
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-46
Date:   Sun Oct 22 22:55:10 2023
Arch:   x86_64
Pid:    1262460
CWD:    /users/home/aes38/Rydberg/new/water/Real/fourthext/sd
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
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: 181.09 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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': 'sd'},
                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: 1e-06 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: Steepest Descent
       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: 238.92 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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         iter
                         energy  eigst   dens             inner loop
iter:   1 22:55:30    -3.492324  +0.68  -4.16c   -2.0000          11
iter:   2 22:55:35    -3.831547  +0.28  -4.00c   -2.0000           8
iter:   3 22:55:41    -3.949306  -0.03  -4.57c   -2.0000          10
iter:   4 22:55:46    -4.009575  -0.29  -4.07c   -2.0000           8
iter:   5 22:55:51    -4.049649  -0.51  -3.67    -2.0000           9
iter:   6 22:55:56    -4.081278  -0.68  -3.70    -2.0000           7
iter:   7 22:56:01    -4.108890  -0.81  -4.34c   -2.0000           9
iter:   8 22:56:05    -4.134338  -0.91  -4.23c   -2.0000           7
iter:   9 22:56:10    -4.158453  -0.98  -4.51c   -2.0000           9
iter:  10 22:56:14    -4.181627  -1.04  -4.58c   -2.0000           7
iter:  11 22:56:21    -4.204052  -1.08  -4.52c   -2.0000           9
iter:  12 22:56:24    -4.225823  -1.11  -3.57    -2.0000           6
iter:  13 22:56:27    -4.246985  -1.13  -3.21    -2.0000           6
iter:  14 22:56:32    -4.267561  -1.15  -4.01c   -2.0000           8
iter:  15 22:56:35    -4.287557  -1.17  -3.83    -2.0000           6
iter:  16 22:56:40    -4.306977  -1.19  -3.67    -2.0000           9
iter:  17 22:56:43    -4.325819  -1.21  -4.00    -2.0000           6
iter:  18 22:56:46    -4.344081  -1.22  -4.08c   -2.0000           6
iter:  19 22:56:51    -4.361762  -1.24  -4.26c   -2.0000           8
iter:  20 22:56:55    -4.378859  -1.26  -4.13c   -2.0000           6
iter:  21 22:57:00    -4.395374  -1.27  -2.69    -2.0000           8
iter:  22 22:57:03    -4.411307  -1.29  -4.20c   -2.0000           6
iter:  23 22:57:07    -4.426661  -1.31  -4.19c   -2.0000           7
iter:  24 22:57:12    -4.441440  -1.32  -4.24c   -2.0000           8
iter:  25 22:57:15    -4.455650  -1.34  -4.31c   -2.0000           6
iter:  26 22:57:18    -4.469298  -1.36  -4.30c   -2.0000           6
iter:  27 22:57:23    -4.482392  -1.38  -3.58    -2.0000           8
iter:  28 22:57:26    -4.494942  -1.40  -4.40c   -2.0000           6
iter:  29 22:57:29    -4.506958  -1.42  -4.36c   -2.0000           6
iter:  30 22:57:34    -4.518452  -1.44  -4.26c   -2.0000           8
iter:  31 22:57:38    -4.529436  -1.46  -4.46c   -2.0000           6
iter:  32 22:57:41    -4.539923  -1.48  -4.42c   -2.0000           6
iter:  33 22:57:46    -4.549927  -1.50  -4.26c   -2.0000           8
iter:  34 22:57:49    -4.559463  -1.52  -4.47c   -2.0000           6
iter:  35 22:57:53    -4.568544  -1.55  -4.46c   -2.0000           6
iter:  36 22:57:57    -4.577187  -1.57  -4.19c   -2.0000           8
iter:  37 22:58:01    -4.585406  -1.59  -4.27c   -2.0000           6
iter:  38 22:58:05    -4.593217  -1.61  -3.78    -2.0000           8
iter:  39 22:58:09    -4.600636  -1.64  -3.68    -2.0000           8
iter:  40 22:58:14    -4.607676  -1.66  -3.51    -2.0000           8
iter:  41 22:58:19    -4.614355  -1.68  -4.24c   -2.0000           9
iter:  42 22:58:22    -4.620687  -1.71  -4.35c   -2.0000           6
iter:  43 22:58:25    -4.626687  -1.73  -4.38c   -2.0000           6
iter:  44 22:58:30    -4.632369  -1.76  -3.70    -2.0000           8
iter:  45 22:58:33    -4.637748  -1.78  -4.21c   -2.0000           6
iter:  46 22:58:36    -4.642838  -1.80  -3.88    -2.0000           6
iter:  47 22:58:41    -4.647653  -1.83  -4.16c   -2.0000           8
iter:  48 22:58:46    -4.652206  -1.85  -3.43    -2.0000           9
iter:  49 22:58:50    -4.656508  -1.88  -4.22c   -2.0000           6
iter:  50 22:58:53    -4.660574  -1.90  -4.17c   -2.0000           6
iter:  51 22:58:58    -4.664415  -1.93  -3.32    -2.0000           8
iter:  52 22:59:01    -4.668042  -1.95  -3.66    -2.0000           6
iter:  53 22:59:05    -4.671466  -1.98  -3.70    -2.0000           6
iter:  54 22:59:12    -4.674698  -2.00  -3.90    -2.0000           9
iter:  55 22:59:15    -4.677748  -2.03  -3.58    -2.0000           6
iter:  56 22:59:20    -4.680626  -2.06  -3.86    -2.0000           8
iter:  57 22:59:23    -4.683340  -2.08  -4.87c   -2.0000           7
iter:  58 22:59:28    -4.685901  -2.11  -3.20    -2.0000           9
iter:  59 22:59:32    -4.688315  -2.13  -3.39    -2.0000           6
iter:  60 22:59:35    -4.690591  -2.16  -3.11    -2.0000           6
iter:  61 22:59:40    -4.692738  -2.18  -4.20c   -2.0000           8
iter:  62 22:59:43    -4.694761  -2.21  -4.10c   -2.0000           6
iter:  63 22:59:47    -4.696668c -2.24  -4.51c   -2.0000           7
iter:  64 22:59:53    -4.698466c -2.26  -4.17c   -2.0000           8
iter:  65 23:00:24    -4.700159c -2.29  -3.97    -2.0000          56
iter:  66 23:00:28    -4.701756c -2.31  -4.01c   -2.0000           6
iter:  67 23:00:33    -4.703260c -2.34  -4.44c   -2.0000           8
iter:  68 23:00:37    -4.704677c -2.37  -4.26c   -2.0000           6
iter:  69 23:00:41    -4.706013c -2.39  -4.79c   -2.0000           8
iter:  70 23:00:45    -4.707271c -2.42  -3.79    -2.0000           7
iter:  71 23:00:48    -4.708457c -2.44  -4.80c   -2.0000           5
iter:  72 23:00:52    -4.709574c -2.47  -4.74c   -2.0000           7
iter:  73 23:00:55    -4.710626c -2.50  -4.66c   -2.0000           5
iter:  74 23:00:59    -4.711617c -2.52  -3.92    -2.0000           7
iter:  75 23:01:02    -4.712551c -2.55  -4.70c   -2.0000           5
iter:  76 23:01:06    -4.713431c -2.57  -4.63c   -2.0000           7
iter:  77 23:01:09    -4.714260c -2.60  -4.62c   -2.0000           5
iter:  78 23:01:09    -4.715041c -2.62  -3.32    -2.0000           1
iter:  79 23:01:14    -4.715777c -2.65  -3.57    -2.0000           9
iter:  80 23:01:15    -4.716470c -2.68  -3.35    -2.0000           1
iter:  81 23:01:19    -4.717124c -2.70  -4.40c   -2.0000           6
iter:  82 23:01:19    -4.717739c -2.73  -3.38    -2.0000           1
iter:  83 23:01:23    -4.718319c -2.75  -4.38c   -2.0000           6
iter:  84 23:01:27    -4.718865c -2.78  -4.09c   -2.0000           7
iter:  85 23:01:27    -4.719380c -2.81  -3.42    -2.0000           1
iter:  86 23:01:30    -4.719865c -2.83  -4.32c   -2.0000           5
iter:  87 23:01:31    -4.720322c -2.86  -3.45    -2.0000           1
iter:  88 23:01:34    -4.720753c -2.88  -4.34c   -2.0000           5
iter:  89 23:01:35    -4.721159c -2.91  -3.47    -2.0000           1
iter:  90 23:01:39    -4.721542c -2.93  -4.20c   -2.0000           7
iter:  91 23:01:39    -4.721902c -2.96  -3.50    -2.0000           1
iter:  92 23:01:42    -4.722242c -2.99  -4.30c   -2.0000           5
iter:  93 23:01:43    -4.722563c -3.01  -3.53    -2.0000           1
iter:  94 23:01:47    -4.722865c -3.04  -3.49    -2.0000           7
iter:  95 23:01:47    -4.723149c -3.06  -3.56    -2.0000           1
iter:  96 23:01:50    -4.723418c -3.09  -4.35c   -2.0000           5
iter:  97 23:01:51    -4.723671c -3.11  -3.58    -2.0000           1
iter:  98 23:01:54    -4.723909c -3.14  -4.36c   -2.0000           5
iter:  99 23:01:54    -4.724134c -3.16  -3.61    -2.0000           1
iter: 100 23:01:58    -4.724346c -3.19  -3.42    -2.0000           7
iter: 101 23:01:59    -4.724546c -3.22  -3.64    -2.0000           1
iter: 102 23:02:02    -4.724735c -3.24  -4.45c   -2.0000           5
iter: 103 23:02:03    -4.724913c -3.27  -3.66    -2.0000           1
iter: 104 23:02:05    -4.725080c -3.29  -4.47c   -2.0000           5
iter: 105 23:02:06    -4.725238c -3.32  -3.69    -2.0000           1
iter: 106 23:02:07    -4.725388c -3.34  -3.70    -2.0000           1
iter: 107 23:02:13    -4.725528c -3.37  -5.12c   -2.0000           8
iter: 108 23:02:13    -4.725661c -3.39  -3.73    -2.0000           1
iter: 109 23:02:14    -4.725786c -3.42  -3.74    -2.0000           1
iter: 110 23:02:17    -4.725905c -3.44  -4.29c   -2.0000           5
iter: 111 23:02:18    -4.726016c -3.47  -3.77    -2.0000           1
iter: 112 23:02:18    -4.726121c -3.49  -3.78    -2.0000           1
iter: 113 23:02:23    -4.726221c -3.52  -4.56c   -2.0000           8
iter: 114 23:02:23    -4.726314c -3.54  -3.81    -2.0000           1
iter: 115 23:02:24    -4.726403c -3.57  -3.82    -2.0000           1
iter: 116 23:02:28    -4.726486c -3.59  -4.36c   -2.0000           5
iter: 117 23:02:29    -4.726565c -3.62  -3.85    -2.0000           1
iter: 118 23:02:30    -4.726640c -3.64  -3.86    -2.0000           1
iter: 119 23:02:34    -4.726710c -3.67  -4.92c   -2.0000           8
iter: 120 23:02:35    -4.726776c -3.69  -3.88    -2.0000           1
iter: 121 23:02:36    -4.726839c -3.72  -3.90    -2.0000           1
iter: 122 23:02:38    -4.726898c -3.74  -4.35c   -2.0000           5
iter: 123 23:02:39    -4.726954c -3.77  -3.92    -2.0000           1
iter: 124 23:02:40    -4.727006c -3.79  -3.93    -2.0000           1
iter: 125 23:02:41    -4.727056c -3.82  -3.95    -2.0000           1
iter: 126 23:02:45    -4.727103c -3.84  -4.54c   -2.0000           8
iter: 127 23:02:46    -4.727148c -3.86  -3.97    -2.0000           1
iter: 128 23:02:46    -4.727190c -3.89  -3.98    -2.0000           1
iter: 129 23:02:47    -4.727229c -3.91  -4.00    -2.0000           1
iter: 130 23:02:50    -4.727267c -3.94  -4.38c   -2.0000           5
iter: 131 23:02:51    -4.727302c -3.96  -4.02c   -2.0000           1
iter: 132 23:02:51    -4.727336c -3.99  -4.03c   -2.0000           1
iter: 133 23:02:52    -4.727367c -4.01  -4.05c   -2.0000           1
iter: 134 23:02:57    -4.727397c -4.03  -4.89c   -2.0000           8
iter: 135 23:02:58    -4.727426c -4.06  -4.07c   -2.0000           1
iter: 136 23:02:58    -4.727452c -4.08  -4.08c   -2.0000           1
iter: 137 23:02:59    -4.727478c -4.11  -4.09c   -2.0000           1
iter: 138 23:03:00    -4.727501c -4.13  -4.11c   -2.0000           1
iter: 139 23:03:02    -4.727524c -4.15  -4.37c   -2.0000           5
iter: 140 23:03:03    -4.727546c -4.18  -4.13c   -2.0000           1
iter: 141 23:03:04    -4.727566c -4.20  -4.14c   -2.0000           1
iter: 142 23:03:05    -4.727585c -4.23  -4.15c   -2.0000           1
iter: 143 23:03:05    -4.727603c -4.25  -4.17c   -2.0000           1
iter: 144 23:03:06    -4.727620c -4.28  -4.18c   -2.0000           1
iter: 145 23:03:10    -4.727636c -4.30  -3.49    -2.0000           7
iter: 146 23:03:11    -4.727651c -4.32  -4.20c   -2.0000           1
iter: 147 23:03:11    -4.727666c -4.35  -4.21c   -2.0000           1
iter: 148 23:03:12    -4.727680c -4.37  -4.23c   -2.0000           1
iter: 149 23:03:13    -4.727693c -4.40  -4.24c   -2.0000           1
iter: 150 23:03:13    -4.727705c -4.42  -4.25c   -2.0000           1
iter: 151 23:03:18    -4.727717c -4.44  -4.12c   -2.0000           9
iter: 152 23:03:19    -4.727728c -4.47  -4.27c   -2.0000           1
iter: 153 23:03:20    -4.727738c -4.49  -4.28c   -2.0000           1
iter: 154 23:03:20    -4.727748c -4.51  -4.30c   -2.0000           1
iter: 155 23:03:21    -4.727757c -4.54  -4.31c   -2.0000           1
iter: 156 23:03:26    -4.727766c -4.56  -4.14c   -2.0000           8
iter: 157 23:03:26    -4.727775c -4.58  -4.33c   -2.0000           1
iter: 158 23:03:27    -4.727782c -4.61  -4.34c   -2.0000           1
iter: 159 23:03:28    -4.727790c -4.63  -4.35c   -2.0000           1
iter: 160 23:03:28    -4.727797c -4.65  -4.37c   -2.0000           1
iter: 161 23:03:33    -4.727804c -4.67  -3.43    -2.0000           9
iter: 162 23:03:34    -4.727810c -4.70  -4.39c   -2.0000           1
iter: 163 23:03:35    -4.727816c -4.72  -4.40c   -2.0000           1
iter: 164 23:03:36    -4.727822c -4.75  -4.41c   -2.0000           1
iter: 165 23:03:36    -4.727828c -4.77  -4.42c   -2.0000           1
iter: 166 23:03:37    -4.727833c -4.79  -4.43c   -2.0000           1
iter: 167 23:03:41    -4.727838c -4.81  -4.45c   -2.0000           7
iter: 168 23:03:41    -4.727842c -4.83  -4.46c   -2.0000           1
iter: 169 23:03:42    -4.727847c -4.86  -4.47c   -2.0000           1
iter: 170 23:03:43    -4.727851c -4.88  -4.48c   -2.0000           1
iter: 171 23:03:44    -4.727855c -4.91  -4.49c   -2.0000           1
iter: 172 23:03:44    -4.727859c -4.93  -4.50c   -2.0000           1
iter: 173 23:03:46    -4.727862c -4.95  -4.51c   -2.0000           1
iter: 174 23:03:51    -4.727866c -4.97  -3.84    -2.0000           9
iter: 175 23:03:52    -4.727869c -4.99  -4.53c   -2.0000           1
iter: 176 23:03:52    -4.727872c -5.02  -4.54c   -2.0000           1
iter: 177 23:03:53    -4.727875c -5.04  -4.56c   -2.0000           1
iter: 178 23:03:54    -4.727878c -5.06  -4.57c   -2.0000           1
iter: 179 23:03:58    -4.727880c -5.08  -4.71c   -2.0000           8
iter: 180 23:03:59    -4.727883c -5.10  -4.59c   -2.0000           1
iter: 181 23:04:00    -4.727885c -5.13  -4.60c   -2.0000           1
iter: 182 23:04:00    -4.727887c -5.15  -4.61c   -2.0000           1
iter: 183 23:04:01    -4.727889c -5.17  -4.62c   -2.0000           1
iter: 184 23:04:02    -4.727891c -5.19  -4.63c   -2.0000           1
iter: 185 23:04:02    -4.727893c -5.22  -4.65c   -2.0000           1
iter: 186 23:04:03    -4.727895c -5.24  -4.66c   -2.0000           1
iter: 187 23:04:06    -4.727897c -5.25  -4.39c   -2.0000           5
iter: 188 23:04:07    -4.727899c -5.27  -4.67c   -2.0000           1
iter: 189 23:04:07    -4.727900c -5.30  -4.69c   -2.0000           1
iter: 190 23:04:08    -4.727902c -5.32  -4.70c   -2.0000           1
iter: 191 23:04:09    -4.727903c -5.34  -4.71c   -2.0000           1
iter: 192 23:04:10    -4.727905c -5.37  -4.72c   -2.0000           1
iter: 193 23:04:11    -4.727906c -5.39  -4.73c   -2.0000           1
iter: 194 23:04:12    -4.727907c -5.41  -4.74c   -2.0000           1
iter: 195 23:04:13    -4.727908c -5.43  -4.75c   -2.0000           1
iter: 196 23:04:16    -4.727909c -5.44  -4.33c   -2.0000           5
iter: 197 23:04:17    -4.727910c -5.46  -4.77c   -2.0000           1
iter: 198 23:04:18    -4.727911c -5.49  -4.78c   -2.0000           1
iter: 199 23:04:19    -4.727912c -5.51  -4.79c   -2.0000           1
iter: 200 23:04:20    -4.727913c -5.53  -4.80c   -2.0000           1
iter: 201 23:04:21    -4.727914c -5.55  -4.81c   -2.0000           1
iter: 202 23:04:21    -4.727915c -5.58  -4.82c   -2.0000           1
iter: 203 23:04:22    -4.727916c -5.60  -4.84c   -2.0000           1
iter: 204 23:04:23    -4.727917c -5.62  -4.85c   -2.0000           1
iter: 205 23:04:26    -4.727917c -5.62  -4.21c   -2.0000           5
iter: 206 23:04:26    -4.727918c -5.64  -4.86c   -2.0000           1
iter: 207 23:04:27    -4.727919c -5.66  -4.87c   -2.0000           1
iter: 208 23:04:28    -4.727919c -5.68  -4.88c   -2.0000           1
iter: 209 23:04:29    -4.727920c -5.71  -4.89c   -2.0000           1
iter: 210 23:04:29    -4.727921c -5.73  -4.90c   -2.0000           1
iter: 211 23:04:30    -4.727921c -5.75  -4.91c   -2.0000           1
iter: 212 23:04:31    -4.727922c -5.77  -4.92c   -2.0000           1
iter: 213 23:04:31    -4.727922c -5.79  -4.94c   -2.0000           1
iter: 214 23:04:32    -4.727923c -5.81  -4.95c   -2.0000           1
iter: 215 23:04:33    -4.727923c -5.83  -4.96c   -2.0000           1
iter: 216 23:04:37    -4.727924c -5.77  -4.24c   -2.0000           7
iter: 217 23:04:37    -4.727924c -5.80  -4.94c   -2.0000           1
iter: 218 23:04:38    -4.727924c -5.82  -4.96c   -2.0000           1
iter: 219 23:04:39    -4.727925c -5.85  -4.98c   -2.0000           1
iter: 220 23:04:40    -4.727925c -5.87  -4.99c   -2.0000           1
iter: 221 23:04:40    -4.727926c -5.89  -5.00c   -2.0000           1
iter: 222 23:04:41    -4.727926c -5.91  -5.01c   -2.0000           1
iter: 223 23:04:42    -4.727926c -5.93  -5.02c   -2.0000           1
iter: 224 23:04:42    -4.727927c -5.95  -5.03c   -2.0000           1
iter: 225 23:04:43    -4.727927c -5.97  -5.04c   -2.0000           1
iter: 226 23:04:44    -4.727927c -5.99  -5.05c   -2.0000           1
iter: 227 23:04:45    -4.727928c -6.01c -5.06c   -2.0000           1

Occupied states converged after 957 e/g evaluations
Unoccupied states are not converged.

Converged after 227 iterations.

Dipole moment: (-0.004182, -0.000494, -0.495073) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.684981)
   1 H  ( 0.000000,  0.000000,  0.006224)
   2 H  ( 0.000000,  0.000000,  0.006225)

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

Kinetic:        +11.848196
Potential:      -10.567370
External:        +0.000000
XC:              -6.346999
Entropy (-ST):   +0.000000
Local:           +0.338246
SIC:             +0.000000
--------------------------
Free energy:     -4.727928
Extrapolated:    -4.727928

Spin contamination: 0.021299 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.78753    1.00000    -34.40389    1.00000
    1    -20.43268    1.00000    -20.99205    1.00000
    2    -16.36914    1.00000    -17.41310    1.00000
    3    -13.44214    0.00000    -17.17432    1.00000
    4     -2.94044    0.00000     -3.94848    0.00000
    5     -0.42139    0.00000     -1.60959    1.00000
    6      0.36483    0.00000     -1.54815    0.00000
    7      0.41726    0.00000     -0.55658    0.00000
    8      0.63286    0.00000     -0.28760    0.00000
    9      0.74166    0.00000      0.10961    0.00000
   10      0.79987    0.00000      0.24061    0.00000
   11      0.87304    0.00000      0.28865    0.00000
   12      0.89106    0.00000      0.29440    0.00000
   13      1.42890    0.00000      0.31517    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.025     0.025   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.451     0.001   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:                                0.039     0.039   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.102     0.004   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.016     0.016   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.019     0.019   0.0% |
  FFT 1D:                                    0.005     0.005   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.288     0.288   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 571.131     0.777   0.1% |
 Apply hamiltonian:                          0.032     0.032   0.0% |
 Density:                                    0.019     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.016     0.016   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 569.849    13.093   2.3% ||
  Get Search Direction:                     19.877    19.877   3.4% ||
  Inner loop:                              533.091    20.915   3.6% ||
   Energy and gradients:                    42.823     3.184   0.6% |
    Unitary gradients:                       6.608     6.608   1.1% |
    e/g grid calculations:                  33.031     3.110   0.5% |
     Apply hamiltonian:                     29.921    29.921   5.2% |-|
   Unitary matrix:                           0.374     0.374   0.1% |
   Update Kohn-Sham energy:                468.979     0.045   0.0% |
    Density:                                20.250     0.021   0.0% |
     Atomic density matrices:                1.610     1.610   0.3% |
     Mix:                                   15.346    15.346   2.7% ||
     Multipole moments:                      0.465     0.465   0.1% |
     Pseudo density:                         2.808     2.789   0.5% |
      Symmetrize density:                    0.019     0.019   0.0% |
    Hamiltonian:                           448.684     1.231   0.2% |
     Atomic:                                 0.196     0.193   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.306     0.306   0.1% |
     Communicate:                           34.564    34.564   6.0% |-|
     Hartree integrate/restrict:            14.771    14.771   2.6% ||
     New Kinetic Energy:                     8.507     8.507   1.5% ||
     Poisson:                               96.530     3.652   0.6% |
      Communicate from 1D:                  22.752    22.752   3.9% |-|
      Communicate from 2D:                  16.824    16.824   2.9% ||
      Communicate to 1D:                    17.332    17.332   3.0% ||
      Communicate to 2D:                    20.046    20.046   3.5% ||
      FFT 1D:                                5.348     5.348   0.9% |
      FFT 2D:                               10.577    10.577   1.8% ||
     XC 3D grid:                           290.732   290.732  50.4% |-------------------|
     vbar:                                   1.847     1.847   0.3% |
  Orthonormalize:                            3.788     0.081   0.0% |
   calc_s_matrix:                            0.673     0.673   0.1% |
   inverse-cholesky:                         0.663     0.663   0.1% |
   projections:                              0.058     0.058   0.0% |
   rotate_psi_s:                             2.313     2.313   0.4% |
 Hamiltonian:                                0.435     0.001   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:                               0.036     0.036   0.0% |
  Hartree integrate/restrict:                0.015     0.015   0.0% |
  New Kinetic Energy:                        0.007     0.007   0.0% |
  Poisson:                                   0.085     0.004   0.0% |
   Communicate from 1D:                      0.018     0.018   0.0% |
   Communicate from 2D:                      0.015     0.015   0.0% |
   Communicate to 1D:                        0.014     0.014   0.0% |
   Communicate to 2D:                        0.017     0.017   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.289     0.289   0.1% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.018     0.000   0.0% |
  Orthonormalize:                            0.018     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.010     0.010   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.174     5.174   0.9% |
-------------------------------------------------------------------
Total:                                               576.783 100.0%

Memory usage: 380.71 MiB
Date: Sun Oct 22 23:04:47 2023
