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

User:   aes38@compute-84
Date:   Sat Aug 26 12:53:43 2023
Arch:   x86_64
Pid:    719181
CWD:    /users/home/aes38/Rydberg/new/water/sicfromreal/fifthext
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/fifthext/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. 0. ... 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: 329.46 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: 395.28 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 14:01:02    -1.302324  +1.78  -4.50c   +0.0000
iter:   2 14:18:12    -2.123996  +0.97  -4.73c   +0.0000
iter:   3 14:34:16    -2.257934  +0.50  -5.29c   -0.0000
iter:   4 14:48:56    -2.275159  +0.80  -4.30c   -0.0000
iter:   5 15:02:02    -2.254419  +1.12  -5.13c   -0.0000
iter:   6 15:10:00    -2.295230  +0.15  -4.54c   -0.0000
iter:   7 15:20:41    -2.304380  -0.40  -4.60c   -0.0000
iter:   8 15:32:02    -2.306525  -0.42  -5.08c   -0.0000
iter:   9 15:42:25    -2.302929c +0.24  -5.47c   -0.0000
iter:  10 15:49:31    -2.308030  -1.78  -5.38c   -0.0000
iter:  11 15:51:15    -2.308154  -2.21  -4.60c   -0.0000
iter:  12 15:57:08    -2.308172c -1.64  -3.14    -0.0000
iter:  13 16:02:50    -2.307707c -0.73  -5.61c   -0.0000
iter:  14 16:03:40    -2.308247c -2.56  -4.35c   -0.0000
iter:  15 16:04:32    -2.308259c -3.53  -4.74c   -0.0000
iter:  16 16:09:33    -2.308266c -3.34  -3.28    -0.0000
iter:  17 16:15:17    -2.308263c -2.63  -5.51c   -0.0000
iter:  18 16:21:14    -2.308245c -1.98  -4.96c   -0.0000
iter:  19 16:22:04    -2.308273c -3.07  -4.98c   -0.0000
iter:  20 16:27:01    -2.308276c -3.17  -4.19c   -0.0000
iter:  21 16:31:47    -2.308279c -3.36  -4.08c   -0.0000
iter:  22 16:43:22    -2.308274c -2.64  -6.05c   -0.0000
iter:  23 16:48:52    -2.308287c -3.22  -5.10c   +0.0000
iter:  24 16:59:19    -2.308287c -2.88  -5.61c   +0.0000
iter:  25 17:06:59    -2.308251c -1.84  -5.28c   -0.0000
iter:  26 17:10:40    -2.308293c -4.19  -4.49c   -0.0000
iter:  27 17:14:07    -2.308288c -2.65  -5.72c   -0.0000
iter:  28 17:14:59    -2.308294c -4.57  -4.69c   -0.0000
iter:  29 17:15:49    -2.308294c -3.67  -4.89c   -0.0000
iter:  30 17:16:40    -2.308295c -5.10  -5.42c   -0.0000
iter:  31 17:17:31    -2.308295c -4.72  -5.40c   -0.0000
iter:  32 17:18:21    -2.308295c -4.26  -5.23c   -0.0000
iter:  33 17:21:23    -2.308294c -4.29  -4.81c   -0.0000
iter:  34 17:22:52    -2.308295c -4.97  -5.33c   -0.0000
iter:  35 17:24:19    -2.308295c -5.22  -4.86c   +0.0000
iter:  36 17:27:18    -2.308295c -5.35  -5.04c   +0.0000
iter:  37 17:28:09    -2.308295c -5.53  -5.65c   +0.0000
iter:  38 17:28:59    -2.308295c -5.24  -5.26c   +0.0000
iter:  39 17:31:58    -2.308294c -4.36  -4.93c   +0.0000
iter:  40 17:32:46    -2.308295c -4.98  -5.70c   +0.0000
iter:  41 17:33:36    -2.308295c -5.41  -5.35c   -0.0000
iter:  42 17:34:26    -2.308295c -5.16  -5.88c   +0.0000
iter:  43 17:38:00    -2.308294c -4.35  -4.38c   +0.0000
iter:  44 17:38:50    -2.308295c -4.93  -5.71c   -0.0000
iter:  45 17:39:40    -2.308295c -5.52  -5.51c   -0.0000
iter:  46 17:40:30    -2.308295c -5.69  -5.74c   -0.0000
iter:  47 17:41:20    -2.308295c -6.22c -5.51c   -0.0000

Occupied states converged after 664 KS and 990 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  17:41:30  -14.563033     1.0e+02
iter:   2  17:41:43  -14.738051     1.3e+01
iter:   3  17:41:57  -14.760523     1.0e+01
iter:   4  17:42:11  -14.724399     1.1e+02
iter:   5  17:42:24  -14.630667     3.4e+02
iter:   6  17:42:38  -14.760548     1.1e+01
iter:   7  17:42:52  -14.765128     8.4e+00
iter:   8  17:43:05  -14.764159     1.4e+01
iter:   9  17:43:19  -14.755001     3.3e+01
iter:  10  17:43:33  -14.653757     3.0e+02
iter:  11  17:43:46  -14.765326     4.7e+00
iter:  12  17:44:00  -14.767458     3.2e-01
iter:  13  17:44:14  -14.765772     4.6e+00
iter:  14  17:44:28  -14.762432     1.2e+01
iter:  15  17:44:42  -14.765075     1.3e+00
iter:  16  17:44:55  -14.765418     2.7e-01
iter:  17  17:45:09  -14.764539     9.3e-01
iter:  18  17:45:22  -14.762761     5.6e+00
iter:  19  17:45:36  -14.764630     8.0e-01
iter:  20  17:45:50  -14.764926     1.8e-01
iter:  21  17:46:04  -14.764876     3.8e-01
iter:  22  17:46:17  -14.763399     4.4e+00
iter:  23  17:46:30  -14.764631     3.9e-01
iter:  24  17:46:43  -14.764745     5.4e-02
iter:  25  17:46:57  -14.764675     1.3e-01
iter:  26  17:47:10  -14.764512     5.0e-01
iter:  27  17:47:23  -14.764423     4.8e-01
iter:  28  17:47:38  -14.764628     3.2e-02
iter:  29  17:47:51  -14.764642     8.3e-02
iter:  30  17:48:04  -14.764637     1.3e-01
iter:  31  17:48:17  -14.763462     3.3e+00
iter:  32  17:48:30  -14.764579     1.0e-01
iter:  33  17:48:43  -14.764592     9.6e-03
iter:  34  17:48:57  -14.764467     1.5e-01
iter:  35  17:49:10  -14.764391     1.7e-01
iter:  36  17:49:23  -14.764126     5.8e-01
iter:  37  17:49:36  -14.764356     7.6e-03
iter:  38  17:49:51  -14.764369     1.5e-02
iter:  39  17:50:04  -14.764364     5.5e-02
iter:  40  17:50:17  -14.764345     1.1e-01
iter:  41  17:50:30  -14.763955     1.1e+00
iter:  42  17:50:43  -14.764351     1.7e-02
iter:  43  17:50:57  -14.764349     6.1e-03
iter:  44  17:51:09  -14.764275     6.9e-02
iter:  45  17:51:23  -14.764149     2.6e-01
iter:  46  17:51:37  -14.764174     3.0e-02
iter:  47  17:51:50  -14.764164     5.5e-03
iter:  48  17:52:03  -14.764118     3.8e-02
iter:  49  17:52:17  -14.763985     3.9e-01
iter:  50  17:52:32  -14.764120     4.6e-02
iter:  51  17:52:45  -14.764147     8.0e-03
iter:  52  17:52:58  -14.764145     2.1e-02
iter:  53  17:53:11  -14.764015     3.6e-01
iter:  54  17:53:25  -14.764115     3.6e-02
iter:  55  17:53:38  -14.764120     5.1e-03
iter:  56  17:53:52  -14.764100     1.1e-02
iter:  57  17:54:05  -14.764068     8.7e-02
iter:  58  17:54:19  -14.764083     2.8e-02
iter:  59  17:54:32  -14.764101     7.9e-03
iter:  60  17:54:46  -14.764115     1.5e-02
iter:  61  17:54:59  -14.764108     1.1e-01
iter:  62  17:55:13  -14.764147     2.2e-02
iter:  63  17:55:27  -14.764148     4.6e-03
iter:  64  17:55:40  -14.764129     1.7e-02
iter:  65  17:55:54  -14.764102     5.7e-02
iter:  66  17:56:09  -14.764119     1.1e-02
iter:  67  17:56:21  -14.764119     5.7e-03
iter:  68  17:56:34  -14.764120     5.8e-03
iter:  69  17:56:49  -14.764060     2.1e-01
iter:  70  17:57:03  -14.764131     1.7e-03
iter:  71  17:57:16  -14.764133     1.9e-04

Unoccupied orbitals converged after 71 iterations

Converged after 47 iterations.

Dipole moment: (-0.000420, -0.000738, 0.390536) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.565389)
   1 H  ( 0.000000,  0.000000, -0.023375)
   2 H  ( 0.000000,  0.000000, -0.022865)

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

Kinetic:         +8.913478
Potential:       -6.384232
External:        +0.000000
XC:              -7.634641
Entropy (-ST):   +0.000000
Local:           +0.323522
SIC:             +2.473580
--------------------------
Free energy:     -2.308295
Extrapolated:    -2.308295

Spin contamination: 0.891510 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -37.47624    1.00000    -39.16840    1.00000
    1    -24.89964    1.00000    -25.71518    1.00000
    2    -19.27037    1.00000    -24.93021    1.00000
    3     -4.83669    1.00000    -20.27017    1.00000
    4    -13.51925    0.00000     -2.12518    0.00000
    5     -1.38685    0.00000     -0.29013    0.00000
    6     -0.62863    0.00000      0.15585    0.00000
    7     -0.53140    0.00000      0.35686    0.00000
    8     -0.14060    0.00000      0.48604    0.00000
    9      0.06358    0.00000      0.54669    0.00000
   10      0.27608    0.00000      0.77042    0.00000
   11      0.32200    0.00000      0.77565    0.00000
   12      0.36569    0.00000      0.79876    0.00000
   13      0.37959    0.00000      0.83105    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    -28.94675    1.00000    3    -28.50575    1.00000
    1    -26.18089    1.00000    2    -28.49657    1.00000
    2    -25.92430    1.00000    0    -28.07169    1.00000
    4    -12.91993    0.00000    1    -25.00993    1.00000
    3     -5.43100    1.00000    4     -1.84420    0.00000
    6     -0.61564    0.00000    5     -0.09607    0.00000
    7     -0.51846    0.00000    8      0.20622    0.00000
    5     -0.47240    0.00000    6      0.23777    0.00000
   10     -0.24761    0.00000    7      0.37692    0.00000
   11     -0.16720    0.00000   11      0.54856    0.00000
    8     -0.12593    0.00000    9      0.57609    0.00000
   13     -0.08146    0.00000   12      0.75539    0.00000
    9      0.15739    0.00000   10      0.76966    0.00000
   12      0.19145    0.00000   13      0.77565    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.722292 -11.138899  -0.416606    1.000  1.000
band:   1   10.711416 -11.029412  -0.317996    1.000  1.000
band:   2   10.651136 -10.974422  -0.323286    1.000  1.000
band:   3    3.054518  -3.342823  -0.288305    1.000  1.000
---------------------------------------------------------
Total       35.139362 -36.485556  -1.346194


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   12.352424 -12.649894  -0.297470    1.000  1.000
band:   1   10.335736 -10.634147  -0.298412    1.000  1.000
band:   2   11.178665 -11.444512  -0.265847    1.000  1.000
band:   3   11.180655 -11.446313  -0.265658    1.000  1.000
---------------------------------------------------------
Total       45.047479 -46.174865  -1.127386


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            3.585     0.003   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:                           0.141     0.141   0.0% |
 Hartree integrate/restrict:            0.147     0.147   0.0% |
 Initialize Hamiltonian:                0.004     0.004   0.0% |
 Poisson:                               0.613     0.059   0.0% |
  Communicate from 1D:                  0.099     0.099   0.0% |
  Communicate from 2D:                  0.086     0.086   0.0% |
  Communicate to 1D:                    0.071     0.071   0.0% |
  Communicate to 2D:                    0.120     0.120   0.0% |
  FFT 1D:                               0.049     0.049   0.0% |
  FFT 2D:                               0.129     0.129   0.0% |
 XC 3D grid:                            2.655     2.655   0.0% |
 vbar:                                  0.022     0.022   0.0% |
LCAO initialization:                    1.321     0.832   0.0% |
 LCAO eigensolver:                      0.339     0.001   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.144     0.144   0.0% |
  Orbital Layouts:                      0.193     0.193   0.0% |
  Potential matrix:                     0.001     0.001   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.069     0.069   0.0% |
 Set positions (LCAO WFS):              0.081     0.078   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:                          18172.504     6.478   0.0% |
 Apply hamiltonian:                     1.877     1.877   0.0% |
 Direct Minimisation step:          18121.811   151.683   0.8% |
  Get Search Direction:              1511.602  1511.602   8.3% |--|
  Gradient unoccupied orbitals:       124.583    29.827   0.2% |
   Apply hamiltonian:                  79.983    79.983   0.4% |
   Orthonormalize:                     14.772     0.049   0.0% |
    calc_s_matrix:                      2.831     2.831   0.0% |
    inverse-cholesky:                   5.113     5.113   0.0% |
    projections:                        0.045     0.045   0.0% |
    rotate_psi_s:                       6.733     6.733   0.0% |
  Inner loop:                       16321.971   184.941   1.0% |
   Density:                             0.739     0.000   0.0% |
    Atomic density matrices:            0.078     0.078   0.0% |
    Mix:                                0.543     0.543   0.0% |
    Multipole moments:                  0.038     0.038   0.0% |
    Pseudo density:                     0.080     0.080   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Energy and gradients:            13191.647    49.305   0.3% |
    KS e/g grid calculations:        1063.480    23.619   0.1% |
     Apply hamiltonian:              1039.860  1039.860   5.7% |-|
    SIC e/g grid calculations:      11972.536    35.216   0.2% |
     Get Pseudo Potential:          10825.847 10825.847  59.3% |-----------------------|
     PAW:                            1111.473  1111.473   6.1% |-|
    Unitary gradients:                106.327   106.327   0.6% |
   Hamiltonian:                         8.449     0.005   0.0% |
    Atomic:                             0.001     0.001   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.001     0.001   0.0% |
    Communicate:                        0.282     0.282   0.0% |
    Hartree integrate/restrict:         0.360     0.360   0.0% |
    New Kinetic Energy:                 0.962     0.962   0.0% |
    Poisson:                            1.148     0.086   0.0% |
     Communicate from 1D:               0.207     0.207   0.0% |
     Communicate from 2D:               0.195     0.195   0.0% |
     Communicate to 1D:                 0.173     0.173   0.0% |
     Communicate to 2D:                 0.174     0.174   0.0% |
     FFT 1D:                            0.108     0.108   0.0% |
     FFT 2D:                            0.205     0.205   0.0% |
    XC 3D grid:                         5.661     5.661   0.0% |
    vbar:                               0.030     0.030   0.0% |
   Unitary matrix:                      0.563     0.563   0.0% |
   Update Kohn-Sham energy:          2935.632     0.048   0.0% |
    Density:                          258.116     0.035   0.0% |
     Atomic density matrices:          40.267    40.267   0.2% |
     Mix:                             184.432   184.432   1.0% |
     Multipole moments:                11.474    11.474   0.1% |
     Pseudo density:                   21.907    21.865   0.1% |
      Symmetrize density:               0.042     0.042   0.0% |
    Hamiltonian:                     2677.469     1.464   0.0% |
     Atomic:                            0.212     0.209   0.0% |
      XC Correction:                    0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:     0.293     0.293   0.0% |
     Communicate:                      95.140    95.140   0.5% |
     Hartree integrate/restrict:       84.685    84.685   0.5% |
     New Kinetic Energy:              323.013   323.013   1.8% ||
     Poisson:                         357.543    26.701   0.1% |
      Communicate from 1D:             56.102    56.102   0.3% |
      Communicate from 2D:             55.346    55.346   0.3% |
      Communicate to 1D:               55.986    55.986   0.3% |
      Communicate to 2D:               60.032    60.032   0.3% |
      FFT 1D:                          31.369    31.369   0.2% |
      FFT 2D:                          72.006    72.006   0.4% |
     XC 3D grid:                     1809.567  1809.567   9.9% |---|
     vbar:                              5.553     5.553   0.0% |
   projections:                         0.000     0.000   0.0% |
  Orthonormalize:                      11.972     0.017   0.0% |
   calc_s_matrix:                       1.892     1.892   0.0% |
   inverse-cholesky:                    5.550     5.550   0.0% |
   projections:                         0.021     0.021   0.0% |
   rotate_psi_s:                        4.492     4.492   0.0% |
 Inner loop:                           30.189     1.117   0.0% |
  Energy and gradients:                24.871     0.078   0.0% |
   KS e/g grid calculations:            1.379     0.027   0.0% |
    Apply hamiltonian:                  1.352     1.352   0.0% |
   SIC e/g grid calculations:          23.230     0.050   0.0% |
    Get Pseudo Potential:              20.990    20.990   0.1% |
    PAW:                                2.190     2.190   0.0% |
   Unitary gradients:                   0.184     0.184   0.0% |
  Unitary matrix:                       0.001     0.001   0.0% |
  Update Kohn-Sham energy:              4.200     0.000   0.0% |
   Density:                             0.438     0.000   0.0% |
    Atomic density matrices:            0.098     0.098   0.0% |
    Mix:                                0.285     0.285   0.0% |
    Multipole moments:                  0.024     0.024   0.0% |
    Pseudo density:                     0.031     0.031   0.0% |
     Symmetrize density:                0.000     0.000   0.0% |
   Hamiltonian:                         3.762     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:                        0.167     0.167   0.0% |
    Hartree integrate/restrict:         0.114     0.114   0.0% |
    New Kinetic Energy:                 0.421     0.421   0.0% |
    Poisson:                            0.518     0.046   0.0% |
     Communicate from 1D:               0.082     0.082   0.0% |
     Communicate from 2D:               0.078     0.078   0.0% |
     Communicate to 1D:                 0.074     0.074   0.0% |
     Communicate to 2D:                 0.087     0.087   0.0% |
     FFT 1D:                            0.048     0.048   0.0% |
     FFT 2D:                            0.104     0.104   0.0% |
    XC 3D grid:                         2.532     2.532   0.0% |
    vbar:                               0.007     0.007   0.0% |
 Orthonormalize:                        0.403     0.000   0.0% |
  Orthonormalize:                       0.403     0.000   0.0% |
   calc_s_matrix:                       0.035     0.035   0.0% |
   inverse-cholesky:                    0.230     0.230   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.137     0.137   0.0% |
 SIC e/g grid calculations:            11.746     0.051   0.0% |
  Get Pseudo Potential:                10.617    10.617   0.1% |
  PAW:                                  1.078     1.078   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                 85.514    85.514   0.5% |
--------------------------------------------------------------
Total:                                        18262.925 100.0%

Memory usage: 1.78 GiB
Date: Sat Aug 26 17:58:05 2023
