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

User:   aes38@compute-54
Date:   Wed Aug 16 15:50:34 2023
Arch:   x86_64
Pid:    593078
CWD:    /users/home/aes38/Rydberg/new/water/complex/fd/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: 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: 443.67 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. 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: 1360.34 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 15:56:29    -4.628307  +0.63  -4.72c   -2.0000
iter:   2 15:58:40    -5.064472  -0.09  -4.74c   -2.0000
iter:   3 16:00:37    -5.132708  -0.65  -4.87c   -2.0000
iter:   4 16:02:35    -5.183118  -0.73  -4.89c   -2.0000
iter:   5 16:04:32    -5.154232  +0.54  -4.95c   -2.0000
iter:   6 16:06:11    -5.215829  -0.10  -4.36c   -2.0000
iter:   7 16:07:50    -5.221127  -0.61  -4.68c   -2.0000
iter:   8 16:09:28    -5.218208  +0.20  -4.64c   -2.0000
iter:   9 16:10:50    -5.222714  -1.89  -4.91c   -2.0000
iter:  10 16:12:12    -5.222747  -1.68  -4.91c   -2.0000
iter:  11 16:13:35    -5.222664c -1.10  -4.61c   -2.0000
iter:  12 16:14:57    -5.221125c -0.21  -4.75c   -2.0000
iter:  13 16:16:20    -5.222881c -2.06  -5.14c   -2.0000
iter:  14 16:17:10    -5.222908c -3.03  -4.31c   -2.0000
iter:  15 16:18:33    -5.222903c -2.17  -5.17c   -2.0000
iter:  16 16:19:55    -5.222886c -1.87  -5.15c   -2.0000
iter:  17 16:21:01    -5.222925c -4.14  -5.16c   -2.0000
iter:  18 16:21:50    -5.222925c -4.56  -5.01c   -2.0000
iter:  19 16:22:40    -5.222925c -4.00  -4.79c   -2.0000
iter:  20 16:23:30    -5.222924c -3.35  -4.83c   -2.0000
iter:  21 16:24:20    -5.222925c -4.32  -5.25c   -2.0000
iter:  22 16:25:10    -5.222926c -5.60  -5.55c   -2.0000
iter:  23 16:26:00    -5.222926c -5.96  -5.65c   -2.0000
iter:  24 16:26:50    -5.222926c -5.57  -5.49c   -2.0000
iter:  25 16:27:39    -5.222926c -4.41  -5.40c   -2.0000
iter:  26 16:28:29    -5.222926c -6.32  -5.90c   -2.0000
iter:  27 16:29:19    -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  16:29:39  -13.476320     1.4e+00
iter:   2  16:30:03  -13.521676     4.2e+00
iter:   3  16:30:29  -13.524746     1.2e+01
iter:   4  16:30:56  -13.543116     7.0e+00
iter:   5  16:31:22  -13.482671     1.8e+02
iter:   6  16:31:47  -13.507271     9.6e+01
iter:   7  16:32:13  -13.562150     2.6e+01
iter:   8  16:32:39  -13.539178     1.1e+02
iter:   9  16:33:04  -13.593750     3.9e+01
iter:  10  16:33:31  -13.608430     5.3e+01
iter:  11  16:33:57  -13.649753     1.2e+01
iter:  12  16:34:22  -13.644495     7.9e+01
iter:  13  16:34:48  -13.665326     3.8e+01
iter:  14  16:35:13  -13.676991     7.6e+00
iter:  15  16:35:40  -13.680945     6.1e-01
iter:  16  16:36:06  -13.683646     3.5e+00
iter:  17  16:36:32  -13.689010     3.2e+00
iter:  18  16:36:58  -13.693446     9.9e-01
iter:  19  16:37:24  -13.689624     2.3e+01
iter:  20  16:37:49  -13.696623     4.4e+00
iter:  21  16:38:14  -13.698065     5.2e-01
iter:  22  16:38:40  -13.697781     4.2e-01
iter:  23  16:39:06  -13.695994     2.3e+00
iter:  24  16:39:31  -13.684401     3.5e+01
iter:  25  16:39:57  -13.695400     2.4e+00
iter:  26  16:40:23  -13.696485     2.6e-01
iter:  27  16:40:49  -13.695635     2.1e+00
iter:  28  16:41:14  -13.695326     8.3e-01
iter:  29  16:41:40  -13.686510     2.2e+01
iter:  30  16:42:06  -13.695082     1.2e-01
iter:  31  16:42:31  -13.695086     3.5e-02
iter:  32  16:42:57  -13.694331     6.1e-01
iter:  33  16:43:23  -13.693857     7.6e-01
iter:  34  16:43:49  -13.687015     1.0e+01
iter:  35  16:44:15  -13.692194     2.2e-01
iter:  36  16:44:41  -13.692401     1.6e-01
iter:  37  16:45:07  -13.691244     3.9e-01
iter:  38  16:45:33  -13.687225     5.7e+00
iter:  39  16:45:59  -13.689505     2.7e-01
iter:  40  16:46:25  -13.689430     2.8e-02
iter:  41  16:46:50  -13.688289     1.7e-01
iter:  42  16:47:16  -13.687376     3.3e-01
iter:  43  16:47:42  -13.682332     6.9e+00
iter:  44  16:48:08  -13.685739     8.9e-02
iter:  45  16:48:34  -13.686020     7.5e-03
iter:  46  16:49:00  -13.686174     1.9e-01
iter:  47  16:49:26  -13.685978     1.1e+00
iter:  48  16:49:52  -13.686487     1.6e-01
iter:  49  16:50:18  -13.686839     3.7e-02
iter:  50  16:50:44  -13.686848     1.5e+00
iter:  51  16:51:09  -13.687364     4.5e-02
iter:  52  16:51:36  -13.687401     9.7e-03
iter:  53  16:52:01  -13.687581     1.5e-02
iter:  54  16:52:27  -13.687827     5.4e-01
iter:  55  16:52:53  -13.688075     7.6e-02
iter:  56  16:53:19  -13.688329     1.4e-02
iter:  57  16:53:45  -13.688559     3.6e-02
iter:  58  16:54:11  -13.688607     6.0e-02
iter:  59  16:54:37  -13.687890     1.5e+00
iter:  60  16:55:03  -13.688442     9.4e-03
iter:  61  16:55:29  -13.688407     2.8e-03
iter:  62  16:55:55  -13.687982     2.1e-02
iter:  63  16:56:21  -13.687658     9.5e-02
iter:  64  16:56:47  -13.687607     2.6e-02
iter:  65  16:57:13  -13.687298     1.3e-02
iter:  66  16:57:39  -13.687055     1.4e-02
iter:  67  16:58:05  -13.686601     1.1e-01
iter:  68  16:58:31  -13.686591     5.7e-03
iter:  69  16:58:56  -13.686636     2.2e-03
iter:  70  16:59:22  -13.686654     6.8e-03
iter:  71  16:59:48  -13.686694     3.7e-02
iter:  72  17:00:14  -13.686752     5.7e-03
iter:  73  17:00:40  -13.686802     1.2e-03
iter:  74  17:01:05  -13.686862     6.6e-03
iter:  75  17:01:31  -13.686901     1.0e-01
iter:  76  17:01:56  -13.686923     6.0e-03
iter:  77  17:02:22  -13.686921     5.2e-04
iter:  78  17:02:48  -13.686913     5.2e-03
iter:  79  17:03:13  -13.686882     8.5e-03
iter:  80  17:03:39  -13.686792     1.8e-02
iter:  81  17:04:05  -13.686773     6.7e-04
iter:  82  17:04:31  -13.686735     4.1e-03
iter:  83  17:04:57  -13.686679     2.7e-03
iter:  84  17:05:22  -13.686522     2.3e-01
iter:  85  17:05:48  -13.686599     8.1e-03
iter:  86  17:06:13  -13.686616     1.0e-03
iter:  87  17:06:39  -13.686637     1.2e-02
iter:  88  17:07:04  -13.686683     3.0e-02
iter:  89  17:07:30  -13.686761     1.8e-02
iter:  90  17:07:55  -13.686810     1.8e-03
iter:  91  17:08:21  -13.686887     1.1e-03
iter:  92  17:08:47  -13.686687     5.7e-01
iter:  93  17:09:12  -13.686887     1.9e-02
iter:  94  17:09:37  -13.686889     1.5e-03
iter:  95  17:10:03  -13.686880     9.9e-03
iter:  96  17:10:29  -13.686871     1.9e-02
iter:  97  17:10:54  -13.686822     6.2e-02
iter:  98  17:11:21  -13.686826     4.1e-03
iter:  99  17:11:47  -13.686814     2.1e-03
iter: 100  17:12:12  -13.686736     6.4e-03
iter: 101  17:12:38  -13.686534     2.1e-01
iter: 102  17:13:04  -13.686482     9.9e-02
iter: 103  17:13:29  -13.686010     7.6e-02
iter: 104  17:13:55  -13.685175     4.5e-01
iter: 105  17:14:21  -13.678739     5.8e+00
iter: 106  17:14:47  -13.669983     1.4e+01
iter: 107  17:15:13  -13.674297     7.4e+00
iter: 108  17:15:39  -13.674538     4.0e-01
iter: 109  17:16:05  -13.666143     1.5e+01
iter: 110  17:16:31  -13.651667     5.1e+01
iter: 111  17:16:57  -13.642137     7.3e+01
iter: 112  17:17:23  -13.648169     4.5e+01
iter: 113  17:17:49  -13.647272     6.0e+01
iter: 114  17:18:15  -13.662989     2.6e+01
iter: 115  17:18:41  -13.677219     1.0e+00
iter: 116  17:19:06  -13.679064     5.0e+00
iter: 117  17:19:32  -13.681801     2.7e+00
iter: 118  17:19:58  -13.678656     1.8e+01
iter: 119  17:20:23  -13.685379     7.9e-01
iter: 120  17:20:48  -13.685383     9.8e-01
iter: 121  17:21:14  -13.684455     2.8e+00
iter: 122  17:21:39  -13.674758     2.9e+01
iter: 123  17:22:05  -13.685349     8.6e-01
iter: 124  17:22:31  -13.685746     4.0e-02
iter: 125  17:22:56  -13.684963     1.9e+00
iter: 126  17:23:22  -13.684496     2.3e+00
iter: 127  17:23:47  -13.681281     1.0e+01
iter: 128  17:24:24  -13.684864     1.8e-01
iter: 129  17:25:07  -13.685076     3.9e-02
iter: 130  17:25:33  -13.685044     2.7e-01
iter: 131  17:25:59  -13.685023     6.5e-01
iter: 132  17:26:25  -13.679866     1.8e+01
iter: 133  17:26:50  -13.685788     2.7e-01
iter: 134  17:27:16  -13.685978     2.9e-02
iter: 135  17:27:42  -13.685974     6.7e-01
iter: 136  17:28:08  -13.685979     7.9e-01
iter: 137  17:28:33  -13.681655     1.4e+01
iter: 138  17:28:58  -13.686161     2.9e-01
iter: 139  17:29:24  -13.686246     4.3e-02
iter: 140  17:29:48  -13.685891     1.7e-01
iter: 141  17:30:11  -13.685432     1.9e-01
iter: 142  17:30:33  -13.682700     5.0e+00
iter: 143  17:30:55  -13.684343     1.4e-01
iter: 144  17:31:18  -13.684337     1.8e-02
iter: 145  17:31:40  -13.683719     9.4e-02
iter: 146  17:32:03  -13.683232     1.3e-01
iter: 147  17:32:25  -13.681390     2.5e+00
iter: 148  17:32:48  -13.682573     2.4e-02
iter: 149  17:33:10  -13.682619     1.1e-02
iter: 150  17:33:33  -13.682461     8.4e-02
iter: 151  17:33:55  -13.682236     1.6e-01
iter: 152  17:34:18  -13.681941     4.1e-02
iter: 153  17:34:41  -13.681910     1.9e-02
iter: 154  17:35:03  -13.681535     9.5e-01
iter: 155  17:35:26  -13.681859     6.7e-02
iter: 156  17:35:48  -13.681933     1.5e-02
iter: 157  17:36:10  -13.682000     4.3e-02
iter: 158  17:36:31  -13.682013     9.4e-02
iter: 159  17:36:53  -13.682029     3.3e-02
iter: 160  17:37:16  -13.681937     8.3e-02
iter: 161  17:37:39  -13.681710     6.9e-01
iter: 162  17:38:01  -13.681918     1.2e-01
iter: 163  17:38:22  -13.681947     1.8e-02
iter: 164  17:38:45  -13.681896     6.3e-02
iter: 165  17:39:07  -13.681632     5.8e-01
iter: 166  17:39:29  -13.681784     4.2e-02
iter: 167  17:39:51  -13.681762     8.4e-03
iter: 168  17:40:14  -13.681651     6.8e-02
iter: 169  17:40:36  -13.681431     1.9e-01
iter: 170  17:40:59  -13.680686     6.8e-01
iter: 171  17:41:20  -13.680222     2.7e-01
iter: 172  17:41:43  -13.679993     2.4e-01
iter: 173  17:42:05  -13.676309     5.7e+00
iter: 174  17:42:27  -13.674575     6.8e+00
iter: 175  17:42:49  -13.677596     8.6e-01
iter: 176  17:43:13  -13.678037     5.4e-01
iter: 177  17:43:35  -13.677312     1.7e+00
iter: 178  17:43:58  -13.674050     7.6e+00
iter: 179  17:44:20  -13.675291     2.0e+00
iter: 180  17:44:42  -13.675257     4.8e-01
iter: 181  17:45:04  -13.674838     4.2e-01
iter: 182  17:45:27  -13.657605     4.4e+01
iter: 183  17:45:50  -13.673510     1.8e+00
iter: 184  17:46:11  -13.674282     4.6e-02
iter: 185  17:46:33  -13.673685     1.2e+00
iter: 186  17:46:54  -13.672507     4.5e+00
iter: 187  17:47:17  -13.672663     3.1e+00
iter: 188  17:47:39  -13.673323     4.2e-01
iter: 189  17:48:01  -13.672701     2.6e-01
iter: 190  17:48:22  -13.647566     7.1e+01
iter: 191  17:48:45  -13.672488     2.7e+00
iter: 192  17:49:07  -13.673508     2.2e-01
iter: 193  17:49:29  -13.673266     4.8e-01
iter: 194  17:49:50  -13.673053     9.7e-01
iter: 195  17:50:12  -13.671002     7.4e+00
iter: 196  17:50:34  -13.673592     1.5e-01
iter: 197  17:50:56  -13.673708     6.3e-02
iter: 198  17:51:18  -13.673566     2.6e-01
iter: 199  17:51:40  -13.670676     8.1e+00
iter: 200  17:52:03  -13.673112     1.4e+00
iter: 201  17:52:24  -13.673516     4.9e-01
iter: 202  17:52:47  -13.672830     1.6e+00
iter: 203  17:53:10  -13.671841     3.2e+00
iter: 204  17:53:31  -13.671632     1.4e+00
iter: 205  17:53:53  -13.672256     9.2e-02
iter: 206  17:54:14  -13.671951     3.0e-01
iter: 207  17:54:35  -13.671690     4.9e-01
iter: 208  17:54:58  -13.670801     1.7e+00
iter: 209  17:55:19  -13.671496     7.2e-02
iter: 210  17:55:39  -13.671500     1.1e-01
iter: 211  17:56:02  -13.671282     2.9e-01
iter: 212  17:56:24  -13.670899     1.5e+00
iter: 213  17:56:47  -13.671118     3.7e-01
iter: 214  17:57:10  -13.671335     5.5e-02
iter: 215  17:57:32  -13.671378     3.8e-02
iter: 216  17:57:54  -13.671299     8.9e-02
iter: 217  17:58:16  -13.669940     3.9e+00
iter: 218  17:58:39  -13.671247     1.0e-01
iter: 219  17:59:01  -13.671282     1.0e-02
iter: 220  17:59:24  -13.671170     6.9e-02
iter: 221  17:59:44  -13.671049     8.4e-02
iter: 222  18:00:08  -13.670251     1.6e+00
iter: 223  18:00:28  -13.670732     9.4e-02
iter: 224  18:00:50  -13.670777     1.5e-02
iter: 225  18:01:12  -13.670613     1.2e-01
iter: 226  18:01:34  -13.670468     2.8e-01
iter: 227  18:01:56  -13.670163     6.5e-01
iter: 228  18:02:19  -13.670481     2.5e-02
iter: 229  18:02:42  -13.670520     1.3e-02
iter: 230  18:03:04  -13.670474     3.2e-02
iter: 231  18:03:26  -13.670216     6.0e-01
iter: 232  18:03:48  -13.670371     5.9e-02
iter: 233  18:04:10  -13.670402     1.0e-02
iter: 234  18:04:32  -13.670397     3.2e-02
iter: 235  18:04:54  -13.670390     6.7e-02
iter: 236  18:05:16  -13.670367     5.3e-02
iter: 237  18:05:36  -13.670412     1.3e-02
iter: 238  18:05:59  -13.670423     1.4e-02
iter: 239  18:06:21  -13.670365     3.8e-02
iter: 240  18:06:45  -13.670243     9.9e-02
iter: 241  18:07:07  -13.670290     1.0e-02
iter: 242  18:07:28  -13.670296     8.2e-03
iter: 243  18:07:50  -13.670285     9.0e-03
iter: 244  18:08:13  -13.670225     1.0e-01
iter: 245  18:08:34  -13.670266     6.5e-03
iter: 246  18:08:58  -13.670278     3.3e-03
iter: 247  18:09:21  -13.670281     7.9e-03
iter: 248  18:09:45  -13.670279     2.5e-02
iter: 249  18:10:06  -13.670277     1.2e-02
iter: 250  18:10:29  -13.670287     3.8e-03
iter: 251  18:10:51  -13.670310     8.1e-03
iter: 252  18:11:13  -13.670341     1.8e-02
iter: 253  18:11:36  -13.670372     1.5e-02
iter: 254  18:11:59  -13.670407     1.7e-02
iter: 255  18:12:22  -13.670453     1.4e-02
iter: 256  18:12:45  -13.670498     2.9e-02
iter: 257  18:13:07  -13.670423     3.0e-01
iter: 258  18:13:30  -13.670504     3.2e-03
iter: 259  18:13:52  -13.670499     1.5e-03
iter: 260  18:14:14  -13.670451     2.9e-03
iter: 261  18:14:36  -13.670410     1.1e-02
iter: 262  18:14:59  -13.670268     1.3e-01
iter: 263  18:15:20  -13.670315     1.6e-03
iter: 264  18:15:42  -13.670321     1.4e-03
iter: 265  18:16:03  -13.670283     5.2e-03
iter: 266  18:16:25  -13.670140     2.1e-01
iter: 267  18:16:47  -13.670225     6.0e-03
iter: 268  18:17:09  -13.670222     1.5e-03
iter: 269  18:17:32  -13.670199     1.3e-03
iter: 270  18:17:54  -13.670197     4.3e-03
iter: 271  18:18:17  -13.670205     2.9e-04

Unoccupied orbitals converged after 271 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      0.75889    0.00000      0.36942    0.00000
   11      0.78239    0.00000      0.40057    0.00000
   12      0.78324    0.00000      0.43328    0.00000
   13      0.88256    0.00000      0.44274    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     1.201     1.201   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                11.127     0.031   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:                                0.252     0.252   0.0% |
 Hartree integrate/restrict:                 0.527     0.527   0.0% |
 Poisson:                                    2.012     0.112   0.0% |
  Communicate from 1D:                       0.303     0.303   0.0% |
  Communicate from 2D:                       0.285     0.285   0.0% |
  Communicate to 1D:                         0.323     0.323   0.0% |
  Communicate to 2D:                         0.318     0.318   0.0% |
  FFT 1D:                                    0.198     0.198   0.0% |
  FFT 2D:                                    0.472     0.472   0.0% |
 XC 3D grid:                                 8.218     8.218   0.1% |
 vbar:                                       0.085     0.085   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                8801.669     8.648   0.1% |
 Apply hamiltonian:                          2.859     2.859   0.0% |
 Direct Minimisation step:                8776.117   448.838   5.1% |-|
  Get Search Direction:                   5767.779  5767.779  64.9% |-------------------------|
  Gradient unoccupied orbitals:           1158.084   386.211   4.3% |-|
   Apply hamiltonian:                      615.309   615.309   6.9% |--|
   Orthonormalize:                         156.564     0.193   0.0% |
    calc_s_matrix:                          36.466    36.466   0.4% |
    inverse-cholesky:                       40.805    40.805   0.5% |
    projections:                             0.764     0.764   0.0% |
    rotate_psi_s:                           78.336    78.336   0.9% |
  Inner loop:                             1385.383    80.987   0.9% |
   Energy and gradients:                   315.085    11.678   0.1% |
    Unitary gradients:                      24.500    24.500   0.3% |
    e/g grid calculations:                 278.906    13.536   0.2% |
     Apply hamiltonian:                    265.370   265.370   3.0% ||
   Unitary matrix:                           0.033     0.033   0.0% |
   Update Kohn-Sham energy:                989.279     0.178   0.0% |
    Density:                                68.713     0.003   0.0% |
     Atomic density matrices:               10.040    10.040   0.1% |
     Mix:                                   47.169    47.169   0.5% |
     Multipole moments:                      2.454     2.454   0.0% |
     Pseudo density:                         9.047     9.045   0.1% |
      Symmetrize density:                    0.002     0.002   0.0% |
    Hamiltonian:                           920.388     0.797   0.0% |
     Atomic:                                 0.082     0.081   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.148     0.148   0.0% |
     Communicate:                           22.166    22.166   0.2% |
     Hartree integrate/restrict:            30.322    30.322   0.3% |
     New Kinetic Energy:                    79.144    79.144   0.9% |
     Poisson:                              142.456     6.033   0.1% |
      Communicate from 1D:                  22.767    22.767   0.3% |
      Communicate from 2D:                  22.034    22.034   0.2% |
      Communicate to 1D:                    20.041    20.041   0.2% |
      Communicate to 2D:                    23.315    23.315   0.3% |
      FFT 1D:                               13.816    13.816   0.2% |
      FFT 2D:                               34.451    34.451   0.4% |
     XC 3D grid:                           642.390   642.390   7.2% |--|
     vbar:                                   2.884     2.884   0.0% |
  Orthonormalize:                           16.033     0.052   0.0% |
   calc_s_matrix:                            3.733     3.733   0.0% |
   inverse-cholesky:                         4.131     4.131   0.0% |
   projections:                              0.057     0.057   0.0% |
   rotate_psi_s:                             8.061     8.061   0.1% |
 Inner loop:                                13.010     1.379   0.0% |
  Energy and gradients:                      2.716     0.104   0.0% |
   Unitary gradients:                        0.146     0.146   0.0% |
   e/g grid calculations:                    2.466     0.088   0.0% |
    Apply hamiltonian:                       2.378     2.378   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   8.914     0.001   0.0% |
   Density:                                  0.719     0.000   0.0% |
    Atomic density matrices:                 0.141     0.141   0.0% |
    Mix:                                     0.450     0.450   0.0% |
    Multipole moments:                       0.026     0.026   0.0% |
    Pseudo density:                          0.102     0.102   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              8.195     0.003   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:                             0.211     0.211   0.0% |
    Hartree integrate/restrict:              0.257     0.257   0.0% |
    New Kinetic Energy:                      0.697     0.697   0.0% |
    Poisson:                                 1.325     0.060   0.0% |
     Communicate from 1D:                    0.166     0.166   0.0% |
     Communicate from 2D:                    0.222     0.222   0.0% |
     Communicate to 1D:                      0.181     0.181   0.0% |
     Communicate to 2D:                      0.186     0.186   0.0% |
     FFT 1D:                                 0.148     0.148   0.0% |
     FFT 2D:                                 0.362     0.362   0.0% |
    XC 3D grid:                              5.677     5.677   0.1% |
    vbar:                                    0.024     0.024   0.0% |
 Orthonormalize:                             1.035     0.000   0.0% |
  Orthonormalize:                            1.035     0.000   0.0% |
   calc_s_matrix:                            0.222     0.222   0.0% |
   inverse-cholesky:                         0.221     0.221   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.590     0.590   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      73.587    73.587   0.8% |
-------------------------------------------------------------------
Total:                                              8887.585 100.0%

Memory usage: 4.10 GiB
Date: Wed Aug 16 18:18:42 2023
