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

User:   aes38@compute-86
Date:   Sat Aug 26 12:53:42 2023
Arch:   x86_64
Pid:    605665
CWD:    /users/home/aes38/Rydberg/new/water/sicfromreal/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/Real/thirdext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: 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: 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 

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: 319.01 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                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}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

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: PZ-SIC
       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: 387.08 MiB
  Calculator: 149.84 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  14 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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 |     /                                                /         
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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
                         energy  eigst   dens
iter:   1 14:14:25    -0.670925  +1.94  -1.85    +0.0000
iter:   2 14:58:24    -1.242672  +1.52  -1.77    +0.0000
iter:   3 15:13:14    -4.745380  +1.61  -14.85c   +0.0000
iter:   4 15:23:14    -0.473531  +1.28  -15.37c   -0.0000
iter:   5 15:46:02    -2.166817  +1.10  -14.92c   +0.0000
iter:   6 15:55:47    -3.878437  +1.15  -15.65c   -0.0000
iter:   7 16:02:08    -2.678662  +1.17  -15.05c   -0.0000
iter:   8 16:12:00    -2.256491  +1.00  -15.58c   -0.0000
iter:   9 16:17:44    -1.783012  +0.88  -15.12c   +0.0000
iter:  10 17:02:08    -2.179707  +0.32  -1.93    +0.0000
iter:  11 17:04:24    -1.340743  +1.13  -14.86c   -0.0000
iter:  12 17:06:00    -2.345601  +1.01  -15.36c   -0.0000
iter:  13 17:07:33    -2.077199  +0.97  -15.39c   -0.0000
iter:  14 17:09:09    -2.182149  +0.95  -15.22c   -0.0000
iter:  15 17:13:03    -2.216261  +1.00  -15.38c   -0.0000
iter:  16 17:14:35    -1.784956  +1.12  -15.45c   -0.0000
iter:  17 17:17:02    -2.017676  +1.23  -15.34c   +0.0000
iter:  18 17:19:22    -2.086607  +0.94  -15.32c   +0.0000
iter:  19 17:20:58    -1.807055  +0.73  -15.07c   +0.0000
iter:  20 17:22:31    -2.280429  +0.99  -15.24c   -0.0000
iter:  21 17:29:15    -2.004524  -0.59  -4.02c   +0.0000
iter:  22 17:32:06    -2.030194  -0.27  -4.11c   +0.0000
iter:  23 17:33:08    -1.923409  +1.04  -1.75    +0.0000
iter:  24 17:39:40    -1.797395  +1.25  -14.71c   +0.0000
iter:  25 17:40:32    -1.509046  +1.53  -15.24c   +0.0000
iter:  26 17:44:51    -2.119386  +1.37  -15.21c   +0.0000
iter:  27 17:45:48    -1.980694  +1.82  -15.70c   +0.0000
iter:  28 17:46:42    -1.985298  +2.20  -15.50c   +0.0000
iter:  29 17:49:42    -1.369756  +2.24  -14.62c   +0.0000
iter:  30 17:50:39    -0.514444  +2.68  -15.58c   +0.0000
iter:  31 17:59:55    -1.544166  +1.34  -1.83    +0.0000
iter:  32 18:01:06    -1.347035  +2.29  -14.88c   -0.0000
iter:  33 18:01:58    -1.058132  +2.54  -15.32c   +0.0000
iter:  34 18:02:56    -0.398297  +2.56  -15.32c   +0.0000
iter:  35 18:04:21    -2.140963  +2.02  -15.44c   -0.0000
iter:  36 18:08:44    -0.821391  +1.78  -15.15c   -0.0000
iter:  37 18:09:41    -2.900475  +1.68  -15.11c   -0.0000
iter:  38 18:10:35     0.871478  +2.65  -15.53c   +0.0000
iter:  39 18:12:30    -1.285683  +2.36  -15.38c   -0.0000
iter:  40 18:22:35    -2.523554  +1.10  -2.07    +0.0000
iter:  41 18:24:12    -2.714744  +1.27  -14.40c   -0.0000
iter:  42 18:34:27    -2.010883  +1.20  -1.93    +0.0000
iter:  43 18:35:16    -1.807841  +1.12  -1.76    +0.0000
iter:  44 18:45:23    -2.145556  +0.55  -1.75    -0.0000
iter:  45 18:48:11     0.801098  +2.96  -14.81c   -0.0000
iter:  46 18:49:06    -0.127563  +2.85  -15.42c   -0.0000
iter:  47 18:56:44    -1.980954  -0.12  -4.52c   -0.0000
iter:  48 18:58:49    -2.006484  -0.34  -5.23c   -0.0000
iter:  49 19:00:48    -2.019129  -0.36  -4.52c   -0.0000
iter:  50 19:03:13    -2.007159  +0.58  -4.84c   -0.0000
iter:  51 19:05:02    -2.029328  +0.25  -4.90c   -0.0000
iter:  52 19:06:52    -2.040305  -0.26  -4.05c   -0.0000
iter:  53 19:08:37    -2.045656  -0.32  -4.64c   -0.0000
iter:  54 19:10:34    -2.026553  +0.63  -4.83c   -0.0000
iter:  55 19:12:05    -2.049077  -0.51  -2.56    -0.0000
iter:  56 19:13:20    -2.051441  -1.40  -5.17c   -0.0000
iter:  57 19:14:46    -2.051047c -0.54  -4.52c   -0.0000
iter:  58 19:16:10    -2.051705c -0.42  -4.54c   -0.0000
iter:  59 19:17:46    -2.049024c +0.10  -4.98c   -0.0000
iter:  60 19:19:35    -2.054410  -1.42  -3.93    -0.0000
iter:  61 19:20:55    -2.054670  -1.15  -4.55c   -0.0000
iter:  62 19:22:09    -2.054774c -1.02  -4.00    -0.0000
iter:  63 19:23:29    -2.051827c -0.26  -3.70    -0.0000
iter:  64 19:24:58    -2.055124c -1.75  -4.76c   -0.0000
iter:  65 19:26:07    -2.055283c -2.86  -4.43c   -0.0000
iter:  66 19:27:19    -2.055264c -1.84  -4.32c   -0.0000
iter:  67 19:28:28    -2.055208c -1.53  -3.86    -0.0000
iter:  68 19:29:48    -2.054678c -0.61  -5.22c   -0.0000
iter:  69 19:30:40    -2.055490c -2.75  -5.22c   -0.0000
iter:  70 19:31:39    -2.055513c -2.39  -4.37c   -0.0000
iter:  71 19:32:46    -2.055547c -1.99  -4.16c   -0.0000
iter:  72 19:34:00    -2.055490c -1.63  -5.38c   -0.0000
iter:  73 19:35:15    -2.055650c -2.40  -5.10c   -0.0000
iter:  74 19:36:19    -2.055675c -2.97  -3.96    -0.0000
iter:  75 19:37:31    -2.055724c -3.40  -4.14c   -0.0000
iter:  76 19:38:40    -2.055590c -1.43  -5.14c   -0.0000
iter:  77 19:39:45    -2.055742c -2.44  -4.58c   -0.0000
iter:  78 19:40:49    -2.055756c -3.30  -4.43c   -0.0000
iter:  79 19:41:53    -2.055756c -2.94  -5.06c   -0.0000
iter:  80 19:43:01    -2.055762c -2.99  -3.99    -0.0000
iter:  81 19:44:09    -2.055734c -2.30  -4.26c   -0.0000
iter:  82 19:44:38    -2.055768c -3.77  -4.88c   -0.0000
iter:  83 19:45:44    -2.055770c -3.99  -4.19c   -0.0000
iter:  84 19:46:50    -2.055769c -3.23  -4.01c   -0.0000
iter:  85 19:47:54    -2.055768c -2.98  -4.65c   -0.0000
iter:  86 19:48:58    -2.055771c -3.05  -4.89c   -0.0000
iter:  87 19:49:33    -2.055775c -3.20  -4.93c   -0.0000
iter:  88 19:50:44    -2.055775c -3.20  -4.73c   -0.0000
iter:  89 19:51:49    -2.055774c -3.10  -4.97c   -0.0000
iter:  90 19:52:54    -2.055773c -2.92  -4.63c   -0.0000
iter:  91 19:53:24    -2.055779c -4.06  -5.23c   -0.0000
iter:  92 19:54:16    -2.055779c -4.57  -4.96c   -0.0000
iter:  93 19:54:29    -2.055780c -4.64  -4.13c   -0.0000
iter:  94 19:55:28    -2.055779c -4.23  -4.54c   -0.0000
iter:  95 19:56:38    -2.055778c -3.52  -4.91c   -0.0000
iter:  96 19:57:08    -2.055780c -4.99  -5.22c   -0.0000
iter:  97 19:57:15    -2.055780c -5.61  -5.30c   -0.0000
iter:  98 19:57:31    -2.055780c -4.42  -5.35c   -0.0000
iter:  99 19:58:32    -2.055780c -4.48  -4.60c   -0.0000
iter: 100 19:58:59    -2.055780c -4.49  -4.70c   -0.0000
iter: 101 19:59:14    -2.055780c -5.08  -4.79c   -0.0000
iter: 102 19:59:43    -2.055780c -5.31  -5.15c   -0.0000
iter: 103 19:59:58    -2.055780c -6.25c -5.12c   -0.0000

Occupied states converged after 1361 KS and 1496 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  19:59:59   -9.016955     6.9e+01
iter:   2  20:00:01   -9.063239     6.0e+01
iter:   3  20:00:02   -9.015250     2.6e+02
iter:   4  20:00:04   -9.154597     3.6e+01
iter:   5  20:00:05   -9.196372     4.8e+01
iter:   6  20:00:07   -9.238158     1.5e+01
iter:   7  20:00:08   -9.272699     3.9e+01
iter:   8  20:00:09   -9.212003     2.7e+02
iter:   9  20:00:11   -9.292934     6.1e+01
iter:  10  20:00:12   -9.305542     3.5e+01
iter:  11  20:00:14   -9.321098     1.1e+01
iter:  12  20:00:15   -9.344669     8.6e+00
iter:  13  20:00:17   -9.354872     1.8e+01
iter:  14  20:00:18   -9.364788     1.5e+01
iter:  15  20:00:19   -9.374008     3.9e+00
iter:  16  20:00:21   -9.375397     5.9e+00
iter:  17  20:00:22   -9.368138     2.5e+01
iter:  18  20:00:24   -9.376108     3.1e+00
iter:  19  20:00:25   -9.375249     1.9e+00
iter:  20  20:00:27   -9.371881     8.1e+00
iter:  21  20:00:28   -9.373965     2.7e+00
iter:  22  20:00:30   -9.374598     3.3e+00
iter:  23  20:00:31   -9.374983     3.9e+00
iter:  24  20:00:33   -9.376272     2.1e+00
iter:  25  20:00:34   -9.376499     2.2e+00
iter:  26  20:00:36   -9.376103     2.7e+00
iter:  27  20:00:37   -9.375495     1.8e+00
iter:  28  20:00:39   -9.369080     1.5e+01
iter:  29  20:00:40   -9.373649     4.6e-01
iter:  30  20:00:41   -9.374105     4.8e-01
iter:  31  20:00:43   -9.373858     1.5e+00
iter:  32  20:00:44   -9.356392     5.3e+01
iter:  33  20:00:46   -9.373972     1.4e+00
iter:  34  20:00:47   -9.374389     4.1e-01
iter:  35  20:00:49   -9.373480     2.6e+00
iter:  36  20:00:50   -9.373103     2.4e+00
iter:  37  20:00:51   -9.368334     1.1e+01
iter:  38  20:00:53   -9.372283     2.1e-01
iter:  39  20:00:54   -9.372291     9.7e-02
iter:  40  20:00:56   -9.371394     4.4e-01
iter:  41  20:00:57   -9.370590     3.4e-01
iter:  42  20:00:59   -9.364772     1.2e+01
iter:  43  20:01:00   -9.368846     2.5e-01
iter:  44  20:01:01   -9.368917     4.8e-02
iter:  45  20:01:03   -9.367964     4.0e-01
iter:  46  20:01:04   -9.366924     2.9e-01
iter:  47  20:01:06   -9.362155     8.2e+00
iter:  48  20:01:07   -9.365545     4.8e-02
iter:  49  20:01:09   -9.365555     1.7e-02
iter:  50  20:01:10   -9.364704     4.0e-01
iter:  51  20:01:12   -9.363395     1.2e+00
iter:  52  20:01:13   -9.363041     1.4e-01
iter:  53  20:01:14   -9.362106     4.6e-02
iter:  54  20:01:16   -9.361134     1.4e-01
iter:  55  20:01:17   -9.359099     1.4e+00
iter:  56  20:01:19   -9.358217     1.2e-01
iter:  57  20:01:20   -9.357992     2.8e-02
iter:  58  20:01:22   -9.357170     2.7e-01
iter:  59  20:01:23   -9.354933     2.0e+00
iter:  60  20:01:25   -9.352281     1.8e+00
iter:  61  20:01:26   -9.338191     8.4e+00
iter:  62  20:01:27   -9.333654     9.1e-01
iter:  63  20:01:29   -9.324551     2.2e+00
iter:  64  20:01:30   -9.302146     7.7e+00
iter:  65  20:01:32   -9.268835     6.3e+01
iter:  66  20:01:33   -9.286065     5.6e+00
iter:  67  20:01:35   -9.297546     1.9e+00
iter:  68  20:01:36   -9.293274     3.8e-01
iter:  69  20:01:38   -9.267534     1.1e+01
iter:  70  20:01:39   -9.211685     9.9e+01
iter:  71  20:01:40   -9.254664     2.3e+00
iter:  72  20:01:42   -9.255611     8.2e-02
iter:  73  20:01:43   -9.248154     5.6e+00
iter:  74  20:01:45   -9.243344     1.8e+00
iter:  75  20:01:46   -9.210739     5.0e+01
iter:  76  20:01:48   -9.223576     3.0e+00
iter:  77  20:01:49   -9.221701     9.1e-01
iter:  78  20:01:50   -9.209112     3.6e+00
iter:  79  20:01:52   -9.183362     9.2e+00
iter:  80  20:01:53   -8.974571     4.8e+02
iter:  81  20:01:55   -9.147061     5.6e+00
iter:  82  20:01:56   -9.159352     4.0e-02
iter:  83  20:01:58   -9.156356     1.7e-01
iter:  84  20:01:59   -9.130250     1.6e+01
iter:  85  20:02:00   -9.127197     1.6e+00
iter:  86  20:02:02   -9.130420     3.4e-01
iter:  87  20:02:03   -9.128662     1.7e-01
iter:  88  20:02:05   -9.110841     9.8e+00
iter:  89  20:02:06   -9.095487     2.5e+00
iter:  90  20:02:08   -9.089238     3.8e-01
iter:  91  20:02:09   -9.069800     1.6e-01
iter:  92  20:02:11   -9.063866     2.4e+00
iter:  93  20:02:12   -9.060888     7.0e-01
iter:  94  20:02:13   -9.057318     1.5e+00
iter:  95  20:02:15   -9.055817     2.4e-01
iter:  96  20:02:16   -9.054910     2.2e-01
iter:  97  20:02:18   -9.052571     1.6e+00
iter:  98  20:02:19   -9.049387     3.0e+00
iter:  99  20:02:21   -9.050407     1.7e-01
iter: 100  20:02:22   -9.049827     4.0e-01
iter: 101  20:02:23   -9.048063     8.0e-01
iter: 102  20:02:25   -9.044601     4.0e+00
iter: 103  20:02:26   -9.042489     3.1e+00
iter: 104  20:02:28   -9.044282     1.1e-01
iter: 105  20:02:29   -9.044264     9.1e-02
iter: 106  20:02:31   -9.042787     7.1e-01
iter: 107  20:02:32   -9.039222     3.9e+00
iter: 108  20:02:33   -9.039959     2.8e-01
iter: 109  20:02:35   -9.039252     3.3e-02
iter: 110  20:02:36   -9.037199     3.5e-01
iter: 111  20:02:38   -9.035028     4.4e-01
iter: 112  20:02:39   -9.020290     3.1e+01
iter: 113  20:02:41   -9.032467     9.5e-02
iter: 114  20:02:42   -9.032590     2.6e-02
iter: 115  20:02:43   -9.032511     9.7e-02
iter: 116  20:02:45   -9.032089     2.3e-01
iter: 117  20:02:46   -9.031459     5.5e-02
iter: 118  20:02:48   -9.030814     4.4e-02
iter: 119  20:02:49   -9.029375     1.2e-01
iter: 120  20:02:51   -9.028733     6.7e-01
iter: 121  20:02:52   -9.029114     5.1e-02
iter: 122  20:02:54   -9.029127     1.4e-02
iter: 123  20:02:55   -9.029013     6.1e-02
iter: 124  20:02:56   -9.028846     2.1e-01
iter: 125  20:02:58   -9.028727     2.0e-01
iter: 126  20:02:59   -9.028828     3.9e-03
iter: 127  20:03:01   -9.028827     5.3e-03
iter: 128  20:03:02   -9.028756     4.6e-02
iter: 129  20:03:04   -9.028619     8.1e-02
iter: 130  20:03:05   -9.028392     3.4e-02
iter: 131  20:03:06   -9.028174     1.7e-02
iter: 132  20:03:08   -9.027677     8.8e-02
iter: 133  20:03:09   -9.027501     1.9e-01
iter: 134  20:03:11   -9.027643     1.1e-02
iter: 135  20:03:12   -9.027666     4.9e-03
iter: 136  20:03:14   -9.027658     1.0e-02
iter: 137  20:03:15   -9.027535     1.8e-01
iter: 138  20:03:17   -9.027577     1.2e-02
iter: 139  20:03:18   -9.027551     6.5e-04
iter: 140  20:03:19   -9.027490     8.3e-03
iter: 141  20:03:21   -9.027400     1.5e-02
iter: 142  20:03:22   -9.027099     2.4e-01
iter: 143  20:03:24   -9.027203     1.1e-03
iter: 144  20:03:25   -9.027201     6.8e-04
iter: 145  20:03:27   -9.027088     1.4e-02
iter: 146  20:03:28   -9.026964     3.8e-02
iter: 147  20:03:29   -9.026852     2.4e-03
iter: 148  20:03:31   -9.026772     1.0e-03
iter: 149  20:03:32   -9.026653     2.8e-02
iter: 150  20:03:34   -9.026595     5.2e-03
iter: 151  20:03:35   -9.026615     6.9e-04
iter: 152  20:03:37   -9.026617     7.7e-04
iter: 153  20:03:38   -9.026590     5.6e-03
iter: 154  20:03:40   -9.026569     8.4e-04
iter: 155  20:03:41   -9.026506     4.1e-04

Unoccupied orbitals converged after 155 iterations

Converged after 103 iterations.

Dipole moment: (0.154141, 0.000148, -0.424826) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.673776)
   1 H  ( 0.000000,  0.000000,  0.010648)
   2 H  ( 0.000000,  0.000000,  0.010656)

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

Kinetic:         +5.397856
Potential:       -4.276478
External:        +0.000000
XC:              -5.831189
Entropy (-ST):   +0.000000
Local:           +0.307528
SIC:             +2.346503
--------------------------
Free energy:     -2.055780
Extrapolated:    -2.055780

Spin contamination: 1.001016 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -41.16422    1.00000    -42.60967    1.00000
    1    -27.97272    1.00000    -28.85012    1.00000
    2    -24.33285    1.00000    -25.14738    1.00000
    3     -2.62471    1.00000    -24.96049    1.00000
    4    -13.65386    0.00000     -4.24869    0.00000
    5     -4.39134    0.00000     -2.13248    0.00000
    6     -2.41672    0.00000     -0.25435    0.00000
    7     -1.60547    0.00000     -0.00949    0.00000
    8     -1.05682    0.00000      0.50228    0.00000
    9     -0.71290    0.00000      0.53608    0.00000
   10     -0.36198    0.00000      0.75700    0.00000
   11     -0.35925    0.00000      0.77087    0.00000
   12     -0.34023    0.00000      0.81270    0.00000
   13     -0.25876    0.00000      0.84312    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    2    -31.93533    1.00000    2    -33.35551    1.00000
    1    -31.93531    1.00000    3    -33.35159    1.00000
    0    -29.53950    1.00000    1    -27.43492    1.00000
   10     -5.55869    0.00000    0    -27.42565    1.00000
    6     -5.51280    0.00000    4     -3.46781    0.00000
    9     -4.18371    0.00000   11     -1.37082    0.00000
    3     -2.68436    1.00000    7     -0.23772    0.00000
    8     -2.16737    0.00000    5      0.06715    0.00000
   12     -2.09804    0.00000    6      0.15535    0.00000
    5     -1.54585    0.00000    9      0.18422    0.00000
   11     -1.37308    0.00000    8      0.45021    0.00000
    4     -1.34199    0.00000   10      0.49196    0.00000
   13     -0.71250    0.00000   12      0.57459    0.00000
    7     -0.66329    0.00000   13      0.72992    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.893674 -12.324188  -0.430514    1.000  1.000
band:   1   11.327851 -11.618478  -0.290627    1.000  1.000
band:   2   11.327907 -11.618535  -0.290628    1.000  1.000
band:   3    1.814388  -2.022766  -0.208378    1.000  1.000
---------------------------------------------------------
Total       36.363820 -37.583967  -1.220147


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.296060 -11.632348  -0.336289    1.000  1.000
band:   1   11.295886 -11.631683  -0.335797    1.000  1.000
band:   2   11.570323 -11.797454  -0.227130    1.000  1.000
band:   3   11.569874 -11.797014  -0.227140    1.000  1.000
---------------------------------------------------------
Total       45.732142 -46.858499  -1.126356


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.556     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:                           0.123     0.123   0.0% |
 Hartree integrate/restrict:            0.133     0.133   0.0% |
 Initialize Hamiltonian:                0.018     0.018   0.0% |
 Poisson:                               0.675     0.049   0.0% |
  Communicate from 1D:                  0.087     0.087   0.0% |
  Communicate from 2D:                  0.116     0.116   0.0% |
  Communicate to 1D:                    0.118     0.118   0.0% |
  Communicate to 2D:                    0.094     0.094   0.0% |
  FFT 1D:                               0.058     0.058   0.0% |
  FFT 2D:                               0.153     0.153   0.0% |
 XC 3D grid:                            2.597     2.597   0.0% |
 vbar:                                  0.006     0.006   0.0% |
LCAO initialization:                    1.340     0.797   0.0% |
 LCAO eigensolver:                      0.337     0.001   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.140     0.140   0.0% |
  Orbital Layouts:                      0.195     0.195   0.0% |
  Potential matrix:                     0.001     0.001   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.109     0.109   0.0% |
 Set positions (LCAO WFS):              0.097     0.094   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.000     0.000   0.0% |
  ST tci:                               0.001     0.001   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.001     0.001   0.0% |
SCF-cycle:                          25718.460    22.035   0.1% |
 Apply hamiltonian:                     0.157     0.157   0.0% |
 Direct Minimisation step:          25689.672    80.296   0.3% |
  Get Search Direction:               372.078   372.078   1.4% ||
  Gradient unoccupied orbitals:        51.814    22.773   0.1% |
   Apply hamiltonian:                  17.034    17.034   0.1% |
   Orthonormalize:                     12.007     0.034   0.0% |
    calc_s_matrix:                      2.217     2.217   0.0% |
    inverse-cholesky:                   0.496     0.496   0.0% |
    projections:                        0.017     0.017   0.0% |
    rotate_psi_s:                       9.243     9.243   0.0% |
  Inner loop:                       25173.850   474.435   1.8% ||
   Density:                            14.036     0.003   0.0% |
    Atomic density matrices:            2.270     2.270   0.0% |
    Mix:                                9.487     9.487   0.0% |
    Multipole moments:                  0.383     0.383   0.0% |
    Pseudo density:                     1.893     1.891   0.0% |
     Symmetrize density:                0.002     0.002   0.0% |
   Energy and gradients:            17830.076   170.857   0.7% |
    KS e/g grid calculations:        1558.496    80.465   0.3% |
     Apply hamiltonian:              1478.030  1478.030   5.7% |-|
    SIC e/g grid calculations:      15923.465   142.421   0.6% |
     Get Pseudo Potential:          13875.965 13875.965  53.8% |---------------------|
     PAW:                            1905.078  1905.078   7.4% |--|
    Unitary gradients:                177.258   177.258   0.7% |
   Hamiltonian:                       176.653     0.234   0.0% |
    Atomic:                             0.019     0.019   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.024     0.024   0.0% |
    Communicate:                        5.796     5.796   0.0% |
    Hartree integrate/restrict:         6.056     6.056   0.0% |
    New Kinetic Energy:                13.830    13.830   0.1% |
    Poisson:                           26.167     1.607   0.0% |
     Communicate from 1D:               4.108     4.108   0.0% |
     Communicate from 2D:               4.041     4.041   0.0% |
     Communicate to 1D:                 3.749     3.749   0.0% |
     Communicate to 2D:                 4.442     4.442   0.0% |
     FFT 1D:                            2.529     2.529   0.0% |
     FFT 2D:                            5.692     5.692   0.0% |
    XC 3D grid:                       123.888   123.888   0.5% |
    vbar:                               0.640     0.640   0.0% |
   Unitary matrix:                      1.741     1.741   0.0% |
   Update Kohn-Sham energy:          6676.883     0.148   0.0% |
    Density:                          467.271     0.122   0.0% |
     Atomic density matrices:          69.969    69.969   0.3% |
     Mix:                             318.487   318.487   1.2% |
     Multipole moments:                10.645    10.645   0.0% |
     Pseudo density:                   68.049    67.955   0.3% |
      Symmetrize density:               0.093     0.093   0.0% |
    Hamiltonian:                     6209.464     8.400   0.0% |
     Atomic:                            0.930     0.918   0.0% |
      XC Correction:                    0.012     0.012   0.0% |
     Calculate atomic Hamiltonians:     0.994     0.994   0.0% |
     Communicate:                     192.565   192.565   0.7% |
     Hartree integrate/restrict:      213.558   213.558   0.8% |
     New Kinetic Energy:              448.128   448.128   1.7% ||
     Poisson:                         941.287    53.788   0.2% |
      Communicate from 1D:            146.391   146.391   0.6% |
      Communicate from 2D:            143.917   143.917   0.6% |
      Communicate to 1D:              145.009   145.009   0.6% |
      Communicate to 2D:              158.090   158.090   0.6% |
      FFT 1D:                          90.607    90.607   0.4% |
      FFT 2D:                         203.483   203.483   0.8% |
     XC 3D grid:                     4379.434  4379.434  17.0% |------|
     vbar:                             24.170    24.170   0.1% |
   projections:                         0.026     0.026   0.0% |
  Orthonormalize:                      11.634     0.046   0.0% |
   calc_s_matrix:                       1.969     1.969   0.0% |
   inverse-cholesky:                    2.873     2.873   0.0% |
   projections:                         0.016     0.016   0.0% |
   rotate_psi_s:                        6.730     6.730   0.0% |
 Inner loop:                            4.756     0.675   0.0% |
  Energy and gradients:                 2.912     0.043   0.0% |
   KS e/g grid calculations:            0.161     0.019   0.0% |
    Apply hamiltonian:                  0.143     0.143   0.0% |
   SIC e/g grid calculations:           2.678     0.055   0.0% |
    Get Pseudo Potential:               2.169     2.169   0.0% |
    PAW:                                0.453     0.453   0.0% |
   Unitary gradients:                   0.031     0.031   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              1.168     0.000   0.0% |
   Density:                             0.079     0.000   0.0% |
    Atomic density matrices:            0.014     0.014   0.0% |
    Mix:                                0.047     0.047   0.0% |
    Multipole moments:                  0.000     0.000   0.0% |
    Pseudo density:                     0.018     0.018   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         1.089     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:                        0.031     0.031   0.0% |
    Hartree integrate/restrict:         0.038     0.038   0.0% |
    New Kinetic Energy:                 0.045     0.045   0.0% |
    Poisson:                            0.177     0.011   0.0% |
     Communicate from 1D:               0.027     0.027   0.0% |
     Communicate from 2D:               0.026     0.026   0.0% |
     Communicate to 1D:                 0.026     0.026   0.0% |
     Communicate to 2D:                 0.026     0.026   0.0% |
     FFT 1D:                            0.019     0.019   0.0% |
     FFT 2D:                            0.042     0.042   0.0% |
    XC 3D grid:                         0.789     0.789   0.0% |
    vbar:                               0.007     0.007   0.0% |
 Orthonormalize:                        0.478     0.000   0.0% |
  Orthonormalize:                       0.478     0.001   0.0% |
   calc_s_matrix:                       0.055     0.055   0.0% |
   inverse-cholesky:                    0.274     0.274   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.149     0.149   0.0% |
 SIC e/g grid calculations:             1.362     0.048   0.0% |
  Get Pseudo Potential:                 1.086     1.086   0.0% |
  PAW:                                  0.228     0.228   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                 85.839    85.839   0.3% |
--------------------------------------------------------------
Total:                                        25809.196 100.0%

Memory usage: 3.34 GiB
Date: Sat Aug 26 20:03:50 2023
