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

User:   aes38@compute-86
Date:   Sat Aug 26 12:53:41 2023
Arch:   x86_64
Pid:    605666
CWD:    /users/home/aes38/Rydberg/new/water/sicfromreal/secondext
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/secondext/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: 326.84 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: 392.99 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 13:27:02    -1.245380  +1.95  -5.21c   +0.0000
iter:   2 13:36:40    -2.434987  +1.12  -4.01c   +0.0000
iter:   3 13:46:51    -2.632089  +0.48  -5.46c   +0.0000
iter:   4 13:57:06    -2.675063  +0.45  -4.85c   +0.0000
iter:   5 14:06:34    -2.586549  +1.51  -4.74c   +0.0000
iter:   6 14:12:05    -2.676132  +0.45  -3.67    +0.0000
iter:   7 14:17:52    -2.691356  +0.05  -4.17c   +0.0000
iter:   8 14:22:58    -2.697347  -0.14  -5.55c   +0.0000
iter:   9 14:29:19    -2.682443  +0.81  -5.46c   +0.0000
iter:  10 14:34:12    -2.700275  -0.37  -5.02c   +0.0000
iter:  11 14:38:33    -2.701873  -1.54  -4.43c   +0.0000
iter:  12 14:42:54    -2.702106c -1.79  -4.76c   +0.0000
iter:  13 14:47:59    -2.701891c -0.88  -4.06c   +0.0000
iter:  14 14:52:11    -2.701848c -0.84  -5.38c   +0.0000
iter:  15 14:53:03    -2.702275c -2.26  -4.10c   +0.0000
iter:  16 14:54:06    -2.702302c -3.06  -4.43c   +0.0000
iter:  17 14:56:10    -2.702298c -2.34  -4.89c   +0.0000
iter:  18 15:00:00    -2.702298c -2.27  -4.43c   +0.0000
iter:  19 15:03:19    -2.702286c -1.99  -4.16c   +0.0000
iter:  20 15:04:08    -2.702315c -3.74  -4.66c   +0.0000
iter:  21 15:04:59    -2.702316c -4.34  -5.27c   +0.0000
iter:  22 15:05:47    -2.702316c -3.33  -4.68c   +0.0000
iter:  23 15:06:37    -2.702314c -2.89  -4.77c   +0.0000
iter:  24 15:07:27    -2.702317c -4.29  -5.20c   +0.0000
iter:  25 15:08:16    -2.702318c -4.76  -5.46c   +0.0000
iter:  26 15:09:04    -2.702318c -4.50  -5.35c   +0.0000
iter:  27 15:09:55    -2.702317c -3.50  -5.24c   +0.0000
iter:  28 15:10:47    -2.702318c -4.93  -6.11c   +0.0000
iter:  29 15:11:36    -2.702318c -5.69  -5.83c   +0.0000
iter:  30 15:12:26    -2.702318c -5.05  -5.59c   +0.0000
iter:  31 15:13:18    -2.702318c -4.49  -5.35c   +0.0000
iter:  32 15:15:41    -2.702318c -4.60  -4.40c   +0.0000
iter:  33 15:16:32    -2.702318c -4.98  -5.33c   +0.0000
iter:  34 15:18:55    -2.702318c -4.99  -4.48c   +0.0000
iter:  35 15:19:46    -2.702318c -5.20  -5.19c   +0.0000
iter:  36 15:22:11    -2.702318c -4.10  -4.26c   +0.0000
iter:  37 15:23:01    -2.702318c -5.26  -5.02c   +0.0000
iter:  38 15:25:26    -2.702318c -4.34  -4.56c   +0.0000
iter:  39 15:27:51    -2.702318c -5.61  -4.44c   +0.0000
iter:  40 15:28:42    -2.702318c -5.36  -5.25c   +0.0000
iter:  41 15:31:04    -2.702318c -4.41  -4.52c   +0.0000
iter:  42 15:31:51    -2.702318c -5.48  -5.11c   +0.0000
iter:  43 15:34:32    -2.702318c -4.42  -5.15c   +0.0000
iter:  44 15:36:54    -2.702318c -5.13  -4.65c   +0.0000
iter:  45 15:37:44    -2.702318c -4.88  -5.29c   +0.0000
iter:  46 15:40:09    -2.702318c -4.87  -4.87c   +0.0000
iter:  47 15:41:00    -2.702318c -5.68  -5.25c   +0.0000
iter:  48 15:43:38    -2.702318c -4.32  -4.86c   +0.0000
iter:  49 15:46:21    -2.702318c -5.50  -5.24c   +0.0000
iter:  50 15:47:11    -2.702318c -5.15  -5.45c   +0.0000
iter:  51 15:48:02    -2.702318c -5.67  -5.39c   +0.0000
iter:  52 15:50:55    -2.702318c -4.36  -5.07c   +0.0000
iter:  53 15:53:36    -2.702318c -5.77  -4.97c   +0.0000
iter:  54 15:54:26    -2.702318c -5.35  -5.16c   +0.0000
iter:  55 15:57:33    -2.702316c -3.79  -4.59c   +0.0000
iter:  56 16:00:41    -2.702318c -4.96  -4.50c   +0.0000
iter:  57 16:02:11    -2.702318c -4.06  -4.93c   +0.0000
iter:  58 16:03:02    -2.702318c -5.55  -6.01c   +0.0000
iter:  59 16:03:52    -2.702318c -6.14c -6.08c   +0.0000

Occupied states converged after 373 KS and 637 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:04:03  -14.926481     8.5e+01
iter:   2  16:04:15  -15.080590     1.3e+01
iter:   3  16:04:29  -15.100458     1.2e+01
iter:   4  16:04:42  -15.091643     5.0e+01
iter:   5  16:04:56  -15.084420     5.4e+01
iter:   6  16:05:11  -15.111780     4.8e+00
iter:   7  16:05:25  -15.117624     3.5e+00
iter:   8  16:05:39  -15.118560     1.9e+00
iter:   9  16:05:53  -15.111688     1.6e+01
iter:  10  16:06:06  -15.104391     3.5e+01
iter:  11  16:06:21  -15.119030     1.2e+00
iter:  12  16:06:34  -15.120119     1.9e-01
iter:  13  16:06:48  -15.120163     9.4e-01
iter:  14  16:07:03  -15.117616     8.1e+00
iter:  15  16:07:16  -15.120140     7.1e-01
iter:  16  16:07:29  -15.120622     1.4e-01
iter:  17  16:07:42  -15.120683     2.5e-01
iter:  18  16:07:56  -15.119932     2.4e+00
iter:  19  16:08:10  -15.120606     1.9e-01
iter:  20  16:08:24  -15.120689     9.5e-02
iter:  21  16:08:39  -15.120666     2.2e-01
iter:  22  16:08:52  -15.120059     2.1e+00
iter:  23  16:09:06  -15.120762     1.0e-01
iter:  24  16:09:19  -15.120817     1.5e-02
iter:  25  16:09:33  -15.120809     6.7e-02
iter:  26  16:09:46  -15.120795     1.1e-01
iter:  27  16:09:59  -15.120267     1.6e+00
iter:  28  16:10:14  -15.120813     3.4e-02
iter:  29  16:10:27  -15.120845     2.8e-02
iter:  30  16:10:41  -15.120821     1.4e-01
iter:  31  16:10:55  -15.120792     1.7e-01
iter:  32  16:11:10  -15.120457     8.7e-01
iter:  33  16:11:23  -15.120807     4.4e-02
iter:  34  16:11:37  -15.120846     7.4e-02
iter:  35  16:11:50  -15.120841     1.6e-01
iter:  36  16:12:04  -15.119944     2.8e+00
iter:  37  16:12:17  -15.120832     1.3e-01
iter:  38  16:12:31  -15.120883     4.4e-02
iter:  39  16:12:46  -15.120811     2.9e-01
iter:  40  16:12:59  -15.120853     2.2e-01
iter:  41  16:13:12  -15.119767     3.4e+00
iter:  42  16:13:26  -15.120915     2.1e-02
iter:  43  16:13:40  -15.120932     3.6e-02
iter:  44  16:13:53  -15.120882     2.7e-01
iter:  45  16:14:06  -15.120652     9.5e-01
iter:  46  16:14:20  -15.120944     4.5e-02
iter:  47  16:14:34  -15.120957     4.0e-02
iter:  48  16:14:47  -15.120906     2.3e-01
iter:  49  16:15:01  -15.120197     2.4e+00
iter:  50  16:15:14  -15.120977     5.0e-02
iter:  51  16:15:29  -15.120998     1.2e-02
iter:  52  16:15:42  -15.120961     1.3e-01
iter:  53  16:15:56  -15.120986     8.0e-02
iter:  54  16:16:10  -15.120639     1.1e+00
iter:  55  16:16:23  -15.121002     2.8e-02
iter:  56  16:16:36  -15.120958     1.9e-01
iter:  57  16:16:50  -15.120909     3.4e-01
iter:  58  16:17:03  -15.120773     6.9e-01
iter:  59  16:17:18  -15.121008     2.4e-02
iter:  60  16:17:32  -15.121022     5.1e-03
iter:  61  16:17:46  -15.121007     5.5e-02
iter:  62  16:17:59  -15.120966     1.8e-01
iter:  63  16:18:13  -15.120860     4.6e-01
iter:  64  16:18:27  -15.121017     1.2e-02
iter:  65  16:18:40  -15.120957     2.3e-01
iter:  66  16:18:53  -15.121002     9.8e-02
iter:  67  16:19:08  -15.120987     7.3e-02
iter:  68  16:19:21  -15.121011     2.7e-02
iter:  69  16:19:35  -15.121015     3.0e-02
iter:  70  16:19:48  -15.120861     5.0e-01
iter:  71  16:20:02  -15.121017     1.1e-02
iter:  72  16:20:15  -15.121002     3.5e-02
iter:  73  16:20:28  -15.120875     3.0e-01
iter:  74  16:20:42  -15.120954     1.3e-01
iter:  75  16:20:56  -15.121009     1.7e-02
iter:  76  16:21:09  -15.120984     1.1e-01
iter:  77  16:21:23  -15.118286     8.3e+00
iter:  78  16:21:37  -15.120788     6.4e-01
iter:  79  16:21:50  -15.120904     2.7e-01
iter:  80  16:22:04  -15.120571     1.2e+00
iter:  81  16:22:19  -15.120207     2.3e+00
iter:  82  16:22:33  -15.119855     3.1e+00
iter:  83  16:22:45  -15.120467     9.0e-01
iter:  84  16:22:58  -15.120798     1.8e-01
iter:  85  16:23:13  -15.120688     5.1e-01
iter:  86  16:23:27  -15.120380     1.3e+00
iter:  87  16:23:41  -15.119803     2.0e+00
iter:  88  16:23:55  -15.114695     1.7e+01
iter:  89  16:24:08  -15.116907     1.1e+01
iter:  90  16:24:21  -15.118767     4.5e+00
iter:  91  16:24:34  -15.120086     9.2e-01
iter:  92  16:24:49  -15.120231     1.0e+00
iter:  93  16:25:03  -15.093093     8.3e+01
iter:  94  16:25:16  -15.119637     2.4e+00
iter:  95  16:25:30  -15.118338     6.8e+00
iter:  96  16:25:44  -15.087196     1.0e+02
iter:  97  16:25:57  -15.076361     1.3e+02
iter:  98  16:26:11  -15.103975     4.8e+01
iter:  99  16:26:25  -15.114924     1.6e+01
iter: 100  16:26:38  -15.118687     5.4e+00
iter: 101  16:26:52  -15.095592     7.4e+01
iter: 102  16:27:06  -15.119859     2.9e-01
iter: 103  16:27:20  -15.119147     3.0e+00
iter: 104  16:27:35  -15.114987     1.6e+01
iter: 105  16:27:48  -15.118108     6.1e+00
iter: 106  16:28:02  -15.119934     4.2e-01
iter: 107  16:28:16  -15.120163     1.3e-01
iter: 108  16:28:29  -15.119744     1.7e+00
iter: 109  16:28:43  -15.118550     5.5e+00
iter: 110  16:28:58  -15.120306     3.1e-01
iter: 111  16:29:13  -15.120362     1.2e-01
iter: 112  16:29:26  -15.119848     1.4e+00
iter: 113  16:29:40  -15.119395     2.3e+00
iter: 114  16:29:53  -15.118080     5.4e+00
iter: 115  16:30:06  -15.114016     1.8e+01
iter: 116  16:30:20  -15.120104     1.3e-01
iter: 117  16:30:34  -15.120144     4.1e-01
iter: 118  16:30:48  -15.119813     1.3e+00
iter: 119  16:31:00  -15.119251     2.5e+00
iter: 120  16:31:15  -15.115046     1.5e+01
iter: 121  16:31:28  -15.120054     7.5e-02
iter: 122  16:31:42  -15.120016     5.1e-01
iter: 123  16:31:56  -15.119716     1.4e+00
iter: 124  16:32:10  -15.118333     4.9e+00
iter: 125  16:32:24  -15.119997     1.4e-01
iter: 126  16:32:37  -15.120101     4.5e-02
iter: 127  16:32:51  -15.120015     3.6e-01
iter: 128  16:33:05  -15.118281     5.6e+00
iter: 129  16:33:19  -15.119959     3.1e-01
iter: 130  16:33:32  -15.119977     1.8e-01
iter: 131  16:33:46  -15.119799     7.0e-01
iter: 132  16:34:00  -15.117630     7.1e+00
iter: 133  16:34:14  -15.119917     2.6e-01
iter: 134  16:34:27  -15.119997     4.9e-02
iter: 135  16:34:42  -15.119863     3.7e-01
iter: 136  16:34:56  -15.119310     2.0e+00
iter: 137  16:35:10  -15.118310     5.0e+00
iter: 138  16:35:24  -15.119954     3.3e-02
iter: 139  16:35:38  -15.119967     1.6e-02
iter: 140  16:35:52  -15.119896     2.0e-01
iter: 141  16:36:06  -15.118953     3.0e+00
iter: 142  16:36:19  -15.119772     4.9e-01
iter: 143  16:36:33  -15.119888     1.4e-01
iter: 144  16:36:46  -15.119804     3.6e-01
iter: 145  16:37:00  -15.119018     2.7e+00
iter: 146  16:37:14  -15.119799     2.3e-01
iter: 147  16:37:27  -15.119862     2.6e-02
iter: 148  16:37:41  -15.119818     1.3e-01
iter: 149  16:37:54  -15.118951     2.7e+00
iter: 150  16:38:08  -15.119791     2.2e-01
iter: 151  16:38:22  -15.119853     3.3e-02
iter: 152  16:38:36  -15.119822     1.1e-01
iter: 153  16:38:50  -15.119573     8.8e-01
iter: 154  16:39:04  -15.119722     4.0e-01
iter: 155  16:39:18  -15.119853     1.5e-02
iter: 156  16:39:31  -15.119857     7.6e-03
iter: 157  16:39:46  -15.119842     4.7e-02
iter: 158  16:39:59  -15.119559     9.0e-01
iter: 159  16:40:12  -15.119831     7.2e-02
iter: 160  16:40:24  -15.119850     1.4e-02
iter: 161  16:40:38  -15.119828     7.3e-02
iter: 162  16:40:51  -15.119766     2.6e-01
iter: 163  16:41:04  -15.119829     5.9e-02
iter: 164  16:41:18  -15.119846     1.1e-02
iter: 165  16:41:32  -15.119842     2.5e-02
iter: 166  16:41:45  -15.119822     7.8e-02
iter: 167  16:41:58  -15.119581     8.0e-01
iter: 168  16:42:12  -15.119843     9.0e-03
iter: 169  16:42:26  -15.119846     6.5e-04
iter: 170  16:42:40  -15.119833     3.5e-02
iter: 171  16:42:54  -15.119836     2.1e-02
iter: 172  16:43:09  -15.119571     8.1e-01
iter: 173  16:43:23  -15.119839     1.9e-03
iter: 174  16:43:37  -15.119840     4.3e-04

Unoccupied orbitals converged after 174 iterations

Converged after 59 iterations.

Dipole moment: (-0.000012, -0.000019, 0.327736) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.620306)
   1 H  ( 0.000000,  0.000000,  0.017260)
   2 H  ( 0.000000,  0.000000,  0.017261)

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

Kinetic:         +8.817927
Potential:       -7.025752
External:        +0.000000
XC:              -7.515871
Entropy (-ST):   +0.000000
Local:           +0.310940
SIC:             +2.710438
--------------------------
Free energy:     -2.702318
Extrapolated:    -2.702318

Spin contamination: 0.968592 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -39.77264    1.00000    -40.77099    1.00000
    1    -26.86859    1.00000    -26.88312    1.00000
    2    -22.61566    1.00000    -24.04980    1.00000
    3     -3.27893    1.00000    -23.14090    1.00000
    4    -12.27618    0.00000     -2.85994    0.00000
    5     -3.61536    0.00000     -0.61151    0.00000
    6     -0.74966    0.00000      0.10683    0.00000
    7     -0.73180    0.00000      0.16761    0.00000
    8     -0.40721    0.00000      0.48636    0.00000
    9     -0.31600    0.00000      0.59906    0.00000
   10     -0.02862    0.00000      0.75615    0.00000
   11      0.07640    0.00000      0.78808    0.00000
   12      0.08217    0.00000      0.80769    0.00000
   13      0.26868    0.00000      0.81748    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
    0    -32.16836    1.00000    1    -30.49340    1.00000
    1    -32.16826    1.00000    2    -30.49328    1.00000
    2    -24.55106    1.00000    0    -27.08131    1.00000
    4    -12.27504    0.00000    3    -26.77681    1.00000
    3     -3.64814    1.00000    4     -2.84480    0.00000
    5     -3.59605    0.00000   10      0.14955    0.00000
    6     -0.74981    0.00000    5      0.15725    0.00000
    7     -0.40682    0.00000    6      0.20402    0.00000
    8     -0.40053    0.00000    7      0.24969    0.00000
    9     -0.31587    0.00000   11      0.47375    0.00000
   13     -0.07423    0.00000    8      0.50781    0.00000
   10     -0.02912    0.00000    9      0.66411    0.00000
   11      0.07476    0.00000   12      0.71370    0.00000
   12      0.07512    0.00000   13      0.78273    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.864449 -12.153244  -0.288795    1.000  1.000
band:   1   11.864479 -12.153264  -0.288784    1.000  1.000
band:   2   11.257633 -11.688595  -0.430962    1.000  1.000
band:   3    2.628693  -3.174673  -0.545980    1.000  1.000
---------------------------------------------------------
Total       37.615254 -39.169776  -1.554522


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.529876 -10.825199  -0.295323    1.000  1.000
band:   1   11.364051 -11.633672  -0.269622    1.000  1.000
band:   2   11.364020 -11.633644  -0.269624    1.000  1.000
band:   3   11.836331 -12.157680  -0.321348    1.000  1.000
---------------------------------------------------------
Total       45.094279 -46.250195  -1.155916


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.522     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:            0.193     0.193   0.0% |
 Initialize Hamiltonian:                0.004     0.004   0.0% |
 Poisson:                               0.644     0.032   0.0% |
  Communicate from 1D:                  0.088     0.088   0.0% |
  Communicate from 2D:                  0.112     0.112   0.0% |
  Communicate to 1D:                    0.088     0.088   0.0% |
  Communicate to 2D:                    0.110     0.110   0.0% |
  FFT 1D:                               0.061     0.061   0.0% |
  FFT 2D:                               0.154     0.154   0.0% |
 XC 3D grid:                            2.535     2.535   0.0% |
 vbar:                                  0.020     0.020   0.0% |
LCAO initialization:                    1.282     0.851   0.0% |
 LCAO eigensolver:                      0.294     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.166     0.166   0.0% |
  Orbital Layouts:                      0.126     0.126   0.0% |
  Potential matrix:                     0.001     0.001   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.062     0.062   0.0% |
 Set positions (LCAO WFS):              0.075     0.072   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:                           0.000     0.000   0.0% |
SCF-cycle:                          13757.606     8.094   0.1% |
 Apply hamiltonian:                     2.124     2.124   0.0% |
 Direct Minimisation step:          13700.433   269.754   1.9% ||
  Get Search Direction:              2845.678  2845.678  20.5% |-------|
  Gradient unoccupied orbitals:       310.344    71.710   0.5% |
   Apply hamiltonian:                 200.243   200.243   1.4% ||
   Orthonormalize:                     38.392     0.057   0.0% |
    calc_s_matrix:                      7.321     7.321   0.1% |
    inverse-cholesky:                  14.336    14.336   0.1% |
    projections:                        0.037     0.037   0.0% |
    rotate_psi_s:                      16.641    16.641   0.1% |
  Inner loop:                       10259.395   142.346   1.0% |
   Density:                             0.872     0.000   0.0% |
    Atomic density matrices:            0.131     0.131   0.0% |
    Mix:                                0.624     0.624   0.0% |
    Multipole moments:                  0.035     0.035   0.0% |
    Pseudo density:                     0.082     0.082   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Energy and gradients:             8448.611    29.704   0.2% |
    KS e/g grid calculations:         601.328    13.934   0.1% |
     Apply hamiltonian:               587.394   587.394   4.2% |-|
    SIC e/g grid calculations:       7751.091    24.181   0.2% |
     Get Pseudo Potential:           7001.036  7001.036  50.5% |-------------------|
     PAW:                             725.874   725.874   5.2% |-|
    Unitary gradients:                 66.488    66.488   0.5% |
   Hamiltonian:                         8.666     0.018   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:                        0.270     0.270   0.0% |
    Hartree integrate/restrict:         0.295     0.295   0.0% |
    New Kinetic Energy:                 1.023     1.023   0.0% |
    Poisson:                            1.242     0.108   0.0% |
     Communicate from 1D:               0.173     0.173   0.0% |
     Communicate from 2D:               0.213     0.213   0.0% |
     Communicate to 1D:                 0.168     0.168   0.0% |
     Communicate to 2D:                 0.171     0.171   0.0% |
     FFT 1D:                            0.102     0.102   0.0% |
     FFT 2D:                            0.307     0.307   0.0% |
    XC 3D grid:                         5.800     5.800   0.0% |
    vbar:                               0.018     0.018   0.0% |
   Unitary matrix:                      0.411     0.411   0.0% |
   Update Kohn-Sham energy:          1658.490     0.020   0.0% |
    Density:                          147.744     0.012   0.0% |
     Atomic density matrices:          25.002    25.002   0.2% |
     Mix:                             103.478   103.478   0.7% |
     Multipole moments:                 6.248     6.248   0.0% |
     Pseudo density:                   13.003    12.981   0.1% |
      Symmetrize density:               0.022     0.022   0.0% |
    Hamiltonian:                     1510.727     0.982   0.0% |
     Atomic:                            0.239     0.237   0.0% |
      XC Correction:                    0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:     0.196     0.196   0.0% |
     Communicate:                      53.839    53.839   0.4% |
     Hartree integrate/restrict:       48.502    48.502   0.4% |
     New Kinetic Energy:              181.216   181.216   1.3% ||
     Poisson:                         202.801    15.214   0.1% |
      Communicate from 1D:             31.332    31.332   0.2% |
      Communicate from 2D:             31.608    31.608   0.2% |
      Communicate to 1D:               31.684    31.684   0.2% |
      Communicate to 2D:               34.309    34.309   0.2% |
      FFT 1D:                          17.893    17.893   0.1% |
      FFT 2D:                          40.761    40.761   0.3% |
     XC 3D grid:                     1019.555  1019.555   7.4% |--|
     vbar:                              3.397     3.397   0.0% |
   projections:                         0.000     0.000   0.0% |
  Orthonormalize:                      15.261     0.047   0.0% |
   calc_s_matrix:                       2.493     2.493   0.0% |
   inverse-cholesky:                    7.066     7.066   0.1% |
   projections:                         0.009     0.009   0.0% |
   rotate_psi_s:                        5.646     5.646   0.0% |
 Inner loop:                           33.605     1.256   0.0% |
  Energy and gradients:                27.835     0.045   0.0% |
   KS e/g grid calculations:            1.882     0.027   0.0% |
    Apply hamiltonian:                  1.855     1.855   0.0% |
   SIC e/g grid calculations:          25.709     0.127   0.0% |
    Get Pseudo Potential:              23.351    23.351   0.2% |
    PAW:                                2.231     2.231   0.0% |
   Unitary gradients:                   0.199     0.199   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              4.513     0.000   0.0% |
   Density:                             0.517     0.000   0.0% |
    Atomic density matrices:            0.117     0.117   0.0% |
    Mix:                                0.332     0.332   0.0% |
    Multipole moments:                  0.025     0.025   0.0% |
    Pseudo density:                     0.042     0.042   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         3.996     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:                        0.186     0.186   0.0% |
    Hartree integrate/restrict:         0.110     0.110   0.0% |
    New Kinetic Energy:                 0.466     0.466   0.0% |
    Poisson:                            0.601     0.038   0.0% |
     Communicate from 1D:               0.134     0.134   0.0% |
     Communicate from 2D:               0.098     0.098   0.0% |
     Communicate to 1D:                 0.079     0.079   0.0% |
     Communicate to 2D:                 0.078     0.078   0.0% |
     FFT 1D:                            0.067     0.067   0.0% |
     FFT 2D:                            0.108     0.108   0.0% |
    XC 3D grid:                         2.611     2.611   0.0% |
    vbar:                               0.019     0.019   0.0% |
 Orthonormalize:                        0.510     0.000   0.0% |
  Orthonormalize:                       0.510     0.000   0.0% |
   calc_s_matrix:                       0.065     0.065   0.0% |
   inverse-cholesky:                    0.253     0.253   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.191     0.191   0.0% |
 SIC e/g grid calculations:            12.840     0.069   0.0% |
  Get Pseudo Potential:                11.581    11.581   0.1% |
  PAW:                                  1.190     1.190   0.0% |
Set symmetry:                           0.014     0.014   0.0% |
Other:                                 88.787    88.787   0.6% |
--------------------------------------------------------------
Total:                                        13851.211 100.0%

Memory usage: 1.77 GiB
Date: Sat Aug 26 16:44:32 2023
