 Orthonormalize:                             0.163     0.000   0.0% |
  Orthonormalize:                            0.163     0.001   0.0% |
   calc_s_matrix:                            0.027     0.027   0.0% |
   inverse-cholesky:                         0.009     0.009   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.126     0.126   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       9.947     9.947   0.7% |
-------------------------------------------------------------------
Total:                                              1343.051 100.0%

Memory usage: 1.68 GiB
Date: Thu Aug 17 14:35:58 2023
