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

User:   aes38@compute-27
Date:   Mon Oct  2 15:34:40 2023
Arch:   x86_64
Pid:    1139709
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fromg/thirdext
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 ../../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: 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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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 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: 185.88 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: 23
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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: 230.91 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: 23
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 15:35:11     0.163064  +0.91  -4.48c   -0.0000           6
iter:   2 15:35:26    -1.925085  +0.64  -4.61c   -0.0000           7
iter:   3 15:35:41    -3.345542  +1.17  -3.68    +0.0000           7
iter:   4 15:35:58    -3.958569  +2.10  -5.43c   +0.0000           8
iter:   5 15:36:13    -3.307135  +2.73  -4.91c   +0.0000           7
iter:   6 15:36:30    -4.117566  +2.47  -4.76c   +0.0000           8
iter:   7 15:36:49    -4.666306  +2.34  -5.20c   +0.0000           9
iter:   8 15:37:10    -4.926168  +2.12  -4.66c   +0.0000          10
iter:   9 15:37:32    -5.734492  +1.52  -4.51c   +0.0000          10
iter:  10 15:37:57    -2.467035  +3.09  -5.21c   +0.0000          12
iter:  11 15:38:16    -4.991382  +2.55  -5.30c   +0.0000           9
iter:  12 15:38:42    -4.093666  +2.89  -4.46c   +0.0000          12
iter:  13 15:39:01    -6.451621  +1.97  -4.05c   +0.0000           9
iter:  14 15:39:18    -6.099455  +2.38  -5.33c   +0.0000           8
iter:  15 15:39:39    -6.204052  +2.51  -4.36c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  16 15:40:11    -5.019976  +2.52  -4.04c   -0.0000           9
iter:  17 15:40:28    -6.162276  +1.47  -3.69    -0.0000           8
iter:  18 15:40:49    -5.937984  +2.22  -2.76    -0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  19 15:41:17    -7.602135  +1.18  -4.60c   -0.0000           6
iter:  20 15:41:32    -7.101853  +1.62  -3.76    -0.0000           7
iter:  21 15:41:49    -6.953500  +0.77  -4.79c   +0.0000           8
iter:  22 15:42:04    -6.219949  +1.49  -5.22c   +0.0000           7
iter:  23 15:42:21    -6.404786  +1.36  -5.72c   +0.0000           8
iter:  24 15:42:43    -7.086576  +1.00  -6.90c   +0.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  25 15:43:40    -5.727140  +1.61  -4.47c   -0.0000          20
iter:  26 15:44:05    -5.405040  +2.28  -5.36c   -0.0000          12
iter:  27 15:44:32    -4.732643  +2.75  -5.30c   -0.0000          13
iter:  28 15:45:10    -5.356855  +2.57  -5.32c   -0.0000          18
iter:  29 15:45:54    -5.483782  +2.64  -5.35c   -0.0000          21
iter:  30 15:46:47    -6.288016  +1.42  -4.80c   -0.0000          26
iter:  31 15:47:33    -6.332007  +1.39  -4.81c   -0.0000          22
iter:  32 15:48:05    -6.412788  +1.11  -5.19c   -0.0000          15
iter:  33 15:48:41    -6.446781  +0.80  -3.41    -0.0000          17
iter:  34 15:49:29    -6.410588  +1.28  -3.53    -0.0000          23
iter:  35 15:50:23    -6.441436  +0.99  -5.22c   -0.0000          26
iter:  36 15:51:07    -6.467412  +0.71  -5.02c   -0.0000          21
iter:  37 15:51:51    -6.479109  +0.61  -4.43c   -0.0000          21
iter:  38 15:52:51    -6.450720  +1.23  -4.54c   -0.0000          29
iter:  39 15:53:39    -6.493437  +0.56  -3.96    -0.0000          23
iter:  40 15:54:07    -6.505687  -0.06  -5.28c   -0.0000          13
iter:  41 15:54:42    -6.501865  +0.51  -4.58c   -0.0000          17
iter:  42 15:55:28    -6.510395  -0.05  -5.19c   -0.0000          22
iter:  43 15:56:16    -6.512598  -0.07  -5.32c   -0.0000          23
iter:  44 15:56:44    -6.512141c +0.10  -5.26c   -0.0000          13
iter:  45 15:57:15    -6.514980c +0.02  -5.07c   -0.0000          15
iter:  46 15:57:51    -6.516158  -0.08  -5.30c   -0.0000          17
iter:  47 15:58:34    -6.518376c -0.20  -4.56c   -0.0000          21
iter:  48 15:59:10    -6.519307c -0.21  -4.01c   -0.0000          17
iter:  49 15:59:52    -6.520801c -0.53  -4.82c   -0.0000          20
iter:  50 16:00:36    -6.520513c -0.22  -5.09c   -0.0000          21
iter:  51 16:01:03    -6.521127c -0.67  -5.49c   -0.0000          13
iter:  52 16:01:49    -6.520570c -0.42  -4.15c   -0.0000          22
iter:  53 16:02:33    -6.520380c -0.51  -5.53c   -0.0000          21
iter:  54 16:03:19    -6.519618c -0.49  -4.92c   -0.0000          22
iter:  55 16:03:55    -6.518934c -0.59  -4.53c   -0.0000          17
iter:  56 16:04:04    -6.518693c -0.85  -4.44c   -0.0000           4
iter:  57 16:04:48    -6.517218c -0.69  -4.21c   +0.0000          21
iter:  58 16:05:35    -6.516911c -0.75  -4.91c   +0.0000          23
iter:  59 16:06:19    -6.517245c -0.98  -4.89c   -0.0000          21
iter:  60 16:06:50    -6.517489c -1.07  -5.27c   +0.0000          15
iter:  61 16:06:59    -6.517558c -1.05  -4.84c   +0.0000           4
iter:  62 16:07:45    -6.517588c -1.15  -5.04c   +0.0000          22
iter:  63 16:07:54    -6.517524c -1.11  -5.07c   +0.0000           4
iter:  64 16:08:27    -6.517309c -1.08  -4.78c   +0.0000          16
iter:  65 16:09:07    -6.517165c -1.12  -4.98c   +0.0000          19
iter:  66 16:09:16    -6.516879c -0.99  -4.49c   +0.0000           4
iter:  67 16:09:54    -6.516736c -1.06  -4.72c   +0.0000          18
iter:  68 16:10:32    -6.516693c -1.16  -4.83c   +0.0000          18
iter:  69 16:10:38    -6.516476c -1.11  -5.36c   +0.0000           3
iter:  70 16:11:28    -6.516342c -1.08  -4.61c   +0.0000          24
iter:  71 16:12:02    -6.516335c -1.09  -4.44c   +0.0000          16
iter:  72 16:12:08    -6.516440c -1.22  -5.09c   +0.0000           3
iter:  73 16:12:50    -6.516536c -1.25  -3.51    +0.0000          20
iter:  74 16:13:24    -6.516639c -1.14  -3.36    +0.0000          16
iter:  75 16:13:32    -6.516774c -1.13  -5.35c   +0.0000           4
iter:  76 16:13:42    -6.516891c -1.24  -5.08c   +0.0000           4
iter:  77 16:13:44    -6.516949c -1.29  -4.32c   +0.0000           1
iter:  78 16:13:53    -6.516898c -1.27  -4.30c   +0.0000           4
iter:  79 16:13:56    -6.516774c -1.22  -4.31c   +0.0000           1
iter:  80 16:14:05    -6.516642c -1.26  -4.56c   +0.0000           4
iter:  81 16:14:52    -6.516528c -1.38  -4.76c   +0.0000          23
iter:  82 16:15:28    -6.516408c -1.34  -4.53c   +0.0000          17
iter:  83 16:15:31    -6.516392c -1.46  -4.63c   +0.0000           1
iter:  84 16:15:33    -6.516433c -1.48  -4.69c   +0.0000           1
iter:  85 16:15:44    -6.516488c -1.44  -5.41c   +0.0000           5
iter:  86 16:15:47    -6.516557c -1.69  -4.79c   +0.0000           1
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iter: 323 17:44:01    -6.516952c -1.55  -5.57c   -0.0000          12
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iter: 327 17:46:19    -6.516930c -1.97  -5.31c   -0.0000          13
iter: 328 17:47:11    -6.516905c -1.70  -5.64c   -0.0000          25
iter: 329 17:47:52    -6.516893c -2.04  -4.17c   -0.0000          20
iter: 330 17:48:01    -6.516892c -2.13  -5.49c   -0.0000           4
iter: 331 17:48:52    -6.516876c -1.73  -5.22c   -0.0000          24
iter: 332 17:49:21    -6.516880c -2.08  -5.52c   -0.0000          14
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iter: 334 17:50:11    -6.516880c -2.05  -5.01c   -0.0000           2
iter: 335 17:50:28    -6.516867c -1.76  -5.02c   -0.0000           8
iter: 336 17:51:18    -6.516848c -1.61  -4.77c   -0.0000          24
iter: 337 17:51:31    -6.516864c -1.70  -4.66c   -0.0000           6
iter: 338 17:52:23    -6.516897c -1.44  -5.01c   -0.0000          25
iter: 339 17:53:17    -6.516890c -1.37  -4.39c   -0.0000          26
iter: 340 17:53:30    -6.516914c -1.48  -3.99    -0.0000           6
iter: 341 17:54:22    -6.516886c -1.23  -3.95    -0.0000          25
iter: 342 17:55:08    -6.516818c -1.06  -5.48c   -0.0000          22
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iter: 346 17:58:59    -6.515677c -0.61  -4.40c   -0.0000          30
iter: 347 18:00:05    -6.515447c -0.53  -4.03c   -0.0000          32
iter: 348 18:01:03    -6.514669c -0.40  -3.91    -0.0000          28
iter: 349 18:01:59    -6.513222c -0.25  -3.45    -0.0000          27
iter: 350 18:02:53    -6.505269  +0.21  -3.30    -0.0000          26
iter: 351 18:03:52    -6.492667  +0.50  -4.53c   -0.0000          28
iter: 352 18:04:48    -6.478393  +0.67  -4.83c   -0.0000          27
iter: 353 18:05:44    -6.463493  +0.80  -5.54c   -0.0000          27
iter: 354 18:06:42    -6.445780  +0.91  -2.84    -0.0000          28
iter: 355 18:07:38    -6.465618  +0.78  -4.07c   -0.0000          27
iter: 356 18:08:36    -6.448404  +0.89  -4.27c   -0.0000          28
iter: 357 18:09:33    -6.465997  +0.78  -4.45c   -0.0000          27
iter: 358 18:10:29    -6.479815  +0.65  -3.32    -0.0000          27
iter: 359 18:11:23    -6.489814  +0.53  -3.57    -0.0000          26
iter: 360 18:12:19    -6.495479  +0.49  -4.98c   -0.0000          27
iter: 361 18:13:15    -6.490498  +0.52  -4.83c   -0.0000          27
iter: 362 18:14:11    -6.495504  +0.72  -3.78    -0.0000          27
iter: 363 18:15:11    -6.491034  +0.51  -5.20c   -0.0000          29
iter: 364 18:16:07    -6.495464  +0.93  -5.00c   -0.0000          27
iter: 365 18:17:03    -6.497373  +0.42  -4.67c   -0.0000          27
iter: 366 18:18:01    -6.497481c +0.42  -3.51    -0.0000          28
iter: 367 18:18:54    -6.497137c +0.43  -5.15c   -0.0000          25
iter: 368 18:19:56    -6.493566c +0.59  -6.16c   -0.0000          30
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iter: 370 18:21:56    -6.488046  +0.55  -4.43c   -0.0000          30
iter: 371 18:23:00    -6.471382  +0.72  -5.77c   -0.0000          31
iter: 372 18:24:07    -6.447095  +0.89  -4.88c   -0.0000          32
iter: 373 18:25:11    -6.414291  +1.04  -5.73c   -0.0000          31
iter: 374 18:26:16    -6.447833  +0.89  -5.51c   -0.0000          31
iter: 375 18:27:20    -6.473400  +0.70  -5.56c   -0.0000          31
iter: 376 18:28:24    -6.447194  +0.89  -4.71c   -0.0000          31
iter: 377 18:29:29    -6.472832  +0.71  -5.53c   -0.0000          31
iter: 378 18:30:41    -6.489397  +0.53  -4.65c   -0.0000          35
iter: 379 18:31:41    -6.496541  +0.42  -3.86    -0.0000          29
iter: 380 18:32:52    -6.494029  +0.47  -4.95c   -0.0000          34
iter: 381 18:34:01    -6.496779c +0.41  -3.66    -0.0000          33
iter: 382 18:35:11    -6.496053c +0.42  -5.41c   -0.0000          34
iter: 383 18:36:24    -6.493303c +0.47  -5.34c   -0.0000          35
iter: 384 18:37:36    -6.488694  +0.53  -4.78c   -0.0000          35
iter: 385 18:38:51    -6.482718  +0.60  -4.32c   -0.0000          36
iter: 386 18:40:04    -6.477002  +0.67  -5.37c   -0.0000          35
iter: 387 18:41:24    -6.470047  +0.73  -4.39c   -0.0000          39
iter: 388 18:42:37    -6.481374  +0.60  -5.04c   -0.0000          35
iter: 389 18:43:50    -6.493012  +0.46  -5.57c   -0.0000          35
iter: 390 18:45:04    -6.498368  +0.42  -3.61    -0.0000          36
iter: 391 18:46:21    -6.498720  +0.48  -3.86    -0.0000          37
iter: 392 18:47:40    -6.493265  +0.62  -4.60c   -0.0000          38
iter: 393 18:48:59    -6.480781  +0.78  -3.70    -0.0000          38
iter: 394 18:50:20    -6.462216  +0.96  -4.67c   -0.0000          39
iter: 395 18:51:43    -6.441752  +1.06  -3.18    -0.0000          40
iter: 396 18:53:05    -6.415545  +1.17  -4.24c   -0.0000          40
iter: 397 18:54:22    -6.385046  +1.29  -4.87c   -0.0000          37
iter: 398 18:55:47    -6.350346  +1.35  -3.29    -0.0000          41
iter: 399 18:57:12    -6.316805  +1.42  -3.90    -0.0000          41
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iter: 401 19:00:04    -6.260124  +1.51  -4.80c   -0.0000          42
iter: 402 19:01:31    -6.243163  +1.53  -4.74c   -0.0000          42
iter: 403 19:03:00    -6.237745  +1.53  -3.48    -0.0000          43
iter: 404 19:04:27    -6.244316  +1.51  -5.47c   -0.0000          42
iter: 405 19:05:53    -6.262105  +1.48  -5.01c   -0.0000          42
iter: 406 19:07:20    -6.286523  +1.43  -4.25c   -0.0000          42
iter: 407 19:08:48    -6.311894  +1.38  -3.69    -0.0000          42
iter: 408 19:10:15    -6.334304  +1.33  -4.93c   -0.0000          42
iter: 409 19:11:42    -6.353118  +1.28  -4.57c   -0.0000          42
iter: 410 19:13:09    -6.368667  +1.25  -3.92    -0.0000          42
iter: 411 19:14:41    -6.352676  +1.28  -4.77c   -0.0000          44
iter: 412 19:16:12    -6.332341  +1.33  -5.14c   -0.0000          44
iter: 413 19:17:39    -6.307598  +1.39  -4.74c   -0.0000          42
iter: 414 19:19:07    -6.278552  +1.45  -4.17c   -0.0000          42
iter: 415 19:20:34    -6.245437  +1.51  -4.07c   -0.0000          42
iter: 416 19:22:01    -6.278325  +1.45  -5.34c   -0.0000          42
iter: 417 19:23:30    -6.307894  +1.39  -4.92c   -0.0000          43
iter: 418 19:25:05    -6.332139  +1.33  -4.78c   -0.0000          46
iter: 419 19:26:54    -6.307346  +1.39  -4.72c   -0.0000          53
iter: 420 19:28:26    -6.276865  +1.45  -5.24c   -0.0000          44
iter: 421 19:29:55    -6.244783  +1.51  -3.45    -0.0000          43
iter: 422 19:31:24    -6.210572  +1.57  -5.19c   -0.0000          43
iter: 423 19:32:53    -6.173580  +1.62  -4.54c   -0.0000          43
iter: 424 19:34:21    -6.134861  +1.67  -4.66c   -0.0000          42
iter: 425 19:35:48    -6.093935  +1.71  -4.18c   -0.0000          42
iter: 426 19:37:17    -6.049668  +1.76  -5.19c   -0.0000          43
iter: 427 19:38:49    -6.002797  +1.80  -4.84c   -0.0000          44
iter: 428 19:40:18    -5.951984  +1.85  -4.38c   -0.0000          43
iter: 429 19:41:45    -5.896552  +1.89  -4.66c   -0.0000          42
iter: 430 19:43:12    -5.833549  +1.93  -5.10c   -0.0000          42
iter: 431 19:44:42    -5.757727  +1.98  -4.64c   -0.0000          43
iter: 432 19:46:09    -5.670163  +2.03  -5.20c   -0.0000          42
iter: 433 19:47:34    -5.570004  +2.09  -5.08c   -0.0000          41
iter: 434 19:48:59    -5.460344  +2.13  -5.39c   -0.0000          41
iter: 435 19:50:24    -5.334685  +2.18  -5.36c   -0.0000          41
iter: 436 19:51:47    -5.174906  +2.24  -3.86    -0.0000          40
iter: 437 19:53:10    -4.984899  +2.30  -4.00    -0.0000          40
iter: 438 19:54:35    -4.757901  +2.37  -5.46c   -0.0000          41
iter: 439 19:55:58    -4.480078  +2.44  -4.63c   -0.0000          40
iter: 440 19:57:21    -4.131516  +2.51  -4.07c   -0.0000          40
iter: 441 19:58:46    -3.694089  +2.59  -4.23c   -0.0000          41
iter: 442 20:00:05    -3.145938  +2.67  -4.55c   -0.0000          38
iter: 443 20:01:23    -2.461412  +2.76  -5.05c   -0.0000          38
iter: 444 20:02:43    -1.609023  +2.85  -5.31c   -0.0000          38
iter: 445 20:04:04    -0.549459  +2.95  -5.44c   -0.0000          39
iter: 446 20:05:31     0.764436  +3.04  -4.24c   -0.0000          42
iter: 447 20:06:56     2.391159  +3.14  -4.10c   -0.0000          41
iter: 448 20:08:28     4.406943  +3.23  -4.60c   -0.0000          44
iter: 449 20:11:56     6.740156  +3.08  -1.69    -0.0000         101
iter: 450 20:12:51    -5.359573  +2.08  -5.32c   -0.0000          17
iter: 451 20:13:23    -6.109970  +1.77  -4.37c   -0.0000          15
iter: 452 20:13:52    -6.407633  +1.35  -4.65c   -0.0000          14
iter: 453 20:14:22    -6.470475  +1.12  -5.12c   -0.0000          14
iter: 454 20:14:49    -6.503059  +0.60  -4.76c   -0.0000          13
iter: 455 20:15:21    -6.513781  +0.33  -4.77c   -0.0000          15
iter: 456 20:15:48    -6.494391  +0.81  -4.26c   -0.0000          13
iter: 457 20:16:13    -6.517882  +0.39  -4.82c   +0.0000          12
iter: 458 20:16:35    -6.525322  +0.01  -4.74c   +0.0000          10
iter: 459 20:17:00    -6.526802  +0.05  -5.16c   +0.0000          12
iter: 460 20:17:27    -6.520932  +0.43  -5.42c   +0.0000          13
iter: 461 20:17:53    -6.524472  +0.32  -5.06c   +0.0000          12
iter: 462 20:18:18    -6.524166c +0.35  -4.93c   +0.0000          12
iter: 463 20:18:45    -6.504259  +0.79  -5.31c   +0.0000          13
iter: 464 20:19:17    -6.468315  +0.99  -4.54c   +0.0000          15
iter: 465 20:19:44    -6.419613  +1.18  -4.36c   +0.0000          13
iter: 466 20:20:11    -6.330019  +1.40  -3.81    +0.0000          13
iter: 467 20:20:41    -6.207110  +1.58  -5.48c   +0.0000          14
iter: 468 20:21:12    -6.335899  +1.39  -5.23c   +0.0000          15
iter: 469 20:21:41    -6.414123  +1.18  -5.29c   +0.0000          14
iter: 470 20:22:11    -6.333402  +1.40  -5.46c   +0.0000          14
iter: 471 20:22:38    -6.215187  +1.57  -3.99    +0.0000          13
iter: 472 20:23:10    -6.070671  +1.72  -4.24c   +0.0000          15
iter: 473 20:23:41    -5.938051  +1.82  -4.72c   +0.0000          15
iter: 474 20:24:19    -5.783278  +1.97  -4.87c   +0.0000          18
iter: 475 20:24:53    -5.607827  +2.06  -4.71c   +0.0000          16
iter: 476 20:25:26    -5.765921  +1.98  -5.31c   +0.0000          16
iter: 477 20:26:00    -5.915899  +1.90  -5.18c   +0.0000          16
iter: 478 20:26:36    -5.992850  +1.98  -5.02c   +0.0000          17
iter: 479 20:27:09    -5.978350  +1.94  -4.67c   +0.0000          16
iter: 480 20:27:45    -6.131200  +1.65  -4.52c   +0.0000          17
iter: 481 20:28:23    -5.941438  +1.85  -4.69c   +0.0000          18
iter: 482 20:28:59    -5.714215  +2.01  -5.42c   +0.0000          17
iter: 483 20:29:32    -5.457712  +2.13  -4.53c   +0.0000          16
iter: 484 20:30:06    -5.183533  +2.21  -4.60c   +0.0000          16
iter: 485 20:30:40    -4.926393  +2.27  -5.32c   +0.0000          16
iter: 486 20:31:15    -4.972813  +2.27  -5.72c   +0.0000          17
iter: 487 20:31:49    -3.685553  +2.53  -5.08c   +0.0000          16
iter: 488 20:32:29    -4.944449  +2.41  -5.23c   +0.0000          19
iter: 489 20:33:07    -6.281045  +2.15  -5.03c   +0.0000          18
iter: 490 20:33:50    -7.537665  +1.47  -4.55c   +0.0000          21
iter: 491 20:34:34    -7.921849  +0.85  -4.99c   +0.0000          21
iter: 492 20:38:01    -7.976823  +0.86  -1.63    +0.0000         101
iter: 493 20:38:41    -7.736426  +1.78  -4.62c   +0.0000          19
iter: 494 20:39:16    -8.103188  +1.46  -4.74c   +0.0000          17
iter: 495 20:39:54    -8.397544  +1.74  -5.24c   +0.0000          18
iter: 496 20:40:29    -9.096898  +1.29  -3.65    +0.0000          17
iter: 497 20:41:04    -8.135940  +2.52  -5.05c   +0.0000          17
iter: 498 20:41:42    -8.968920  +1.94  -5.56c   +0.0000          18
iter: 499 20:42:17    -9.295040  +1.75  -5.28c   +0.0000          17
iter: 500 20:42:53    -9.422744  +1.49  -5.30c   +0.0000          17
iter: 501 20:43:26    -9.556766  +0.60  -4.99c   +0.0000          16
iter: 502 20:43:58    -9.577577  +0.26  -5.54c   +0.0000          15
iter: 503 20:44:31    -9.584687  -0.22  -4.19c   +0.0000          16
iter: 504 20:45:02    -9.569105  +0.77  -5.20c   +0.0000          15
iter: 505 20:45:32    -9.584513  +0.25  -4.74c   +0.0000          14
iter: 506 20:46:01    -9.590415  -0.13  -4.37c   +0.0000          14
iter: 507 20:46:34    -9.589696  +0.09  -5.40c   +0.0000          16
iter: 508 20:47:04    -9.593542c -0.84  -5.22c   +0.0000          14
iter: 509 20:47:31    -9.593946  -1.21  -5.68c   +0.0000          13
iter: 510 20:47:56    -9.594137c -1.58  -5.07c   +0.0000          12
iter: 511 20:48:17    -9.593583c -0.74  -4.98c   +0.0000          10
iter: 512 20:48:32    -9.594248c -2.18  -5.48c   +0.0000           7
iter: 513 20:48:49    -9.594275c -3.88  -5.05c   +0.0000           8
iter: 514 20:49:04    -9.594275c -2.99  -5.43c   +0.0000           7
iter: 515 20:49:17    -9.594270c -2.48  -5.14c   +0.0000           6
iter: 516 20:49:30    -9.594276c -2.81  -5.11c   +0.0000           6
iter: 517 20:49:45    -9.594281c -3.99  -4.71c   +0.0000           7
iter: 518 20:50:00    -9.594282c -3.99  -5.27c   +0.0000           7
iter: 519 20:50:13    -9.594282c -3.92  -5.20c   +0.0000           6
iter: 520 20:50:28    -9.594277c -2.88  -4.06c   +0.0000           7
iter: 521 20:50:45    -9.594282c -4.71  -5.39c   +0.0000           8
iter: 522 20:50:47    -9.594282c -5.93  -5.76c   +0.0000           1
iter: 523 20:50:50    -9.594282c -5.23  -5.29c   +0.0000           1
iter: 524 20:51:01    -9.594282c -5.23  -4.51c   +0.0000           5
iter: 525 20:51:14    -9.594282c -5.76  -5.58c   +0.0000           6
iter: 526 20:51:16    -9.594282c -5.62  -5.86c   +0.0000           1
iter: 527 20:51:19    -9.594282c -5.68  -5.96c   +0.0000           1
iter: 528 20:51:30    -9.594282c -6.36c -4.78c   +0.0000           5

Occupied states converged after 1131 e/g evaluations
Unoccupied states are not converged.

Converged after 528 iterations.

Dipole moment: (0.000014, 0.000055, 0.350984) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.598405)
   1 H  ( 0.000000,  0.000000,  0.022717)
   2 H  ( 0.000000,  0.000000,  0.022719)

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

Kinetic:        +19.384238
Potential:      -18.159284
External:        +0.000000
XC:             -11.139127
Entropy (-ST):   +0.000000
Local:           +0.319890
SIC:             +0.000000
--------------------------
Free energy:     -9.594282
Extrapolated:    -9.594282

Spin contamination: 0.934647 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.54108    1.00000    -31.93888    1.00000
    1    -17.89758    1.00000    -18.15579    1.00000
    2    -14.32337    1.00000    -14.87680    1.00000
    3    -10.45724    0.00000    -14.76061    1.00000
    4     -2.85816    1.00000     -0.76260    0.00000
    5     10.94319    0.00000      1.37962    0.00000
    6     12.56626    0.00000      8.86508    0.00000
    7     14.08161    0.00000     10.53302    0.00000
    8     14.86318    0.00000     12.34081    0.00000
    9     19.74499    0.00000     13.96613    0.00000
   10     19.97672    0.00000     18.89838    0.00000
   11     20.18430    0.00000     19.70658    0.00000
   12     24.30321    0.00000     20.02018    0.00000
   13     33.40766    0.00000     23.84104    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.044     0.044   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.858     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:                                0.258     0.258   0.0% |
 Hartree integrate/restrict:                 0.047     0.047   0.0% |
 Poisson:                                    0.148     0.007   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.028     0.028   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:                                 1.396     1.396   0.0% |
 vbar:                                       0.005     0.005   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               19006.090     2.831   0.0% |
 Apply hamiltonian:                          0.186     0.186   0.0% |
 Density:                                    0.041     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.035     0.035   0.0% |
  Multipole moments:                         0.001     0.001   0.0% |
  Pseudo density:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               19000.375    53.051   0.3% |
  Get Search Direction:                    235.769   235.769   1.2% |
  Inner loop:                            18696.295   290.648   1.5% ||
   Energy and gradients:                  1848.965    58.720   0.3% |
    Unitary gradients:                      82.503    82.503   0.4% |
    e/g grid calculations:                1707.742    59.123   0.3% |
     Apply hamiltonian:                   1648.619  1648.619   8.7% |--|
   Unitary matrix:                           4.320     4.320   0.0% |
   Update Kohn-Sham energy:              16552.363     0.379   0.0% |
    Density:                               356.076     0.219   0.0% |
     Atomic density matrices:               24.911    24.911   0.1% |
     Mix:                                  293.601   293.601   1.5% ||
     Multipole moments:                      0.985     0.985   0.0% |
     Pseudo density:                        36.360    36.149   0.2% |
      Symmetrize density:                    0.211     0.211   0.0% |
    Hamiltonian:                         16195.908    19.920   0.1% |
     Atomic:                                 2.347     2.306   0.0% |
      XC Correction:                         0.040     0.040   0.0% |
     Calculate atomic Hamiltonians:          2.970     2.970   0.0% |
     Communicate:                         1109.300  1109.300   5.8% |-|
     Hartree integrate/restrict:           291.460   291.460   1.5% ||
     New Kinetic Energy:                    98.790    98.790   0.5% |
     Poisson:                             1577.079    46.481   0.2% |
      Communicate from 1D:                 392.901   392.901   2.1% ||
      Communicate from 2D:                 395.597   395.597   2.1% ||
      Communicate to 1D:                   215.244   215.244   1.1% |
      Communicate to 2D:                   303.632   303.632   1.6% ||
      FFT 1D:                               81.616    81.616   0.4% |
      FFT 2D:                              141.608   141.608   0.7% |
     XC 3D grid:                         13061.898 13061.898  68.7% |--------------------------|
     vbar:                                  32.145    32.145   0.2% |
  Orthonormalize:                           15.260     0.214   0.0% |
   calc_s_matrix:                            2.220     2.220   0.0% |
   inverse-cholesky:                         2.238     2.238   0.0% |
   projections:                              0.134     0.134   0.0% |
   rotate_psi_s:                            10.455    10.455   0.1% |
 Hamiltonian:                                1.773     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:                0.043     0.043   0.0% |
  New Kinetic Energy:                        0.011     0.011   0.0% |
  Poisson:                                   0.144     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:                        0.023     0.023   0.0% |
   Communicate to 2D:                        0.032     0.032   0.0% |
   FFT 1D:                                   0.009     0.009   0.0% |
   FFT 2D:                                   0.015     0.015   0.0% |
  XC 3D grid:                                1.449     1.449   0.0% |
  vbar:                                      0.003     0.003   0.0% |
 Orthonormalize:                             0.032     0.000   0.0% |
  Orthonormalize:                            0.032     0.000   0.0% |
   calc_s_matrix:                            0.004     0.004   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.021     0.021   0.0% |
 Subspace diag:                              0.852     0.001   0.0% |
  calc_h_matrix:                             0.762     0.029   0.0% |
   Apply hamiltonian:                        0.733     0.733   0.0% |
  diagonalize:                               0.006     0.006   0.0% |
  rotate_psi:                                0.083     0.083   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.796     4.796   0.0% |
-------------------------------------------------------------------
Total:                                             19012.789 100.0%

Memory usage: 523.77 MiB
Date: Mon Oct  2 20:51:33 2023
