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

User:   aes38@compute-9
Date:   Wed Oct 18 20:53:32 2023
Arch:   x86_64
Pid:    251342
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fourthext/spinflip/8
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../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: 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}
  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: 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.)

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 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: 184.43 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

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}

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: 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 230.19 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
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    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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 20:54:10    -7.163277  -1.42  -4.30c   +0.0000           6
iter:   2 20:54:27    -7.166575  -1.24  -4.18c   +0.0000           8
iter:   3 20:54:44    -7.166586c -1.15  -2.88    +0.0000           8
iter:   4 20:54:52    -7.167490c -2.14  -4.15c   +0.0000           4
iter:   5 20:55:05    -7.167670c -2.36  -3.39    +0.0000           6
iter:   6 20:55:24    -7.167765c -1.96  -4.29c   +0.0000           9
iter:   7 20:55:42    -7.167611c -1.33  -3.61    +0.0000           9
iter:   8 20:55:57    -7.167624c -1.42  -4.30c   +0.0000           7
iter:   9 20:56:13    -7.167851c -2.12  -4.68c   +0.0000           8
iter:  10 20:56:22    -7.167935c -2.39  -4.44c   +0.0000           4
iter:  11 20:56:30    -7.167927c -1.97  -4.37c   +0.0000           4
iter:  12 20:56:51    -7.167764c -1.25  -4.83c   +0.0000          10
iter:  13 20:57:08    -7.167822c -1.42  -4.21c   +0.0000           8
iter:  14 20:57:16    -7.167966c -2.02  -4.52c   +0.0000           4
iter:  15 20:57:27    -7.168040c -2.30  -4.36c   -0.0000           5
iter:  16 20:57:37    -7.168000c -1.68  -4.32c   -0.0000           5
iter:  17 20:57:54    -7.168046c -2.43  -4.11c   -0.0000           8
iter:  18 20:58:01    -7.168044c -1.76  -2.98    -0.0000           3
iter:  19 20:58:13    -7.168081c -2.86  -4.14c   -0.0000           6
iter:  20 20:58:16    -7.168082c -2.90  -4.41c   +0.0000           1
iter:  21 20:58:24    -7.168075c -2.59  -3.88    +0.0000           4
iter:  22 20:58:35    -7.168026c -1.62  -4.34c   +0.0000           5
iter:  23 20:58:47    -7.168078c -2.75  -3.35    +0.0000           6
iter:  24 20:58:50    -7.168086c -3.33  -4.68c   +0.0000           1
iter:  25 20:58:57    -7.168087c -3.03  -3.70    +0.0000           3
iter:  26 20:59:07    -7.168086c -2.78  -4.47c   +0.0000           5
iter:  27 20:59:16    -7.168064c -2.02  -4.39c   +0.0000           4
iter:  28 20:59:26    -7.168090c -3.43  -4.45c   +0.0000           5
iter:  29 20:59:29    -7.168091c -4.29  -5.19c   +0.0000           1
iter:  30 20:59:32    -7.168092c -3.56  -4.67c   +0.0000           1
iter:  31 20:59:34    -7.168090c -3.15  -4.73c   +0.0000           1
iter:  32 20:59:37    -7.168091c -3.93  -5.02c   +0.0000           1
iter:  33 20:59:39    -7.168092c -4.28  -5.43c   +0.0000           1
iter:  34 20:59:42    -7.168092c -3.98  -5.10c   +0.0000           1
iter:  35 20:59:45    -7.168091c -3.66  -4.92c   +0.0000           1
iter:  36 20:59:47    -7.168092c -3.98  -5.16c   +0.0000           1
iter:  37 20:59:50    -7.168092c -4.51  -5.62c   +0.0000           1
iter:  38 20:59:53    -7.168092c -4.59  -5.43c   +0.0000           1
iter:  39 20:59:56    -7.168092c -4.75  -5.39c   +0.0000           1
iter:  40 20:59:58    -7.168092c -4.67  -5.26c   +0.0000           1
iter:  41 21:00:11    -7.168093c -4.53  -4.07c   +0.0000           6
iter:  42 21:00:14    -7.168093c -4.58  -5.21c   +0.0000           1
iter:  43 21:00:18    -7.168093c -4.19  -4.63c   +0.0000           2
iter:  44 21:00:21    -7.168092c -3.76  -5.36c   +0.0000           1
iter:  45 21:00:23    -7.168092c -4.84  -5.37c   +0.0000           1
iter:  46 21:00:26    -7.168093c -5.26  -5.72c   +0.0000           1
iter:  47 21:00:29    -7.168093c -5.15  -5.53c   +0.0000           1
iter:  48 21:00:37    -7.168093c -4.16  -3.76    +0.0000           4
iter:  49 21:00:40    -7.168092c -4.90  -5.63c   +0.0000           1
iter:  50 21:00:43    -7.168092c -5.15  -5.48c   +0.0000           1
iter:  51 21:00:45    -7.168092c -5.45  -5.55c   +0.0000           1
iter:  52 21:00:48    -7.168092c -5.38  -5.43c   +0.0000           1
iter:  53 21:00:50    -7.168092c -4.36  -5.07c   +0.0000           1
iter:  54 21:00:53    -7.168092c -4.77  -5.60c   +0.0000           1
iter:  55 21:00:56    -7.168092c -5.14  -5.74c   +0.0000           1
iter:  56 21:00:58    -7.168093c -5.34  -5.44c   +0.0000           1
iter:  57 21:01:03    -7.168092c -4.90  -4.40c   +0.0000           2
iter:  58 21:01:05    -7.168092c -4.66  -5.44c   +0.0000           1
iter:  59 21:01:16    -7.168092c -4.53  -3.72    +0.0000           5
iter:  60 21:01:25    -7.168092c -4.40  -4.28c   +0.0000           4
iter:  61 21:01:41    -7.168079c -2.83  -4.48c   +0.0000           8
iter:  62 21:01:58    -7.168092c -3.82  -4.60c   +0.0000           8
iter:  63 21:02:10    -7.168071c -2.54  -3.34    +0.0000           6
iter:  64 21:02:21    -7.168086c -3.42  -3.96    +0.0000           5
iter:  65 21:02:29    -7.168094c -3.18  -4.14c   +0.0000           4
iter:  66 21:02:40    -7.168093c -4.99  -4.38c   +0.0000           5
iter:  67 21:02:43    -7.168093c -5.43  -5.59c   +0.0000           1
iter:  68 21:02:45    -7.168093c -5.09  -5.81c   +0.0000           1
iter:  69 21:02:48    -7.168092c -4.87  -5.55c   +0.0000           1
iter:  70 21:02:50    -7.168092c -4.65  -5.66c   +0.0000           1
iter:  71 21:02:59    -7.168087c -3.95  -3.99    +0.0000           4
iter:  72 21:03:02    -7.168090c -4.24  -5.45c   +0.0000           1
iter:  73 21:03:04    -7.168096c -4.09  -4.90c   +0.0000           1
iter:  74 21:03:07    -7.168095c -4.67  -5.81c   +0.0000           1
iter:  75 21:03:10    -7.168091c -4.64  -5.22c   +0.0000           1
iter:  76 21:03:12    -7.168092c -5.28  -5.93c   +0.0000           1
iter:  77 21:03:15    -7.168093c -5.13  -5.82c   +0.0000           1
iter:  78 21:03:18    -7.168093c -5.55  -5.94c   +0.0000           1
iter:  79 21:03:20    -7.168092c -4.78  -5.48c   +0.0000           1
iter:  80 21:03:23    -7.168092c -4.57  -5.29c   +0.0000           1
iter:  81 21:03:29    -7.168092c -4.30  -4.21c   +0.0000           3
iter:  82 21:03:32    -7.168092c -4.96  -5.48c   +0.0000           1
iter:  83 21:03:35    -7.168092c -4.68  -5.47c   +0.0000           1
iter:  84 21:03:37    -7.168093c -4.46  -5.40c   +0.0000           1
iter:  85 21:03:40    -7.168093c -4.65  -5.42c   +0.0000           1
iter:  86 21:03:43    -7.168093c -5.34  -5.89c   +0.0000           1
iter:  87 21:03:45    -7.168092c -5.33  -5.59c   +0.0000           1
iter:  88 21:03:48    -7.168092c -5.27  -5.91c   +0.0000           1
iter:  89 21:03:50    -7.168092c -5.19  -5.74c   +0.0000           1
iter:  90 21:03:53    -7.168093c -4.92  -5.46c   +0.0000           1
iter:  91 21:03:58    -7.168094c -4.58  -4.55c   +0.0000           2
iter:  92 21:04:00    -7.168093c -5.08  -5.62c   +0.0000           1
iter:  93 21:04:03    -7.168092c -4.83  -5.43c   +0.0000           1
iter:  94 21:04:10    -7.168092c -4.69  -3.78    +0.0000           3
iter:  95 21:04:12    -7.168092c -4.95  -5.87c   +0.0000           1
iter:  96 21:04:15    -7.168094c -4.22  -5.34c   +0.0000           1
iter:  97 21:04:17    -7.168093c -4.76  -5.86c   +0.0000           1
iter:  98 21:04:26    -7.168093c -4.68  -4.43c   +0.0000           4
iter:  99 21:04:29    -7.168093c -4.61  -5.71c   +0.0000           1
iter: 100 21:04:37    -7.168092c -4.24  -4.19c   +0.0000           4
iter: 101 21:04:40    -7.168093c -4.57  -5.35c   +0.0000           1
iter: 102 21:04:45    -7.168093c -5.13  -4.71c   +0.0000           2
iter: 103 21:04:47    -7.168093c -5.32  -5.69c   +0.0000           1
iter: 104 21:04:50    -7.168093c -5.00  -5.85c   +0.0000           1
iter: 105 21:04:52    -7.168094c -4.54  -5.21c   +0.0000           1
iter: 106 21:04:55    -7.168093c -5.43  -5.91c   +0.0000           1
iter: 107 21:04:58    -7.168093c -5.47  -5.80c   +0.0000           1
iter: 108 21:05:09    -7.168092c -4.79  -4.24c   +0.0000           5
iter: 109 21:05:11    -7.168092c -4.99  -5.59c   +0.0000           1
iter: 110 21:05:16    -7.168093c -5.20  -4.61c   +0.0000           2
iter: 111 21:05:24    -7.168093c -4.56  -4.38c   +0.0000           4
iter: 112 21:05:35    -7.168093c -4.48  -2.72    +0.0000           5
iter: 113 21:05:38    -7.168093c -4.60  -5.38c   +0.0000           1
iter: 114 21:05:40    -7.168092c -4.59  -5.21c   +0.0000           1
iter: 115 21:05:45    -7.168092c -4.92  -4.66c   +0.0000           2
iter: 116 21:05:47    -7.168092c -5.29  -5.42c   +0.0000           1
iter: 117 21:05:58    -7.168092c -4.77  -4.61c   +0.0000           5
iter: 118 21:06:01    -7.168093c -4.59  -5.11c   +0.0000           1
iter: 119 21:06:09    -7.168092c -4.37  -3.83    +0.0000           4
iter: 120 21:06:12    -7.168093c -4.64  -5.19c   +0.0000           1
iter: 121 21:06:22    -7.168093c -4.96  -4.14c   +0.0000           5
iter: 122 21:06:25    -7.168092c -5.47  -6.03c   +0.0000           1
iter: 123 21:06:28    -7.168093c -6.07c -5.94c   +0.0000           1

Occupied states converged after 347 e/g evaluations
Unoccupied states are not converged.

Converged after 123 iterations.

Dipole moment: (0.000121, -0.000009, -0.590624) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.662662)
   1 H  ( 0.000000,  0.000000,  0.008218)
   2 H  ( 0.000000,  0.000000,  0.008217)

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

Kinetic:        +12.882379
Potential:      -11.417656
External:        +0.000000
XC:              -8.970800
Entropy (-ST):   +0.000000
Local:           +0.337984
SIC:             +0.000000
--------------------------
Free energy:     -7.168093
Extrapolated:    -7.168093

Spin contamination: 1.001658 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.46655    1.00000    -35.12884    1.00000
    1    -20.78194    1.00000    -21.22516    1.00000
    2    -16.74980    1.00000    -17.71165    1.00000
    3    -13.09007    0.00000    -17.36244    1.00000
    4     -3.80791    0.00000     -3.80089    0.00000
    5     -1.84896    0.00000     -1.93585    0.00000
    6     -1.55421    1.00000     -0.40322    0.00000
    7     -0.76666    0.00000     -0.11351    0.00000
    8     -0.13356    0.00000      0.42162    0.00000
    9      0.18291    0.00000      0.44584    0.00000
   10      0.26773    0.00000      0.81286    0.00000
   11      0.27421    0.00000      0.85734    0.00000
   12      0.30747    0.00000      0.88058    0.00000
   13      2.02888    0.00000      0.92648    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.042     0.042   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.848     0.003   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:                                0.260     0.260   0.0% |
 Hartree integrate/restrict:                 0.028     0.028   0.0% |
 Poisson:                                    0.149     0.007   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.029     0.029   0.0% |
  Communicate to 1D:                         0.023     0.023   0.0% |
  Communicate to 2D:                         0.030     0.030   0.0% |
  FFT 1D:                                    0.009     0.009   0.0% |
  FFT 2D:                                    0.017     0.017   0.0% |
 XC 3D grid:                                 1.402     1.402   0.2% |
 vbar:                                       0.005     0.005   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 772.694     0.677   0.1% |
 Apply hamiltonian:                          0.183     0.183   0.0% |
 Density:                                    0.038     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.033     0.033   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 770.058    12.198   1.6% ||
  Get Search Direction:                     54.257    54.257   7.0% |--|
  Inner loop:                              700.149    17.528   2.2% ||
   Energy and gradients:                    70.471     2.282   0.3% |
    Unitary gradients:                       3.157     3.157   0.4% |
    e/g grid calculations:                  65.033     2.237   0.3% |
     Apply hamiltonian:                     62.796    62.796   8.1% |--|
   Unitary matrix:                           0.201     0.201   0.0% |
   Update Kohn-Sham energy:                611.949     0.018   0.0% |
    Density:                                13.618     0.010   0.0% |
     Atomic density matrices:                1.056     1.056   0.1% |
     Mix:                                   11.147    11.147   1.4% ||
     Multipole moments:                      0.040     0.040   0.0% |
     Pseudo density:                         1.365     1.357   0.2% |
      Symmetrize density:                    0.009     0.009   0.0% |
    Hamiltonian:                           598.313     0.783   0.1% |
     Atomic:                                 0.121     0.119   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.123     0.123   0.0% |
     Communicate:                           42.050    42.050   5.4% |-|
     Hartree integrate/restrict:            11.758    11.758   1.5% ||
     New Kinetic Energy:                     3.738     3.738   0.5% |
     Poisson:                               59.871     1.837   0.2% |
      Communicate from 1D:                  15.235    15.235   2.0% ||
      Communicate from 2D:                  14.351    14.351   1.8% ||
      Communicate to 1D:                     8.262     8.262   1.1% |
      Communicate to 2D:                    11.612    11.612   1.5% ||
      FFT 1D:                                3.140     3.140   0.4% |
      FFT 2D:                                5.433     5.433   0.7% |
     XC 3D grid:                           478.618   478.618  61.4% |------------------------|
     vbar:                                   1.250     1.250   0.2% |
  Orthonormalize:                            3.454     0.053   0.0% |
   calc_s_matrix:                            0.489     0.489   0.1% |
   inverse-cholesky:                         0.416     0.416   0.1% |
   projections:                              0.034     0.034   0.0% |
   rotate_psi_s:                             2.461     2.461   0.3% |
 Hamiltonian:                                1.709     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:                               0.120     0.120   0.0% |
  Hartree integrate/restrict:                0.029     0.029   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.168     0.005   0.0% |
   Communicate from 1D:                      0.031     0.031   0.0% |
   Communicate from 2D:                      0.053     0.053   0.0% |
   Communicate to 1D:                        0.024     0.024   0.0% |
   Communicate to 2D:                        0.030     0.030   0.0% |
   FFT 1D:                                   0.009     0.009   0.0% |
   FFT 2D:                                   0.016     0.016   0.0% |
  XC 3D grid:                                1.374     1.374   0.2% |
  vbar:                                      0.004     0.004   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:                             0.021     0.021   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.712     4.712   0.6% |
-------------------------------------------------------------------
Total:                                               779.297 100.0%

Memory usage: 493.49 MiB
Date: Wed Oct 18 21:06:31 2023
