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

User:   aes38@compute-57
Date:   Thu Aug 17 14:13:39 2023
Arch:   x86_64
Pid:    615187
CWD:    /users/home/aes38/Rydberg/new/water/complex/startfd/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: 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: 325.53 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: 405.70 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 14:16:06    -6.816974  +0.65  -5.42c   -2.0000
iter:   2 14:17:04    -7.244109  -0.10  -4.95c   -2.0000
iter:   3 14:17:56    -7.311506  -0.63  -4.93c   -2.0000
iter:   4 14:18:48    -7.364981  -0.76  -5.14c   -2.0000
iter:   5 14:19:41    -7.350552  +0.45  -5.25c   -2.0000
iter:   6 14:20:27    -7.397857  +0.06  -4.73c   -2.0000
iter:   7 14:21:13    -7.404649  -0.53  -5.06c   -2.0000
iter:   8 14:21:57    -7.403316  +0.00  -5.16c   -2.0000
iter:   9 14:22:36    -7.406236c -2.21  -4.85c   -2.0000
iter:  10 14:23:16    -7.406253c -1.61  -4.85c   -2.0000
iter:  11 14:23:55    -7.406140c -0.99  -4.63c   -2.0000
iter:  12 14:24:32    -7.403873c -0.04  -4.78c   -2.0000
iter:  13 14:25:11    -7.406422c -1.98  -5.12c   -2.0000
iter:  14 14:25:37    -7.406455c -2.94  -4.26c   -2.0000
iter:  15 14:26:14    -7.406456c -2.19  -5.10c   -2.0000
iter:  16 14:26:40    -7.406414c -1.67  -3.97    -2.0000
iter:  17 14:27:06    -7.406474c -3.37  -4.54c   -2.0000
iter:  18 14:27:32    -7.406476c -4.69  -4.99c   -2.0000
iter:  19 14:27:57    -7.406476c -3.84  -4.77c   -2.0000
iter:  20 14:28:23    -7.406476c -3.68  -4.72c   -2.0000
iter:  21 14:28:50    -7.406473c -2.94  -4.67c   -2.0000
iter:  22 14:29:15    -7.406476c -5.21  -4.95c   -2.0000
iter:  23 14:29:42    -7.406476c -6.17  -5.84c   -2.0000
iter:  24 14:30:07    -7.406476c -5.28  -5.21c   -2.0000
iter:  25 14:30:32    -7.406476c -4.17  -5.35c   -2.0000
iter:  26 14:30:58    -7.406476c -5.34  -5.77c   -2.0000
iter:  27 14:31:24    -7.406476c -6.85  -5.95c   -2.0000
iter:  28 14:31:50    -7.406476c -5.54  -5.64c   -2.0000
iter:  29 14:32:15    -7.406476c -5.50  -5.68c   -2.0000
iter:  30 14:32:40    -7.406476c -4.42  -5.46c   -2.0000
iter:  31 14:33:04    -7.406476c -6.83  -5.80c   -2.0000
iter:  32 14:33:30    -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  14:33:39  -11.261954     1.3e+00
iter:   2  14:33:52  -11.311260     3.3e+00
iter:   3  14:34:06  -11.318698     7.1e+00
iter:   4  14:34:19  -11.328324     4.9e+00
iter:   5  14:34:32  -11.278207     1.6e+02
iter:   6  14:34:46  -11.306785     5.9e+01
iter:   7  14:34:59  -11.340987     2.9e+01
iter:   8  14:35:13  -11.337721     7.8e+01
iter:   9  14:35:27  -11.380497     2.6e+01
iter:  10  14:35:40  -11.400433     2.6e+01
iter:  11  14:35:53  -11.430254     4.8e+00
iter:  12  14:36:07  -11.439131     3.0e+01
iter:  13  14:36:20  -11.438174     4.3e+01
iter:  14  14:36:34  -11.453350     2.4e+00
iter:  15  14:36:47  -11.454467     4.3e-01
iter:  16  14:37:00  -11.456057     2.4e+00
iter:  17  14:37:14  -11.455516     2.0e+01
iter:  18  14:37:27  -11.464985     2.1e+00
iter:  19  14:37:40  -11.468909     6.3e-01
iter:  20  14:37:54  -11.470445     2.7e+00
iter:  21  14:38:07  -11.446212     6.9e+01
iter:  22  14:38:21  -11.470999     2.1e+00
iter:  23  14:38:36  -11.471770     1.0e-01
iter:  24  14:38:48  -11.470667     1.2e+00
iter:  25  14:39:02  -11.469769     1.2e+00
iter:  26  14:39:15  -11.447153     5.6e+01
iter:  27  14:39:29  -11.468388     3.9e-01
iter:  28  14:39:42  -11.468470     7.6e-02
iter:  29  14:39:56  -11.467721     1.2e-01
iter:  30  14:40:09  -11.467418     3.9e-01
iter:  31  14:40:23  -11.467343     7.1e-02
iter:  32  14:40:36  -11.467400     1.9e-01
iter:  33  14:40:49  -11.467654     1.1e-01
iter:  34  14:41:02  -11.468052     8.3e-01
iter:  35  14:41:15  -11.468913     1.1e-01
iter:  36  14:41:28  -11.469161     1.2e-01
iter:  37  14:41:42  -11.469257     2.0e-01
iter:  38  14:41:55  -11.469263     3.1e-02
iter:  39  14:42:09  -11.469070     6.6e-02
iter:  40  14:42:23  -11.468761     3.7e-01
iter:  41  14:42:36  -11.468880     2.0e-02
iter:  42  14:42:49  -11.468822     1.9e-02
iter:  43  14:43:04  -11.468618     9.3e-02
iter:  44  14:43:16  -11.468356     1.4e-01
iter:  45  14:43:30  -11.467254     1.4e+00
iter:  46  14:43:44  -11.467782     3.8e-02
iter:  47  14:43:58  -11.467776     3.3e-02
iter:  48  14:44:12  -11.467428     3.4e-01
iter:  49  14:44:26  -11.467157     4.1e-01
iter:  50  14:44:39  -11.465632     5.2e+00
iter:  51  14:44:54  -11.467277     1.7e-01
iter:  52  14:45:07  -11.467472     1.6e-02
iter:  53  14:45:20  -11.467793     2.0e-01
iter:  54  14:45:34  -11.468146     2.1e-01
iter:  55  14:45:48  -11.467534     4.1e+00
iter:  56  14:46:02  -11.468688     2.1e-02
iter:  57  14:46:16  -11.468706     5.5e-03
iter:  58  14:46:30  -11.468853     2.6e-02
iter:  59  14:46:44  -11.468858     2.0e-01
iter:  60  14:46:58  -11.468949     3.0e-02
iter:  61  14:47:11  -11.468980     1.0e-02
iter:  62  14:47:24  -11.468982     2.3e-02
iter:  63  14:47:37  -11.468902     1.3e-01
iter:  64  14:47:51  -11.468859     5.1e-02
iter:  65  14:48:05  -11.468864     3.0e-03
iter:  66  14:48:19  -11.468832     4.9e-03
iter:  67  14:48:31  -11.468752     1.4e-02
iter:  68  14:48:44  -11.468581     1.2e-01
iter:  69  14:48:58  -11.468641     4.2e-03
iter:  70  14:49:11  -11.468646     1.6e-03
iter:  71  14:49:25  -11.468629     9.6e-03
iter:  72  14:49:39  -11.468633     2.4e-02
iter:  73  14:49:53  -11.468661     2.4e-02
iter:  74  14:50:06  -11.468697     1.1e-03
iter:  75  14:50:20  -11.468749     4.8e-03
iter:  76  14:50:34  -11.468809     4.1e-03
iter:  77  14:50:47  -11.468916     4.9e-02
iter:  78  14:51:00  -11.468921     1.3e-03
iter:  79  14:51:14  -11.468921     6.8e-04
iter:  80  14:51:27  -11.468945     2.5e-03
iter:  81  14:51:41  -11.468960     2.6e-02
iter:  82  14:51:55  -11.468979     3.2e-03
iter:  83  14:52:08  -11.468987     1.8e-03
iter:  84  14:52:21  -11.468986     5.2e-03
iter:  85  14:52:35  -11.468954     1.7e-02
iter:  86  14:52:49  -11.468902     6.5e-03
iter:  87  14:53:03  -11.468857     2.1e-03
iter:  88  14:53:17  -11.468710     6.5e-03
iter:  89  14:53:32  -11.468470     9.4e-02
iter:  90  14:53:45  -11.468254     3.2e-02
iter:  91  14:53:58  -11.467944     1.8e-02
iter:  92  14:54:12  -11.467337     8.4e-02
iter:  93  14:54:26  -11.465996     4.0e-01
iter:  94  14:54:39  -11.462545     1.0e+00
iter:  95  14:54:53  -11.458899     1.4e+00
iter:  96  14:55:06  -11.455312     2.0e+00
iter:  97  14:55:20  -11.453792     7.4e-01
iter:  98  14:55:32  -11.452714     8.2e+00
iter:  99  14:55:46  -11.457823     2.3e+00
iter: 100  14:56:00  -11.464312     5.9e+00
iter: 101  14:56:13  -11.467784     1.3e+00
iter: 102  14:56:27  -11.466602     7.3e+00
iter: 103  14:56:41  -11.470091     8.2e-01
iter: 104  14:56:54  -11.471920     1.4e+00
iter: 105  14:57:07  -11.468525     9.8e+00
iter: 106  14:57:21  -11.471056     7.8e-01
iter: 107  14:57:34  -11.470968     5.4e-01
iter: 108  14:57:47  -11.469182     1.8e+00
iter: 109  14:58:01  -11.467371     3.4e+00
iter: 110  14:58:15  -11.445391     5.0e+01
iter: 111  14:58:28  -11.460593     1.6e+00
iter: 112  14:58:42  -11.462628     4.1e+00
iter: 113  14:58:56  -11.463626     4.1e+00
iter: 114  14:59:09  -11.455579     3.0e+01
iter: 115  14:59:23  -11.466135     1.4e+00
iter: 116  14:59:36  -11.467662     1.1e+00
iter: 117  14:59:50  -11.468923     9.9e-01
iter: 118  15:00:02  -11.466142     2.0e+01
iter: 119  15:00:16  -11.474258     7.3e-01
iter: 120  15:00:30  -11.474828     4.2e-01
iter: 121  15:00:44  -11.475099     7.1e-01
iter: 122  15:00:57  -11.474511     4.7e+00
iter: 123  15:01:12  -11.476378     4.6e-01
iter: 124  15:01:26  -11.476735     1.6e-01
iter: 125  15:01:39  -11.476664     3.2e-01
iter: 126  15:01:53  -11.474936     4.6e+00
iter: 127  15:02:07  -11.476156     4.5e-01
iter: 128  15:02:21  -11.476114     9.8e-02
iter: 129  15:02:36  -11.475503     1.9e-01
iter: 130  15:02:50  -11.473816     2.4e+00
iter: 131  15:03:04  -11.473705     2.5e-01
iter: 132  15:03:17  -11.473672     1.3e-01
iter: 133  15:03:30  -11.473396     2.3e-01
iter: 134  15:03:44  -11.472764     1.8e+00
iter: 135  15:03:58  -11.473488     2.3e-01
iter: 136  15:04:12  -11.473978     1.1e-01
iter: 137  15:04:26  -11.474431     1.9e-01
iter: 138  15:04:39  -11.474138     4.1e+00
iter: 139  15:04:52  -11.475483     1.3e-01
iter: 140  15:05:06  -11.475615     2.8e-02
iter: 141  15:05:20  -11.475864     1.8e-01
iter: 142  15:05:34  -11.476182     2.1e-01
iter: 143  15:05:48  -11.475728     2.2e+00
iter: 144  15:06:01  -11.476455     6.1e-02
iter: 145  15:06:15  -11.476453     4.2e-02
iter: 146  15:06:27  -11.476304     2.2e-01
iter: 147  15:06:41  -11.476089     4.5e-01
iter: 148  15:06:55  -11.475840     3.5e-01
iter: 149  15:07:09  -11.475982     3.8e-02
iter: 150  15:07:20  -11.475931     1.0e-01
iter: 151  15:07:34  -11.475779     1.0e-01
iter: 152  15:07:48  -11.475211     1.0e+00
iter: 153  15:08:01  -11.475551     3.2e-02
iter: 154  15:08:15  -11.475576     8.3e-03
iter: 155  15:08:29  -11.475547     3.3e-02
iter: 156  15:08:43  -11.475494     2.1e-01
iter: 157  15:08:57  -11.475565     2.7e-02
iter: 158  15:09:11  -11.475607     1.2e-02
iter: 159  15:09:25  -11.475648     2.3e-02
iter: 160  15:09:39  -11.475664     3.1e-01
iter: 161  15:09:52  -11.475774     2.4e-02
iter: 162  15:10:06  -11.475802     5.9e-03
iter: 163  15:10:20  -11.475834     1.3e-02
iter: 164  15:10:33  -11.475863     3.6e-02
iter: 165  15:10:47  -11.475858     1.1e-01
iter: 166  15:11:01  -11.475893     7.7e-03
iter: 167  15:11:15  -11.475889     1.6e-02
iter: 168  15:11:29  -11.475869     3.6e-02
iter: 169  15:11:43  -11.475804     1.1e-01
iter: 170  15:11:57  -11.475810     1.4e-02
iter: 171  15:12:10  -11.475792     1.0e-02
iter: 172  15:12:24  -11.475734     6.3e-02
iter: 173  15:12:38  -11.475635     1.8e-01
iter: 174  15:12:52  -11.475618     5.9e-02
iter: 175  15:13:05  -11.475465     2.1e-01
iter: 176  15:13:18  -11.475444     8.9e-02
iter: 177  15:13:31  -11.475314     3.0e-01
iter: 178  15:13:45  -11.474906     1.0e+00
iter: 179  15:13:58  -11.475269     1.4e-01
iter: 180  15:14:12  -11.475364     1.3e-01
iter: 181  15:14:26  -11.475213     4.4e-01
iter: 182  15:14:39  -11.474360     2.4e+00
iter: 183  15:14:53  -11.472939     5.1e+00
iter: 184  15:15:07  -11.473485     4.1e+00
iter: 185  15:15:21  -11.474383     4.4e+00
iter: 186  15:15:35  -11.472062     1.1e+01
iter: 187  15:15:48  -11.473978     4.9e+00
iter: 188  15:16:03  -11.475701     4.8e-01
iter: 189  15:16:17  -11.468878     2.1e+01
iter: 190  15:16:30  -11.474193     3.9e+00
iter: 191  15:16:43  -11.474360     4.5e+00
iter: 192  15:16:57  -11.470412     1.7e+01
iter: 193  15:17:11  -11.476088     6.8e-01
iter: 194  15:17:25  -11.476034     1.5e+00
iter: 195  15:17:38  -11.467858     2.5e+01
iter: 196  15:17:51  -11.474743     1.5e+00
iter: 197  15:18:06  -11.474974     1.2e+00
iter: 198  15:18:19  -11.474614     3.0e+00
iter: 199  15:18:33  -11.455860     5.7e+01
iter: 200  15:18:47  -11.475466     2.3e-01
iter: 201  15:19:01  -11.475734     6.3e-02
iter: 202  15:19:15  -11.475830     3.7e-01
iter: 203  15:19:28  -11.463546     3.8e+01
iter: 204  15:19:42  -11.475659     7.2e-01
iter: 205  15:19:55  -11.475885     2.3e-01
iter: 206  15:20:08  -11.474619     4.2e+00
iter: 207  15:20:21  -11.474781     3.1e+00
iter: 208  15:20:35  -11.471854     1.0e+01
iter: 209  15:20:48  -11.475421     1.7e-01
iter: 210  15:21:01  -11.475536     5.4e-02
iter: 211  15:21:15  -11.475393     3.0e-01
iter: 212  15:21:28  -11.475124     3.4e-01
iter: 213  15:21:41  -11.472830     6.1e+00
iter: 214  15:21:55  -11.474637     4.1e-01
iter: 215  15:22:10  -11.474773     1.3e-01
iter: 216  15:22:23  -11.474311     5.2e-01
iter: 217  15:22:37  -11.473613     1.7e+00
iter: 218  15:22:51  -11.473571     8.3e-01
iter: 219  15:23:04  -11.474050     4.0e-02
iter: 220  15:23:18  -11.474111     2.4e-02
iter: 221  15:23:32  -11.473970     2.4e-01
iter: 222  15:23:45  -11.473294     1.5e+00
iter: 223  15:23:59  -11.473462     4.1e-01
iter: 224  15:24:13  -11.473281     9.1e-02
iter: 225  15:24:27  -11.472973     3.6e-01
iter: 226  15:24:40  -11.471961     1.6e+00
iter: 227  15:24:54  -11.472688     2.8e-02
iter: 228  15:25:08  -11.472812     3.7e-02
iter: 229  15:25:21  -11.472850     2.1e-01
iter: 230  15:25:35  -11.471973     2.8e+00
iter: 231  15:25:48  -11.472853     8.4e-02
iter: 232  15:26:01  -11.472859     7.1e-03
iter: 233  15:26:15  -11.472684     2.5e-01
iter: 234  15:26:28  -11.472555     2.4e-01
iter: 235  15:26:42  -11.470580     5.4e+00
iter: 236  15:26:56  -11.471549     1.5e+00
iter: 237  15:27:09  -11.472130     3.2e-02
iter: 238  15:27:23  -11.472117     9.6e-02
iter: 239  15:27:36  -11.471836     6.1e-01
iter: 240  15:27:49  -11.471455     9.9e-01
iter: 241  15:28:02  -11.471503     1.3e-01
iter: 242  15:28:17  -11.471329     4.2e-02
iter: 243  15:28:31  -11.470879     1.0e+00
iter: 244  15:28:45  -11.471266     4.4e-02
iter: 245  15:28:57  -11.471313     6.8e-02
iter: 246  15:29:11  -11.471385     3.1e-02
iter: 247  15:29:26  -11.471324     6.3e-01
iter: 248  15:29:39  -11.471531     6.0e-02
iter: 249  15:29:52  -11.471542     5.3e-02
iter: 250  15:30:06  -11.471515     1.6e-01
iter: 251  15:30:19  -11.471483     3.7e-01
iter: 252  15:30:33  -11.471332     9.6e-01
iter: 253  15:30:47  -11.471683     3.3e-02
iter: 254  15:31:00  -11.471697     3.2e-02
iter: 255  15:31:13  -11.471645     1.2e-01
iter: 256  15:31:26  -11.471003     1.9e+00
iter: 257  15:31:36  -11.471607     5.3e-02
iter: 258  15:31:45  -11.471624     1.7e-02
iter: 259  15:31:55  -11.471590     8.1e-02
iter: 260  15:32:05  -11.471502     2.5e-01
iter: 261  15:32:15  -11.471535     7.2e-02
iter: 262  15:32:24  -11.471550     2.1e-02
iter: 263  15:32:34  -11.471528     9.3e-02
iter: 264  15:32:44  -11.471428     4.1e-01
iter: 265  15:32:54  -11.471539     1.1e-01
iter: 266  15:33:04  -11.471581     1.3e-02
iter: 267  15:33:14  -11.471590     9.7e-03
iter: 268  15:33:23  -11.471380     6.6e-01
iter: 269  15:33:33  -11.471596     1.3e-02
iter: 270  15:33:43  -11.471600     2.1e-03
iter: 271  15:33:53  -11.471598     5.2e-03
iter: 272  15:34:03  -11.471587     5.4e-02
iter: 273  15:34:12  -11.471600     1.7e-02
iter: 274  15:34:22  -11.471607     3.2e-03
iter: 275  15:34:31  -11.471606     9.0e-03
iter: 276  15:34:41  -11.471603     2.9e-02
iter: 277  15:34:50  -11.471357     7.6e-01
iter: 278  15:35:00  -11.471614     1.9e-02
iter: 279  15:35:10  -11.471608     5.3e-02
iter: 280  15:35:20  -11.471549     2.3e-01
iter: 281  15:35:29  -11.471280     9.8e-01
iter: 282  15:35:39  -11.471603     5.8e-02
iter: 283  15:35:48  -11.471627     2.2e-03
iter: 284  15:35:58  -11.471622     2.5e-02
iter: 285  15:36:08  -11.471625     2.7e-02
iter: 286  15:36:18  -11.470925     2.1e+00
iter: 287  15:36:27  -11.471630     1.1e-02
iter: 288  15:36:36  -11.471633     2.6e-03
iter: 289  15:36:46  -11.471610     5.8e-02
iter: 290  15:36:56  -11.471605     3.6e-02
iter: 291  15:37:06  -11.471588     4.2e-02
iter: 292  15:37:15  -11.471599     6.5e-03
iter: 293  15:37:25  -11.471594     1.2e-02
iter: 294  15:37:35  -11.471582     4.0e-02
iter: 295  15:37:45  -11.471590     5.3e-03
iter: 296  15:37:54  -11.471592     3.3e-03
iter: 297  15:38:04  -11.471593     3.1e-03
iter: 298  15:38:14  -11.471592     1.3e-02
iter: 299  15:38:24  -11.471600     9.4e-04
iter: 300  15:38:33  -11.471604     2.9e-03
iter: 301  15:38:43  -11.471610     1.0e-03
iter: 302  15:38:53  -11.471620     3.1e-03
iter: 303  15:39:03  -11.471620     3.5e-02
iter: 304  15:39:12  -11.471633     2.8e-03
iter: 305  15:39:22  -11.471636     4.0e-04

Unoccupied orbitals converged after 305 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    -10.68736    0.00000    -14.60851    1.00000
    4     -1.57431    0.00000     -3.01018    1.00000
    5      0.12643    0.00000     -1.23955    0.00000
    6      0.27934    0.00000     -0.47473    0.00000
    7      0.42105    0.00000     -0.44740    0.00000
    8      0.48087    0.00000     -0.07648    0.00000
    9      0.66243    0.00000      0.17399    0.00000
   10      0.77279    0.00000      0.38712    0.00000
   11      0.77935    0.00000      0.38760    0.00000
   12      0.79147    0.00000      0.44203    0.00000
   13      0.89052    0.00000      0.44886    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.334     0.334   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.587     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:                                0.146     0.146   0.0% |
 Hartree integrate/restrict:                 0.154     0.154   0.0% |
 Poisson:                                    0.641     0.096   0.0% |
  Communicate from 1D:                       0.091     0.091   0.0% |
  Communicate from 2D:                       0.086     0.086   0.0% |
  Communicate to 1D:                         0.082     0.082   0.0% |
  Communicate to 2D:                         0.088     0.088   0.0% |
  FFT 1D:                                    0.053     0.053   0.0% |
  FFT 2D:                                    0.146     0.146   0.0% |
 XC 3D grid:                                 2.634     2.634   0.1% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                5135.233     4.854   0.1% |
 Apply hamiltonian:                          1.097     1.097   0.0% |
 Direct Minimisation step:                5123.548   320.473   6.2% |-|
  Get Search Direction:                   3668.066  3668.066  71.2% |---------------------------|
  Gradient unoccupied orbitals:            535.467   133.318   2.6% ||
   Apply hamiltonian:                      331.473   331.473   6.4% |--|
   Orthonormalize:                          70.676     0.168   0.0% |
    calc_s_matrix:                          13.070    13.070   0.3% |
    inverse-cholesky:                       27.634    27.634   0.5% |
    projections:                             0.075     0.075   0.0% |
    rotate_psi_s:                           29.730    29.730   0.6% |
  Inner loop:                              591.719    30.247   0.6% |
   Energy and gradients:                   156.691     2.048   0.0% |
    Unitary gradients:                      14.420    14.420   0.3% |
    e/g grid calculations:                 140.223     3.381   0.1% |
     Apply hamiltonian:                    136.842   136.842   2.7% ||
   Unitary matrix:                           0.089     0.089   0.0% |
   Update Kohn-Sham energy:                404.691     0.005   0.0% |
    Density:                                36.552     0.003   0.0% |
     Atomic density matrices:                6.219     6.219   0.1% |
     Mix:                                   25.376    25.376   0.5% |
     Multipole moments:                      1.633     1.633   0.0% |
     Pseudo density:                         3.320     3.318   0.1% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           368.134     0.302   0.0% |
     Atomic:                                 0.048     0.048   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.038     0.038   0.0% |
     Communicate:                           13.065    13.065   0.3% |
     Hartree integrate/restrict:            12.348    12.348   0.2% |
     New Kinetic Energy:                    41.215    41.215   0.8% |
     Poisson:                               53.430     3.451   0.1% |
      Communicate from 1D:                   8.063     8.063   0.2% |
      Communicate from 2D:                   8.423     8.423   0.2% |
      Communicate to 1D:                     8.200     8.200   0.2% |
      Communicate to 2D:                     8.821     8.821   0.2% |
      FFT 1D:                                4.964     4.964   0.1% |
      FFT 2D:                               11.508    11.508   0.2% |
     XC 3D grid:                           246.863   246.863   4.8% |-|
     vbar:                                   0.826     0.826   0.0% |
  Orthonormalize:                            7.824     0.039   0.0% |
   calc_s_matrix:                            1.452     1.452   0.0% |
   inverse-cholesky:                         3.261     3.261   0.1% |
   projections:                              0.006     0.006   0.0% |
   rotate_psi_s:                             3.065     3.065   0.1% |
 Inner loop:                                 5.438     0.501   0.0% |
  Energy and gradients:                      1.282     0.024   0.0% |
   Unitary gradients:                        0.168     0.168   0.0% |
   e/g grid calculations:                    1.090     0.031   0.0% |
    Apply hamiltonian:                       1.058     1.058   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   3.654     0.000   0.0% |
   Density:                                  0.285     0.000   0.0% |
    Atomic density matrices:                 0.044     0.044   0.0% |
    Mix:                                     0.184     0.184   0.0% |
    Multipole moments:                       0.011     0.011   0.0% |
    Pseudo density:                          0.046     0.046   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.369     0.016   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:                             0.113     0.113   0.0% |
    Hartree integrate/restrict:              0.128     0.128   0.0% |
    New Kinetic Energy:                      0.376     0.376   0.0% |
    Poisson:                                 0.590     0.044   0.0% |
     Communicate from 1D:                    0.057     0.057   0.0% |
     Communicate from 2D:                    0.083     0.083   0.0% |
     Communicate to 1D:                      0.048     0.048   0.0% |
     Communicate to 2D:                      0.173     0.173   0.0% |
     FFT 1D:                                 0.079     0.079   0.0% |
     FFT 2D:                                 0.105     0.105   0.0% |
    XC 3D grid:                              2.140     2.140   0.0% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.295     0.000   0.0% |
  Orthonormalize:                            0.295     0.000   0.0% |
   calc_s_matrix:                            0.049     0.049   0.0% |
   inverse-cholesky:                         0.078     0.078   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.168     0.168   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      16.079    16.079   0.3% |
-------------------------------------------------------------------
Total:                                              5155.234 100.0%

Memory usage: 1.68 GiB
Date: Thu Aug 17 15:39:34 2023
