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

User:   aes38@compute-55
Date:   Wed Aug 16 15:50:30 2023
Arch:   x86_64
Pid:    472947
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: 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: 440.77 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: 1357.99 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 15:58:35    -4.816784  +0.67  -4.63c   -2.0000
iter:   2 16:02:15    -5.303226  -0.09  -4.51c   -2.0000
iter:   3 16:05:24    -5.401914  -0.51  -4.38c   -2.0000
iter:   4 16:09:09    -5.531712  -0.29  -5.45c   -2.0000
iter:   5 16:12:52    -5.607401  +0.53  -5.12c   -2.0000
iter:   6 16:15:59    -5.497484  +1.32  -4.53c   -2.0000
iter:   7 16:19:03    -5.726895  +0.22  -5.12c   -2.0000
iter:   8 16:21:28    -5.734209  +0.18  -4.16c   -2.0000
iter:   9 16:24:12    -5.734402  +0.35  -4.86c   -2.0000
iter:  10 16:26:37    -5.744439  -1.27  -4.68c   -2.0000
iter:  11 16:29:23    -5.742915  +0.03  -4.90c   -2.0000
iter:  12 16:32:05    -5.737379  +0.53  -4.67c   -2.0000
iter:  13 16:34:11    -5.744452  +0.11  -4.83c   -2.0000
iter:  14 16:36:18    -5.748834  -1.45  -4.59c   -2.0000
iter:  15 16:38:06    -5.748964  -1.51  -5.03c   -2.0000
iter:  16 16:40:31    -5.748365c -0.59  -4.67c   -2.0000
iter:  17 16:42:39    -5.748360c -0.58  -4.92c   -2.0000
iter:  18 16:44:29    -5.748126c -0.48  -4.63c   -2.0000
iter:  19 16:46:18    -5.749412c -2.50  -4.76c   -2.0000
iter:  20 16:47:49    -5.749434c -3.10  -4.14c   -2.0000
iter:  21 16:49:37    -5.749434c -2.24  -4.69c   -2.0000
iter:  22 16:51:27    -5.749246c -1.18  -5.08c   -2.0000
iter:  23 16:52:21    -5.749450c -2.69  -4.43c   -2.0000
iter:  24 16:53:16    -5.749458c -3.92  -4.66c   -2.0000
iter:  25 16:54:11    -5.749457c -3.09  -4.20c   -2.0000
iter:  26 16:55:06    -5.749458c -3.08  -4.37c   -2.0000
iter:  27 16:56:55    -5.749436c -2.15  -4.89c   -2.0000
iter:  28 16:57:49    -5.749461c -4.38  -4.58c   -2.0000
iter:  29 16:58:44    -5.749462c -5.03  -5.25c   -2.0000
iter:  30 16:59:38    -5.749461c -3.87  -4.51c   -2.0000
iter:  31 17:00:33    -5.749459c -2.98  -4.72c   -2.0000
iter:  32 17:01:27    -5.749462c -4.41  -5.43c   -2.0000
iter:  33 17:02:22    -5.749462c -5.74  -5.57c   -2.0000
iter:  34 17:03:17    -5.749462c -5.15  -5.24c   -2.0000
iter:  35 17:04:13    -5.749462c -5.26  -5.38c   -2.0000
iter:  36 17:05:09    -5.749462c -4.17  -5.22c   -2.0000
iter:  37 17:06:04    -5.749462c -6.48  -5.73c   -2.0000
iter:  38 17:06:59    -5.749462c -7.19  -6.40c   -2.0000
iter:  39 17:07:53    -5.749462c -6.04  -5.76c   -2.0000
iter:  40 17:08:47    -5.749462c -5.38  -5.84c   -2.0000
iter:  41 17:09:35    -5.749462c -6.87  -5.98c   -2.0000
iter:  42 17:10:24    -5.749462c -7.19  -6.26c   -2.0000
iter:  43 17:11:12    -5.749462c -6.34  -5.97c   -2.0000
iter:  44 17:12:00    -5.749462c -5.05  -5.74c   -2.0000
iter:  45 17:12:48    -5.749462c -6.51  -6.48c   -2.0000
iter:  46 17:13:36    -5.749462c -7.70c -6.53c   -2.0000

Occupied states converged after 182 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:13:56  -14.616973     2.3e+00
iter:   2  17:14:18  -14.739413     5.6e+00
iter:   3  17:14:43  -14.796426     9.1e+00
iter:   4  17:15:08  -14.825493     7.7e+00
iter:   5  17:15:32  -14.822774     2.8e+01
iter:   6  17:15:57  -14.803902     1.7e+01
iter:   7  17:16:22  -14.806412     3.0e+00
iter:   8  17:16:47  -14.812720     2.5e+00
iter:   9  17:17:12  -14.814831     6.2e+01
iter:  10  17:17:36  -14.843633     3.0e+01
iter:  11  17:18:01  -14.877534     9.2e+00
iter:  12  17:18:26  -14.885538     5.6e+00
iter:  13  17:18:51  -14.884638     1.2e+00
iter:  14  17:19:17  -14.885251     4.2e+00
iter:  15  17:19:41  -14.887380     1.2e+00
iter:  16  17:20:07  -14.887937     6.3e-01
iter:  17  17:20:31  -14.887759     4.7e-01
iter:  18  17:20:56  -14.887842     5.7e-01
iter:  19  17:21:21  -14.885680     4.6e+00
iter:  20  17:21:46  -14.882123     9.6e+00
iter:  21  17:22:11  -14.887267     9.2e-01
iter:  22  17:22:36  -14.888720     1.6e-01
iter:  23  17:23:01  -14.889014     1.5e+00
iter:  24  17:23:26  -14.889263     1.6e+00
iter:  25  17:23:51  -14.888828     1.1e+00
iter:  26  17:24:27  -14.889432     1.8e-01
iter:  27  17:25:07  -14.889530     2.3e-01
iter:  28  17:25:31  -14.889272     3.9e-01
iter:  29  17:25:56  -14.888422     2.0e+00
iter:  30  17:26:21  -14.888352     1.7e+00
iter:  31  17:26:46  -14.889106     2.2e-01
iter:  32  17:27:10  -14.889202     8.9e-02
iter:  33  17:27:35  -14.888953     2.4e-01
iter:  34  17:28:00  -14.886668     5.6e+00
iter:  35  17:28:24  -14.887945     1.1e+00
iter:  36  17:28:49  -14.888238     4.1e-01
iter:  37  17:29:14  -14.887769     1.5e+00
iter:  38  17:29:39  -14.885738     8.3e+00
iter:  39  17:30:04  -14.887361     3.0e+00
iter:  40  17:30:29  -14.888041     9.3e-01
iter:  41  17:30:54  -14.888108     1.0e+00
iter:  42  17:31:19  -14.887274     2.2e+00
iter:  43  17:31:44  -14.886689     3.8e+00
iter:  44  17:32:08  -14.888090     7.1e-01
iter:  45  17:32:33  -14.888005     5.1e-01
iter:  46  17:32:58  -14.887993     7.2e-01
iter:  47  17:33:23  -14.886816     3.4e+00
iter:  48  17:33:47  -14.888104     2.7e-01
iter:  49  17:34:12  -14.888318     1.8e-01
iter:  50  17:34:38  -14.888232     4.7e-01
iter:  51  17:35:02  -14.885413     1.0e+01
iter:  52  17:35:26  -14.888570     6.3e-01
iter:  53  17:35:52  -14.888849     7.2e-02
iter:  54  17:36:17  -14.888480     6.4e-01
iter:  55  17:36:42  -14.888214     8.5e-01
iter:  56  17:37:07  -14.885621     8.2e+00
iter:  57  17:37:32  -14.888446     2.2e-01
iter:  58  17:37:57  -14.888662     4.6e-02
iter:  59  17:38:21  -14.888307     6.9e-01
iter:  60  17:38:46  -14.888168     3.0e-01
iter:  61  17:39:10  -14.888275     2.3e-01
iter:  62  17:39:35  -14.887128     3.1e+00
iter:  63  17:40:00  -14.888222     1.6e-01
iter:  64  17:40:24  -14.888318     9.3e-02
iter:  65  17:40:49  -14.888130     6.3e-01
iter:  66  17:41:13  -14.887246     2.7e+00
iter:  67  17:41:37  -14.888204     1.9e-01
iter:  68  17:42:02  -14.888236     7.1e-02
iter:  69  17:42:26  -14.887927     4.6e-01
iter:  70  17:42:51  -14.887249     1.9e+00
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iter:  73  17:44:05  -14.887682     1.1e-01
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iter:  78  17:46:09  -14.887760     7.3e-02
iter:  79  17:46:33  -14.887602     5.3e-01
iter:  80  17:46:58  -14.887810     1.1e-02
iter:  81  17:47:23  -14.887817     5.3e-03
iter:  82  17:47:48  -14.887788     5.0e-02
iter:  83  17:48:13  -14.887770     9.5e-02
iter:  84  17:48:38  -14.887732     2.0e-01
iter:  85  17:49:03  -14.887821     7.2e-03
iter:  86  17:49:28  -14.887818     4.2e-02
iter:  87  17:49:53  -14.887802     4.8e-02
iter:  88  17:50:18  -14.887558     7.2e-01
iter:  89  17:50:43  -14.887823     2.1e-02
iter:  90  17:51:08  -14.887845     6.5e-03
iter:  91  17:51:33  -14.887833     3.2e-02
iter:  92  17:51:58  -14.887715     3.5e-01
iter:  93  17:52:23  -14.887820     6.2e-02
iter:  94  17:52:47  -14.887862     2.4e-02
iter:  95  17:53:12  -14.887861     5.6e-02
iter:  96  17:53:37  -14.887774     3.4e-01
iter:  97  17:54:02  -14.887819     1.4e-01
iter:  98  17:54:27  -14.887891     3.2e-02
iter:  99  17:54:52  -14.887911     5.1e-02
iter: 100  17:55:16  -14.887893     5.2e-02
iter: 101  17:55:41  -14.887518     7.4e-01
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iter: 103  17:56:32  -14.887853     3.8e-02
iter: 104  17:56:56  -14.887846     1.1e-01
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iter: 106  17:57:45  -14.887676     1.1e-01
iter: 107  17:58:10  -14.887688     4.3e-02
iter: 108  17:58:35  -14.887600     2.6e-01
iter: 109  17:58:59  -14.887416     8.4e-01
iter: 110  17:59:24  -14.887758     6.2e-02
iter: 111  17:59:49  -14.887782     4.9e-03
iter: 112  18:00:13  -14.887720     9.2e-02
iter: 113  18:00:38  -14.887702     1.1e-01
iter: 114  18:01:04  -14.887220     1.4e+00
iter: 115  18:01:29  -14.887769     3.3e-02
iter: 116  18:01:53  -14.887803     1.2e-02
iter: 117  18:02:18  -14.887749     1.0e-01
iter: 118  18:02:43  -14.887602     3.3e-01
iter: 119  18:03:07  -14.887644     9.7e-02
iter: 120  18:03:33  -14.887686     2.1e-02
iter: 121  18:03:57  -14.887652     4.0e-02
iter: 122  18:04:22  -14.887443     5.1e-01
iter: 123  18:04:47  -14.887553     1.8e-01
iter: 124  18:05:11  -14.887584     4.2e-02
iter: 125  18:05:36  -14.887585     8.7e-02
iter: 126  18:06:01  -14.887246     9.2e-01
iter: 127  18:06:26  -14.887248     4.3e-01
iter: 128  18:06:51  -14.887330     1.6e-01
iter: 129  18:07:16  -14.887082     2.2e-01
iter: 130  18:07:40  -14.886476     9.9e-01
iter: 131  18:08:05  -14.885365     8.0e-01
iter: 132  18:08:30  -14.882354     3.9e+00
iter: 133  18:08:54  -14.881089     2.0e+00
iter: 134  18:09:19  -14.878418     5.9e+00
iter: 135  18:09:43  -14.881107     1.3e+00
iter: 136  18:10:08  -14.872373     3.0e+01
iter: 137  18:10:33  -14.863088     5.0e+01
iter: 138  18:10:58  -14.883904     1.8e+00
iter: 139  18:11:22  -14.885645     3.6e-01
iter: 140  18:11:47  -14.885175     1.8e+00
iter: 141  18:12:12  -14.869191     4.4e+01
iter: 142  18:12:37  -14.884700     2.2e+00
iter: 143  18:13:01  -14.886088     1.2e-01
iter: 144  18:13:26  -14.886260     3.4e-01
iter: 145  18:13:51  -14.885718     5.4e-01
iter: 146  18:14:15  -14.877216     2.2e+01
iter: 147  18:14:40  -14.884934     1.6e+00
iter: 148  18:15:06  -14.885829     5.0e-01
iter: 149  18:15:30  -14.884071     1.3e+00
iter: 150  18:15:54  -14.881649     5.9e+00
iter: 151  18:16:20  -14.882022     6.2e+00
iter: 152  18:16:44  -14.860690     6.4e+01
iter: 153  18:17:09  -14.885416     6.7e-01
iter: 154  18:17:34  -14.885851     6.9e-02
iter: 155  18:17:58  -14.885699     1.1e+00
iter: 156  18:18:23  -14.882868     9.2e+00
iter: 157  18:18:48  -14.885328     2.0e+00
iter: 158  18:19:13  -14.885910     9.0e-01
iter: 159  18:19:37  -14.885765     1.6e+00
iter: 160  18:20:02  -14.867288     4.8e+01
iter: 161  18:20:27  -14.886150     6.8e-01
iter: 162  18:20:52  -14.886418     1.1e-01
iter: 163  18:21:16  -14.886237     4.8e-01
iter: 164  18:21:41  -14.885923     1.3e+00
iter: 165  18:22:06  -14.886053     8.5e-01
iter: 166  18:22:30  -14.885796     1.9e+00
iter: 167  18:22:55  -14.885998     1.3e+00
iter: 168  18:23:20  -14.885413     2.5e+00
iter: 169  18:23:45  -14.886390     7.0e-02
iter: 170  18:24:10  -14.886419     1.9e-01
iter: 171  18:24:34  -14.886388     2.9e-01
iter: 172  18:24:59  -14.877983     2.5e+01
iter: 173  18:25:24  -14.886115     9.3e-01
iter: 174  18:25:49  -14.886464     2.8e-02
iter: 175  18:26:14  -14.885897     1.6e+00
iter: 176  18:26:38  -14.885684     2.1e+00
iter: 177  18:27:03  -14.885042     4.2e+00
iter: 178  18:27:27  -14.886161     1.8e-01
iter: 179  18:27:53  -14.886296     7.5e-02
iter: 180  18:28:18  -14.885103     3.6e+00
iter: 181  18:28:43  -14.885398     2.7e+00
iter: 182  18:29:07  -14.886254     3.4e-01
iter: 183  18:29:32  -14.886283     2.8e-01
iter: 184  18:29:56  -14.886015     1.1e+00
iter: 185  18:30:21  -14.885590     2.2e+00
iter: 186  18:30:46  -14.886311     9.3e-02
iter: 187  18:31:10  -14.886287     1.4e-01
iter: 188  18:31:35  -14.885923     1.2e+00
iter: 189  18:32:00  -14.885591     2.0e+00
iter: 190  18:32:24  -14.886283     1.5e-01
iter: 191  18:32:50  -14.886313     1.2e-01
iter: 192  18:33:14  -14.886292     2.1e-01
iter: 193  18:33:39  -14.883494     8.2e+00
iter: 194  18:34:04  -14.886336     1.3e-01
iter: 195  18:34:29  -14.886393     2.8e-03
iter: 196  18:34:54  -14.886278     2.8e-01
iter: 197  18:35:19  -14.886268     3.2e-01
iter: 198  18:35:44  -14.884498     5.7e+00
iter: 199  18:36:08  -14.886401     1.7e-02
iter: 200  18:36:33  -14.886408     9.0e-03
iter: 201  18:36:58  -14.886350     1.6e-01
iter: 202  18:37:23  -14.886375     7.7e-02
iter: 203  18:37:48  -14.886377     4.8e-02
iter: 204  18:38:13  -14.886399     7.0e-03
iter: 205  18:38:38  -14.886355     1.1e-01
iter: 206  18:39:02  -14.886377     7.4e-02
iter: 207  18:39:28  -14.886403     3.4e-02
iter: 208  18:39:53  -14.886380     7.2e-02
iter: 209  18:40:18  -14.886369     8.2e-02
iter: 210  18:40:43  -14.886390     5.2e-02
iter: 211  18:41:07  -14.886061     9.6e-01
iter: 212  18:41:32  -14.886378     6.2e-02
iter: 213  18:41:58  -14.886413     1.0e-02
iter: 214  18:42:22  -14.886424     1.9e-02
iter: 215  18:42:47  -14.886416     2.7e-02
iter: 216  18:43:12  -14.886423     1.3e-02
iter: 217  18:43:36  -14.886430     4.0e-03
iter: 218  18:44:02  -14.886425     3.0e-02
iter: 219  18:44:26  -14.885140     3.9e+00
iter: 220  18:44:51  -14.886424     6.1e-02
iter: 221  18:45:16  -14.886447     1.3e-03
iter: 222  18:45:41  -14.886374     2.4e-01
iter: 223  18:46:06  -14.886320     3.9e-01
iter: 224  18:46:31  -14.886296     4.0e-01
iter: 225  18:46:56  -14.885337     3.1e+00
iter: 226  18:47:20  -14.886390     3.9e-02
iter: 227  18:47:45  -14.886403     3.9e-03
iter: 228  18:48:10  -14.886362     5.5e-02
iter: 229  18:48:35  -14.885814     1.6e+00
iter: 230  18:49:00  -14.885923     1.1e+00
iter: 231  18:49:25  -14.883762     7.3e+00
iter: 232  18:49:50  -14.885287     1.8e+00
iter: 233  18:50:14  -14.885756     7.9e-01
iter: 234  18:50:39  -14.886050     3.9e-02
iter: 235  18:51:03  -14.885970     2.2e-01
iter: 236  18:51:28  -14.879467     1.9e+01
iter: 237  18:51:53  -14.880655     1.4e+01
iter: 238  18:52:18  -14.883608     2.1e+00
iter: 239  18:52:42  -14.883993     1.5e+00
iter: 240  18:53:07  -14.882838     6.7e+00
iter: 241  18:53:32  -14.881138     1.1e+01
iter: 242  18:53:57  -14.883632     3.6e+00
iter: 243  18:54:22  -14.884233     2.0e+00
iter: 244  18:54:47  -14.884375     1.4e+00
iter: 245  18:55:12  -14.863592     6.4e+01
iter: 246  18:55:37  -14.881248     9.8e+00
iter: 247  18:56:02  -14.884366     8.3e-02
iter: 248  18:56:27  -14.883170     2.8e+00
iter: 249  18:56:51  -14.883005     2.9e+00
iter: 250  18:57:16  -14.796336     2.5e+02
iter: 251  18:57:41  -14.882235     5.1e+00
iter: 252  18:58:06  -14.884156     1.6e-01
iter: 253  18:58:30  -14.884126     9.4e-01
iter: 254  18:58:55  -14.884245     3.2e-01
iter: 255  18:59:19  -14.858917     7.5e+01
iter: 256  18:59:44  -14.883870     1.2e+00
iter: 257  19:00:09  -14.884274     1.4e-01
iter: 258  19:00:34  -14.883843     1.3e+00
iter: 259  19:00:59  -14.883943     1.1e+00
iter: 260  19:01:24  -14.882670     2.8e+00
iter: 261  19:01:49  -14.884238     4.8e-02
iter: 262  19:02:14  -14.884278     8.5e-03
iter: 263  19:02:38  -14.884245     1.3e-01
iter: 264  19:03:04  -14.881999     6.9e+00
iter: 265  19:03:29  -14.883999     7.5e-01
iter: 266  19:03:54  -14.884146     3.6e-01
iter: 267  19:04:18  -14.883829     1.3e+00
iter: 268  19:04:43  -14.883960     9.3e-01
iter: 269  19:05:08  -14.884113     1.9e-01
iter: 270  19:05:33  -14.884236     5.3e-02
iter: 271  19:05:58  -14.884292     2.6e-02
iter: 272  19:06:23  -14.884221     2.6e-01
iter: 273  19:06:48  -14.881747     7.6e+00
iter: 274  19:07:13  -14.884227     1.0e-01
iter: 275  19:07:38  -14.884254     2.4e-03
iter: 276  19:08:02  -14.884127     2.6e-01
iter: 277  19:08:28  -14.884168     8.2e-02
iter: 278  19:08:52  -14.883491     1.9e+00
iter: 279  19:09:17  -14.884156     6.7e-03
iter: 280  19:09:42  -14.884161     3.6e-03
iter: 281  19:10:06  -14.884115     1.2e-01
iter: 282  19:10:31  -14.884134     5.4e-02
iter: 283  19:10:56  -14.882414     5.1e+00
iter: 284  19:11:21  -14.884115     7.0e-02
iter: 285  19:11:46  -14.884139     1.4e-03
iter: 286  19:12:11  -14.884058     2.1e-01
iter: 287  19:12:36  -14.884069     1.5e-01
iter: 288  19:13:01  -14.884026     1.8e-01
iter: 289  19:13:26  -14.884096     5.3e-03
iter: 290  19:13:51  -14.884096     3.5e-03
iter: 291  19:14:15  -14.884092     3.1e-03
iter: 292  19:14:40  -14.884095     1.3e-02
iter: 293  19:15:05  -14.884055     1.4e-01
iter: 294  19:15:29  -14.884102     2.2e-03
iter: 295  19:15:54  -14.884102     1.3e-03
iter: 296  19:16:19  -14.884097     1.2e-02
iter: 297  19:16:43  -14.884097     1.9e-02
iter: 298  19:17:09  -14.884085     4.5e-02
iter: 299  19:17:33  -14.884103     1.1e-03
iter: 300  19:17:58  -14.884103     3.3e-04

Unoccupied orbitals converged after 300 iterations

Converged after 46 iterations.

Dipole moment: (0.000000, -0.000057, 0.337567) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.739240)
   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:        +17.215553
Potential:      -14.728447
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     -0.05999    0.00000     -1.82275    1.00000
    6      0.16009    0.00000     -0.61199    0.00000
    7      0.34794    0.00000     -0.52244    0.00000
    8      0.46786    0.00000     -0.27337    0.00000
    9      0.60006    0.00000     -0.12350    0.00000
   10      0.76136    0.00000      0.12282    0.00000
   11      0.78672    0.00000      0.20152    0.00000
   12      0.79272    0.00000      0.22473    0.00000
   13      0.85206    0.00000      0.38866    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.375     0.375   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.577     0.008   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:                                0.117     0.117   0.0% |
 Hartree integrate/restrict:                 0.220     0.220   0.0% |
 Poisson:                                    0.894     0.036   0.0% |
  Communicate from 1D:                       0.162     0.162   0.0% |
  Communicate from 2D:                       0.208     0.208   0.0% |
  Communicate to 1D:                         0.159     0.159   0.0% |
  Communicate to 2D:                         0.092     0.092   0.0% |
  FFT 1D:                                    0.042     0.042   0.0% |
  FFT 2D:                                    0.194     0.194   0.0% |
 XC 3D grid:                                 3.321     3.321   0.0% |
 vbar:                                       0.017     0.017   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               12439.837    10.749   0.1% |
 Apply hamiltonian:                          3.238     3.238   0.0% |
 Direct Minimisation step:               12408.260   580.638   4.7% |-|
  Get Search Direction:                   7109.991  7109.991  57.0% |----------------------|
  Gradient unoccupied orbitals:           1302.074   418.562   3.4% ||
   Apply hamiltonian:                      709.391   709.391   5.7% |-|
   Orthonormalize:                         174.120     0.228   0.0% |
    calc_s_matrix:                          40.779    40.779   0.3% |
    inverse-cholesky:                       44.100    44.100   0.4% |
    projections:                             0.850     0.850   0.0% |
    rotate_psi_s:                           88.163    88.163   0.7% |
  Inner loop:                             3384.607   174.651   1.4% ||
   Energy and gradients:                   777.640    27.346   0.2% |
    Unitary gradients:                      59.879    59.879   0.5% |
    e/g grid calculations:                 690.415    32.057   0.3% |
     Apply hamiltonian:                    658.358   658.358   5.3% |-|
   Unitary matrix:                           0.193     0.193   0.0% |
   Update Kohn-Sham energy:               2432.122     0.493   0.0% |
    Density:                               161.767     0.007   0.0% |
     Atomic density matrices:               22.550    22.550   0.2% |
     Mix:                                  112.017   112.017   0.9% |
     Multipole moments:                      5.606     5.606   0.0% |
     Pseudo density:                        21.588    21.584   0.2% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                          2269.862     1.838   0.0% |
     Atomic:                                 0.111     0.090   0.0% |
      XC Correction:                         0.022     0.022   0.0% |
     Calculate atomic Hamiltonians:          0.231     0.231   0.0% |
     Communicate:                           55.149    55.149   0.4% |
     Hartree integrate/restrict:            70.428    70.428   0.6% |
     New Kinetic Energy:                   193.406   193.406   1.5% ||
     Poisson:                              339.798    13.984   0.1% |
      Communicate from 1D:                  53.391    53.391   0.4% |
      Communicate from 2D:                  51.747    51.747   0.4% |
      Communicate to 1D:                    49.708    49.708   0.4% |
      Communicate to 2D:                    54.907    54.907   0.4% |
      FFT 1D:                               33.571    33.571   0.3% |
      FFT 2D:                               82.490    82.490   0.7% |
     XC 3D grid:                          1602.346  1602.346  12.8% |----|
     vbar:                                   6.555     6.555   0.1% |
  Orthonormalize:                           30.950     0.017   0.0% |
   calc_s_matrix:                            6.969     6.969   0.1% |
   inverse-cholesky:                         8.452     8.452   0.1% |
   projections:                              0.131     0.131   0.0% |
   rotate_psi_s:                            15.382    15.382   0.1% |
 Inner loop:                                17.235     1.627   0.0% |
  Energy and gradients:                      3.801     0.135   0.0% |
   Unitary gradients:                        0.244     0.244   0.0% |
   e/g grid calculations:                    3.422     0.136   0.0% |
    Apply hamiltonian:                       3.286     3.286   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                  11.806     0.001   0.0% |
   Density:                                  0.869     0.000   0.0% |
    Atomic density matrices:                 0.145     0.145   0.0% |
    Mix:                                     0.609     0.609   0.0% |
    Multipole moments:                       0.032     0.032   0.0% |
    Pseudo density:                          0.083     0.083   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             10.937     0.024   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:                             0.260     0.260   0.0% |
    Hartree integrate/restrict:              0.392     0.392   0.0% |
    New Kinetic Energy:                      0.984     0.984   0.0% |
    Poisson:                                 1.624     0.060   0.0% |
     Communicate from 1D:                    0.234     0.234   0.0% |
     Communicate from 2D:                    0.232     0.232   0.0% |
     Communicate to 1D:                      0.233     0.233   0.0% |
     Communicate to 2D:                      0.273     0.273   0.0% |
     FFT 1D:                                 0.161     0.161   0.0% |
     FFT 2D:                                 0.431     0.431   0.0% |
    XC 3D grid:                              7.618     7.618   0.1% |
    vbar:                                    0.035     0.035   0.0% |
 Orthonormalize:                             0.355     0.000   0.0% |
  Orthonormalize:                            0.355     0.000   0.0% |
   calc_s_matrix:                            0.103     0.103   0.0% |
   inverse-cholesky:                         0.060     0.060   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.191     0.191   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      34.341    34.341   0.3% |
-------------------------------------------------------------------
Total:                                             12479.132 100.0%

Memory usage: 4.11 GiB
Date: Wed Aug 16 19:18:29 2023
