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

User:   aes38@compute-77
Date:   Mon Aug 21 10:31:38 2023
Arch:   x86_64
Pid:    685602
CWD:    /users/home/aes38/Rydberg/new/water/Real/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {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: 328.10 MiB
  Calculator: 111.46 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: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 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: 328.10 MiB
  Calculator: 111.46 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: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 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 10:32:39    -4.816297  +0.67  -4.80c   -2.0000
iter:   2 10:33:00    -5.302831  -0.09  -4.47c   -2.0000
iter:   3 10:33:19    -5.401572  -0.51  -4.44c   -2.0000
iter:   4 10:33:39    -5.531473  -0.28  -5.04c   -2.0000
iter:   5 10:34:00    -5.606013  +0.57  -4.89c   -2.0000
iter:   6 10:34:18    -5.465964  +1.46  -4.52c   -2.0000
iter:   7 10:34:35    -5.722920  +0.41  -5.23c   -2.0000
iter:   8 10:34:47    -5.731871  +0.30  -3.92    -2.0000
iter:   9 10:35:00    -5.739477  -0.08  -4.43c   -2.0000
iter:  10 10:35:14    -5.744337  -1.20  -4.52c   -2.0000
iter:  11 10:35:28    -5.744361  -0.06  -4.55c   -2.0000
iter:  12 10:35:41    -5.569077  +1.71  -4.53c   -2.0000
iter:  13 10:35:55    -5.748068  -0.82  -4.62c   -2.0000
iter:  14 10:36:05    -5.748663  -1.55  -4.56c   -2.0000
iter:  15 10:36:18    -5.748485c -0.79  -4.76c   -2.0000
iter:  16 10:36:30    -5.743971  +0.14  -4.70c   -2.0000
iter:  17 10:36:37    -5.748818  -0.94  -4.29c   -2.0000
iter:  18 10:36:46    -5.749302  -2.55  -4.36c   -2.0000
iter:  19 10:36:56    -5.749227c -1.37  -4.31c   -2.0000
iter:  20 10:37:08    -5.749317c -1.45  -5.04c   -2.0000
iter:  21 10:37:19    -5.748616c -0.63  -4.94c   -2.0000
iter:  22 10:37:28    -5.749445c -2.90  -4.67c   -2.0000
iter:  23 10:37:31    -5.749451c -3.79  -4.62c   -2.0000
iter:  24 10:37:37    -5.749451c -2.62  -4.81c   -2.0000
iter:  25 10:37:40    -5.749397c -1.77  -4.05c   -2.0000
iter:  26 10:37:44    -5.749458c -3.18  -4.47c   -2.0000
iter:  27 10:37:47    -5.749461c -4.38  -4.84c   -2.0000
iter:  28 10:37:50    -5.749461c -3.79  -4.45c   -2.0000
iter:  29 10:37:54    -5.749461c -3.71  -4.58c   -2.0000
iter:  30 10:37:57    -5.749458c -2.90  -4.41c   -2.0000
iter:  31 10:38:01    -5.749462c -4.97  -4.98c   -2.0000
iter:  32 10:38:04    -5.749462c -5.15  -5.33c   -2.0000
iter:  33 10:38:07    -5.749462c -4.32  -4.81c   -2.0000
iter:  34 10:38:11    -5.749461c -3.85  -4.85c   -2.0000
iter:  35 10:38:14    -5.749462c -5.17  -5.11c   -2.0000
iter:  36 10:38:18    -5.749462c -5.86  -5.63c   -2.0000
iter:  37 10:38:22    -5.749462c -4.96  -5.31c   -2.0000
iter:  38 10:38:25    -5.749462c -4.73  -5.35c   -2.0000
iter:  39 10:38:28    -5.749462c -5.59  -5.84c   -2.0000
iter:  40 10:38:31    -5.749462c -6.19  -5.49c   -2.0000
iter:  41 10:38:35    -5.749462c -6.07  -5.68c   -2.0000
iter:  42 10:38:38    -5.749462c -4.43  -5.26c   -2.0000
iter:  43 10:38:42    -5.749462c -5.87  -5.85c   -2.0000
iter:  44 10:38:45    -5.749462c -6.38  -5.91c   -2.0000
iter:  45 10:38:48    -5.749462c -5.72  -5.69c   -2.0000
iter:  46 10:38:52    -5.749462c -4.86  -5.67c   -2.0000
iter:  47 10:38:55    -5.749462c -6.40  -6.32c   -2.0000
iter:  48 10:38:58    -5.749462c -7.57c -6.47c   -2.0000

Occupied states converged after 176 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  10:38:59  -14.617053     2.3e+00
iter:   2  10:39:00  -14.739581     5.5e+00
iter:   3  10:39:01  -14.797328     7.8e+00
iter:   4  10:39:02  -14.826697     5.4e+00
iter:   5  10:39:03  -14.830090     8.0e+00
iter:   6  10:39:04  -14.809842     4.2e+00
iter:   7  10:39:05  -14.803215     2.6e+00
iter:   8  10:39:06  -14.808020     3.3e+00
iter:   9  10:39:07  -14.828569     1.3e+01
iter:  10  10:39:08  -14.855075     6.2e+00
iter:  11  10:39:09  -14.861180     5.4e+01
iter:  12  10:39:10  -14.887676     3.6e+00
iter:  13  10:39:11  -14.888542     1.7e+00
iter:  14  10:39:12  -14.887489     2.9e+00
iter:  15  10:39:13  -14.836209     1.2e+02
iter:  16  10:39:14  -14.884546     1.1e+01
iter:  17  10:39:15  -14.889191     1.6e-01
iter:  18  10:39:16  -14.886627     4.9e+00
iter:  19  10:39:17  -14.885960     6.7e+00
iter:  20  10:39:18  -14.810610     1.6e+02
iter:  21  10:39:20  -14.887129     4.5e+00
iter:  22  10:39:21  -14.889031     1.0e+00
iter:  23  10:39:21  -14.889688     1.7e-01
iter:  24  10:39:22  -14.889640     7.1e-01
iter:  25  10:39:23  -14.882622     1.8e+01
iter:  26  10:39:24  -14.890004     9.5e-01
iter:  27  10:39:25  -14.890258     3.9e-01
iter:  28  10:39:26  -14.889026     2.8e+00
iter:  29  10:39:27  -14.888379     4.0e+00
iter:  30  10:39:28  -14.889547     9.7e-01
iter:  31  10:39:29  -14.890182     7.7e-02
iter:  32  10:39:30  -14.889780     1.2e-01
iter:  33  10:39:31  -14.887505     6.0e+00
iter:  34  10:39:32  -14.889313     1.8e+00
iter:  35  10:39:33  -14.890082     1.9e-01
iter:  36  10:39:34  -14.890078     3.7e-01
iter:  37  10:39:35  -14.889503     1.6e+00
iter:  38  10:39:36  -14.889762     9.7e-01
iter:  39  10:39:37  -14.890348     1.1e-01
iter:  40  10:39:38  -14.890574     6.0e-02
iter:  41  10:39:39  -14.888408     5.9e+00
iter:  42  10:39:40  -14.890006     1.2e+00
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iter:  89  10:40:28  -14.890298     1.2e-02
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iter: 117  10:40:56  -14.888861     1.1e-01
iter: 118  10:40:58  -14.886880     4.6e+00
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iter: 128  10:41:08  -14.886213     1.6e+00
iter: 129  10:41:09  -14.885418     2.2e+00
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iter: 131  10:41:11  -14.885001     6.6e-01
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iter: 148  10:41:28  -14.886327     2.3e-02
iter: 149  10:41:29  -14.886177     3.7e-01
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iter: 164  10:41:44  -14.882103     5.9e+00
iter: 165  10:41:45  -14.883526     9.5e-01
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iter: 172  10:41:53  -14.882438     1.2e-01
iter: 173  10:41:54  -14.877203     1.4e+01
iter: 174  10:41:56  -14.881951     3.3e-01
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iter: 176  10:41:58  -14.881625     7.4e-01
iter: 177  10:41:59  -14.881448     4.6e-01
iter: 178  10:42:00  -14.880087     2.4e+00
iter: 179  10:42:01  -14.881101     3.0e-02
iter: 180  10:42:02  -14.881153     2.9e-02
iter: 181  10:42:03  -14.880971     1.1e-01
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iter: 184  10:42:06  -14.880371     8.6e-02
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iter: 189  10:42:12  -14.879879     1.8e-02
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iter: 202  10:42:26  -14.879594     6.9e-04
iter: 203  10:42:27  -14.879594     2.2e-03
iter: 204  10:42:29  -14.879594     3.5e-03
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iter: 208  10:42:33  -14.879547     2.7e-02
iter: 209  10:42:34  -14.879466     1.9e-01
iter: 210  10:42:35  -14.879529     2.5e-02
iter: 211  10:42:36  -14.879539     1.7e-03
iter: 212  10:42:38  -14.879532     9.5e-03
iter: 213  10:42:39  -14.879529     1.7e-02
iter: 214  10:42:40  -14.879353     5.0e-01
iter: 215  10:42:41  -14.879524     9.2e-03
iter: 216  10:42:42  -14.879532     7.8e-03
iter: 217  10:42:43  -14.879521     5.9e-02
iter: 218  10:42:44  -14.879509     4.8e-02
iter: 219  10:42:45  -14.879092     1.1e+00
iter: 220  10:42:46  -14.879446     2.9e-02
iter: 221  10:42:47  -14.879455     2.4e-02
iter: 222  10:42:49  -14.879374     2.2e-01
iter: 223  10:42:50  -14.879292     2.9e-01
iter: 224  10:42:51  -14.878601     1.6e+00
iter: 225  10:42:52  -14.878539     4.2e-01
iter: 226  10:42:53  -14.877625     3.8e-01
iter: 227  10:42:54  -14.876016     2.7e+00
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iter: 230  10:42:58  -14.871987     1.8e+01
iter: 231  10:42:58  -14.876368     5.2e+00
iter: 232  10:43:00  -14.877578     9.0e-01
iter: 233  10:43:01  -14.877034     1.2e+00
iter: 234  10:43:02  -14.875601     5.2e+00
iter: 235  10:43:03  -14.875802     2.3e+00
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iter: 237  10:43:05  -14.875156     5.1e+00
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iter: 245  10:43:14  -14.877209     1.2e-01
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iter: 254  10:43:24  -14.877138     1.8e-01
iter: 255  10:43:25  -14.876977     3.6e-01
iter: 256  10:43:26  -14.875924     3.3e+00
iter: 257  10:43:27  -14.876527     1.0e+00
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iter: 259  10:43:29  -14.876895     1.3e-01
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iter: 261  10:43:31  -14.876603     2.5e-01
iter: 262  10:43:32  -14.876666     6.4e-02
iter: 263  10:43:33  -14.876411     4.3e-01
iter: 264  10:43:34  -14.876320     1.5e-01
iter: 265  10:43:35  -14.876470     1.2e-01
iter: 266  10:43:36  -14.876450     4.8e-01
iter: 267  10:43:37  -14.876555     7.3e-02
iter: 268  10:43:38  -14.876538     1.2e-01
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iter: 270  10:43:40  -14.875695     4.7e-01
iter: 271  10:43:41  -14.875963     1.2e-01
iter: 272  10:43:42  -14.876042     1.1e-01
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iter: 276  10:43:46  -14.874526     5.2e-01
iter: 277  10:43:47  -14.874905     6.4e-02
iter: 278  10:43:49  -14.874578     2.6e-01
iter: 279  10:43:49  -14.874298     2.2e-01
iter: 280  10:43:50  -14.874057     1.4e-01
iter: 281  10:43:51  -14.874224     2.8e-02
iter: 282  10:43:52  -14.874070     2.4e-01
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iter: 296  10:44:06  -14.873049     1.5e-02
iter: 297  10:44:07  -14.873064     7.2e-03
iter: 298  10:44:08  -14.873047     1.2e-02
iter: 299  10:44:09  -14.873024     1.2e-02
iter: 300  10:44:10  -14.872943     4.6e-02
iter: 301  10:44:11  -14.872969     5.3e-03
iter: 302  10:44:12  -14.872972     4.6e-03
iter: 303  10:44:13  -14.872954     9.6e-03
iter: 304  10:44:14  -14.872862     1.7e-01
iter: 305  10:44:15  -14.872896     1.1e-02
iter: 306  10:44:16  -14.872893     4.7e-03
iter: 307  10:44:18  -14.872873     1.6e-02
iter: 308  10:44:19  -14.872802     1.6e-01
iter: 309  10:44:20  -14.872853     1.1e-02
iter: 310  10:44:21  -14.872855     8.8e-04
iter: 311  10:44:22  -14.872843     7.0e-03
iter: 312  10:44:23  -14.872835     6.0e-03
iter: 313  10:44:23  -14.872756     1.6e-01
iter: 314  10:44:24  -14.872813     1.8e-03
iter: 315  10:44:25  -14.872814     2.7e-03
iter: 316  10:44:26  -14.872800     1.2e-02
iter: 317  10:44:28  -14.872769     5.2e-02
iter: 318  10:44:28  -14.872775     3.2e-03
iter: 319  10:44:29  -14.872768     2.2e-03
iter: 320  10:44:30  -14.872755     8.9e-03
iter: 321  10:44:31  -14.872704     1.1e-01
iter: 322  10:44:32  -14.872736     6.2e-03
iter: 323  10:44:33  -14.872736     1.7e-03
iter: 324  10:44:34  -14.872727     7.5e-03
iter: 325  10:44:35  -14.872710     2.2e-02
iter: 326  10:44:36  -14.872704     8.3e-03
iter: 327  10:44:37  -14.872703     9.9e-04
iter: 328  10:44:38  -14.872698     3.2e-03
iter: 329  10:44:39  -14.872687     1.1e-02
iter: 330  10:44:40  -14.872673     9.9e-03
iter: 331  10:44:42  -14.872680     1.7e-03
iter: 332  10:44:43  -14.872680     1.3e-03
iter: 333  10:44:44  -14.872674     4.5e-03

Unoccupied orbitals did not converge after 333 iterations

Converged after 48 iterations.

Dipole moment: (-0.000000, 0.000042, 0.337556) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.739238)
   1 H  ( 0.000000,  0.000000, -0.009960)
   2 H  ( 0.000000,  0.000000, -0.009962)

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

Kinetic:        +17.215353
Potential:      -14.728303
External:        +0.000000
XC:              -8.574445
Entropy (-ST):   +0.000000
Local:           +0.337933
SIC:             +0.000000
--------------------------
Free energy:     -5.749462
Extrapolated:    -5.749462

Spin contamination: 0.010793 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.49862    1.00000    -32.24342    1.00000
    1    -17.96750    1.00000    -18.87830    1.00000
    2    -14.50380    1.00000    -15.42895    1.00000
    3    -11.57311    0.00000    -15.34250    1.00000
    4     -2.09661    0.00000     -3.40690    0.00000
    5     -0.06002    0.00000     -1.82277    1.00000
    6      0.15977    0.00000     -0.61200    0.00000
    7      0.34778    0.00000     -0.52244    0.00000
    8      0.46769    0.00000     -0.27337    0.00000
    9      0.59997    0.00000     -0.12350    0.00000
   10      0.76124    0.00000      0.12282    0.00000
   11      0.78673    0.00000      0.20154    0.00000
   12      0.79269    0.00000      0.22473    0.00000
   13      0.85217    0.00000      0.38868    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.126     0.126   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.944     0.009   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.054     0.054   0.0% |
 Hartree integrate/restrict:                 0.067     0.067   0.0% |
 Poisson:                                    0.372     0.022   0.0% |
  Communicate from 1D:                       0.047     0.047   0.0% |
  Communicate from 2D:                       0.045     0.045   0.0% |
  Communicate to 1D:                         0.063     0.063   0.0% |
  Communicate to 2D:                         0.060     0.060   0.0% |
  FFT 1D:                                    0.044     0.044   0.0% |
  FFT 2D:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 1.427     1.427   0.2% |
 vbar:                                       0.015     0.015   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 780.350     0.645   0.1% |
 Apply hamiltonian:                          0.197     0.197   0.0% |
 Direct Minimisation step:                 777.104    23.916   3.0% ||
  Get Search Direction:                    285.001   285.001  36.1% |-------------|
  Gradient unoccupied orbitals:             92.983    33.988   4.3% |-|
   Apply hamiltonian:                       41.374    41.374   5.2% |-|
   Orthonormalize:                          17.621     0.137   0.0% |
    calc_s_matrix:                           4.480     4.480   0.6% |
    inverse-cholesky:                        2.111     2.111   0.3% |
    projections:                             0.065     0.065   0.0% |
    rotate_psi_s:                           10.827    10.827   1.4% ||
  Inner loop:                              372.596    12.979   1.6% ||
   Energy and gradients:                    35.405     1.795   0.2% |
    Unitary gradients:                       4.059     4.059   0.5% |
    e/g grid calculations:                  29.551     1.483   0.2% |
     Apply hamiltonian:                     28.067    28.067   3.6% ||
   Unitary matrix:                           0.086     0.086   0.0% |
   Update Kohn-Sham energy:                324.126     0.010   0.0% |
    Density:                                16.381     0.006   0.0% |
     Atomic density matrices:                1.214     1.214   0.2% |
     Mix:                                   12.543    12.543   1.6% ||
     Multipole moments:                      0.029     0.029   0.0% |
     Pseudo density:                         2.590     2.585   0.3% |
      Symmetrize density:                    0.005     0.005   0.0% |
    Hamiltonian:                           307.735     0.554   0.1% |
     Atomic:                                 0.050     0.049   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.060     0.060   0.0% |
     Communicate:                           10.675    10.675   1.4% ||
     Hartree integrate/restrict:            10.709    10.709   1.4% ||
     New Kinetic Energy:                     8.078     8.078   1.0% |
     Poisson:                               53.482     2.417   0.3% |
      Communicate from 1D:                   7.834     7.834   1.0% |
      Communicate from 2D:                   8.041     8.041   1.0% |
      Communicate to 1D:                     7.439     7.439   0.9% |
      Communicate to 2D:                     8.042     8.042   1.0% |
      FFT 1D:                                6.268     6.268   0.8% |
      FFT 2D:                               13.440    13.440   1.7% ||
     XC 3D grid:                           222.674   222.674  28.2% |----------|
     vbar:                                   1.455     1.455   0.2% |
  Orthonormalize:                            2.608     0.021   0.0% |
   calc_s_matrix:                            0.687     0.687   0.1% |
   inverse-cholesky:                         0.352     0.352   0.0% |
   projections:                              0.010     0.010   0.0% |
   rotate_psi_s:                             1.538     1.538   0.2% |
 Inner loop:                                 2.332     0.183   0.0% |
  Energy and gradients:                      0.270     0.010   0.0% |
   Unitary gradients:                        0.032     0.032   0.0% |
   e/g grid calculations:                    0.228     0.010   0.0% |
    Apply hamiltonian:                       0.218     0.218   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.879     0.000   0.0% |
   Density:                                  0.095     0.000   0.0% |
    Atomic density matrices:                 0.009     0.009   0.0% |
    Mix:                                     0.072     0.072   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.014     0.014   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.783     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:                             0.053     0.053   0.0% |
    Hartree integrate/restrict:              0.045     0.045   0.0% |
    New Kinetic Energy:                      0.046     0.046   0.0% |
    Poisson:                                 0.223     0.012   0.0% |
     Communicate from 1D:                    0.038     0.038   0.0% |
     Communicate from 2D:                    0.035     0.035   0.0% |
     Communicate to 1D:                      0.033     0.033   0.0% |
     Communicate to 2D:                      0.035     0.035   0.0% |
     FFT 1D:                                 0.021     0.021   0.0% |
     FFT 2D:                                 0.049     0.049   0.0% |
    XC 3D grid:                              1.403     1.403   0.2% |
    vbar:                                    0.011     0.011   0.0% |
 Orthonormalize:                             0.073     0.000   0.0% |
  Orthonormalize:                            0.073     0.001   0.0% |
   calc_s_matrix:                            0.022     0.022   0.0% |
   inverse-cholesky:                         0.008     0.008   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.041     0.041   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.034     8.034   1.0% |
-------------------------------------------------------------------
Total:                                               790.456 100.0%

Memory usage: 1.07 GiB
Date: Mon Aug 21 10:44:49 2023
