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

User:   aes38@compute-34
Date:   Tue Sep 26 16:27:50 2023
Arch:   x86_64
Pid:    2000379
CWD:    /users/home/aes38/Rydberg/new/water/sicfromreal/thirdext/spinflip
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 ../triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         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: 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: 178.32 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: all

... 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: 258.26 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: all

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 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 16:29:34    -2.364812  -0.11  -5.06c   -0.0000          31
iter:   2 16:30:34    -1.291044  +1.51  -4.63c   +0.0000          48
iter:   3 16:32:59    -0.073195  +1.76  -1.64    +0.0000         109
iter:   4 16:33:51     1.050408  +1.75  -1.83    +0.0000          40
iter:   5 16:34:58    -1.021250  +1.40  -15.20c   +0.0000          14
iter:   6 16:35:26    -0.903889  +1.33  -15.27c   +0.0000          14
iter:   7 16:35:52    -0.443238  +1.79  -15.12c   +0.0000          11
iter:   8 16:36:49    -0.083076  +1.94  -15.59c   -0.0000          15
iter:   9 16:41:35    -2.156752  +0.51  -1.92    -0.0000         108
iter:  10 16:42:32    -2.752609  +0.72  -4.45c   -0.0000          45
iter:  11 16:43:37    -2.644831  +0.46  -4.60c   -0.0000          51
iter:  12 16:44:16    -3.270844  +0.09  -4.32c   -0.0000          31
iter:  13 16:46:43    -3.953563  +0.62  -1.88    -0.0000         110
iter:  14 16:48:37    -4.595949  +0.73  -4.80c   +0.0000          28
iter:  15 16:49:59    -5.749025  +1.40  -5.39c   -0.0000          63
iter:  16 16:50:56    -6.179362  +1.95  -5.23c   -0.0000          53
iter:  17 16:51:54    -6.179888  +2.17  -4.36c   -0.0000          48
iter:  18 16:52:57    -7.517297  +2.06  -5.72c   -0.0000          57
iter:  19 16:53:39    -8.848507  +2.07  -5.39c   +0.0000          38
iter:  20 16:54:16    -9.989074  +2.45  -5.03c   +0.0000          32
iter:  21 16:54:50    -9.139115  +2.89  -5.51c   -0.0000          30
iter:  22 16:55:21   -11.545656  +1.51  -4.76c   -0.0000          26
iter:  23 16:55:44   -11.683408  +0.75  -5.66c   -0.0000          20
iter:  24 16:56:10   -11.704097  +1.27  -4.30c   -0.0000          23
iter:  25 16:56:37   -11.546463  +1.91  -5.65c   -0.0000          24
iter:  26 16:56:55   -11.768469  +0.82  -4.91c   -0.0000          16
iter:  27 16:57:10   -11.787989  -1.16  -5.40c   -0.0000          14
iter:  28 16:57:23   -11.788486  -1.33  -5.95c   -0.0000          11
iter:  29 16:57:37   -11.788586c -0.71  -5.86c   -0.0000          13
iter:  30 16:57:53   -11.785198c +0.13  -5.36c   -0.0000          14
iter:  31 16:58:08   -11.789151c -2.77  -5.57c   -0.0000          13
iter:  32 16:58:14   -11.789158c -3.28  -5.64c   -0.0000           4
iter:  33 16:58:23   -11.789150c -2.27  -5.05c   -0.0000           8
iter:  34 16:58:29   -11.789150c -2.27  -5.91c   -0.0000           4
iter:  35 16:58:34   -11.789166c -4.80  -5.65c   -0.0000           4
iter:  36 16:58:38   -11.789166c -5.55  -5.80c   -0.0000           2
iter:  37 16:58:41   -11.789166c -4.64  -5.31c   -0.0000           2
iter:  38 16:58:44   -11.789165c -3.88  -5.68c   -0.0000           2
iter:  39 16:58:47   -11.789166c -5.74  -5.86c   -0.0000           2
iter:  40 16:58:50   -11.789166c -6.51c -6.66c   -0.0000           2

Occupied states converged after 386 KS and 615 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:58:50    0.402767     1.3e+02
iter:   2  16:58:51    0.133356     1.3e+01
iter:   3  16:58:52    0.169817     6.5e+01
iter:   4  16:58:52    0.053465     3.2e+01
iter:   5  16:58:53   -0.029031     1.9e+02
iter:   6  16:58:53   -0.034489     2.3e+01
iter:   7  16:58:54   -0.048393     2.5e+01
iter:   8  16:58:54   -0.101815     8.1e+01
iter:   9  16:58:55   -0.275312     5.6e+02
iter:  10  16:58:55   -0.389939     4.0e+02
iter:  11  16:58:56   -0.163213     1.0e+02
iter:  12  16:58:56   -0.172928     9.5e+01
iter:  13  16:58:57   -0.307539     8.9e+02
iter:  14  16:58:58   -0.566256     2.0e+02
iter:  15  16:58:58   -0.468775     5.0e+02
iter:  16  16:58:59   -0.601303     1.3e+02
iter:  17  16:58:59   -0.628230     3.3e+01
iter:  18  16:59:00   -0.258067     1.0e+03
iter:  19  16:59:00   -0.386946     6.0e+02
iter:  20  16:59:01   -0.488915     2.6e+02
iter:  21  16:59:01   -0.435904     4.0e+02
iter:  22  16:59:02   -0.369327     5.9e+02
iter:  23  16:59:03   -0.565900     2.6e+01
iter:  24  16:59:03   -0.543342     1.3e+02
iter:  25  16:59:04   -0.486051     3.4e+02
iter:  26  16:59:04   -0.349608     7.6e+02
iter:  27  16:59:05   -0.596056     5.3e+01
iter:  28  16:59:05   -0.610197     1.1e+01
iter:  29  16:59:06   -0.602349     3.1e+01
iter:  30  16:59:06   -0.597241     2.5e+01
iter:  31  16:59:07   -0.270141     3.6e+02
iter:  32  16:59:08   -0.505289     2.2e+02
iter:  33  16:59:08   -0.601056     1.4e+01
iter:  34  16:59:09   -0.603144     3.8e+00
iter:  35  16:59:09   -0.544066     1.6e+02
iter:  36  16:59:10   -0.569699     4.7e+01
iter:  37  16:59:10   -0.575434     8.2e+00
iter:  38  16:59:11   -0.559806     2.7e+01
iter:  39  16:59:11   -0.437887     2.0e+02
iter:  40  16:59:12   -0.522705     8.4e+01
iter:  41  16:59:13   -0.525786     1.2e+02
iter:  42  16:59:13   -0.567696     2.8e+00
iter:  43  16:59:14   -0.554015     4.0e+01
iter:  44  16:59:14   -0.551922     4.6e+01
iter:  45  16:59:15   -0.340176     4.9e+02
iter:  46  16:59:15   -0.546720     6.5e+01
iter:  47  16:59:16   -0.562780     2.4e+01
iter:  48  16:59:16   -0.567071     1.2e+01
iter:  49  16:59:17   -0.554096     4.0e+01
iter:  50  16:59:18   -0.351300     4.9e+02
iter:  51  16:59:18   -0.553287     3.2e+01
iter:  52  16:59:19   -0.562055     2.2e+01
iter:  53  16:59:19   -0.566333     9.8e+00
iter:  54  16:59:20   -0.537381     7.4e+01
iter:  55  16:59:20   -0.456269     3.0e+02
iter:  56  16:59:21   -0.553418     2.3e+01
iter:  57  16:59:21   -0.544785     6.0e+01
iter:  58  16:59:22   -0.539480     7.8e+01
iter:  59  16:59:22   -0.504787     1.4e+02
iter:  60  16:59:23   -0.554918     3.0e+00
iter:  61  16:59:24   -0.564053     2.3e+00
iter:  62  16:59:24   -0.518957     1.3e+02
iter:  63  16:59:25   -0.558047     1.0e+01
iter:  64  16:59:25   -0.561968     3.4e+00
iter:  65  16:59:26   -0.562487     4.3e+00
iter:  66  16:59:26   -0.522416     1.2e+02
iter:  67  16:59:27   -0.561971     9.2e+00
iter:  68  16:59:27   -0.563857     2.8e+00
iter:  69  16:59:28   -0.563774     3.0e+00
iter:  70  16:59:29   -0.411932     4.4e+02
iter:  71  16:59:29   -0.557146     1.5e+01
iter:  72  16:59:30   -0.563583     3.0e+00
iter:  73  16:59:30   -0.564432     1.2e-01
iter:  74  16:59:31   -0.562309     3.1e+00
iter:  75  16:59:31   -0.540333     6.4e+01
iter:  76  16:59:32   -0.562453     1.2e+00
iter:  77  16:59:32   -0.562846     3.0e-02
iter:  78  16:59:33   -0.561227     3.8e+00
iter:  79  16:59:33   -0.560478     7.4e+00
iter:  80  16:59:34   -0.558076     1.4e+01
iter:  81  16:59:35   -0.563133     1.2e+00
iter:  82  16:59:35   -0.563545     3.5e-01
iter:  83  16:59:36   -0.563743     1.9e-01
iter:  84  16:59:36   -0.558051     1.3e+01
iter:  85  16:59:37   -0.563039     2.1e+00
iter:  86  16:59:37   -0.563982     3.1e-01
iter:  87  16:59:38   -0.563489     1.6e+00
iter:  88  16:59:38   -0.562478     4.9e+00
iter:  89  16:59:39   -0.560535     9.7e+00
iter:  90  16:59:40   -0.564125     2.1e-01
iter:  91  16:59:40   -0.563808     1.1e+00
iter:  92  16:59:41   -0.563068     3.3e+00
iter:  93  16:59:41   -0.558154     1.5e+01
iter:  94  16:59:42   -0.564034     2.4e-01
iter:  95  16:59:42   -0.564134     3.6e-02
iter:  96  16:59:43   -0.564024     4.2e-01
iter:  97  16:59:43   -0.564105     3.5e-01
iter:  98  16:59:44   -0.561339     8.5e+00
iter:  99  16:59:45   -0.564305     1.5e-01
iter: 100  16:59:45   -0.564355     6.4e-02
iter: 101  16:59:46   -0.564142     7.8e-01
iter: 102  16:59:46   -0.564023     1.2e+00
iter: 103  16:59:47   -0.563555     2.5e+00
iter: 104  16:59:47   -0.564433     5.3e-02
iter: 105  16:59:48   -0.564459     1.9e-02
iter: 106  16:59:48   -0.564389     2.2e-01
iter: 107  16:59:49   -0.564333     2.9e-01
iter: 108  16:59:50   -0.562141     6.0e+00
iter: 109  16:59:50   -0.564239     9.8e-02
iter: 110  16:59:51   -0.564280     1.0e-02
iter: 111  16:59:51   -0.564106     3.4e-01
iter: 112  16:59:52   -0.564006     3.8e-01
iter: 113  16:59:52   -0.560446     9.9e+00
iter: 114  16:59:53   -0.563847     1.8e-01
iter: 115  16:59:53   -0.563911     1.7e-02
iter: 116  16:59:54   -0.563784     1.7e-01
iter: 117  16:59:54   -0.563589     4.7e-01
iter: 118  16:59:55   -0.562909     1.4e+00
iter: 119  16:59:56   -0.563419     1.3e-02
iter: 120  16:59:56   -0.563428     1.3e-02
iter: 121  16:59:57   -0.563281     1.2e-01
iter: 122  16:59:57   -0.562779     1.1e+00
iter: 123  16:59:58   -0.562973     2.3e-02
iter: 124  16:59:58   -0.562884     3.7e-02
iter: 125  16:59:59   -0.562573     2.8e-01
iter: 126  17:00:00   -0.561817     1.3e+00
iter: 127  17:00:00   -0.562346     5.6e-02
iter: 128  17:00:01   -0.562349     3.4e-03
iter: 129  17:00:01   -0.562183     7.3e-02
iter: 130  17:00:02   -0.561939     1.5e-01
iter: 131  17:00:02   -0.561146     8.2e-01
iter: 132  17:00:03   -0.561428     7.9e-03
iter: 133  17:00:03   -0.561407     4.1e-02
iter: 134  17:00:04   -0.561197     9.8e-02
iter: 135  17:00:05   -0.560585     9.6e-01
iter: 136  17:00:05   -0.560660     1.7e-02
iter: 137  17:00:06   -0.560583     2.6e-02
iter: 138  17:00:06   -0.560322     5.7e-02
iter: 139  17:00:07   -0.559790     4.8e-01
iter: 140  17:00:07   -0.559920     7.0e-02
iter: 141  17:00:08   -0.559817     2.2e-02
iter: 142  17:00:08   -0.559628     2.6e-02
iter: 143  17:00:09   -0.558713     1.5e+00
iter: 144  17:00:09   -0.559010     7.3e-02
iter: 145  17:00:10   -0.558940     3.0e-02
iter: 146  17:00:11   -0.558754     9.8e-02
iter: 147  17:00:11   -0.558240     5.9e-01
iter: 148  17:00:12   -0.558180     1.7e-01
iter: 149  17:00:12   -0.557975     1.5e-02
iter: 150  17:00:13   -0.557644     5.6e-02
iter: 151  17:00:13   -0.556197     1.9e+00
iter: 152  17:00:14   -0.555791     3.9e-01
iter: 153  17:00:14   -0.554863     5.4e-02
iter: 154  17:00:15   -0.553399     4.3e-01
iter: 155  17:00:16   -0.550550     1.8e+00
iter: 156  17:00:16   -0.546314     3.5e+00
iter: 157  17:00:17   -0.548056     9.5e-02
iter: 158  17:00:17   -0.548740     1.2e-01
iter: 159  17:00:18   -0.546594     1.6e+00
iter: 160  17:00:18   -0.537964     1.5e+01
iter: 161  17:00:19   -0.543092     2.2e-01
iter: 162  17:00:19   -0.542823     1.1e+00
iter: 163  17:00:20   -0.540163     4.0e+00
iter: 164  17:00:21   -0.535999     1.0e+01
iter: 165  17:00:21   -0.539271     8.7e-01
iter: 166  17:00:22   -0.539566     1.7e-01
iter: 167  17:00:22   -0.538574     8.9e-01
iter: 168  17:00:23   -0.537232     2.1e+00
iter: 169  17:00:23   -0.529419     1.8e+01
iter: 170  17:00:24   -0.535659     2.2e-01
iter: 171  17:00:24   -0.534994     2.2e+00
iter: 172  17:00:25   -0.534560     1.7e+00
iter: 173  17:00:26   -0.525810     2.2e+01
iter: 174  17:00:26   -0.533507     3.9e-01
iter: 175  17:00:27   -0.533647     3.2e-02
iter: 176  17:00:27   -0.533107     3.1e-01
iter: 177  17:00:28   -0.532061     1.9e+00
iter: 178  17:00:28   -0.531663     3.4e-01
iter: 179  17:00:29   -0.531569     1.1e-01
iter: 180  17:00:29   -0.531181     4.7e-01
iter: 181  17:00:30   -0.521320     2.8e+01
iter: 182  17:00:31   -0.530749     1.1e+00
iter: 183  17:00:31   -0.531149     4.8e-02
iter: 184  17:00:32   -0.530468     1.8e+00
iter: 185  17:00:32   -0.530137     2.3e+00
iter: 186  17:00:33   -0.529472     3.2e+00
iter: 187  17:00:34   -0.530608     7.1e-02
iter: 188  17:00:34   -0.530661     3.8e-02
iter: 189  17:00:35   -0.530624     1.0e-01
iter: 190  17:00:35   -0.530473     4.2e-01
iter: 191  17:00:36   -0.518318     3.5e+01
iter: 192  17:00:36   -0.530288     6.5e-01
iter: 193  17:00:37   -0.530521     2.6e-02
iter: 194  17:00:38   -0.530123     1.0e+00
iter: 195  17:00:38   -0.530030     9.9e-01
iter: 196  17:00:39   -0.524645     1.6e+01
iter: 197  17:00:40   -0.529896     4.6e-01
iter: 198  17:00:40   -0.530058     1.4e-02
iter: 199  17:00:41   -0.529840     2.8e-01
iter: 200  17:00:41   -0.529409     1.2e+00
iter: 201  17:00:42   -0.525761     1.1e+01
iter: 202  17:00:42   -0.529577     1.2e-01
iter: 203  17:00:43   -0.529635     4.6e-03
iter: 204  17:00:43   -0.529442     3.9e-01
iter: 205  17:00:44   -0.529059     1.2e+00
iter: 206  17:00:45   -0.527980     3.2e+00
iter: 207  17:00:45   -0.529169     4.6e-02
iter: 208  17:00:46   -0.529194     1.4e-02
iter: 209  17:00:46   -0.529046     1.3e-01
iter: 210  17:00:47   -0.528330     1.7e+00
iter: 211  17:00:47   -0.528748     4.3e-02
iter: 212  17:00:48   -0.528712     3.3e-02
iter: 213  17:00:48   -0.528492     2.0e-01
iter: 214  17:00:49   -0.528076     8.0e-01
iter: 215  17:00:49   -0.528358     1.1e-01
iter: 216  17:00:50   -0.528364     3.2e-02
iter: 217  17:00:51   -0.528240     9.0e-02
iter: 218  17:00:51   -0.527614     1.1e+00
iter: 219  17:00:52   -0.527357     5.4e-01
iter: 220  17:00:52   -0.527503     5.6e-02
iter: 221  17:00:53   -0.527410     1.8e-01
iter: 222  17:00:53   -0.527241     5.3e-02
iter: 223  17:00:54   -0.524476     6.9e+00
iter: 224  17:00:54   -0.526872     1.6e-01
iter: 225  17:00:55   -0.526918     1.9e-02
iter: 226  17:00:56   -0.526773     1.7e-01
iter: 227  17:00:56   -0.526531     5.0e-01
iter: 228  17:00:57   -0.526529     1.1e-01
iter: 229  17:00:57   -0.526531     1.7e-02
iter: 230  17:00:58   -0.526449     5.9e-03
iter: 231  17:00:58   -0.525984     1.1e+00
iter: 232  17:00:59   -0.526303     1.8e-01
iter: 233  17:01:00   -0.526354     1.2e-02
iter: 234  17:01:00   -0.526335     3.3e-02
iter: 235  17:01:01   -0.526208     3.0e-01
iter: 236  17:01:02   -0.526171     2.9e-01
iter: 237  17:01:02   -0.526273     1.3e-02
iter: 238  17:01:03   -0.526240     7.2e-02
iter: 239  17:01:03   -0.526187     1.2e-01
iter: 240  17:01:04   -0.525739     1.2e+00
iter: 241  17:01:05   -0.526047     1.6e-01
iter: 242  17:01:05   -0.526099     2.5e-02
iter: 243  17:01:06   -0.526075     7.2e-02
iter: 244  17:01:06   -0.526039     5.7e-02
iter: 245  17:01:07   -0.524990     2.7e+00
iter: 246  17:01:07   -0.525926     2.8e-02
iter: 247  17:01:08   -0.525931     9.6e-03
iter: 248  17:01:08   -0.525868     6.7e-02
iter: 249  17:01:09   -0.525649     5.4e-01
iter: 250  17:01:09   -0.525773     3.4e-02
iter: 251  17:01:10   -0.525753     1.2e-02
iter: 252  17:01:11   -0.525706     1.6e-02
iter: 253  17:01:11   -0.525139     1.4e+00
iter: 254  17:01:12   -0.525633     6.2e-02
iter: 255  17:01:12   -0.525653     4.8e-04

Unoccupied orbitals converged after 255 iterations

Converged after 40 iterations.

Dipole moment: (-0.000002, 0.000010, -0.433020) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.000001)
   1 H  ( 0.000000,  0.000000, -0.000002)
   2 H  ( 0.000000,  0.000000,  0.000004)

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

Kinetic:         +9.873073
Potential:      -11.416795
External:        +0.000000
XC:             -13.049771
Entropy (-ST):   +0.000000
Local:           +0.334903
SIC:             +2.469424
--------------------------
Free energy:    -11.789166
Extrapolated:   -11.789166

Spin contamination: 0.007175 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.63193    1.00000    -32.63179    1.00000
    1    -20.09954    1.00000    -20.09941    1.00000
    2    -15.84477    1.00000    -15.84471    1.00000
    3    -13.82943    1.00000    -13.82948    1.00000
    4     -0.81392    0.00000     -0.81392    0.00000
    5      0.31885    0.00000      0.31886    0.00000
    6      0.44563    0.00000      0.44605    0.00000
    7      0.45811    0.00000      0.45805    0.00000
    8      0.46494    0.00000      0.46524    0.00000
    9      0.73792    0.00000      0.73795    0.00000
   10      0.74925    0.00000      0.74959    0.00000
   11      0.78697    0.00000      0.78727    0.00000
   12      0.88103    0.00000      0.88111    0.00000
   13      0.90670    0.00000      0.90689    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    -24.31746    1.00000    1    -24.31430    1.00000
    2    -24.31228    1.00000    0    -24.31426    1.00000
    3    -16.88934    1.00000    3    -16.88843    1.00000
    1    -16.88658    1.00000    2    -16.88841    1.00000
    7      0.22797    0.00000    5     -0.75362    0.00000
   11      0.32745    0.00000    6      0.41177    0.00000
    6      0.43815    0.00000    4      0.44879    0.00000
    4      0.46399    0.00000    8      0.51201    0.00000
   12      0.48654    0.00000    7      0.61849    0.00000
    8      0.50843    0.00000    9      0.70776    0.00000
   10      0.55413    0.00000   11      0.71884    0.00000
   13      0.57630    0.00000   10      0.74930    0.00000
    9      0.67013    0.00000   13      0.76117    0.00000
    5      0.68238    0.00000   12      0.76258    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.946752 -11.185232  -0.238481    1.000  1.000
band:   1   10.117050 -10.495894  -0.378844    1.000  1.000
band:   2   10.945392 -11.183864  -0.238471    1.000  1.000
band:   3   10.116516 -10.495433  -0.378917    1.000  1.000
---------------------------------------------------------
Total       42.125710 -43.360424  -1.234714


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.945901 -11.184373  -0.238472    1.000  1.000
band:   1   10.945889 -11.184361  -0.238472    1.000  1.000
band:   2   10.116789 -10.495669  -0.378881    1.000  1.000
band:   3   10.116746 -10.495632  -0.378885    1.000  1.000
---------------------------------------------------------
Total       42.125325 -43.360035  -1.234710


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.027     0.027   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.464     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:                                0.040     0.040   0.0% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Poisson:                                    0.101     0.004   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.017     0.017   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.019     0.019   0.0% |
  FFT 1D:                                    0.005     0.005   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.304     0.304   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1998.443     0.954   0.0% |
 Apply hamiltonian:                          0.065     0.065   0.0% |
 Density:                                    0.022     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.017     0.017   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.004     0.004   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1996.193    13.408   0.7% |
  Get Search Direction:                    118.860   118.860   5.9% |-|
  Gradient unoccupied orbitals:             35.522    16.755   0.8% |
   Apply hamiltonian:                        9.245     9.245   0.5% |
   Orthonormalize:                           9.522     0.085   0.0% |
    calc_s_matrix:                           1.254     1.254   0.1% |
    inverse-cholesky:                        0.901     0.901   0.0% |
    projections:                             0.055     0.055   0.0% |
    rotate_psi_s:                            7.227     7.227   0.4% |
  Inner loop:                             1826.849    48.031   2.4% ||
   Density:                                  0.376     0.000   0.0% |
    Atomic density matrices:                 0.072     0.072   0.0% |
    Mix:                                     0.225     0.225   0.0% |
    Multipole moments:                       0.001     0.001   0.0% |
    Pseudo density:                          0.078     0.077   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  1259.763    16.873   0.8% |
    KS e/g grid calculations:               63.338     8.013   0.4% |
     Apply hamiltonian:                     55.325    55.325   2.8% ||
    SIC e/g grid calculations:            1166.716    13.594   0.7% |
     Get Pseudo Potential:                 763.126   763.126  38.0% |--------------|
     PAW:                                  389.997   389.997  19.4% |-------|
    Unitary gradients:                      12.835    12.835   0.6% |
   Hamiltonian:                              6.191     0.018   0.0% |
    Atomic:                                  0.022     0.022   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.005     0.005   0.0% |
    Communicate:                             0.487     0.487   0.0% |
    Hartree integrate/restrict:              0.216     0.216   0.0% |
    New Kinetic Energy:                      0.201     0.201   0.0% |
    Poisson:                                 1.231     0.051   0.0% |
     Communicate from 1D:                    0.272     0.272   0.0% |
     Communicate from 2D:                    0.212     0.212   0.0% |
     Communicate to 1D:                      0.223     0.223   0.0% |
     Communicate to 2D:                      0.247     0.247   0.0% |
     FFT 1D:                                 0.078     0.078   0.0% |
     FFT 2D:                                 0.148     0.148   0.0% |
    XC 3D grid:                              3.988     3.988   0.2% |
    vbar:                                    0.024     0.024   0.0% |
   Unitary matrix:                           0.557     0.557   0.0% |
   Update Kohn-Sham energy:                511.929     0.052   0.0% |
    Density:                                29.128     0.025   0.0% |
     Atomic density matrices:                5.030     5.030   0.3% |
     Mix:                                   17.583    17.583   0.9% |
     Multipole moments:                      0.195     0.195   0.0% |
     Pseudo density:                         6.296     6.271   0.3% |
      Symmetrize density:                    0.025     0.025   0.0% |
    Hamiltonian:                           482.750     1.410   0.1% |
     Atomic:                                 0.223     0.219   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.364     0.364   0.0% |
     Communicate:                           40.223    40.223   2.0% ||
     Hartree integrate/restrict:            17.122    17.122   0.9% |
     New Kinetic Energy:                    16.694    16.694   0.8% |
     Poisson:                               97.454     4.053   0.2% |
      Communicate from 1D:                  20.977    20.977   1.0% |
      Communicate from 2D:                  17.983    17.983   0.9% |
      Communicate to 1D:                    16.468    16.468   0.8% |
      Communicate to 2D:                    20.255    20.255   1.0% |
      FFT 1D:                                6.086     6.086   0.3% |
      FFT 2D:                               11.633    11.633   0.6% |
     XC 3D grid:                           307.336   307.336  15.3% |-----|
     vbar:                                   1.922     1.922   0.1% |
   projections:                              0.001     0.001   0.0% |
  Orthonormalize:                            1.554     0.017   0.0% |
   calc_s_matrix:                            0.235     0.235   0.0% |
   inverse-cholesky:                         0.212     0.212   0.0% |
   projections:                              0.011     0.011   0.0% |
   rotate_psi_s:                             1.079     1.079   0.1% |
 Hamiltonian:                                0.406     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:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.013     0.013   0.0% |
  Poisson:                                   0.084     0.004   0.0% |
   Communicate from 1D:                      0.018     0.018   0.0% |
   Communicate from 2D:                      0.015     0.015   0.0% |
   Communicate to 1D:                        0.014     0.014   0.0% |
   Communicate to 2D:                        0.017     0.017   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.254     0.254   0.0% |
  vbar:                                      0.001     0.001   0.0% |
 Orthonormalize:                             0.038     0.000   0.0% |
  Orthonormalize:                            0.038     0.000   0.0% |
   calc_s_matrix:                            0.006     0.006   0.0% |
   inverse-cholesky:                         0.005     0.005   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.027     0.027   0.0% |
 SIC e/g grid calculations:                  0.765     0.017   0.0% |
  Get Pseudo Potential:                      0.484     0.484   0.0% |
  PAW:                                       0.264     0.264   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       7.552     7.552   0.4% |
-------------------------------------------------------------------
Total:                                              2006.488 100.0%

Memory usage: 755.08 MiB
Date: Tue Sep 26 17:01:17 2023
