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

User:   aes38@compute-77
Date:   Thu Aug 17 18:07:12 2023
Arch:   x86_64
Pid:    623585
CWD:    /users/home/aes38/Rydberg/new/water/complex/FDsic/firstext
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/complex/fd/firstext/triplet.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: {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: 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: 327.23 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

Input parameters:
  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: PM_PZ,
                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: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

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: 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.)

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
 

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: 399.31 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 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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Perdew-Zunger localization started

INNER LOOP:
                      Kohn-Sham          SIC        Total             
           time         energy:      energy:      energy:       Error:       G_max:
iter:   1  18:08:28    0.000000     5.286350     5.286350      1.3e+01      2.0e+00
iter:   2  18:08:36    0.000000     4.766988     4.766988      3.7e+01      1.6e+00
iter:   3  18:08:45    0.000000     4.210169     4.210169      5.3e+00      1.7e+00
iter:   4  18:08:53    0.000000     3.468289     3.468289      4.1e+00      1.4e+00
iter:   5  18:09:10    0.000000     3.111379     3.111379      1.1e+00      3.6e-01
iter:   6  18:09:18    0.000000     3.097377     3.097377      5.3e-01      1.3e-01
iter:   7  18:09:26    0.000000     3.091863     3.091863      4.5e-01      1.2e-01
iter:   8  18:09:35    0.000000     3.079082     3.079082      6.0e-01      2.3e-01
iter:   9  18:09:43    0.000000     3.057236     3.057236      8.9e-01      3.7e-01
iter:  10  18:10:00    0.000000     3.047289     3.047289      8.0e-01      3.5e-01
iter:  11  18:10:09    0.000000     3.032638     3.032638      6.4e-01      2.5e-01
iter:  12  18:10:17    0.000000     3.021207     3.021207      3.6e-01      1.2e-01
iter:  13  18:10:25    0.000000     3.017123     3.017123      1.8e-01      4.4e-02
iter:  14  18:10:34    0.000000     3.016167     3.016167      1.2e-01      4.1e-02
iter:  15  18:10:42    0.000000     3.015687     3.015687      4.7e-02      2.3e-02
iter:  16  18:10:51    0.000000     3.015575     3.015575      2.9e-02      8.5e-03
iter:  17  18:11:00    0.000000     3.015532     3.015532      2.7e-02      8.7e-03
iter:  18  18:11:08    0.000000     3.015488     3.015488      4.5e-02      8.2e-03
iter:  19  18:11:16    0.000000     3.015405     3.015405      4.7e-02      1.2e-02
iter:  20  18:11:25    0.000000     3.015248     3.015248      5.3e-02      1.1e-02
iter:  21  18:11:41    0.000000     3.015191     3.015191      3.5e-02      1.6e-02
iter:  22  18:11:50    0.000000     3.015148     3.015148      2.2e-02      1.0e-02
iter:  23  18:11:58    0.000000     3.015112     3.015112      1.1e-02      3.3e-03
iter:  24  18:12:06    0.000000     3.015106     3.015106      4.8e-03      1.9e-03
iter:  25  18:12:15    0.000000     3.015105     3.015105      5.0e-03      4.3e-03
iter:  26  18:12:23    0.000000     3.015104     3.015104      2.6e-03      2.2e-03
iter:  27  18:12:31    0.000000     3.015103     3.015103      1.8e-03      4.5e-04
INNER LOOP FINISHED.

Total number of e/g calls:30
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 19:01:12    -3.653709  +2.17  -2.50    -2.0000
iter:   2 19:27:27    -4.277483  +1.26  -2.39    -2.0000
iter:   3 20:18:02    -0.531775  +2.83  -2.24    -2.0000
iter:   4 20:44:31     2.274925  +3.06  -2.05    -2.0000
iter:   5 21:28:06    -1.888879  +2.34  -2.47    -2.0000
iter:   6 21:37:26    -2.364133  +2.17  -2.27    -2.0000
iter:   7 21:55:42    -2.148621  +2.17  -2.40    -2.0000
iter:   8 22:04:59    -2.153347  +2.13  -2.47    -2.0000
iter:   9 22:22:44     2.386897  +3.09  -2.76    -2.0000
iter:  10 22:31:51    -3.501242  +2.02  -2.37    -2.0000
iter:  11 22:49:56    -4.017983  +1.80  -2.48    -2.0000
iter:  12 22:59:00    -3.833717  +1.90  -2.65    -2.0000
iter:  13 23:17:38    -3.492581  +1.70  -2.68    -2.0000
iter:  14 23:26:36    -2.747659  +2.29  -2.43    -2.0000
iter:  15 23:45:12    -4.240883  +0.65  -4.10c   -2.0000
iter:  16 23:54:10    -4.391451  +0.90  -2.98    -2.0000
iter:  17 00:12:23    -4.557520  +0.33  -3.53    -2.0000
iter:  18 00:21:41    -4.482957  +1.21  -3.01    -2.0000
iter:  19 00:36:10    -4.626100  +0.19  -3.44    -2.0000
iter:  20 00:45:34    -4.605703  +0.73  -3.78    -2.0000
iter:  21 00:55:28    -4.647967  -0.56  -7.16c   -2.0000
iter:  22 00:59:59    -4.653106  -0.83  -7.02c   -2.0000
iter:  23 01:04:27    -4.656375  -0.93  -7.00c   -2.0000
iter:  24 01:13:26    -4.532226  +1.42  -3.19    -2.0000
iter:  25 01:22:44    -4.461869  +1.80  -5.36c   -2.0000
iter:  26 01:30:28    -4.609378  +1.10  -6.66c   -2.0000
iter:  27 01:34:33    -4.636987  +0.63  -7.10c   -2.0000
iter:  28 01:39:40    -4.659463  -0.01  -7.40c   -2.0000
iter:  29 01:43:50    -4.654398  +0.61  -6.12c   -2.0000
iter:  30 01:48:32    -4.663700  +0.00  -7.28c   -2.0000
iter:  31 01:51:52    -4.666768  -0.78  -6.82c   -2.0000
iter:  32 01:55:12    -4.667251c -0.81  -7.15c   -2.0000
iter:  33 01:58:27    -4.666729c -0.35  -6.55c   -2.0000
iter:  34 02:01:28    -4.667380c -0.66  -7.38c   -2.0000
iter:  35 02:05:02    -4.668004c -2.31  -6.47c   -2.0000
iter:  36 02:07:45    -4.668029c -2.51  -6.44c   -2.0000
iter:  37 02:11:07    -4.668037c -2.05  -6.27c   -2.0000
iter:  38 02:14:23    -4.667898c -1.20  -6.96c   -2.0000
iter:  39 02:17:00    -4.668072c -3.18  -6.76c   -2.0000
iter:  40 02:18:45    -4.668075c -3.52  -6.88c   -2.0000
iter:  41 02:20:42    -4.668075c -2.99  -7.77c   -2.0000
iter:  42 02:22:35    -4.668057c -2.11  -6.40c   -2.0000
iter:  43 02:24:00    -4.668078c -3.67  -7.01c   -2.0000
iter:  44 02:25:21    -4.668078c -4.22  -6.64c   -2.0000
iter:  45 02:26:56    -4.668078c -3.94  -5.80c   -2.0000
iter:  46 02:28:36    -4.668078c -3.86  -6.48c   -2.0000
iter:  47 02:30:05    -4.668079c -3.84  -7.38c   -2.0000
iter:  48 02:31:14    -4.668079c -4.66  -6.60c   -2.0000
iter:  49 02:32:21    -4.668079c -5.31  -7.69c   -2.0000
iter:  50 02:37:38    -4.668079c -5.23  -6.49c   -2.0000
iter:  51 02:38:42    -4.668079c -5.67  -6.75c   -2.0000
iter:  52 02:39:52    -4.668079c -6.11  -7.11c   -2.0000
iter:  53 02:40:52    -4.668079c -5.28  -7.55c   -2.0000
iter:  54 02:41:51    -4.668079c -6.40  -7.70c   -2.0000
iter:  55 02:42:30    -4.668079c -6.49  -6.23c   -2.0000
iter:  56 02:43:17    -4.668079c -5.84  -7.02c   -2.0000
iter:  57 02:43:47    -4.668079c -6.51  -7.65c   -2.0000
iter:  58 02:44:42    -4.668079c -6.28  -7.05c   -2.0000
iter:  59 02:45:54    -4.668079c -5.83  -6.11c   -2.0000
iter:  60 02:46:05    -4.668079c -6.26  -7.05c   -2.0000
iter:  61 02:47:13    -4.668079c -6.97  -5.84c   -2.0000
iter:  62 02:48:35    -4.668079c -5.15  -6.04c   -2.0000
iter:  63 02:49:24    -4.668079c -5.84  -5.84c   -2.0000
iter:  64 02:50:44    -4.668079c -6.19  -7.22c   -2.0000
iter:  65 02:55:30    -4.668079c -6.54  -6.71c   -2.0000
iter:  66 02:56:38    -4.668079c -6.39  -6.04c   -2.0000
iter:  67 02:57:57    -4.668079c -5.41  -6.76c   -2.0000
iter:  68 02:58:37    -4.668079c -6.03  -6.89c   -2.0000
iter:  69 02:59:31    -4.668079c -6.17  -7.28c   -2.0000
iter:  70 02:59:57    -4.668079c -6.02  -7.07c   -2.0000
iter:  71 03:00:52    -4.668079c -6.74  -7.08c   -2.0000
iter:  72 03:01:58    -4.668079c -6.17  -6.75c   -2.0000
iter:  73 03:02:44    -4.668079c -6.39  -6.31c   -2.0000
iter:  74 03:03:52    -4.668079c -5.28  -7.02c   -2.0000
iter:  75 03:04:17    -4.668079c -6.21  -6.59c   -2.0000
iter:  76 03:04:51    -4.668079c -5.66  -7.19c   -2.0000
iter:  77 03:05:18    -4.668079c -6.47  -6.71c   -2.0000
iter:  78 03:05:45    -4.668079c -6.75  -7.02c   -2.0000
iter:  79 03:06:11    -4.668079c -7.25  -7.08c   -2.0000
iter:  80 03:06:36    -4.668079c -6.09  -6.77c   -2.0000
iter:  81 03:07:02    -4.668079c -7.15  -6.81c   -2.0000
iter:  82 03:07:27    -4.668079c -7.09  -7.10c   -2.0000
iter:  83 03:07:38    -4.668079c -6.98  -7.40c   -2.0000
iter:  84 03:08:04    -4.668079c -7.16  -7.06c   -2.0000
iter:  85 03:08:16    -4.668079c -7.23  -7.16c   -2.0000
iter:  86 03:08:27    -4.668079c -7.14  -7.23c   -2.0000
iter:  87 03:08:38    -4.668079c -7.06  -7.18c   -2.0000
iter:  88 03:08:49    -4.668079c -6.83  -6.94c   -2.0000
iter:  89 03:09:14    -4.668079c -6.96  -7.47c   -2.0000
iter:  90 03:09:26    -4.668079c -6.64  -6.74c   -2.0000
iter:  91 03:09:37    -4.668079c -6.81  -7.45c   -2.0000
iter:  92 03:09:49    -4.668079c -7.14  -7.22c   -2.0000
iter:  93 03:10:00    -4.668079c -7.48c -6.98c   -2.0000

Occupied states converged after 1183 KS and 1336 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  03:10:02  369.771416     6.9e+05
iter:   2  03:10:04  385.533881     6.8e+05
iter:   3  03:10:06  402.052484     6.8e+05
iter:   4  03:10:08  419.463465     6.8e+05
iter:   5  03:10:10  438.467608     6.8e+05
iter:   6  03:10:12  459.236297     6.9e+05
iter:   7  03:10:15  482.215291     7.0e+05
iter:   8  03:10:17  508.397846     7.2e+05
iter:   9  03:10:19  537.892771     7.4e+05
iter:  10  03:10:21  569.465168     7.8e+05
iter:  11  03:10:23  602.252777     8.2e+05
iter:  12  03:10:25  636.849387     8.6e+05
iter:  13  03:10:28  675.179221     9.1e+05
iter:  14  03:10:30  718.881499     9.7e+05
iter:  15  03:10:32  767.989444     1.0e+06
iter:  16  03:10:34  818.424312     9.9e+05
iter:  17  03:10:36  874.985748     1.1e+06
iter:  18  03:10:38  943.630584     1.2e+06
iter:  19  03:10:41 1031.919706     1.3e+06
iter:  20  03:10:43 1160.407905     1.4e+06
iter:  21  03:10:45 1354.330290     1.6e+06
iter:  22  03:10:47 1612.571648     1.8e+06
iter:  23  03:10:49 1909.744007     1.8e+06
iter:  24  03:10:51 2131.015101     1.2e+06
iter:  25  03:10:54 2161.739561     1.3e+06
iter:  26  03:10:56 2197.099500     1.4e+06
iter:  27  03:10:58 2238.359196     1.4e+06
iter:  28  03:11:00 2284.130970     1.4e+06
iter:  29  03:11:02 2331.811501     1.4e+06
iter:  30  03:11:04 2379.842144     1.4e+06
iter:  31  03:11:07 2427.668807     1.4e+06
iter:  32  03:11:09 2475.449851     1.4e+06
iter:  33  03:11:11 2526.179837     1.4e+06
iter:  34  03:11:13 2585.566190     1.5e+06
iter:  35  03:11:15 2663.697838     1.6e+06
iter:  36  03:11:18 2776.721759     1.6e+06
iter:  37  03:11:20 2935.362115     1.6e+06
iter:  38  03:11:23 3129.185954     1.4e+06
iter:  39  03:11:25 3319.781319     1.1e+06
iter:  40  03:11:27 3462.149997     8.2e+05
iter:  41  03:11:29 3514.771793     6.0e+05
iter:  42  03:11:32 3546.690953     6.2e+05
iter:  43  03:11:35 3576.024964     6.5e+05
iter:  44  03:11:37 3605.557969     6.9e+05
iter:  45  03:11:39 3646.422717     7.4e+05
iter:  46  03:11:41 3710.581366     8.0e+05
iter:  47  03:11:43 3796.726055     8.8e+05
iter:  48  03:11:46 3859.660084     9.7e+05
iter:  49  03:11:48 4020.232286     1.2e+06
iter:  50  03:11:51 4282.187740     1.4e+06
iter:  51  03:11:53 4586.926341     1.6e+06
iter:  52  03:11:55 4891.394319     1.5e+06
iter:  53  03:11:57 5174.483264     1.2e+06
iter:  54  03:11:59 5421.934328     8.0e+05
iter:  55  03:12:02 5617.600402     3.8e+05
iter:  56  03:12:04 5658.429567     2.6e+04
iter:  57  03:12:06 5660.850042     2.1e+04
iter:  58  03:12:08 5662.233151     1.8e+04
iter:  59  03:12:10 5663.741887     1.7e+04
iter:  60  03:12:12 5665.716097     1.5e+04
iter:  61  03:12:15 5666.523242     1.4e+04
iter:  62  03:12:17 5667.729589     1.4e+04
iter:  63  03:12:19 5670.081804     1.2e+04
iter:  64  03:12:21 5675.219238     1.0e+04
iter:  65  03:12:23 5679.596056     1.0e+04
iter:  66  03:12:25 5685.765157     1.3e+04
iter:  67  03:12:27 5690.241986     2.0e+04
iter:  68  03:12:30 5692.898300     2.7e+04
iter:  69  03:12:32 5695.117899     2.8e+04
iter:  70  03:12:34 5700.679313     3.0e+04
iter:  71  03:12:36 5707.564086     2.4e+04
iter:  72  03:12:38 5708.240584     2.2e+04
iter:  73  03:12:41 5710.340377     1.8e+04
iter:  74  03:12:43 5714.283262     1.4e+04
iter:  75  03:12:45 5719.116455     9.6e+03
iter:  76  03:12:47 5723.193925     1.1e+04
iter:  77  03:12:49 5722.799030     9.4e+03
iter:  78  03:12:52 5723.134068     9.2e+03
iter:  79  03:12:54 5725.790087     9.3e+03
iter:  80  03:12:56 5728.673957     1.0e+04
iter:  81  03:12:59 5733.330785     1.3e+04
iter:  82  03:13:01 5739.154591     1.7e+04
iter:  83  03:13:03 5748.376065     2.2e+04
iter:  84  03:13:06 5757.791946     2.8e+04
iter:  85  03:13:08 5767.644787     3.3e+04
iter:  86  03:13:11 5777.769312     3.7e+04
iter:  87  03:13:13 5788.690873     4.0e+04
iter:  88  03:13:15 5799.596874     4.3e+04
iter:  89  03:13:17 5811.955724     4.2e+04
iter:  90  03:13:19 5823.453070     4.2e+04
iter:  91  03:13:22 5837.441307     3.8e+04
iter:  92  03:13:24 5849.163778     3.5e+04
iter:  93  03:13:26 5862.391075     3.0e+04
iter:  94  03:13:28 5875.198113     2.5e+04
iter:  95  03:13:30 5884.939665     1.3e+04
iter:  96  03:13:32 5888.077561     1.2e+04
iter:  97  03:13:34 5892.092000     1.2e+04
iter:  98  03:13:37 5895.992107     1.2e+04
iter:  99  03:13:39 5897.998312     1.2e+04
iter: 100  03:13:41 5899.141647     1.1e+04
iter: 101  03:13:43 5901.351947     1.1e+04
iter: 102  03:13:45 5903.667364     1.0e+04
iter: 103  03:13:47 5904.781685     9.9e+03
iter: 104  03:13:50 5907.690820     9.2e+03
iter: 105  03:13:52 5910.017642     9.0e+03
iter: 106  03:13:54 5911.041280     8.7e+03
iter: 107  03:13:56 5914.216612     8.5e+03
iter: 108  03:13:58 5916.308974     8.5e+03
iter: 109  03:14:00 5925.710844     9.4e+03
iter: 110  03:14:03 5929.234915     9.4e+03
iter: 111  03:14:05 5931.144371     9.0e+03
iter: 112  03:14:07 5937.204600     9.0e+03
iter: 113  03:14:09 5946.953495     8.6e+03
iter: 114  03:14:11 5948.842718     8.3e+03
iter: 115  03:14:13 5951.965414     7.9e+03
iter: 116  03:14:16 5955.802648     7.7e+03
iter: 117  03:14:18 5962.630419     7.2e+03
iter: 118  03:14:20 5970.938846     7.3e+03
iter: 119  03:14:22 5971.336446     6.8e+03
iter: 120  03:14:24 5971.842055     6.4e+03
iter: 121  03:14:26 5975.006620     5.8e+03
iter: 122  03:14:28 5978.351722     5.3e+03
iter: 123  03:14:31 5982.838178     5.4e+03
iter: 124  03:14:33 5982.247774     5.1e+03
iter: 125  03:14:35 5982.579785     4.9e+03
iter: 126  03:14:37 5985.408780     4.7e+03
iter: 127  03:14:39 5989.981103     4.5e+03
iter: 128  03:14:41 5993.670064     4.4e+03
iter: 129  03:14:44 6001.013346     4.2e+03
iter: 130  03:14:47 6006.804224     4.1e+03
iter: 131  03:14:49 6012.370051     4.0e+03
iter: 132  03:14:51 6013.603040     3.7e+03
iter: 133  03:14:53 6014.204466     3.4e+03
iter: 134  03:14:55 6014.911422     3.1e+03
iter: 135  03:14:58 6015.424705     3.0e+03
iter: 136  03:15:00 6015.594005     2.8e+03
iter: 137  03:15:02 6015.976841     2.7e+03
iter: 138  03:15:04 6016.310512     2.7e+03
iter: 139  03:15:06 6016.646000     2.6e+03
iter: 140  03:15:09 6017.675208     2.6e+03
iter: 141  03:15:11 6017.887237     2.6e+03
iter: 142  03:15:13 6018.250375     2.5e+03
iter: 143  03:15:15 6019.470963     2.5e+03
iter: 144  03:15:17 6021.521302     2.6e+03
iter: 145  03:15:19 6024.441718     2.7e+03
iter: 146  03:15:21 6026.609579     2.8e+03
iter: 147  03:15:24 6030.324363     2.9e+03
iter: 148  03:15:26 6034.521089     2.7e+03
iter: 149  03:15:28 6035.353149     2.6e+03
iter: 150  03:15:30 6035.428177     2.4e+03
iter: 151  03:15:32 6035.957545     2.3e+03
iter: 152  03:15:35 6037.205281     2.1e+03
iter: 153  03:15:37 6038.701682     2.0e+03
iter: 154  03:15:39 6038.883541     1.9e+03
iter: 155  03:15:41 6039.209201     1.9e+03
iter: 156  03:15:43 6040.482109     1.8e+03
iter: 157  03:15:45 6042.239656     1.7e+03
iter: 158  03:15:48 6042.569962     1.7e+03
iter: 159  03:15:50 6043.090719     1.6e+03
iter: 160  03:15:52 6044.254546     1.6e+03
iter: 161  03:15:54 6045.747705     1.6e+03
iter: 162  03:15:56 6048.885005     1.8e+03
iter: 163  03:15:58 6048.813310     1.6e+03
iter: 164  03:16:01 6048.988554     1.6e+03
iter: 165  03:16:03 6050.537367     1.4e+03
iter: 166  03:16:05 6052.261226     1.3e+03
iter: 167  03:16:07 6055.751176     1.2e+03
iter: 168  03:16:09 6055.776050     1.1e+03
iter: 169  03:16:11 6056.067124     9.8e+02
iter: 170  03:16:14 6057.439713     8.7e+02
iter: 171  03:16:16 6059.055090     7.8e+02
iter: 172  03:16:19 6059.915979     7.8e+02
iter: 173  03:16:21 6059.876876     7.4e+02
iter: 174  03:16:23 6060.297402     6.8e+02
iter: 175  03:16:25 6060.666451     6.9e+02
iter: 176  03:16:28 6060.907832     7.9e+02
iter: 177  03:16:30 6060.884695     4.7e+03
iter: 178  03:16:33 6060.708786     5.3e+03
iter: 179  03:16:35 6061.129326     4.3e+03
iter: 180  03:16:37 6061.517851     7.5e+02
iter: 181  03:16:39 6061.684777     6.7e+02
iter: 182  03:16:42 6061.900585     4.7e+02
iter: 183  03:16:44 6062.083735     4.2e+02
iter: 184  03:16:47 6062.191102     3.6e+02
iter: 185  03:16:49 6062.409417     2.3e+02
iter: 186  03:16:51 6062.490157     2.0e+02
iter: 187  03:16:54 6062.461679     1.9e+02
iter: 188  03:16:56 6062.467554     1.8e+02
iter: 189  03:16:59 6062.517059     1.5e+02
iter: 190  03:17:01 6062.559232     1.3e+02
iter: 191  03:17:03 6062.631024     1.2e+02
iter: 192  03:17:05 6062.660067     1.1e+02
iter: 193  03:17:08 6062.703719     9.4e+01
iter: 194  03:17:10 6062.751539     9.1e+01
iter: 195  03:17:13 6062.771420     9.1e+01
iter: 196  03:17:15 6062.788984     8.7e+01
iter: 197  03:17:17 6062.809842     8.9e+01
iter: 198  03:17:19 6062.837340     1.0e+02
iter: 199  03:17:22 6062.840489     1.0e+02
iter: 200  03:17:24 6062.847715     9.8e+01
iter: 201  03:17:26 6062.865269     9.9e+01
iter: 202  03:17:28 6062.891527     1.0e+02
iter: 203  03:17:30 6062.942960     1.2e+02
iter: 204  03:17:33 6062.973921     1.3e+02
iter: 205  03:17:35 6063.016854     1.2e+02
iter: 206  03:17:37 6063.101350     1.2e+02
iter: 207  03:17:39 6063.195685     1.7e+02
iter: 208  03:17:41 6063.187413     1.3e+02
iter: 209  03:17:43 6063.197685     1.1e+02
iter: 210  03:17:46 6063.243923     9.9e+01
iter: 211  03:17:48 6063.308249     8.9e+01
iter: 212  03:17:50 6063.415325     1.2e+02
iter: 213  03:17:52 6063.416487     9.5e+01
iter: 214  03:17:54 6063.425671     8.3e+01
iter: 215  03:17:56 6063.472116     7.3e+01
iter: 216  03:17:59 6063.524980     7.5e+01
iter: 217  03:18:01 6063.550712     8.6e+01
iter: 218  03:18:03 6063.562466     8.3e+01
iter: 219  03:18:05 6063.585942     8.8e+01
iter: 220  03:18:07 6063.617434     1.0e+02
iter: 221  03:18:09 6063.622896     9.6e+01
iter: 222  03:18:11 6063.637191     9.5e+01
iter: 223  03:18:14 6063.654571     9.9e+01
iter: 224  03:18:16 6063.700252     1.1e+02
iter: 225  03:18:18 6063.754773     1.3e+02
iter: 226  03:18:20 6063.796330     1.3e+02
iter: 227  03:18:22 6063.865936     1.3e+02
iter: 228  03:18:24 6063.984806     1.3e+02
iter: 229  03:18:27 6064.049257     1.4e+02
iter: 230  03:18:29 6064.074781     1.3e+02
iter: 231  03:18:31 6064.104820     1.3e+02
iter: 232  03:18:33 6064.200243     1.1e+02
iter: 233  03:18:35 6064.280074     1.2e+02
iter: 234  03:18:37 6064.290691     1.1e+02
iter: 235  03:18:40 6064.306755     1.0e+02
iter: 236  03:18:42 6064.376529     9.5e+01
iter: 237  03:18:44 6064.468209     1.0e+02
iter: 238  03:18:46 6064.461869     9.2e+01
iter: 239  03:18:48 6064.478894     8.6e+01
iter: 240  03:18:51 6064.540547     8.3e+01
iter: 241  03:18:53 6064.611723     8.6e+01
iter: 242  03:18:56 6064.756819     1.1e+02
iter: 243  03:18:58 6064.768819     1.1e+02
iter: 244  03:19:00 6064.784661     1.0e+02
iter: 245  03:19:03 6064.852822     1.0e+02
iter: 246  03:19:05 6064.921552     1.0e+02
iter: 247  03:19:07 6065.044041     1.4e+02
iter: 248  03:19:09 6065.040364     1.1e+02
iter: 249  03:19:11 6065.048740     1.0e+02
iter: 250  03:19:14 6065.104082     9.2e+01
iter: 251  03:19:16 6065.176691     8.8e+01
iter: 252  03:19:18 6065.269587     1.1e+02
iter: 253  03:19:20 6065.280422     1.0e+02
iter: 254  03:19:22 6065.314987     9.1e+01
iter: 255  03:19:25 6065.382204     9.1e+01
iter: 256  03:19:27 6065.557829     1.3e+02
iter: 257  03:19:29 6065.550083     1.1e+02
iter: 258  03:19:31 6065.567998     1.0e+02
iter: 259  03:19:33 6065.641735     1.1e+02
iter: 260  03:19:35 6065.718144     1.1e+02
iter: 261  03:19:38 6065.843096     1.3e+02
iter: 262  03:19:40 6065.851020     1.2e+02
iter: 263  03:19:42 6065.867269     1.1e+02
iter: 264  03:19:44 6065.921280     1.1e+02
iter: 265  03:19:46 6066.018296     1.0e+02
iter: 266  03:19:48 6066.059603     1.1e+02
iter: 267  03:19:51 6066.085260     1.0e+02
iter: 268  03:19:53 6066.141113     1.0e+02
iter: 269  03:19:55 6066.244442     1.2e+02
iter: 270  03:19:57 6066.276194     1.2e+02
iter: 271  03:19:59 6066.317504     1.1e+02
iter: 272  03:20:01 6066.376769     1.2e+02
iter: 273  03:20:04 6066.485669     1.2e+02
iter: 274  03:20:06 6066.649023     1.6e+02
iter: 275  03:20:08 6066.689437     1.5e+02
iter: 276  03:20:10 6066.718127     1.3e+02
iter: 277  03:20:12 6066.871422     1.1e+02
iter: 278  03:20:14 6067.016304     1.2e+02
iter: 279  03:20:16 6066.994886     1.1e+02
iter: 280  03:20:19 6067.011999     1.0e+02
iter: 281  03:20:21 6067.102060     9.6e+01
iter: 282  03:20:23 6067.161839     9.2e+01
iter: 283  03:20:25 6067.301536     9.8e+01
iter: 284  03:20:27 6067.292860     9.1e+01
iter: 285  03:20:29 6067.296194     8.5e+01
iter: 286  03:20:32 6067.345104     7.7e+01
iter: 287  03:20:34 6067.403831     7.0e+01
iter: 288  03:20:36 6067.483162     6.9e+01
iter: 289  03:20:38 6067.543074     6.3e+01
iter: 290  03:20:40 6067.651814     6.5e+01
iter: 291  03:20:42 6067.667190     5.5e+01
iter: 292  03:20:45 6067.671371     4.9e+01
iter: 293  03:20:47 6067.684642     4.4e+01
iter: 294  03:20:49 6067.700741     3.8e+01
iter: 295  03:20:51 6067.710485     3.7e+01
iter: 296  03:20:53 6067.715498     3.7e+01
iter: 297  03:20:55 6067.721502     3.6e+01
iter: 298  03:20:58 6067.740796     3.5e+01
iter: 299  03:21:00 6067.767506     3.8e+01
iter: 300  03:21:02 6067.771989     3.6e+01
iter: 301  03:21:05 6067.785344     3.4e+01
iter: 302  03:21:07 6067.812669     3.6e+01
iter: 303  03:21:09 6067.855805     4.0e+01
iter: 304  03:21:11 6067.924849     7.0e+01
iter: 305  03:21:14 6067.926453     5.7e+01
iter: 306  03:21:16 6067.931851     5.0e+01
iter: 307  03:21:18 6067.964410     4.5e+01
iter: 308  03:21:20 6067.998153     4.5e+01
iter: 309  03:21:22 6068.033690     5.6e+01
iter: 310  03:21:24 6068.042603     5.0e+01
iter: 311  03:21:27 6068.070412     4.5e+01
iter: 312  03:21:29 6068.099371     4.0e+01
iter: 313  03:21:31 6068.127781     4.1e+01
iter: 314  03:21:33 6068.142073     4.1e+01
iter: 315  03:21:35 6068.153863     3.9e+01
iter: 316  03:21:37 6068.183904     3.7e+01
iter: 317  03:21:39 6068.200075     4.1e+01
iter: 318  03:21:42 6068.195342     3.5e+01
iter: 319  03:21:44 6068.199113     3.2e+01
iter: 320  03:21:46 6068.215153     3.0e+01
iter: 321  03:21:48 6068.254208     3.3e+01
iter: 322  03:21:50 6068.274916     3.5e+01
iter: 323  03:21:53 6068.342149     4.5e+01
iter: 324  03:21:55 6068.373660     5.3e+01
iter: 325  03:21:57 6068.433202     6.7e+01
iter: 326  03:21:59 6068.420027     6.0e+01
iter: 327  03:22:01 6068.423062     5.7e+01
iter: 328  03:22:03 6068.442763     4.8e+01
iter: 329  03:22:05 6068.457179     4.3e+01
iter: 330  03:22:08 6068.489382     4.0e+01
iter: 331  03:22:10 6068.517605     4.0e+01
iter: 332  03:22:12 6068.539881     4.5e+01
iter: 333  03:22:14 6068.553153     4.5e+01

Unoccupied orbitals did not converge after 333 iterations

Converged after 93 iterations.

Dipole moment: (0.003496, 0.000063, 0.391606) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.740895)
   1 H  ( 0.000000,  0.000000, -0.001821)
   2 H  ( 0.000000,  0.000000, -0.001822)

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

Kinetic:        +11.319560
Potential:      -10.434025
External:        +0.000000
XC:              -8.335582
Entropy (-ST):   +0.000000
Local:           +0.287676
SIC:             +2.494292
--------------------------
Free energy:     -4.668079
Extrapolated:    -4.668079

Spin contamination: 0.010145 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -37.93518    1.00000    -39.59047    1.00000
    1    -24.88546    1.00000    -25.91583    1.00000
    2    -21.57053    1.00000    -22.91356    1.00000
    3   3033.13391    0.00000    -22.16057    1.00000
    4   3033.38297    0.00000     -5.16207    1.00000
    5   3034.91058    0.00000   3032.24838    0.00000
    6   3035.59832    0.00000   3032.91685    0.00000
    7   3035.84989    0.00000   3033.90643    0.00000
    8   3036.10823    0.00000   3035.69428    0.00000
    9   3036.34632    0.00000   3035.81870    0.00000
   10   3037.52255    0.00000   3036.29656    0.00000
   11   3037.77335    0.00000   3037.10350    0.00000
   12   3037.89291    0.00000   3037.28245    0.00000
   13   3038.72435    0.00000   3038.31134    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    -28.65266    1.00000    2    -29.45803    1.00000
    1    -28.65261    1.00000    0    -29.45795    1.00000
    2    -27.08591    1.00000    3    -25.74794    1.00000
   11   3035.11846    0.00000    1    -25.45616    1.00000
    7   3035.17801    0.00000    4     -5.62241    1.00000
   13   3035.36890    0.00000   10   3033.43470    0.00000
    9   3036.01769    0.00000    7   3034.92665    0.00000
    3   3036.10598    0.00000   13   3035.15187    0.00000
   12   3036.14944    0.00000   11   3035.81215    0.00000
    8   3036.41389    0.00000    6   3035.93108    0.00000
    5   3036.41680    0.00000    5   3035.98972    0.00000
    4   3036.52498    0.00000   12   3036.05520    0.00000
   10   3036.67479    0.00000    9   3036.13034    0.00000
    6   3037.27446    0.00000    8   3036.14681    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.239524 -11.530509  -0.290985    1.000  1.000
band:   1   11.239529 -11.530516  -0.290986    1.000  1.000
band:   2   11.675005 -12.093608  -0.418603    1.000  1.000
---------------------------------------------------------
Total       34.154058 -35.154633  -1.000575


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.431958 -11.714248  -0.282290    1.000  1.000
band:   1   10.849041 -11.157962  -0.308921    1.000  1.000
band:   2   11.431940 -11.714226  -0.282287    1.000  1.000
band:   3   11.802946 -12.114365  -0.311419    1.000  1.000
band:   4    3.346652  -3.655453  -0.308801    1.000  1.000
---------------------------------------------------------
Total       48.862537 -50.356254  -1.493718


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.259     0.259   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.141     0.004   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:                                0.137     0.137   0.0% |
 Hartree integrate/restrict:                 0.142     0.142   0.0% |
 Poisson:                                    0.664     0.045   0.0% |
  Communicate from 1D:                       0.091     0.091   0.0% |
  Communicate from 2D:                       0.108     0.108   0.0% |
  Communicate to 1D:                         0.093     0.093   0.0% |
  Communicate to 2D:                         0.106     0.106   0.0% |
  FFT 1D:                                    0.075     0.075   0.0% |
  FFT 2D:                                    0.145     0.145   0.0% |
 XC 3D grid:                                 2.186     2.186   0.0% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.005     0.005   0.0% |
SCF-cycle:                               33251.266     8.076   0.0% |
 Apply hamiltonian:                          0.330     0.330   0.0% |
 Direct Minimisation step:               32975.408    93.485   0.3% |
  Get Search Direction:                    762.003   762.003   2.3% ||
  Gradient unoccupied orbitals:            185.989    71.506   0.2% |
   Apply hamiltonian:                       78.718    78.718   0.2% |
   Orthonormalize:                          35.764     0.138   0.0% |
    calc_s_matrix:                           7.842     7.842   0.0% |
    inverse-cholesky:                        3.525     3.525   0.0% |
    projections:                             0.066     0.066   0.0% |
    rotate_psi_s:                           24.193    24.193   0.1% |
  Inner loop:                            31922.047   618.356   1.9% ||
   Density:                                  4.149     0.001   0.0% |
    Atomic density matrices:                 0.859     0.859   0.0% |
    Mix:                                     2.619     2.619   0.0% |
    Multipole moments:                       0.085     0.085   0.0% |
    Pseudo density:                          0.585     0.585   0.0% |
     Symmetrize density:                     0.001     0.001   0.0% |
   Energy and gradients:                 21191.658   277.457   0.8% |
    KS e/g grid calculations:             2147.939   115.801   0.3% |
     Apply hamiltonian:                   2032.138  2032.138   6.1% |-|
    SIC e/g grid calculations:           18513.837   224.276   0.7% |
     Get Pseudo Potential:               15497.606 15497.606  46.5% |------------------|
     PAW:                                 2791.956  2791.956   8.4% |--|
    Unitary gradients:                     252.425   252.425   0.8% |
   Hamiltonian:                             52.121     0.058   0.0% |
    Atomic:                                  0.006     0.006   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.008     0.008   0.0% |
    Communicate:                             1.787     1.787   0.0% |
    Hartree integrate/restrict:              1.848     1.848   0.0% |
    New Kinetic Energy:                      3.725     3.725   0.0% |
    Poisson:                                 7.954     0.388   0.0% |
     Communicate from 1D:                    1.247     1.247   0.0% |
     Communicate from 2D:                    1.380     1.380   0.0% |
     Communicate to 1D:                      1.211     1.211   0.0% |
     Communicate to 2D:                      1.397     1.397   0.0% |
     FFT 1D:                                 0.609     0.609   0.0% |
     FFT 2D:                                 1.721     1.721   0.0% |
    XC 3D grid:                             36.537    36.537   0.1% |
    vbar:                                    0.199     0.199   0.0% |
   Unitary matrix:                           2.459     2.459   0.0% |
   Update Kohn-Sham energy:              10053.301     0.251   0.0% |
    Density:                               647.473     0.163   0.0% |
     Atomic density matrices:              110.314   110.314   0.3% |
     Mix:                                  422.901   422.901   1.3% ||
     Multipole moments:                      8.074     8.074   0.0% |
     Pseudo density:                       106.021   105.893   0.3% |
      Symmetrize density:                    0.128     0.128   0.0% |
    Hamiltonian:                          9405.577    12.584   0.0% |
     Atomic:                                 1.271     1.250   0.0% |
      XC Correction:                         0.022     0.022   0.0% |
     Calculate atomic Hamiltonians:          1.553     1.553   0.0% |
     Communicate:                          323.899   323.899   1.0% |
     Hartree integrate/restrict:           322.517   322.517   1.0% |
     New Kinetic Energy:                   614.154   614.154   1.8% ||
     Poisson:                             1485.594    72.010   0.2% |
      Communicate from 1D:                 235.590   235.590   0.7% |
      Communicate from 2D:                 227.311   227.311   0.7% |
      Communicate to 1D:                   233.401   233.401   0.7% |
      Communicate to 2D:                   259.743   259.743   0.8% |
      FFT 1D:                              141.154   141.154   0.4% |
      FFT 2D:                              316.384   316.384   0.9% |
     XC 3D grid:                          6605.607  6605.607  19.8% |-------|
     vbar:                                  38.398    38.398   0.1% |
   projections:                              0.002     0.002   0.0% |
  Orthonormalize:                           11.885     0.042   0.0% |
   calc_s_matrix:                            2.354     2.354   0.0% |
   inverse-cholesky:                         2.629     2.629   0.0% |
   projections:                              0.019     0.019   0.0% |
   rotate_psi_s:                             6.841     6.841   0.0% |
 Initial Localization:                     257.159     5.428   0.0% |
  Inner loop:                              251.731     1.457   0.0% |
   Energy and gradients:                   250.267     0.340   0.0% |
    SIC e/g grid calculations:             248.225     0.876   0.0% |
     Get Pseudo Potential:                 221.989   221.989   0.7% |
     PAW:                                   25.361    25.361   0.1% |
    Unitary gradients:                       1.702     1.702   0.0% |
   Unitary matrix:                           0.007     0.007   0.0% |
 Inner loop:                                 7.758     0.818   0.0% |
  Energy and gradients:                      5.235     0.048   0.0% |
   KS e/g grid calculations:                 0.282     0.019   0.0% |
    Apply hamiltonian:                       0.262     0.262   0.0% |
   SIC e/g grid calculations:                4.857     0.081   0.0% |
    Get Pseudo Potential:                    3.859     3.859   0.0% |
    PAW:                                     0.918     0.918   0.0% |
   Unitary gradients:                        0.048     0.048   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.704     0.000   0.0% |
   Density:                                  0.105     0.000   0.0% |
    Atomic density matrices:                 0.021     0.021   0.0% |
    Mix:                                     0.065     0.065   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.019     0.019   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.599     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:                             0.055     0.055   0.0% |
    Hartree integrate/restrict:              0.062     0.062   0.0% |
    New Kinetic Energy:                      0.097     0.097   0.0% |
    Poisson:                                 0.248     0.011   0.0% |
     Communicate from 1D:                    0.036     0.036   0.0% |
     Communicate from 2D:                    0.038     0.038   0.0% |
     Communicate to 1D:                      0.035     0.035   0.0% |
     Communicate to 2D:                      0.044     0.044   0.0% |
     FFT 1D:                                 0.028     0.028   0.0% |
     FFT 2D:                                 0.057     0.057   0.0% |
    XC 3D grid:                              1.124     1.124   0.0% |
    vbar:                                    0.009     0.009   0.0% |
 Orthonormalize:                             0.223     0.000   0.0% |
  Orthonormalize:                            0.223     0.000   0.0% |
   calc_s_matrix:                            0.029     0.029   0.0% |
   inverse-cholesky:                         0.083     0.083   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.109     0.109   0.0% |
 SIC e/g grid calculations:                  2.312     0.080   0.0% |
  Get Pseudo Potential:                      1.752     1.752   0.0% |
  PAW:                                       0.480     0.480   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      62.103    62.103   0.2% |
-------------------------------------------------------------------
Total:                                             33316.773 100.0%

Memory usage: 3.18 GiB
Date: Fri Aug 18 03:22:28 2023
