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

User:   aes38@compute-28
Date:   Tue Oct 17 18:31:47 2023
Arch:   x86_64
Pid:    567826
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fourthext/spinflip
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:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.3)
scipy:  /users/home/eojons/easybuild/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.0)
libxc:  5.1.6
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/Real/fourthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  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}
  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: 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.)

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 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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: 132.80 MiB
  Calculator: 36.57 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 10.23 MiB
      Arrays: 10.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 12.51 MiB
      Arrays psit_nG: 10.61 MiB
      Eigensolver: 1.89 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 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': 'l-bfgs', 'memory': 3},
                use_prec: True}
  xc: TPSS

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.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

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 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 grid
  Using the TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 179.13 MiB
  Calculator: 37.71 MiB
    Density: 13.83 MiB
      Arrays: 13.77 MiB
      Localized functions: 0.06 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.37 MiB
      Arrays: 10.23 MiB
      XC: 1.14 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 12.51 MiB
      Arrays psit_nG: 10.61 MiB
      Eigensolver: 1.89 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 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 18:32:25    -7.177362  -0.59  -3.82    -2.0000           5
iter:   2 18:32:41    -7.185604  -1.03  -4.18c   -2.0000           8
iter:   3 18:32:58    -7.184475  -0.45  -3.63    -2.0000           8
iter:   4 18:33:04    -7.186525c -1.12  -4.47c   -2.0000           3
iter:   5 18:33:19    -7.186784c -1.28  -3.09    -2.0000           7
iter:   6 18:33:29    -7.187149c -1.36  -4.55c   -2.0000           5
iter:   7 18:33:40    -7.187283c -1.45  -4.22c   -2.0000           5
iter:   8 18:33:54    -7.187492c -1.69  -4.19c   -2.0000           7
iter:   9 18:34:01    -7.187525c -1.70  -4.56c   -2.0000           3
iter:  10 18:34:13    -7.187489c -1.45  -3.37    -2.0000           6
iter:  11 18:34:16    -7.187345c -1.34  -3.51    -2.0000           1
iter:  12 18:34:20    -7.187520c -1.91  -4.35c   -2.0000           2
iter:  13 18:34:23    -7.187609c -2.49  -4.07c   -2.0000           1
iter:  14 18:34:27    -7.187615c -2.73  -4.20c   -2.0000           2
iter:  15 18:34:40    -7.187608c -2.55  -3.72    -2.0000           6
iter:  16 18:34:44    -7.187606c -2.18  -4.10c   -2.0000           2
iter:  17 18:34:47    -7.187622c -2.89  -4.55c   -2.0000           1
iter:  18 18:35:00    -7.187622c -2.96  -3.33    -2.0000           6
iter:  19 18:35:02    -7.187622c -3.05  -4.63c   -2.0000           1
iter:  20 18:35:19    -7.187619c -2.71  -4.60c   -2.0000           8
iter:  21 18:35:21    -7.187618c -2.88  -4.59c   -2.0000           1
iter:  22 18:35:36    -7.187621c -3.27  -4.83c   -2.0000           7
iter:  23 18:35:38    -7.187626c -4.03  -4.81c   -2.0000           1
iter:  24 18:35:53    -7.187625c -3.47  -4.82c   -2.0000           7
iter:  25 18:35:55    -7.187626c -4.24  -4.77c   -2.0000           1
iter:  26 18:36:10    -7.187624c -3.16  -5.05c   -2.0000           7
iter:  27 18:36:12    -7.187626c -4.19  -4.61c   -2.0000           1
iter:  28 18:36:27    -7.187621c -3.45  -4.69c   -2.0000           7
iter:  29 18:36:29    -7.187627c -4.04  -4.45c   -2.0000           1
iter:  30 18:36:46    -7.187598c -2.11  -3.84    -2.0000           8
iter:  31 18:36:58    -7.187626c -3.64  -4.10c   -2.0000           6
iter:  32 18:37:03    -7.187624c -3.45  -4.13c   -2.0000           2
iter:  33 18:37:15    -7.187624c -3.63  -3.41    -2.0000           6
iter:  34 18:37:18    -7.187626c -4.27  -4.67c   -2.0000           1
iter:  35 18:37:32    -7.187622c -2.99  -4.73c   -2.0000           7
iter:  36 18:37:47    -7.187624c -3.74  -4.81c   -2.0000           7
iter:  37 18:37:49    -7.187626c -3.16  -4.81c   -2.0000           1
iter:  38 18:37:52    -7.187626c -4.26  -5.34c   -2.0000           1
iter:  39 18:37:54    -7.187625c -5.17  -5.06c   -2.0000           1
iter:  40 18:37:57    -7.187625c -5.06  -5.25c   -2.0000           1
iter:  41 18:38:07    -7.187623c -3.80  -3.64    -2.0000           5
iter:  42 18:38:10    -7.187623c -3.64  -4.83c   -2.0000           1
iter:  43 18:38:22    -7.187608c -2.10  -2.12    -2.0000           6
iter:  44 18:38:37    -7.187623c -3.70  -4.45c   -2.0000           7
iter:  45 18:38:39    -7.187625c -4.32  -4.84c   -2.0000           1
iter:  46 18:38:42    -7.187625c -5.20  -5.28c   -2.0000           1
iter:  47 18:38:45    -7.187625c -4.91  -5.36c   -2.0000           1
iter:  48 18:38:47    -7.187625c -4.61  -5.40c   -2.0000           1
iter:  49 18:38:50    -7.187624c -4.63  -5.07c   -2.0000           1
iter:  50 18:38:52    -7.187621c -3.86  -4.74c   -2.0000           1
iter:  51 18:38:55    -7.187621c -3.82  -5.39c   -2.0000           1
iter:  52 18:38:58    -7.187622c -4.91  -5.37c   -2.0000           1
iter:  53 18:39:00    -7.187622c -5.14  -5.87c   -2.0000           1
iter:  54 18:39:03    -7.187620c -4.75  -5.24c   -2.0000           1
iter:  55 18:39:05    -7.187617c -4.68  -5.40c   -2.0000           1
iter:  56 18:39:08    -7.187616c -4.72  -5.49c   -2.0000           1
iter:  57 18:39:10    -7.187615c -4.63  -5.50c   -2.0000           1
iter:  58 18:39:13    -7.187613c -4.54  -5.49c   -2.0000           1
iter:  59 18:39:16    -7.187611c -4.52  -5.39c   -2.0000           1
iter:  60 18:39:18    -7.187611c -4.77  -5.71c   -2.0000           1
iter:  61 18:39:21    -7.187611c -4.72  -5.58c   -2.0000           1
iter:  62 18:39:23    -7.187610c -4.71  -5.68c   -2.0000           1
iter:  63 18:39:26    -7.187610c -4.49  -5.40c   -2.0000           1
iter:  64 18:39:29    -7.187609c -4.59  -5.67c   -2.0000           1
iter:  65 18:39:31    -7.187609c -4.75  -5.78c   -2.0000           1
iter:  66 18:39:34    -7.187609c -4.58  -5.69c   -2.0000           1
iter:  67 18:39:36    -7.187607c -4.01  -5.20c   -2.0000           1
iter:  68 18:39:39    -7.187608c -4.62  -5.90c   -2.0000           1
iter:  69 18:39:42    -7.187607c -4.63  -5.59c   -2.0000           1
iter:  70 18:39:44    -7.187606c -4.36  -5.40c   -2.0000           1
iter:  71 18:39:47    -7.187604c -4.04  -5.13c   -2.0000           1
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iter: 307 19:22:58    -7.187624c -2.31  -4.42c   -2.0000           3
iter: 308 19:23:05    -7.187599c -2.14  -4.43c   -2.0000           3
iter: 309 19:23:11    -7.187605c -2.77  -4.39c   -2.0000           3
iter: 310 19:23:23    -7.187613c -2.99  -4.67c   -2.0000           6
iter: 311 19:23:28    -7.187625c -3.57  -4.55c   -2.0000           2
iter: 312 19:23:35    -7.187633c -3.08  -4.56c   -2.0000           3
iter: 313 19:23:39    -7.187630c -3.37  -4.18c   -2.0000           2
iter: 314 19:23:44    -7.187618c -3.41  -4.02c   -2.0000           2
iter: 315 19:23:56    -7.187621c -3.83  -4.26c   -2.0000           6
iter: 316 19:24:01    -7.187634c -2.72  -4.58c   -2.0000           2
iter: 317 19:24:05    -7.187628c -4.05  -4.58c   -2.0000           2
iter: 318 19:24:08    -7.187626c -4.43  -5.57c   -2.0000           1
iter: 319 19:24:10    -7.187621c -3.62  -4.70c   -2.0000           1
iter: 320 19:24:25    -7.187619c -3.53  -4.88c   -2.0000           7
iter: 321 19:24:27    -7.187624c -4.20  -4.79c   -2.0000           1
iter: 322 19:24:44    -7.187607c -2.33  -4.50c   -2.0000           8
iter: 323 19:25:01    -7.187623c -3.50  -4.61c   -2.0000           8
iter: 324 19:25:03    -7.187627c -3.40  -4.86c   -2.0000           1
iter: 325 19:25:06    -7.187627c -4.26  -5.21c   -2.0000           1
iter: 326 19:25:08    -7.187626c -5.24  -5.03c   -2.0000           1
iter: 327 19:25:11    -7.187625c -5.04  -5.45c   -2.0000           1
iter: 328 19:25:23    -7.187624c -3.59  -3.64    -2.0000           6
iter: 329 19:25:26    -7.187624c -3.68  -4.97c   -2.0000           1
iter: 330 19:25:40    -7.187603c -2.27  -4.14c   -2.0000           7
iter: 331 19:25:55    -7.187621c -3.08  -4.45c   -2.0000           7
iter: 332 19:25:57    -7.187626c -3.22  -4.72c   -2.0000           1
iter: 333 19:26:00    -7.187626c -4.42  -5.50c   -2.0000           1
iter: 334 19:26:03    -7.187626c -4.79  -5.22c   -2.0000           1
iter: 335 19:26:05    -7.187625c -5.21  -5.45c   -2.0000           1
iter: 336 19:26:08    -7.187625c -5.19  -5.47c   -2.0000           1
iter: 337 19:26:10    -7.187624c -4.75  -5.27c   -2.0000           1
iter: 338 19:26:13    -7.187623c -4.67  -5.23c   -2.0000           1
iter: 339 19:26:16    -7.187622c -4.79  -5.33c   -2.0000           1
iter: 340 19:26:18    -7.187621c -4.88  -5.45c   -2.0000           1
iter: 341 19:26:21    -7.187621c -4.95  -5.72c   -2.0000           1
iter: 342 19:26:23    -7.187618c -4.60  -5.30c   -2.0000           1
iter: 343 19:26:26    -7.187615c -4.15  -5.16c   -2.0000           1
iter: 344 19:26:29    -7.187614c -4.60  -5.58c   -2.0000           1
iter: 345 19:26:31    -7.187615c -4.83  -5.75c   -2.0000           1
iter: 346 19:26:34    -7.187613c -4.81  -5.46c   -2.0000           1
iter: 347 19:26:36    -7.187609c -4.10  -4.96c   -2.0000           1
iter: 348 19:26:39    -7.187607c -4.29  -5.30c   -2.0000           1
iter: 349 19:26:51    -7.187601c -3.91  -2.44    -2.0000           6
iter: 350 19:26:56    -7.187567c -2.46  -4.21c   -2.0000           2
iter: 351 19:26:59    -7.187596c -3.59  -4.54c   -2.0000           1
iter: 352 19:27:01    -7.187598c -3.80  -5.47c   -2.0000           1
iter: 353 19:27:04    -7.187598c -3.74  -4.93c   -2.0000           1
iter: 354 19:27:14    -7.187595c -3.25  -4.46c   -2.0000           5
iter: 355 19:27:19    -7.187599c -4.00  -4.10c   -2.0000           2
iter: 356 19:27:33    -7.187572c -2.40  -4.18c   -2.0000           7
iter: 357 19:27:48    -7.187599c -4.11  -4.19c   -2.0000           7
iter: 358 19:27:50    -7.187601c -3.43  -4.78c   -2.0000           1
iter: 359 19:28:05    -7.187600c -3.94  -4.52c   -2.0000           7
iter: 360 19:28:09    -7.187601c -4.49  -4.27c   -2.0000           2
iter: 361 19:28:24    -7.187587c -2.69  -3.99    -2.0000           7
iter: 362 19:28:38    -7.187601c -3.58  -4.07c   -2.0000           7
iter: 363 19:28:43    -7.187599c -2.67  -4.24c   -2.0000           2
iter: 364 19:28:45    -7.187602c -3.89  -5.37c   -2.0000           1
iter: 365 19:28:48    -7.187603c -5.05  -4.91c   -2.0000           1
iter: 366 19:29:02    -7.187602c -4.39  -4.53c   -2.0000           7
iter: 367 19:29:05    -7.187602c -4.50  -5.26c   -2.0000           1
iter: 368 19:29:19    -7.187591c -2.63  -4.13c   -2.0000           7
iter: 369 19:29:34    -7.187602c -3.49  -4.27c   -2.0000           7
iter: 370 19:29:36    -7.187604c -3.44  -5.12c   -2.0000           1
iter: 371 19:29:39    -7.187604c -5.09  -6.22c   -2.0000           1
iter: 372 19:29:41    -7.187604c -5.61  -5.75c   -2.0000           1
iter: 373 19:29:44    -7.187604c -5.68  -5.49c   -2.0000           1
iter: 374 19:29:47    -7.187605c -5.12  -5.46c   -2.0000           1
iter: 375 19:29:49    -7.187606c -4.66  -5.15c   -2.0000           1
iter: 376 19:29:52    -7.187607c -4.70  -5.58c   -2.0000           1
iter: 377 19:29:55    -7.187607c -5.43  -5.86c   -2.0000           1
iter: 378 19:29:57    -7.187607c -5.61  -5.98c   -2.0000           1
iter: 379 19:30:00    -7.187608c -5.34  -5.85c   -2.0000           1
iter: 380 19:30:03    -7.187609c -5.29  -5.66c   -2.0000           1
iter: 381 19:30:05    -7.187610c -5.23  -5.70c   -2.0000           1
iter: 382 19:30:08    -7.187610c -5.49  -5.95c   -2.0000           1
iter: 383 19:30:10    -7.187610c -4.29  -6.07c   -2.0000           1
iter: 384 19:30:13    -7.187611c -4.52  -5.51c   -2.0000           1
iter: 385 19:30:16    -7.187611c -5.36  -5.80c   -2.0000           1
iter: 386 19:30:18    -7.187611c -5.81  -6.30c   -2.0000           1
iter: 387 19:30:21    -7.187611c -5.49  -5.97c   -2.0000           1
iter: 388 19:30:23    -7.187611c -5.49  -5.84c   -2.0000           1
iter: 389 19:30:26    -7.187611c -5.01  -5.44c   -2.0000           1
iter: 390 19:30:30    -7.187612c -4.74  -4.28c   -2.0000           2
iter: 391 19:30:45    -7.187612c -3.19  -3.78    -2.0000           7
iter: 392 19:30:49    -7.187613c -4.38  -4.53c   -2.0000           2
iter: 393 19:31:04    -7.187599c -3.10  -3.68    -2.0000           7
iter: 394 19:31:08    -7.187609c -4.16  -4.91c   -2.0000           2
iter: 395 19:31:11    -7.187611c -4.24  -5.11c   -2.0000           1
iter: 396 19:31:14    -7.187611c -5.12  -5.49c   -2.0000           1
iter: 397 19:31:16    -7.187610c -6.03c -6.13c   -2.0000           1

Occupied states converged after 1682 e/g evaluations
Unoccupied states are not converged.

Converged after 397 iterations.

Dipole moment: (0.000038, -0.000142, -0.541382) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.690940)
   1 H  ( 0.000000,  0.000000,  0.007035)
   2 H  ( 0.000000,  0.000000,  0.007036)

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

Kinetic:        +12.901646
Potential:      -11.423388
External:        +0.000000
XC:              -9.003864
Entropy (-ST):   +0.000000
Local:           +0.337996
SIC:             +0.000000
--------------------------
Free energy:     -7.187610
Extrapolated:    -7.187610

Spin contamination: 0.024329 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.41290    1.00000    -35.12554    1.00000
    1    -20.73195    1.00000    -21.22467    1.00000
    2    -16.64420    1.00000    -17.70260    1.00000
    3    -13.04816    0.00000    -17.40895    1.00000
    4     -3.71219    0.00000     -3.90181    0.00000
    5     -1.73556    0.00000     -2.08171    0.00000
    6     -0.18993    0.00000     -1.55716    1.00000
    7     -0.08799    0.00000     -1.09761    0.00000
    8      0.29898    0.00000     -0.73242    0.00000
    9      0.40380    0.00000     -0.52497    0.00000
   10      0.68314    0.00000     -0.09162    0.00000
   11      0.71351    0.00000     -0.07962    0.00000
   12      0.74042    0.00000     -0.00270    0.00000
   13      0.75229    0.00000      0.02045    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.035     0.035   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.856     0.002   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:                                0.259     0.259   0.0% |
 Hartree integrate/restrict:                 0.029     0.029   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.152     0.005   0.0% |
  Communicate from 1D:                       0.032     0.032   0.0% |
  Communicate from 2D:                       0.027     0.027   0.0% |
  Communicate to 1D:                         0.024     0.024   0.0% |
  Communicate to 2D:                         0.033     0.033   0.0% |
  FFT 1D:                                    0.010     0.010   0.0% |
  FFT 2D:                                    0.022     0.022   0.0% |
 XC 3D grid:                                 1.408     1.408   0.0% |
 vbar:                                       0.004     0.004   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3565.669     2.261   0.1% |
 Apply hamiltonian:                          0.186     0.186   0.0% |
 Density:                                    0.037     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.032     0.032   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:                3561.457    38.713   1.1% |
  Get Search Direction:                    174.009   174.009   4.9% |-|
  Inner loop:                             3337.550    69.608   1.9% ||
   Energy and gradients:                   343.026    10.822   0.3% |
    Unitary gradients:                      15.182    15.182   0.4% |
    e/g grid calculations:                 317.022    10.597   0.3% |
     Apply hamiltonian:                    306.424   306.424   8.6% |--|
   Unitary matrix:                           0.950     0.950   0.0% |
   Update Kohn-Sham energy:               2923.966     0.074   0.0% |
    Density:                                66.071     0.043   0.0% |
     Atomic density matrices:                5.529     5.529   0.2% |
     Mix:                                   53.874    53.874   1.5% ||
     Multipole moments:                      0.201     0.201   0.0% |
     Pseudo density:                         6.424     6.388   0.2% |
      Symmetrize density:                    0.036     0.036   0.0% |
    Hamiltonian:                          2857.821     3.493   0.1% |
     Atomic:                                 0.468     0.460   0.0% |
      XC Correction:                         0.008     0.008   0.0% |
     Calculate atomic Hamiltonians:          0.571     0.571   0.0% |
     Communicate:                          204.015   204.015   5.7% |-|
     Hartree integrate/restrict:            46.928    46.928   1.3% ||
     New Kinetic Energy:                    17.992    17.992   0.5% |
     Poisson:                              256.091    10.284   0.3% |
      Communicate from 1D:                  53.672    53.672   1.5% ||
      Communicate from 2D:                  45.555    45.555   1.3% ||
      Communicate to 1D:                    39.734    39.734   1.1% |
      Communicate to 2D:                    55.699    55.699   1.6% ||
      FFT 1D:                               16.567    16.567   0.5% |
      FFT 2D:                               34.581    34.581   1.0% |
     XC 3D grid:                          2322.537  2322.537  65.0% |-------------------------|
     vbar:                                   5.725     5.725   0.2% |
  Orthonormalize:                           11.185     0.162   0.0% |
   calc_s_matrix:                            1.701     1.701   0.0% |
   inverse-cholesky:                         1.533     1.533   0.0% |
   projections:                              0.107     0.107   0.0% |
   rotate_psi_s:                             7.682     7.682   0.2% |
 Hamiltonian:                                1.697     0.002   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:                               0.121     0.121   0.0% |
  Hartree integrate/restrict:                0.029     0.029   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.151     0.006   0.0% |
   Communicate from 1D:                      0.032     0.032   0.0% |
   Communicate from 2D:                      0.027     0.027   0.0% |
   Communicate to 1D:                        0.024     0.024   0.0% |
   Communicate to 2D:                        0.032     0.032   0.0% |
   FFT 1D:                                   0.010     0.010   0.0% |
   FFT 2D:                                   0.020     0.020   0.0% |
  XC 3D grid:                                1.379     1.379   0.0% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.030     0.000   0.0% |
  Orthonormalize:                            0.030     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.020     0.020   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.869     4.869   0.1% |
-------------------------------------------------------------------
Total:                                              3572.429 100.0%

Memory usage: 438.37 MiB
Date: Tue Oct 17 19:31:20 2023
