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

User:   aes38@compute-45
Date:   Thu Sep 28 04:40:50 2023
Arch:   x86_64
Pid:    3609994
CWD:    /users/home/aes38/Rydberg/new/water/sicfromreal/thirdext/momadj
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_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: 64
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: 180.09 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': '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: 238.77 MiB
  Calculator: 36.59 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 18.62 MiB
      Arrays psit_nG: 15.79 MiB
      Eigensolver: 2.82 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 238.77 MiB
  Calculator: 36.59 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 18.62 MiB
      Arrays psit_nG: 15.79 MiB
      Eigensolver: 2.82 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Initializing position-dependent things.

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

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 04:46:49     0.323744  +2.18  -1.82    -0.0074         124
iter:   2 04:48:48    -1.624203  +1.86  -14.96c   -0.0000          39
iter:   3 04:49:30    -2.324249  +1.70  -15.22c   -0.0000          15
iter:   4 04:50:00    -2.212708  +1.42  -15.37c   -0.0000          16
iter:   5 04:51:10    -1.675219  +1.30  -15.16c   -0.0000          15
iter:   6 04:54:16    -8.529167  +1.58  -2.15    -0.0018          38
iter:   7 04:54:59    -0.524755  +1.52  -14.54c   +0.0000          17
iter:   8 04:55:28    -1.504399  +1.39  -15.22c   -0.0000          15
iter:   9 04:55:55    -1.451380  +1.42  -15.41c   +0.0000          13
iter:  10 04:58:15    -1.589817  +1.27  -15.41c   +0.0000          15
iter:  11 04:58:56    -1.663268  +1.37  -15.70c   -0.0000          13
iter:  12 05:01:32    -2.157497  +1.41  -15.34c   +0.0000          17
iter:  13 05:02:12    -1.737395  +1.62  -14.95c   -0.0000          20
iter:  14 05:02:44    -2.669772  +1.68  -15.48c   +0.0000          19
iter:  15 05:03:42    -1.710082  +1.44  -15.34c   -0.0000          17
iter:  16 05:04:25    -1.448930  +1.44  -15.57c   -0.0000          17
iter:  17 05:07:26    -1.356586  +2.00  -2.79    -0.0073          37
iter:  18 05:11:01     0.087390  +2.18  -3.12    +0.0012          49
iter:  19 05:11:45    -2.090202  +1.69  -14.52c   +0.0000          15
iter:  20 05:12:16    -1.292152  +1.52  -15.46c   +0.0000          18
iter:  21 05:14:54    -1.389289  +1.96  -15.55c   +0.0000          22
iter:  22 05:15:35    -0.523163  +1.90  -15.49c   -0.0000          15
iter:  23 05:17:45    -0.789787  +1.77  -15.08c   +0.0000          20
iter:  24 05:20:37    -8.618822  +1.70  -2.57    -0.0006          31
iter:  25 05:24:43    -0.853289  +1.94  -1.88    -0.0011          74
iter:  26 05:26:53    -2.551956  +1.75  -14.77c   -0.0000          20
iter:  27 05:27:26     0.687726  +1.75  -15.25c   -0.0000          21
iter:  28 05:27:59    -0.140100  +1.65  -15.02c   +0.0000          20
iter:  29 05:32:55     0.383354  +1.96  -1.91    -0.0021         120
iter:  30 05:35:25    -1.005239  +1.54  -1.82    -0.0012         116
iter:  31 05:36:23    -1.530353  +1.55  -15.09c   +0.0000          20
iter:  32 05:37:33    -2.416367  +1.35  -15.22c   -0.0000          14
iter:  33 05:38:15    -1.032533  +1.64  -15.59c   +0.0000          15
iter:  34 05:40:12     3.710979  +1.56  -15.43c   +0.0000          24
iter:  35 05:41:38    -1.690248  +1.37  -15.32c   +0.0000          18
iter:  36 05:46:32    -1.407510  +1.67  -2.53    -0.0013         120
iter:  37 05:47:13    -1.937247  +1.15  -1.76    -0.0017          37
iter:  38 05:48:39    -1.519365  +1.44  -14.76c   +0.0000          18
iter:  39 05:49:24    -4.583681  +1.48  -15.04c   -0.0000          18
iter:  40 05:49:57    -0.807656  +1.62  -15.31c   -0.0000          21
iter:  41 05:50:30    -0.560992  +1.39  -15.10c   +0.0000          20
iter:  42 05:51:24    -0.973776  +1.56  -15.20c   -0.0000          14
iter:  43 05:56:15   -10.546165  +1.43  -3.89    +0.0001         121
iter:  44 05:57:09   -11.251388  +0.80  -5.53c   -0.0002          50
iter:  45 05:59:39   -11.295984  +0.98  -3.45    -0.0008         112
iter:  46 06:00:27   -11.343177  +1.15  -4.65c   -0.0014          42
iter:  47 06:01:00   -11.630776  +0.29  -5.00c   -0.0011          27
iter:  48 06:01:21   -11.666192  -0.02  -5.39c   -0.0010          18
iter:  49 06:01:47   -11.715827  -0.53  -5.89c   -0.0008          22
iter:  50 06:02:12   -11.736224  -0.45  -5.20c   -0.0006          21
iter:  51 06:02:30   -11.746758  -0.69  -5.51c   -0.0005          16
iter:  52 06:02:43   -11.749512  -1.27  -4.80c   -0.0005          10
iter:  53 06:02:53   -11.750876  -1.51  -4.60c   -0.0005           8
iter:  54 06:03:09   -11.753700  -1.59  -5.99c   -0.0005          15
iter:  55 06:03:25   -11.757211  -1.20  -5.43c   -0.0004          13
iter:  56 06:03:35   -11.758692  -1.86  -4.92c   -0.0004           8
iter:  57 06:03:44   -11.759841c -2.06  -4.44c   -0.0004           6
iter:  58 06:03:55   -11.762103c -1.95  -4.92c   -0.0003           9
iter:  59 06:04:04   -11.764523  -1.92  -4.11c   -0.0003           7
iter:  60 06:04:16   -11.767433  -1.53  -5.27c   -0.0002          10
iter:  61 06:04:25   -11.768045c -2.18  -4.44c   -0.0002           6
iter:  62 06:04:35   -11.768179c -2.41  -4.51c   -0.0002           8
iter:  63 06:04:48   -11.769131c -2.44  -5.31c   -0.0002          11
iter:  64 06:04:59   -11.770618c -2.33  -5.02c   -0.0002           9
iter:  65 06:05:08   -11.771998c -2.38  -4.38c   -0.0001           8
iter:  66 06:05:17   -11.772449c -2.61  -5.44c   -0.0001           6
iter:  67 06:05:26   -11.773571c -2.51  -5.77c   -0.0001           7
iter:  68 06:05:36   -11.774394c -2.42  -5.10c   -0.0001           7
iter:  69 06:05:48   -11.774883c -2.65  -5.40c   -0.0001          11
iter:  70 06:05:56   -11.775352c -2.76  -5.28c   -0.0001           6
iter:  71 06:06:02   -11.775679c -2.80  -4.59c   -0.0001           4
iter:  72 06:06:09   -11.775959c -2.94  -4.98c   -0.0001           6
iter:  73 06:06:17   -11.776297c -2.76  -4.31c   -0.0000           6
iter:  74 06:06:26   -11.776438c -2.94  -5.34c   -0.0000           6
iter:  75 06:06:31   -11.776516c -3.14  -4.92c   -0.0000           4
iter:  76 06:06:38   -11.776660c -3.15  -4.98c   -0.0000           4
iter:  77 06:06:46   -11.776728c -3.27  -4.46c   -0.0000           6
iter:  78 06:06:53   -11.776749c -3.45  -5.11c   -0.0000           4
iter:  79 06:06:59   -11.776831c -3.32  -4.79c   -0.0000           4
iter:  80 06:07:05   -11.776897c -3.34  -6.24c   -0.0000           4
iter:  81 06:07:11   -11.776948c -3.48  -5.15c   -0.0000           4
iter:  82 06:07:19   -11.777108c -3.22  -5.26c   -0.0000           6
iter:  83 06:07:25   -11.777168c -3.39  -5.17c   -0.0000           4
iter:  84 06:07:28   -11.777187c -3.61  -4.80c   -0.0000           2
iter:  85 06:07:34   -11.777284c -3.57  -4.83c   -0.0000           4
iter:  86 06:07:41   -11.777371c -3.19  -5.07c   -0.0000           4
iter:  87 06:07:44   -11.777381c -3.57  -4.93c   -0.0000           2
iter:  88 06:07:48   -11.777421c -3.88  -5.07c   -0.0000           3
iter:  89 06:07:54   -11.777498c -3.71  -5.66c   -0.0000           4
iter:  90 06:07:59   -11.777584c -3.56  -5.41c   -0.0000           4
iter:  91 06:08:07   -11.777692c -3.34  -4.88c   -0.0000           6
iter:  92 06:08:12   -11.777711c -3.65  -5.32c   -0.0000           3
iter:  93 06:08:16   -11.777734c -3.84  -5.44c   -0.0000           3
iter:  94 06:08:20   -11.777759c -3.83  -6.01c   -0.0000           3
iter:  95 06:08:26   -11.777784c -3.53  -6.13c   -0.0000           4
iter:  96 06:08:30   -11.777784c -3.93  -5.65c   -0.0000           3
iter:  97 06:08:34   -11.777788c -4.15  -5.24c   -0.0000           2
iter:  98 06:08:37   -11.777800c -4.21  -5.07c   -0.0000           2
iter:  99 06:08:42   -11.777825c -3.94  -5.14c   -0.0000           3
iter: 100 06:08:47   -11.777844c -4.02  -5.42c   -0.0000           3
iter: 101 06:08:53   -11.777862c -4.17  -5.27c   -0.0000           4
iter: 102 06:08:56   -11.777878c -4.27  -5.30c   -0.0000           2
iter: 103 06:09:01   -11.777910c -4.18  -5.37c   -0.0000           3
iter: 104 06:09:05   -11.777926c -4.32  -5.65c   -0.0000           3
iter: 105 06:09:08   -11.777927c -4.51  -5.38c   -0.0000           2
iter: 106 06:09:11   -11.777937c -4.47  -5.03c   -0.0000           2
iter: 107 06:09:16   -11.777954c -4.33  -5.34c   -0.0000           3
iter: 108 06:09:20   -11.777969c -4.34  -5.39c   -0.0000           3
iter: 109 06:09:24   -11.777983c -4.34  -5.13c   -0.0000           3
iter: 110 06:09:27   -11.777992c -4.45  -5.27c   -0.0000           2
iter: 111 06:09:32   -11.778010c -4.42  -5.15c   -0.0000           3
iter: 112 06:09:35   -11.778025c -4.09  -5.00c   -0.0000           2
iter: 113 06:09:38   -11.778024c -4.51  -5.25c   -0.0000           2
iter: 114 06:09:41   -11.778025c -5.03  -5.19c   -0.0000           2
iter: 115 06:09:44   -11.778030c -4.77  -5.21c   -0.0000           2
iter: 116 06:09:47   -11.778037c -4.70  -5.41c   -0.0000           2
iter: 117 06:09:52   -11.778043c -4.84  -5.18c   -0.0000           4
iter: 118 06:09:55   -11.778046c -5.02  -5.32c   -0.0000           2
iter: 119 06:09:58   -11.778047c -5.01  -5.38c   -0.0000           2
iter: 120 06:10:01   -11.778050c -4.79  -5.29c   -0.0000           2
iter: 121 06:10:04   -11.778052c -4.70  -5.41c   -0.0000           2
iter: 122 06:10:08   -11.778053c -4.97  -5.51c   -0.0000           2
iter: 123 06:10:11   -11.778054c -5.08  -5.36c   -0.0000           2
iter: 124 06:10:14   -11.778056c -4.96  -5.28c   -0.0000           2
iter: 125 06:10:17   -11.778059c -4.49  -5.17c   -0.0000           2
iter: 126 06:10:20   -11.778060c -4.89  -5.74c   -0.0000           2
iter: 127 06:10:23   -11.778060c -5.09  -5.61c   -0.0000           2
iter: 128 06:10:26   -11.778062c -5.13  -5.33c   -0.0000           2
iter: 129 06:10:29   -11.778064c -5.04  -5.25c   -0.0000           2
iter: 130 06:10:32   -11.778066c -4.77  -5.24c   -0.0000           2
iter: 131 06:10:35   -11.778066c -5.10  -5.67c   -0.0000           2
iter: 132 06:10:38   -11.778066c -5.33  -5.72c   -0.0000           2
iter: 133 06:10:41   -11.778066c -5.55  -5.40c   -0.0000           2
iter: 134 06:10:44   -11.778067c -5.39  -5.36c   -0.0000           2
iter: 135 06:10:47   -11.778068c -4.99  -5.36c   -0.0000           2
iter: 136 06:10:50   -11.778068c -5.37  -5.72c   -0.0000           2
iter: 137 06:10:53   -11.778068c -5.60  -5.82c   -0.0000           2
iter: 138 06:10:56   -11.778069c -5.63  -5.47c   -0.0000           2
iter: 139 06:10:59   -11.778069c -5.61  -5.54c   -0.0000           2
iter: 140 06:11:02   -11.778069c -5.44  -5.62c   -0.0000           2
iter: 141 06:11:05   -11.778069c -5.79  -5.89c   -0.0000           2
iter: 142 06:11:08   -11.778069c -6.01c -5.99c   -0.0000           2

Occupied states converged after 661 KS and 907 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 142 iterations.

Dipole moment: (0.000016, 0.000001, -0.428991) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.001247)
   1 H  ( 0.000000,  0.000000,  0.001322)
   2 H  ( 0.000000,  0.000000,  0.001322)

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

Kinetic:        +10.009049
Potential:      -11.578152
External:        +0.000000
XC:             -13.034904
Entropy (-ST):   +0.000000
Local:           +0.332861
SIC:             +2.493076
--------------------------
Free energy:    -11.778069
Extrapolated:   -11.778069

Spin contamination: 0.012942 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.65045    1.00000    -32.43986    1.00000
    1    -20.11269    1.00000    -19.96475    1.00000
    2    -15.85739    1.00000    -16.09645    1.00000
    3    -13.84802    1.00000    -13.67186    1.00000
    4     -0.53580    0.00000     -0.01966    0.00000
    5      0.78949    0.00000      0.66625    0.00000
    6      1.12131    0.00000      0.84050    0.00000
    7      1.23653    0.00000      1.01908    0.00000
    8      1.42589    0.00000      1.26546    0.00000
    9      1.60098    0.00000      1.53247    0.00000
   10      1.63310    0.00000      2.06543    0.00000
   11      2.04704    0.00000      2.54696    0.00000
   12      2.53731    0.00000      2.84706    0.00000
   13      2.89954    0.00000      4.15933    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    -24.33217    1.00000    1    -23.01676    1.00000
    1    -24.33183    1.00000    2    -23.01676    1.00000
    0    -16.90262    1.00000    0    -18.81818    1.00000
    3    -16.90194    1.00000    3    -17.32122    1.00000
    5      0.38684    0.00000    4      0.49829    0.00000
    8      1.04660    0.00000    5      0.97076    0.00000
    6      1.17830    0.00000    8      1.13578    0.00000
   11      1.45367    0.00000    6      1.35509    0.00000
    4      1.51866    0.00000   10      1.88754    0.00000
   13      1.52415    0.00000   12      1.91255    0.00000
    9      1.70246    0.00000   13      2.04012    0.00000
   10      1.75974    0.00000   11      2.15502    0.00000
   12      1.79312    0.00000    9      2.20537    0.00000
    7      2.39183    0.00000    7      2.76234    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.119921 -10.498646  -0.378725    1.000  1.000
band:   1   10.948909 -11.187368  -0.238460    1.000  1.000
band:   2   10.948971 -11.187430  -0.238459    1.000  1.000
band:   3   10.119747 -10.498491  -0.378744    1.000  1.000
---------------------------------------------------------
Total       42.137548 -43.371935  -1.234388


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.054208 -11.410653  -0.356446    1.000  1.000
band:   1   10.701689 -10.983045  -0.281356    1.000  1.000
band:   2   10.701689 -10.983047  -0.281358    1.000  1.000
band:   3    9.329362  -9.668891  -0.339529    1.000  1.000
---------------------------------------------------------
Total       41.786948 -43.045637  -1.258688


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            0.417     0.001   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:                           0.037     0.037   0.0% |
 Hartree integrate/restrict:            0.016     0.016   0.0% |
 Initialize Hamiltonian:                0.001     0.001   0.0% |
 Poisson:                               0.104     0.004   0.0% |
  Communicate from 1D:                  0.022     0.022   0.0% |
  Communicate from 2D:                  0.018     0.018   0.0% |
  Communicate to 1D:                    0.021     0.021   0.0% |
  Communicate to 2D:                    0.019     0.019   0.0% |
  FFT 1D:                               0.006     0.006   0.0% |
  FFT 2D:                               0.014     0.014   0.0% |
 XC 3D grid:                            0.254     0.254   0.0% |
 vbar:                                  0.002     0.002   0.0% |
LCAO initialization:                    0.364     0.302   0.0% |
 LCAO eigensolver:                      0.045     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.036     0.036   0.0% |
  Orbital Layouts:                      0.008     0.008   0.0% |
  Potential matrix:                     0.000     0.000   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.006     0.006   0.0% |
 Set positions (LCAO WFS):              0.011     0.008   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:                           5414.431     4.915   0.1% |
 Apply hamiltonian:                     0.082     0.082   0.0% |
 Density:                               0.021     0.000   0.0% |
  Atomic density matrices:              0.001     0.001   0.0% |
  Mix:                                  0.016     0.016   0.0% |
  Multipole moments:                    0.000     0.000   0.0% |
  Pseudo density:                       0.005     0.005   0.0% |
   Symmetrize density:                  0.000     0.000   0.0% |
 Direct Minimisation step:           5408.176    22.919   0.4% |
  Get Search Direction:                64.671    64.671   1.2% |
  Inner loop:                        5315.495   144.989   2.7% ||
   Density:                             2.361     0.002   0.0% |
    Atomic density matrices:            0.419     0.419   0.0% |
    Mix:                                1.329     1.329   0.0% |
    Multipole moments:                  0.097     0.097   0.0% |
    Pseudo density:                     0.514     0.512   0.0% |
     Symmetrize density:                0.002     0.002   0.0% |
   Energy and gradients:             3694.608    45.824   0.8% |
    KS e/g grid calculations:         181.184    21.796   0.4% |
     Apply hamiltonian:               159.388   159.388   2.9% ||
    SIC e/g grid calculations:       3430.872    40.808   0.8% |
     Get Pseudo Potential:           2249.024  2249.024  41.5% |----------------|
     PAW:                            1141.040  1141.040  21.0% |-------|
    Unitary gradients:                 36.728    36.728   0.7% |
   Hamiltonian:                        37.176     0.094   0.0% |
    Atomic:                             0.017     0.017   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.027     0.027   0.0% |
    Communicate:                        2.953     2.953   0.1% |
    Hartree integrate/restrict:         1.264     1.264   0.0% |
    New Kinetic Energy:                 1.244     1.244   0.0% |
    Poisson:                            7.543     0.294   0.0% |
     Communicate from 1D:               1.679     1.679   0.0% |
     Communicate from 2D:               1.348     1.348   0.0% |
     Communicate to 1D:                 1.315     1.315   0.0% |
     Communicate to 2D:                 1.584     1.584   0.0% |
     FFT 1D:                            0.448     0.448   0.0% |
     FFT 2D:                            0.875     0.875   0.0% |
    XC 3D grid:                        23.899    23.899   0.4% |
    vbar:                               0.134     0.134   0.0% |
   Unitary matrix:                      1.625     1.625   0.0% |
   Update Kohn-Sham energy:          1434.727     0.146   0.0% |
    Density:                           83.217     0.070   0.0% |
     Atomic density matrices:          13.814    13.814   0.3% |
     Mix:                              49.267    49.267   0.9% |
     Multipole moments:                 0.525     0.525   0.0% |
     Pseudo density:                   19.541    19.481   0.4% |
      Symmetrize density:               0.060     0.060   0.0% |
    Hamiltonian:                     1351.364     3.565   0.1% |
     Atomic:                            0.609     0.600   0.0% |
      XC Correction:                    0.009     0.009   0.0% |
     Calculate atomic Hamiltonians:     0.993     0.993   0.0% |
     Communicate:                     111.268   111.268   2.1% ||
     Hartree integrate/restrict:       48.003    48.003   0.9% |
     New Kinetic Energy:               45.686    45.686   0.8% |
     Poisson:                         270.486    11.214   0.2% |
      Communicate from 1D:             57.832    57.832   1.1% |
      Communicate from 2D:             49.846    49.846   0.9% |
      Communicate to 1D:               45.956    45.956   0.8% |
      Communicate to 2D:               55.723    55.723   1.0% |
      FFT 1D:                          16.975    16.975   0.3% |
      FFT 2D:                          32.941    32.941   0.6% |
     XC 3D grid:                      865.673   865.673  16.0% |-----|
     vbar:                              5.081     5.081   0.1% |
   projections:                         0.008     0.008   0.0% |
  Orthonormalize:                       5.090     0.063   0.0% |
   calc_s_matrix:                       0.919     0.919   0.0% |
   inverse-cholesky:                    0.819     0.819   0.0% |
   projections:                         0.041     0.041   0.0% |
   rotate_psi_s:                        3.248     3.248   0.1% |
 Hamiltonian:                           0.422     0.001   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:                          0.035     0.035   0.0% |
  Hartree integrate/restrict:           0.015     0.015   0.0% |
  New Kinetic Energy:                   0.014     0.014   0.0% |
  Poisson:                              0.099     0.004   0.0% |
   Communicate from 1D:                 0.018     0.018   0.0% |
   Communicate from 2D:                 0.016     0.016   0.0% |
   Communicate to 1D:                   0.014     0.014   0.0% |
   Communicate to 2D:                   0.031     0.031   0.0% |
   FFT 1D:                              0.005     0.005   0.0% |
   FFT 2D:                              0.011     0.011   0.0% |
  XC 3D grid:                           0.256     0.256   0.0% |
  vbar:                                 0.002     0.002   0.0% |
 Orthonormalize:                        0.054     0.000   0.0% |
  Orthonormalize:                       0.054     0.000   0.0% |
   calc_s_matrix:                       0.006     0.006   0.0% |
   inverse-cholesky:                    0.022     0.022   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.025     0.025   0.0% |
 SIC e/g grid calculations:             0.760     0.016   0.0% |
  Get Pseudo Potential:                 0.482     0.482   0.0% |
  PAW:                                  0.262     0.262   0.0% |
 projections:                           0.000     0.000   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                  7.493     7.493   0.1% |
--------------------------------------------------------------
Total:                                         5422.705 100.0%

Memory usage: 1.07 GiB
Date: Thu Sep 28 06:11:13 2023
