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

User:   aes38@compute-57
Date:   Thu Aug 17 14:13:39 2023
Arch:   x86_64
Pid:    615189
CWD:    /users/home/aes38/Rydberg/new/water/complex/startfd/fifthext
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: 324.98 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. 0. ... 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: 397.09 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 14:15:44    -4.628307  +0.63  -4.72c   -2.0000
iter:   2 14:16:41    -5.064472  -0.09  -4.74c   -2.0000
iter:   3 14:17:33    -5.132708  -0.65  -4.87c   -2.0000
iter:   4 14:18:26    -5.183118  -0.73  -4.89c   -2.0000
iter:   5 14:19:19    -5.154232  +0.54  -4.95c   -2.0000
iter:   6 14:20:04    -5.215829  -0.10  -4.36c   -2.0000
iter:   7 14:20:49    -5.221127  -0.61  -4.68c   -2.0000
iter:   8 14:21:34    -5.218208  +0.20  -4.64c   -2.0000
iter:   9 14:22:13    -5.222714  -1.89  -4.91c   -2.0000
iter:  10 14:22:51    -5.222747  -1.68  -4.91c   -2.0000
iter:  11 14:23:29    -5.222664c -1.10  -4.61c   -2.0000
iter:  12 14:24:07    -5.221125c -0.21  -4.75c   -2.0000
iter:  13 14:24:45    -5.222881c -2.06  -5.14c   -2.0000
iter:  14 14:25:11    -5.222908c -3.03  -4.31c   -2.0000
iter:  15 14:25:49    -5.222903c -2.17  -5.17c   -2.0000
iter:  16 14:26:27    -5.222886c -1.87  -5.15c   -2.0000
iter:  17 14:26:58    -5.222925c -4.14  -5.16c   -2.0000
iter:  18 14:27:24    -5.222925c -4.56  -5.01c   -2.0000
iter:  19 14:27:50    -5.222925c -4.00  -4.79c   -2.0000
iter:  20 14:28:15    -5.222924c -3.35  -4.83c   -2.0000
iter:  21 14:28:40    -5.222925c -4.32  -5.25c   -2.0000
iter:  22 14:29:06    -5.222926c -5.60  -5.55c   -2.0000
iter:  23 14:29:30    -5.222926c -5.96  -5.65c   -2.0000
iter:  24 14:29:55    -5.222926c -5.57  -5.49c   -2.0000
iter:  25 14:30:19    -5.222926c -4.41  -5.40c   -2.0000
iter:  26 14:30:45    -5.222926c -6.32  -5.90c   -2.0000
iter:  27 14:31:11    -5.222926c -7.49c -6.43c   -2.0000

Occupied states converged after 81 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:31:21  -13.476320     1.4e+00
iter:   2  14:31:33  -13.521676     4.2e+00
iter:   3  14:31:47  -13.524746     1.2e+01
iter:   4  14:32:00  -13.543116     7.0e+00
iter:   5  14:32:14  -13.482671     1.8e+02
iter:   6  14:32:27  -13.507271     9.6e+01
iter:   7  14:32:40  -13.562150     2.6e+01
iter:   8  14:32:53  -13.539178     1.1e+02
iter:   9  14:33:07  -13.593750     3.9e+01
iter:  10  14:33:21  -13.608430     5.3e+01
iter:  11  14:33:34  -13.649753     1.2e+01
iter:  12  14:33:47  -13.644495     7.9e+01
iter:  13  14:34:00  -13.665326     3.8e+01
iter:  14  14:34:13  -13.676991     7.6e+00
iter:  15  14:34:26  -13.680945     6.1e-01
iter:  16  14:34:39  -13.683646     3.5e+00
iter:  17  14:34:53  -13.689010     3.2e+00
iter:  18  14:35:07  -13.693446     9.9e-01
iter:  19  14:35:20  -13.689624     2.3e+01
iter:  20  14:35:33  -13.696623     4.4e+00
iter:  21  14:35:48  -13.698065     5.2e-01
iter:  22  14:36:00  -13.697781     4.2e-01
iter:  23  14:36:14  -13.695994     2.3e+00
iter:  24  14:36:28  -13.684401     3.5e+01
iter:  25  14:36:42  -13.695400     2.4e+00
iter:  26  14:36:56  -13.696485     2.6e-01
iter:  27  14:37:09  -13.695635     2.1e+00
iter:  28  14:37:22  -13.695326     8.3e-01
iter:  29  14:37:35  -13.686510     2.2e+01
iter:  30  14:37:48  -13.695082     1.2e-01
iter:  31  14:38:02  -13.695086     3.5e-02
iter:  32  14:38:15  -13.694331     6.1e-01
iter:  33  14:38:27  -13.693857     7.6e-01
iter:  34  14:38:41  -13.687015     1.0e+01
iter:  35  14:38:54  -13.692194     2.2e-01
iter:  36  14:39:06  -13.692401     1.6e-01
iter:  37  14:39:20  -13.691244     3.9e-01
iter:  38  14:39:33  -13.687225     5.7e+00
iter:  39  14:39:46  -13.689505     2.7e-01
iter:  40  14:40:00  -13.689430     2.8e-02
iter:  41  14:40:13  -13.688289     1.7e-01
iter:  42  14:40:27  -13.687376     3.3e-01
iter:  43  14:40:40  -13.682332     6.9e+00
iter:  44  14:40:53  -13.685739     8.9e-02
iter:  45  14:41:06  -13.686020     7.5e-03
iter:  46  14:41:19  -13.686174     1.9e-01
iter:  47  14:41:33  -13.685978     1.1e+00
iter:  48  14:41:46  -13.686487     1.6e-01
iter:  49  14:42:00  -13.686839     3.7e-02
iter:  50  14:42:13  -13.686848     1.5e+00
iter:  51  14:42:27  -13.687364     4.5e-02
iter:  52  14:42:40  -13.687401     9.7e-03
iter:  53  14:42:54  -13.687581     1.5e-02
iter:  54  14:43:08  -13.687827     5.4e-01
iter:  55  14:43:21  -13.688075     7.6e-02
iter:  56  14:43:34  -13.688329     1.4e-02
iter:  57  14:43:48  -13.688559     3.6e-02
iter:  58  14:44:01  -13.688607     6.0e-02
iter:  59  14:44:15  -13.687890     1.5e+00
iter:  60  14:44:28  -13.688442     9.4e-03
iter:  61  14:44:42  -13.688407     2.8e-03
iter:  62  14:44:54  -13.687982     2.1e-02
iter:  63  14:45:08  -13.687658     9.5e-02
iter:  64  14:45:21  -13.687607     2.6e-02
iter:  65  14:45:34  -13.687298     1.3e-02
iter:  66  14:45:48  -13.687055     1.4e-02
iter:  67  14:46:01  -13.686601     1.1e-01
iter:  68  14:46:15  -13.686591     5.7e-03
iter:  69  14:46:28  -13.686636     2.2e-03
iter:  70  14:46:41  -13.686654     6.8e-03
iter:  71  14:46:54  -13.686694     3.7e-02
iter:  72  14:47:06  -13.686752     5.7e-03
iter:  73  14:47:20  -13.686802     1.2e-03
iter:  74  14:47:33  -13.686862     6.6e-03
iter:  75  14:47:47  -13.686901     1.0e-01
iter:  76  14:48:01  -13.686923     6.0e-03
iter:  77  14:48:13  -13.686921     5.2e-04
iter:  78  14:48:28  -13.686913     5.2e-03
iter:  79  14:48:41  -13.686882     8.5e-03
iter:  80  14:48:55  -13.686792     1.8e-02
iter:  81  14:49:09  -13.686773     6.7e-04
iter:  82  14:49:23  -13.686735     4.1e-03
iter:  83  14:49:36  -13.686679     2.7e-03
iter:  84  14:49:50  -13.686522     2.3e-01
iter:  85  14:50:03  -13.686599     8.1e-03
iter:  86  14:50:17  -13.686616     1.0e-03
iter:  87  14:50:30  -13.686637     1.2e-02
iter:  88  14:50:43  -13.686683     3.0e-02
iter:  89  14:50:56  -13.686761     1.8e-02
iter:  90  14:51:09  -13.686810     1.8e-03
iter:  91  14:51:23  -13.686887     1.1e-03
iter:  92  14:51:36  -13.686686     5.7e-01
iter:  93  14:51:49  -13.686887     1.9e-02
iter:  94  14:52:02  -13.686889     1.5e-03
iter:  95  14:52:15  -13.686880     9.9e-03
iter:  96  14:52:28  -13.686871     1.9e-02
iter:  97  14:52:42  -13.686822     6.2e-02
iter:  98  14:52:56  -13.686826     4.1e-03
iter:  99  14:53:09  -13.686814     2.1e-03
iter: 100  14:53:23  -13.686736     6.4e-03
iter: 101  14:53:37  -13.686534     2.1e-01
iter: 102  14:53:51  -13.686482     9.9e-02
iter: 103  14:54:04  -13.686010     7.6e-02
iter: 104  14:54:17  -13.685174     4.5e-01
iter: 105  14:54:29  -13.678738     5.8e+00
iter: 106  14:54:43  -13.669981     1.4e+01
iter: 107  14:54:56  -13.674299     7.4e+00
iter: 108  14:55:09  -13.674546     4.0e-01
iter: 109  14:55:22  -13.666173     1.5e+01
iter: 110  14:55:36  -13.651788     5.0e+01
iter: 111  14:55:50  -13.642546     7.2e+01
iter: 112  14:56:03  -13.648574     4.4e+01
iter: 113  14:56:17  -13.647379     5.9e+01
iter: 114  14:56:31  -13.662811     2.6e+01
iter: 115  14:56:44  -13.677212     1.0e+00
iter: 116  14:56:58  -13.679002     5.3e+00
iter: 117  14:57:11  -13.681771     2.8e+00
iter: 118  14:57:25  -13.679689     1.5e+01
iter: 119  14:57:39  -13.685308     9.6e-01
iter: 120  14:57:54  -13.685305     1.2e+00
iter: 121  14:58:08  -13.683835     4.4e+00
iter: 122  14:58:21  -13.678609     1.8e+01
iter: 123  14:58:35  -13.685414     7.1e-01
iter: 124  14:58:49  -13.685774     1.9e-02
iter: 125  14:59:02  -13.685032     1.7e+00
iter: 126  14:59:16  -13.684516     2.3e+00
iter: 127  14:59:29  -13.681593     9.1e+00
iter: 128  14:59:43  -13.684870     1.6e-01
iter: 129  14:59:57  -13.685103     4.9e-02
iter: 130  15:00:10  -13.685082     2.9e-01
iter: 131  15:00:23  -13.684958     9.0e-01
iter: 132  15:00:36  -13.681874     1.1e+01
iter: 133  15:00:50  -13.685859     2.0e-01
iter: 134  15:01:04  -13.686049     5.7e-02
iter: 135  15:01:18  -13.686034     7.3e-01
iter: 136  15:01:31  -13.686001     1.1e+00
iter: 137  15:01:44  -13.680073     1.8e+01
iter: 138  15:01:58  -13.686308     3.2e-01
iter: 139  15:02:11  -13.686415     6.3e-02
iter: 140  15:02:25  -13.686044     2.1e-01
iter: 141  15:02:38  -13.685582     1.9e-01
iter: 142  15:02:52  -13.683236     3.8e+00
iter: 143  15:03:06  -13.683933     4.4e-02
iter: 144  15:03:20  -13.683851     2.0e-02
iter: 145  15:03:32  -13.683232     2.4e-01
iter: 146  15:03:46  -13.681755     2.5e+00
iter: 147  15:03:59  -13.682752     7.1e-02
iter: 148  15:04:12  -13.682776     6.9e-03
iter: 149  15:04:27  -13.682569     1.3e-01
iter: 150  15:04:40  -13.682414     1.4e-01
iter: 151  15:04:53  -13.682007     5.6e-01
iter: 152  15:05:07  -13.682270     7.9e-03
iter: 153  15:05:21  -13.682342     8.0e-02
iter: 154  15:05:34  -13.682408     6.9e-02
iter: 155  15:05:48  -13.682131     1.1e+00
iter: 156  15:06:01  -13.682486     2.8e-02
iter: 157  15:06:15  -13.682486     1.1e-02
iter: 158  15:06:29  -13.682425     7.0e-02
iter: 159  15:06:41  -13.682322     1.2e-01
iter: 160  15:06:55  -13.682159     2.0e-01
iter: 161  15:07:08  -13.682212     1.2e-02
iter: 162  15:07:21  -13.682154     4.3e-02
iter: 163  15:07:35  -13.682028     1.2e-01
iter: 164  15:07:49  -13.681903     3.3e-01
iter: 165  15:08:01  -13.681919     7.2e-02
iter: 166  15:08:14  -13.681994     2.4e-02
iter: 167  15:08:27  -13.681795     2.5e-01
iter: 168  15:08:41  -13.681696     5.9e-01
iter: 169  15:08:54  -13.681877     3.2e-01
iter: 170  15:09:08  -13.681915     2.8e-01
iter: 171  15:09:21  -13.681728     5.4e-01
iter: 172  15:09:34  -13.681936     2.7e-01
iter: 173  15:09:46  -13.682210     1.9e-01
iter: 174  15:10:00  -13.682208     2.4e-01
iter: 175  15:10:13  -13.679170     5.6e+00
iter: 176  15:10:25  -13.680296     3.5e-01
iter: 177  15:10:38  -13.680326     5.6e-01
iter: 178  15:10:52  -13.677973     1.4e+00
iter: 179  15:11:06  -13.671596     6.0e+00
iter: 180  15:11:19  -13.674205     8.0e-01
iter: 181  15:11:33  -13.674634     2.7e-01
iter: 182  15:11:46  -13.674090     1.9e-01
iter: 183  15:12:01  -13.661891     3.0e+01
iter: 184  15:12:14  -13.671242     2.3e+00
iter: 185  15:12:28  -13.671482     8.7e-01
iter: 186  15:12:41  -13.667945     5.9e+00
iter: 187  15:12:55  -13.665320     9.0e+00
iter: 188  15:13:08  -13.638138     7.7e+01
iter: 189  15:13:21  -13.666423     8.2e-01
iter: 190  15:13:34  -13.667351     9.9e-02
iter: 191  15:13:48  -13.668123     1.6e-01
iter: 192  15:14:01  -13.668687     1.6e+00
iter: 193  15:14:15  -13.661988     2.2e+01
iter: 194  15:14:28  -13.669564     2.8e-01
iter: 195  15:14:42  -13.669686     4.1e-03
iter: 196  15:14:55  -13.669343     1.3e+00
iter: 197  15:15:08  -13.669155     2.1e+00
iter: 198  15:15:21  -13.669240     3.0e+00
iter: 199  15:15:34  -13.670208     1.4e+00
iter: 200  15:15:46  -13.670584     1.0e-01
iter: 201  15:16:00  -13.670140     3.6e-01
iter: 202  15:16:13  -13.670030     6.6e-01
iter: 203  15:16:27  -13.654975     4.1e+01
iter: 204  15:16:41  -13.670380     1.8e-01
iter: 205  15:16:54  -13.670513     9.4e-03
iter: 206  15:17:09  -13.670355     4.3e-01
iter: 207  15:17:22  -13.669340     2.9e+00
iter: 208  15:17:36  -13.670244     2.9e-01
iter: 209  15:17:50  -13.670252     8.8e-02
iter: 210  15:18:05  -13.669876     5.3e-01
iter: 211  15:18:18  -13.669384     8.7e-01
iter: 212  15:18:31  -13.663760     1.4e+01
iter: 213  15:18:45  -13.669090     1.3e-01
iter: 214  15:18:59  -13.669189     1.2e-02
iter: 215  15:19:13  -13.668943     2.6e-01
iter: 216  15:19:26  -13.668208     1.2e+00
iter: 217  15:19:39  -13.667911     1.8e-01
iter: 218  15:19:52  -13.667584     2.3e-02
iter: 219  15:20:07  -13.666291     9.9e-01
iter: 220  15:20:21  -13.666114     9.8e-01
iter: 221  15:20:36  -13.666692     4.1e-02
iter: 222  15:20:50  -13.666724     3.3e-03
iter: 223  15:21:04  -13.666626     1.2e-01
iter: 224  15:21:18  -13.666510     2.6e-01
iter: 225  15:21:31  -13.666507     2.3e-02
iter: 226  15:21:44  -13.666384     5.5e-03
iter: 227  15:21:57  -13.665661     1.2e+00
iter: 228  15:22:10  -13.665943     1.2e-01
iter: 229  15:22:23  -13.665969     1.2e-02
iter: 230  15:22:37  -13.665932     2.3e-02
iter: 231  15:22:51  -13.665915     3.3e-02
iter: 232  15:23:04  -13.665523     1.1e+00
iter: 233  15:23:18  -13.665953     1.6e-02
iter: 234  15:23:31  -13.665984     2.9e-03
iter: 235  15:23:44  -13.666056     4.7e-02
iter: 236  15:23:58  -13.666010     2.9e-01
iter: 237  15:24:11  -13.666094     9.7e-02
iter: 238  15:24:25  -13.666135     2.0e-02
iter: 239  15:24:38  -13.666094     9.2e-02
iter: 240  15:24:51  -13.665750     9.0e-01
iter: 241  15:25:06  -13.666044     1.9e-02
iter: 242  15:25:19  -13.666040     8.4e-03
iter: 243  15:25:31  -13.665982     4.6e-02
iter: 244  15:25:44  -13.665733     5.7e-01
iter: 245  15:25:58  -13.665891     6.7e-02
iter: 246  15:26:11  -13.665874     1.6e-02
iter: 247  15:26:24  -13.665789     6.5e-02
iter: 248  15:26:38  -13.665641     1.5e-01
iter: 249  15:26:52  -13.665523     8.3e-02
iter: 250  15:27:05  -13.665537     1.7e-02
iter: 251  15:27:18  -13.665542     3.4e-02
iter: 252  15:27:32  -13.665556     1.6e-01
iter: 253  15:27:45  -13.665650     8.2e-03
iter: 254  15:27:59  -13.665662     5.7e-03
iter: 255  15:28:12  -13.665680     3.7e-02
iter: 256  15:28:26  -13.665695     1.7e-02
iter: 257  15:28:40  -13.665693     1.6e-03
iter: 258  15:28:54  -13.665661     3.1e-03
iter: 259  15:29:07  -13.665613     2.0e-02
iter: 260  15:29:22  -13.665517     9.0e-03
iter: 261  15:29:35  -13.665452     1.3e-02
iter: 262  15:29:49  -13.665379     1.4e-02
iter: 263  15:30:03  -13.665328     1.5e-02
iter: 264  15:30:16  -13.665337     2.4e-03
iter: 265  15:30:30  -13.665346     2.7e-03
iter: 266  15:30:44  -13.665346     1.2e-02
iter: 267  15:30:57  -13.665350     7.1e-04
iter: 268  15:31:10  -13.665353     1.2e-04

Unoccupied orbitals converged after 268 iterations

Converged after 27 iterations.

Dipole moment: (0.000000, 0.000000, 0.352830) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.678944)
   1 H  ( 0.000000,  0.000000, -0.054504)
   2 H  ( 0.000000,  0.000000, -0.054504)

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

Kinetic:        +17.428012
Potential:      -14.326961
External:        +0.000000
XC:              -8.657541
Entropy (-ST):   +0.000000
Local:           +0.333564
SIC:             +0.000000
--------------------------
Free energy:     -5.222926
Extrapolated:    -5.222926

Spin contamination: 0.007783 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.28197    1.00000    -30.92931    1.00000
    1    -17.09580    1.00000    -17.99169    1.00000
    2    -12.90513    0.00000    -16.78733    1.00000
    3    -11.60045    1.00000    -12.43698    1.00000
    4     -1.48963    0.00000     -2.96924    1.00000
    5      0.14730    0.00000     -1.28627    0.00000
    6      0.29105    0.00000     -0.59116    0.00000
    7      0.35704    0.00000     -0.36300    0.00000
    8      0.48931    0.00000     -0.06084    0.00000
    9      0.67588    0.00000      0.10421    0.00000
   10      0.75888    0.00000      0.36943    0.00000
   11      0.78238    0.00000      0.40057    0.00000
   12      0.78324    0.00000      0.43328    0.00000
   13      0.88257    0.00000      0.44276    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.305     0.305   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.756     0.020   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:                                0.149     0.149   0.0% |
 Hartree integrate/restrict:                 0.137     0.137   0.0% |
 Poisson:                                    0.647     0.060   0.0% |
  Communicate from 1D:                       0.096     0.096   0.0% |
  Communicate from 2D:                       0.092     0.092   0.0% |
  Communicate to 1D:                         0.104     0.104   0.0% |
  Communicate to 2D:                         0.086     0.086   0.0% |
  FFT 1D:                                    0.069     0.069   0.0% |
  FFT 2D:                                    0.140     0.140   0.0% |
 XC 3D grid:                                 2.794     2.794   0.1% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4644.808     4.714   0.1% |
 Apply hamiltonian:                          1.648     1.648   0.0% |
 Direct Minimisation step:                4631.338   287.864   6.2% |-|
  Get Search Direction:                   3302.951  3302.951  70.8% |---------------------------|
  Gradient unoccupied orbitals:            484.273   121.182   2.6% ||
   Apply hamiltonian:                      299.838   299.838   6.4% |--|
   Orthonormalize:                          63.252     0.154   0.0% |
    calc_s_matrix:                          12.531    12.531   0.3% |
    inverse-cholesky:                       24.056    24.056   0.5% |
    projections:                             0.069     0.069   0.0% |
    rotate_psi_s:                           26.442    26.442   0.6% |
  Inner loop:                              549.501    27.160   0.6% |
   Energy and gradients:                   147.053     1.748   0.0% |
    Unitary gradients:                      14.779    14.779   0.3% |
    e/g grid calculations:                 130.526     3.114   0.1% |
     Apply hamiltonian:                    127.412   127.412   2.7% ||
   Unitary matrix:                           0.092     0.092   0.0% |
   Update Kohn-Sham energy:                375.196     0.004   0.0% |
    Density:                                33.884     0.029   0.0% |
     Atomic density matrices:                5.633     5.633   0.1% |
     Mix:                                   23.611    23.611   0.5% |
     Multipole moments:                      1.350     1.350   0.0% |
     Pseudo density:                         3.261     3.249   0.1% |
      Symmetrize density:                    0.012     0.012   0.0% |
    Hamiltonian:                           341.307     0.230   0.0% |
     Atomic:                                 0.019     0.019   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.074     0.074   0.0% |
     Communicate:                           12.128    12.128   0.3% |
     Hartree integrate/restrict:            11.452    11.452   0.2% |
     New Kinetic Energy:                    38.761    38.761   0.8% |
     Poisson:                               49.218     3.411   0.1% |
      Communicate from 1D:                   7.610     7.610   0.2% |
      Communicate from 2D:                   7.499     7.499   0.2% |
      Communicate to 1D:                     7.473     7.473   0.2% |
      Communicate to 2D:                     8.246     8.246   0.2% |
      FFT 1D:                                4.365     4.365   0.1% |
      FFT 2D:                               10.614    10.614   0.2% |
     XC 3D grid:                           228.707   228.707   4.9% |-|
     vbar:                                   0.718     0.718   0.0% |
  Orthonormalize:                            6.749     0.032   0.0% |
   calc_s_matrix:                            1.268     1.268   0.0% |
   inverse-cholesky:                         2.639     2.639   0.1% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             2.805     2.805   0.1% |
 Inner loop:                                 6.758     0.557   0.0% |
  Energy and gradients:                      1.703     0.011   0.0% |
   Unitary gradients:                        0.187     0.187   0.0% |
   e/g grid calculations:                    1.505     0.029   0.0% |
    Apply hamiltonian:                       1.476     1.476   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   4.498     0.000   0.0% |
   Density:                                  0.513     0.000   0.0% |
    Atomic density matrices:                 0.147     0.147   0.0% |
    Mix:                                     0.289     0.289   0.0% |
    Multipole moments:                       0.019     0.019   0.0% |
    Pseudo density:                          0.058     0.057   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.985     0.020   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:                             0.107     0.107   0.0% |
    Hartree integrate/restrict:              0.126     0.126   0.0% |
    New Kinetic Energy:                      0.456     0.456   0.0% |
    Poisson:                                 0.592     0.037   0.0% |
     Communicate from 1D:                    0.093     0.093   0.0% |
     Communicate from 2D:                    0.115     0.115   0.0% |
     Communicate to 1D:                      0.094     0.094   0.0% |
     Communicate to 2D:                      0.091     0.091   0.0% |
     FFT 1D:                                 0.051     0.051   0.0% |
     FFT 2D:                                 0.110     0.110   0.0% |
    XC 3D grid:                              2.677     2.677   0.1% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.351     0.000   0.0% |
  Orthonormalize:                            0.351     0.001   0.0% |
   calc_s_matrix:                            0.072     0.072   0.0% |
   inverse-cholesky:                         0.140     0.140   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.139     0.139   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      17.443    17.443   0.4% |
-------------------------------------------------------------------
Total:                                              4666.314 100.0%

Memory usage: 1.68 GiB
Date: Thu Aug 17 15:31:25 2023
