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

User:   aes38@compute-78
Date:   Thu Aug 17 18:06:31 2023
Arch:   x86_64
Pid:    478228
CWD:    /users/home/aes38/Rydberg/new/water/complex/FDsic/thirdext
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/thirdext/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: 325.37 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: 393.96 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  18:07:48    0.000000     5.158292     5.158292      2.4e+01      1.9e+00
iter:   2  18:07:50    0.000000     4.524195     4.524195      1.2e+01      1.4e+00
iter:   3  18:07:53    0.000000     3.372362     3.372362      6.1e+00      1.4e+00
iter:   4  18:07:55    0.000000     3.080032     3.080032      4.2e+00      5.8e-01
iter:   5  18:07:57    0.000000     3.043461     3.043461      1.5e+00      6.7e-01
iter:   6  18:08:00    0.000000     3.009128     3.009128      1.4e+00      4.1e-01
iter:   7  18:08:02    0.000000     2.986655     2.986655      9.4e-01      1.4e-01
iter:   8  18:08:04    0.000000     2.978614     2.978614      4.6e-01      1.0e-01
iter:   9  18:08:07    0.000000     2.974251     2.974251      2.0e-01      8.1e-02
iter:  10  18:08:09    0.000000     2.972851     2.972851      2.2e-01      9.7e-02
iter:  11  18:08:11    0.000000     2.971101     2.971101      1.2e-01      4.1e-02
iter:  12  18:08:14    0.000000     2.970127     2.970127      8.0e-02      2.8e-02
iter:  13  18:08:16    0.000000     2.969015     2.969015      1.1e-01      4.6e-02
iter:  14  18:08:18    0.000000     2.966749     2.966749      4.3e-01      8.3e-02
iter:  15  18:08:23    0.000000     2.964828     2.964828      3.1e-01      1.0e-01
iter:  16  18:08:25    0.000000     2.963318     2.963318      2.0e-01      5.2e-02
iter:  17  18:08:28    0.000000     2.962609     2.962609      1.2e-01      5.3e-02
iter:  18  18:08:30    0.000000     2.961922     2.961922      1.2e-01      3.0e-02
iter:  19  18:08:32    0.000000     2.961608     2.961608      6.2e-02      1.8e-02
iter:  20  18:08:35    0.000000     2.961408     2.961408      2.0e-02      6.5e-03
iter:  21  18:08:37    0.000000     2.961388     2.961388      3.8e-02      1.3e-02
iter:  22  18:08:39    0.000000     2.961374     2.961374      2.4e-02      7.9e-03
iter:  23  18:08:42    0.000000     2.961367     2.961367      7.2e-03      1.5e-03
iter:  24  18:08:44    0.000000     2.961366     2.961366      5.2e-03      1.1e-03
iter:  25  18:08:46    0.000000     2.961365     2.961365      2.5e-03      9.6e-04
iter:  26  18:08:49    0.000000     2.961363     2.961363      4.4e-03      1.7e-03
iter:  27  18:08:51    0.000000     2.961362     2.961362      4.5e-03      2.8e-03
iter:  28  18:08:53    0.000000     2.961360     2.961360      3.1e-03      1.7e-03
iter:  29  18:08:55    0.000000     2.961359     2.961359      3.8e-03      1.4e-03
iter:  30  18:08:58    0.000000     2.961358     2.961358      1.7e-03      6.2e-04
iter:  31  18:09:00    0.000000     2.961358     2.961358      2.3e-03      8.2e-04
iter:  32  18:09:02    0.000000     2.961357     2.961357      3.5e-03      1.1e-03
iter:  33  18:09:05    0.000000     2.961357     2.961357      7.3e-04      1.9e-04
INNER LOOP FINISHED.

Total number of e/g calls:34
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 18:12:29    -2.098126  +0.09  -4.50c   -2.0000
iter:   2 18:14:09    -2.163408  -0.76  -4.34c   -2.0000
iter:   3 18:15:27    -2.167295  -0.20  -3.37    -2.0000
iter:   4 18:17:03    -2.114547  +1.31  -4.60c   -2.0000
iter:   5 18:18:33    -2.167170  +0.27  -4.19c   -2.0000
iter:   6 18:21:17    -2.172715  -0.61  -4.57c   -2.0000
iter:   7 18:22:36    -2.174278  -1.29  -4.64c   -2.0000
iter:   8 18:24:42    -2.174168c -0.71  -5.30c   -2.0000
iter:   9 18:26:16    -2.162717  +0.64  -4.50c   -2.0000
iter:  10 18:27:29    -2.174791  -1.16  -4.68c   -2.0000
iter:  11 18:28:01    -2.175089  -2.54  -4.94c   -2.0000
iter:  12 18:29:18    -2.175092c -1.42  -4.97c   -2.0000
iter:  13 18:30:28    -2.174802c -0.80  -5.10c   -2.0000
iter:  14 18:31:44    -2.175195c -1.70  -4.97c   -2.0000
iter:  15 18:32:44    -2.175333c -2.67  -3.71    -2.0000
iter:  16 18:33:56    -2.174957c -0.81  -5.02c   -2.0000
iter:  17 18:34:45    -2.175152c -1.07  -4.92c   -2.0000
iter:  18 18:35:31    -2.175408c -2.45  -2.97    -2.0000
iter:  19 18:35:47    -2.175421c -2.75  -4.60c   -2.0000
iter:  20 18:36:28    -2.175407c -2.00  -4.57c   -2.0000
iter:  21 18:37:00    -2.175396c -1.80  -3.94    -2.0000
iter:  22 18:37:36    -2.175432c -2.63  -4.99c   -2.0000
iter:  23 18:37:48    -2.175439c -3.48  -4.68c   -2.0000
iter:  24 18:37:59    -2.175441c -3.86  -4.48c   -2.0000
iter:  25 18:38:16    -2.175440c -3.14  -4.85c   -2.0000
iter:  26 18:38:32    -2.175427c -2.28  -4.54c   -2.0000
iter:  27 18:38:54    -2.175442c -4.11  -5.17c   -2.0000
iter:  28 18:39:06    -2.175442c -4.71  -5.10c   -2.0000
iter:  29 18:39:19    -2.175442c -3.80  -4.76c   -2.0000
iter:  30 18:39:31    -2.175441c -3.17  -4.92c   -2.0000
iter:  31 18:39:43    -2.175442c -4.67  -5.16c   -2.0000
iter:  32 18:39:54    -2.175442c -5.06  -5.11c   -2.0000
iter:  33 18:40:06    -2.175443c -4.53  -5.05c   -2.0000
iter:  34 18:40:18    -2.175442c -3.37  -5.01c   -2.0000
iter:  35 18:40:29    -2.175443c -4.95  -5.48c   -2.0000
iter:  36 18:40:41    -2.175443c -6.13  -5.69c   -2.0000
iter:  37 18:40:53    -2.175443c -4.61  -5.14c   -2.0000
iter:  38 18:41:11    -2.175443c -4.35  -4.51c   -2.0000
iter:  39 18:41:22    -2.175443c -4.77  -5.20c   -2.0000
iter:  40 18:41:34    -2.175443c -5.24  -5.22c   -2.0000
iter:  41 18:41:45    -2.175443c -5.16  -5.28c   -2.0000
iter:  42 18:41:57    -2.175443c -4.75  -5.31c   -2.0000
iter:  43 18:42:09    -2.175443c -4.63  -5.27c   -2.0000
iter:  44 18:42:20    -2.175443c -5.50  -5.36c   -2.0000
iter:  45 18:42:32    -2.175443c -4.80  -5.09c   -2.0000
iter:  46 18:42:44    -2.175443c -3.86  -5.04c   -2.0000
iter:  47 18:42:55    -2.175443c -4.82  -5.72c   -2.0000
iter:  48 18:43:06    -2.175443c -5.37  -5.55c   -2.0000
iter:  49 18:43:19    -2.175443c -4.82  -5.35c   -2.0000
iter:  50 18:43:30    -2.175443c -3.58  -4.83c   -2.0000
iter:  51 18:44:11    -2.175443c -3.68  -5.38c   -2.0000
iter:  52 18:44:34    -2.175443c -3.76  -5.26c   -2.0000
iter:  53 18:44:46    -2.175444c -4.13  -5.17c   -2.0000
iter:  54 18:44:58    -2.175444c -4.90  -4.92c   -2.0000
iter:  55 18:45:11    -2.175444c -4.74  -5.42c   -2.0000
iter:  56 18:45:22    -2.175444c -4.85  -5.49c   -2.0000
iter:  57 18:45:33    -2.175444c -4.47  -5.23c   -2.0000
iter:  58 18:46:15    -2.175445c -5.73  -5.08c   -2.0000
iter:  59 18:46:28    -2.175445c -3.98  -4.93c   -2.0000
iter:  60 18:46:40    -2.175445c -4.81  -5.46c   -2.0000
iter:  61 18:47:02    -2.175445c -5.03  -5.27c   -2.0000
iter:  62 18:47:15    -2.175445c -4.89  -5.04c   -2.0000
iter:  63 18:47:26    -2.175445c -4.31  -5.38c   -2.0000
iter:  64 18:47:37    -2.175445c -5.54  -5.58c   -2.0000
iter:  65 18:47:49    -2.175445c -5.46  -5.53c   -2.0000
iter:  66 18:48:21    -2.175445c -4.33  -5.04c   -2.0000
iter:  67 18:48:32    -2.175445c -4.50  -5.20c   -2.0000
iter:  68 18:48:48    -2.175445c -4.56  -4.47c   -2.0000
iter:  69 18:49:00    -2.175445c -4.29  -5.05c   -2.0000
iter:  70 18:49:31    -2.175445c -4.32  -4.39c   -2.0000
iter:  71 18:49:43    -2.175445c -5.16  -4.95c   -2.0000
iter:  72 18:50:14    -2.175445c -4.02  -4.68c   -2.0000
iter:  73 18:50:35    -2.175444c -3.39  -6.00c   -2.0000
iter:  74 18:50:47    -2.175445c -5.10  -5.12c   -2.0000
iter:  75 18:50:59    -2.175445c -5.48  -5.54c   -2.0000
iter:  76 18:51:16    -2.175445c -5.33  -4.40c   -2.0000
iter:  77 18:51:28    -2.175445c -3.94  -4.92c   -2.0000
iter:  78 18:52:03    -2.175445c -4.90  -4.95c   -2.0000
iter:  79 18:52:16    -2.175445c -4.18  -4.67c   -2.0000
iter:  80 18:52:59    -2.175442c -3.18  -4.50c   -2.0000
iter:  81 18:53:30    -2.175445c -3.66  -2.29    -2.0000
iter:  82 18:53:42    -2.175445c -3.70  -5.02c   -2.0000
iter:  83 18:53:54    -2.175445c -5.63  -5.73c   -2.0000
iter:  84 18:54:06    -2.175445c -6.67  -5.83c   -2.0000
iter:  85 18:54:18    -2.175445c -4.77  -5.12c   -2.0000
iter:  86 18:54:51    -2.175446c -4.43  -5.44c   -2.0000
iter:  87 18:55:04    -2.175446c -5.53  -5.08c   -2.0000
iter:  88 18:55:28    -2.175445c -4.91  -5.18c   -2.0000
iter:  89 18:55:42    -2.175445c -4.13  -5.00c   -2.0000
iter:  90 18:56:16    -2.175446c -4.84  -5.05c   -2.0000
iter:  91 18:56:28    -2.175446c -5.28  -5.08c   -2.0000
iter:  92 18:56:48    -2.175445c -4.50  -5.37c   -2.0000
iter:  93 18:56:55    -2.175445c -4.84  -5.10c   -2.0000
iter:  94 18:57:05    -2.175446c -5.40  -4.41c   -2.0000
iter:  95 18:57:12    -2.175446c -5.19  -4.97c   -2.0000
iter:  96 18:57:35    -2.175444c -3.54  -4.66c   -2.0000
iter:  97 18:57:53    -2.175444c -3.50  -4.77c   -2.0000
iter:  98 18:58:00    -2.175445c -4.74  -4.90c   -2.0000
iter:  99 18:58:07    -2.175446c -5.16  -5.30c   -2.0000
iter: 100 18:58:31    -2.175446c -4.51  -4.79c   -2.0000
iter: 101 18:58:50    -2.175446c -4.21  -5.46c   -2.0000
iter: 102 18:59:08    -2.175443c -3.10  -5.16c   -2.0000
iter: 103 18:59:15    -2.175446c -4.72  -5.45c   -2.0000
iter: 104 18:59:25    -2.175445c -5.99  -4.39c   -2.0000
iter: 105 18:59:32    -2.175446c -5.76  -5.30c   -2.0000
iter: 106 18:59:52    -2.175446c -4.45  -4.78c   -2.0000
iter: 107 19:00:05    -2.175445c -3.76  -5.22c   -2.0000
iter: 108 19:00:12    -2.175446c -4.63  -5.37c   -2.0000
iter: 109 19:00:19    -2.175446c -6.79  -6.10c   -2.0000
iter: 110 19:00:26    -2.175446c -5.69  -6.40c   -2.0000
iter: 111 19:00:33    -2.175446c -5.03  -5.85c   -2.0000
iter: 112 19:00:40    -2.175446c -5.22  -5.69c   -2.0000
iter: 113 19:00:47    -2.175446c -4.82  -5.43c   -2.0000
iter: 114 19:00:54    -2.175446c -5.26  -5.47c   -2.0000
iter: 115 19:01:04    -2.175445c -4.81  -4.53c   -2.0000
iter: 116 19:01:11    -2.175446c -5.83  -5.30c   -2.0000
iter: 117 19:01:21    -2.175446c -4.55  -4.46c   -2.0000
iter: 118 19:01:28    -2.175446c -4.52  -5.16c   -2.0000
iter: 119 19:01:35    -2.175446c -5.39  -4.98c   -2.0000
iter: 120 19:01:51    -2.175446c -5.33  -2.79    -2.0000
iter: 121 19:01:59    -2.175446c -5.17  -5.23c   -2.0000
iter: 122 19:02:12    -2.175446c -4.88  -5.14c   -2.0000
iter: 123 19:02:19    -2.175446c -5.35  -5.14c   -2.0000
iter: 124 19:02:29    -2.175446c -5.55  -4.60c   -2.0000
iter: 125 19:02:36    -2.175446c -6.05  -5.24c   -2.0000
iter: 126 19:02:43    -2.175446c -4.26  -4.82c   -2.0000
iter: 127 19:02:58    -2.175446c -4.97  -5.03c   -2.0000
iter: 128 19:03:05    -2.175445c -3.74  -4.96c   -2.0000
iter: 129 19:03:15    -2.175446c -5.09  -4.43c   -2.0000
iter: 130 19:03:22    -2.175446c -4.89  -5.29c   -2.0000
iter: 131 19:03:29    -2.175446c -5.32  -5.28c   -2.0000
iter: 132 19:03:37    -2.175446c -5.15  -5.21c   -2.0000
iter: 133 19:03:56    -2.175446c -4.24  -4.51c   -2.0000
iter: 134 19:04:09    -2.175445c -4.03  -5.28c   -2.0000
iter: 135 19:04:16    -2.175446c -4.36  -5.26c   -2.0000
iter: 136 19:04:23    -2.175446c -5.51  -6.01c   -2.0000
iter: 137 19:04:30    -2.175446c -5.60  -5.44c   -2.0000
iter: 138 19:04:37    -2.175446c -4.88  -5.16c   -2.0000
iter: 139 19:05:02    -2.175445c -4.48  -3.58    -2.0000
iter: 140 19:05:09    -2.175446c -5.35  -5.04c   -2.0000
iter: 141 19:05:24    -2.175446c -4.91  -4.86c   -2.0000
iter: 142 19:05:37    -2.175446c -4.28  -4.87c   -2.0000
iter: 143 19:05:48    -2.175445c -3.41  -4.49c   -2.0000
iter: 144 19:05:56    -2.175446c -5.66  -5.68c   -2.0000
iter: 145 19:06:08    -2.175446c -5.14  -5.01c   -2.0000
iter: 146 19:06:15    -2.175446c -5.23  -5.16c   -2.0000
iter: 147 19:06:28    -2.175446c -4.55  -4.96c   -2.0000
iter: 148 19:06:35    -2.175446c -4.49  -5.12c   -2.0000
iter: 149 19:06:48    -2.175446c -5.71  -5.13c   -2.0000
iter: 150 19:06:56    -2.175446c -5.64  -5.25c   -2.0000
iter: 151 19:07:08    -2.175446c -4.23  -5.08c   -2.0000
iter: 152 19:07:15    -2.175446c -5.16  -5.30c   -2.0000
iter: 153 19:07:28    -2.175446c -5.45  -5.03c   -2.0000
iter: 154 19:07:35    -2.175446c -6.25  -5.35c   -2.0000
iter: 155 19:07:42    -2.175446c -4.87  -5.27c   -2.0000
iter: 156 19:07:49    -2.175446c -4.69  -5.26c   -2.0000
iter: 157 19:07:56    -2.175446c -5.83  -6.02c   -2.0000
iter: 158 19:08:12    -2.175446c -4.80  -4.99c   -2.0000
iter: 159 19:08:25    -2.175446c -4.55  -4.92c   -2.0000
iter: 160 19:08:32    -2.175446c -4.98  -5.45c   -2.0000
iter: 161 19:08:39    -2.175446c -6.06  -5.75c   -2.0000
iter: 162 19:08:46    -2.175446c -7.36  -6.11c   -2.0000
iter: 163 19:08:53    -2.175446c -6.72  -5.82c   -2.0000
iter: 164 19:09:01    -2.175446c -4.70  -5.57c   -2.0000
iter: 165 19:09:08    -2.175446c -5.35  -5.87c   -2.0000
iter: 166 19:09:15    -2.175446c -5.27  -5.33c   -2.0000
iter: 167 19:09:28    -2.175445c -4.29  -4.76c   -2.0000
iter: 168 19:09:35    -2.175446c -4.71  -5.11c   -2.0000
iter: 169 19:09:50    -2.175445c -4.15  -4.77c   -2.0000
iter: 170 19:10:03    -2.175446c -4.35  -4.72c   -2.0000
iter: 171 19:10:16    -2.175446c -5.09  -4.98c   -2.0000
iter: 172 19:10:23    -2.175446c -5.99  -5.37c   -2.0000
iter: 173 19:10:36    -2.175446c -5.27  -4.75c   -2.0000
iter: 174 19:10:43    -2.175446c -5.45  -5.13c   -2.0000
iter: 175 19:10:55    -2.175445c -4.20  -4.63c   -2.0000
iter: 176 19:11:03    -2.175446c -5.00  -5.14c   -2.0000
iter: 177 19:11:16    -2.175446c -6.36  -5.09c   -2.0000
iter: 178 19:11:23    -2.175446c -5.64  -5.40c   -2.0000
iter: 179 19:11:35    -2.175446c -5.49  -4.92c   -2.0000
iter: 180 19:11:48    -2.175446c -5.24  -5.04c   -2.0000
iter: 181 19:11:55    -2.175446c -4.73  -5.54c   -2.0000
iter: 182 19:12:02    -2.175446c -5.48  -6.00c   -2.0000
iter: 183 19:12:09    -2.175446c -5.46  -5.42c   -2.0000
iter: 184 19:12:23    -2.175446c -4.59  -4.89c   -2.0000
iter: 185 19:12:30    -2.175446c -5.08  -5.25c   -2.0000
iter: 186 19:12:43    -2.175446c -4.63  -4.72c   -2.0000
iter: 187 19:12:50    -2.175446c -5.14  -5.45c   -2.0000
iter: 188 19:12:57    -2.175446c -5.84  -5.28c   -2.0000
iter: 189 19:13:04    -2.175446c -5.05  -5.79c   -2.0000
iter: 190 19:13:11    -2.175446c -4.85  -5.80c   -2.0000
iter: 191 19:13:18    -2.175446c -5.77  -6.24c   -2.0000
iter: 192 19:13:25    -2.175446c -5.15  -5.88c   -2.0000
iter: 193 19:13:38    -2.175445c -4.06  -5.11c   -2.0000
iter: 194 19:13:45    -2.175446c -4.79  -5.71c   -2.0000
iter: 195 19:13:52    -2.175446c -4.45  -5.29c   -2.0000
iter: 196 19:14:05    -2.175445c -4.16  -5.20c   -2.0000
iter: 197 19:14:12    -2.175446c -5.10  -5.39c   -2.0000
iter: 198 19:14:25    -2.175445c -4.39  -4.90c   -2.0000
iter: 199 19:14:32    -2.175446c -5.48  -5.19c   -2.0000
iter: 200 19:14:49    -2.175445c -4.24  -5.60c   -2.0000
iter: 201 19:15:02    -2.175446c -4.43  -5.00c   -2.0000
iter: 202 19:15:09    -2.175446c -4.87  -5.60c   -2.0000
iter: 203 19:15:19    -2.175446c -5.15  -4.82c   -2.0000
iter: 204 19:15:26    -2.175446c -5.90  -5.88c   -2.0000
iter: 205 19:15:33    -2.175446c -5.24  -5.60c   -2.0000
iter: 206 19:15:40    -2.175446c -4.77  -5.51c   -2.0000
iter: 207 19:15:53    -2.175446c -5.11  -5.48c   -2.0000
iter: 208 19:16:00    -2.175446c -4.91  -5.57c   -2.0000
iter: 209 19:16:13    -2.175446c -6.14  -5.32c   -2.0000
iter: 210 19:16:20    -2.175446c -4.60  -5.38c   -2.0000
iter: 211 19:16:33    -2.175445c -3.84  -5.30c   -2.0000
iter: 212 19:16:45    -2.175446c -6.20  -5.35c   -2.0000
iter: 213 19:16:52    -2.175446c -5.75  -6.08c   -2.0000
iter: 214 19:16:59    -2.175446c -5.70  -5.97c   -2.0000
iter: 215 19:17:07    -2.175446c -6.06  -6.28c   -2.0000
iter: 216 19:17:14    -2.175446c -6.23  -6.50c   -2.0000
iter: 217 19:17:21    -2.175446c -6.17  -6.15c   -2.0000
iter: 218 19:17:28    -2.175446c -5.58  -6.21c   -2.0000
iter: 219 19:17:35    -2.175446c -5.79  -6.41c   -2.0000
iter: 220 19:17:53    -2.175446c -4.38  -5.73c   -2.0000
iter: 221 19:18:00    -2.175446c -5.68  -5.19c   -2.0000
iter: 222 19:18:30    -2.175445c -3.50  -4.31c   -2.0000
iter: 223 19:18:54    -2.175446c -5.38  -4.44c   -2.0000
iter: 224 19:19:01    -2.175446c -4.88  -5.13c   -2.0000
iter: 225 19:19:29    -2.175445c -4.59  -5.10c   -2.0000
iter: 226 19:19:49    -2.175446c -6.03  -4.38c   -2.0000
iter: 227 19:19:56    -2.175446c -4.90  -5.35c   -2.0000
iter: 228 19:20:03    -2.175446c -5.85  -5.19c   -2.0000
iter: 229 19:20:30    -2.175444c -3.38  -4.51c   -2.0000
iter: 230 19:20:53    -2.175446c -5.79  -5.03c   -2.0000
iter: 231 19:21:00    -2.175445c -4.05  -5.18c   -2.0000
iter: 232 19:21:18    -2.175446c -4.78  -5.30c   -2.0000
iter: 233 19:21:31    -2.175445c -4.07  -5.16c   -2.0000
iter: 234 19:21:38    -2.175446c -6.33  -5.71c   -2.0000
iter: 235 19:21:51    -2.175446c -4.29  -5.08c   -2.0000
iter: 236 19:21:58    -2.175446c -5.52  -5.33c   -2.0000
iter: 237 19:22:22    -2.175443c -3.08  -3.38    -2.0000
iter: 238 19:22:41    -2.175446c -5.65  -4.91c   -2.0000
iter: 239 19:22:48    -2.175446c -5.41  -5.29c   -2.0000
iter: 240 19:23:07    -2.175446c -5.33  -5.20c   -2.0000
iter: 241 19:23:20    -2.175446c -4.50  -4.91c   -2.0000
iter: 242 19:23:27    -2.175445c -3.64  -5.62c   -2.0000
iter: 243 19:23:34    -2.175446c -5.31  -5.69c   -2.0000
iter: 244 19:23:46    -2.175446c -5.25  -4.89c   -2.0000
iter: 245 19:23:59    -2.175446c -6.22  -4.91c   -2.0000
iter: 246 19:24:06    -2.175446c -6.42  -5.80c   -2.0000
iter: 247 19:24:13    -2.175446c -5.39  -5.75c   -2.0000
iter: 248 19:24:20    -2.175446c -5.98  -5.82c   -2.0000
iter: 249 19:24:33    -2.175446c -5.57  -5.13c   -2.0000
iter: 250 19:24:40    -2.175446c -6.21  -5.79c   -2.0000
iter: 251 19:24:53    -2.175446c -4.68  -4.99c   -2.0000
iter: 252 19:25:00    -2.175446c -4.99  -5.75c   -2.0000
iter: 253 19:25:07    -2.175446c -5.66  -5.76c   -2.0000
iter: 254 19:25:14    -2.175446c -6.09  -6.05c   -2.0000
iter: 255 19:25:21    -2.175446c -5.56  -6.29c   -2.0000
iter: 256 19:25:28    -2.175446c -6.70  -6.47c   -2.0000
iter: 257 19:25:35    -2.175446c -6.41  -6.20c   -2.0000
iter: 258 19:25:42    -2.175446c -5.51  -5.89c   -2.0000
iter: 259 19:25:55    -2.175446c -4.46  -4.98c   -2.0000
iter: 260 19:26:08    -2.175446c -5.43  -5.18c   -2.0000
iter: 261 19:26:21    -2.175446c -5.77  -4.88c   -2.0000
iter: 262 19:26:28    -2.175446c -4.93  -5.41c   -2.0000
iter: 263 19:26:49    -2.175445c -4.26  -4.60c   -2.0000
iter: 264 19:27:05    -2.175446c -4.69  -5.09c   -2.0000
iter: 265 19:27:12    -2.175445c -3.90  -5.47c   -2.0000
iter: 266 19:27:26    -2.175446c -4.46  -4.83c   -2.0000
iter: 267 19:27:33    -2.175446c -4.42  -5.57c   -2.0000
iter: 268 19:27:40    -2.175446c -5.27  -5.90c   -2.0000
iter: 269 19:27:47    -2.175446c -6.31  -5.42c   -2.0000
iter: 270 19:28:00    -2.175446c -5.40  -4.91c   -2.0000
iter: 271 19:28:07    -2.175446c -5.71  -5.43c   -2.0000
iter: 272 19:28:20    -2.175446c -4.51  -4.68c   -2.0000
iter: 273 19:28:27    -2.175446c -5.18  -5.34c   -2.0000
iter: 274 19:28:40    -2.175446c -6.25  -4.72c   -2.0000
iter: 275 19:28:47    -2.175446c -7.12  -5.50c   -2.0000
iter: 276 19:28:59    -2.175446c -5.09  -4.85c   -2.0000
iter: 277 19:29:06    -2.175446c -6.25  -5.70c   -2.0000
iter: 278 19:29:19    -2.175446c -5.95  -4.84c   -2.0000
iter: 279 19:29:27    -2.175446c -7.55c -5.62c   -2.0000

Occupied states converged after 831 KS and 1169 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  19:29:28  -17.082752     3.9e+01
iter:   2  19:29:30  -17.097769     6.4e+02
iter:   3  19:29:31  -15.512459     2.5e-01
iter:   4  19:29:32  -17.032057     9.2e+02
iter:   5  19:29:34  -17.263893     2.7e+02
iter:   6  19:29:35  -17.353193     2.6e+00
iter:   7  19:29:37  -17.331469     6.3e+01
iter:   8  19:29:38  -17.322759     7.5e+01
iter:   9  19:29:40  -16.944738     1.1e+03
iter:  10  19:29:41  -17.325570     3.8e+01
iter:  11  19:29:42  -17.339995     1.6e+00
iter:  12  19:29:44  -17.334500     1.8e+01
iter:  13  19:29:45  -17.338156     3.4e+00
iter:  14  19:29:47  -17.301609     9.8e+01
iter:  15  19:29:48  -17.333279     7.2e+00
iter:  16  19:29:50  -17.335195     2.1e+00
iter:  17  19:29:51  -17.334415     2.4e+00
iter:  18  19:29:52  -17.330754     1.0e+01
iter:  19  19:29:54  -17.333266     1.8e+00
iter:  20  19:29:55  -17.333091     4.7e-01
iter:  21  19:29:57  -17.332546     1.3e+00
iter:  22  19:29:58  -17.328191     1.2e+01
iter:  23  19:30:00  -17.332375     6.6e-01
iter:  24  19:30:01  -17.332522     6.9e-01
iter:  25  19:30:03  -17.332451     1.3e+00
iter:  26  19:30:04  -17.325946     2.1e+01
iter:  27  19:30:05  -17.332490     9.8e-01
iter:  28  19:30:07  -17.332704     7.1e-02
iter:  29  19:30:08  -17.332279     9.3e-01
iter:  30  19:30:10  -17.332093     1.1e+00
iter:  31  19:30:12  -17.330376     5.8e+00
iter:  32  19:30:13  -17.332345     1.1e-01
iter:  33  19:30:14  -17.332398     5.6e-02
iter:  34  19:30:16  -17.332286     5.1e-01
iter:  35  19:30:17  -17.332249     5.7e-01
iter:  36  19:30:19  -17.328246     1.2e+01
iter:  37  19:30:20  -17.332251     1.3e-01
iter:  38  19:30:22  -17.332259     1.4e-02
iter:  39  19:30:23  -17.332075     6.0e-02
iter:  40  19:30:24  -17.331916     2.0e-01
iter:  41  19:30:26  -17.331710     1.9e-01
iter:  42  19:30:27  -17.331792     1.0e-02
iter:  43  19:30:29  -17.331810     5.2e-02
iter:  44  19:30:30  -17.331831     1.2e-01
iter:  45  19:30:32  -17.331880     1.4e-01
iter:  46  19:30:33  -17.331930     4.4e-03
iter:  47  19:30:34  -17.331940     1.7e-02
iter:  48  19:30:36  -17.331950     1.7e-02
iter:  49  19:30:37  -17.331814     4.0e-01
iter:  50  19:30:39  -17.331945     8.1e-03
iter:  51  19:30:40  -17.331935     3.8e-03
iter:  52  19:30:42  -17.331907     1.8e-02
iter:  53  19:30:43  -17.331804     2.3e-01
iter:  54  19:30:44  -17.331874     1.3e-02
iter:  55  19:30:46  -17.331876     2.1e-03
iter:  56  19:30:47  -17.331870     9.7e-03
iter:  57  19:30:49  -17.331867     2.2e-02
iter:  58  19:30:50  -17.331864     5.1e-02
iter:  59  19:30:52  -17.331882     8.7e-04
iter:  60  19:30:53  -17.331884     1.5e-03
iter:  61  19:30:54  -17.331889     5.5e-03
iter:  62  19:30:56  -17.331885     2.8e-02
iter:  63  19:30:57  -17.331896     3.8e-03
iter:  64  19:30:59  -17.331896     4.7e-04

Unoccupied orbitals converged after 64 iterations

Converged after 279 iterations.

Dipole moment: (-0.000060, -0.000008, 0.104450) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.708720)
   1 H  ( 0.000000,  0.000000,  0.013697)
   2 H  ( 0.000000,  0.000000,  0.013696)

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

Kinetic:         +5.615954
Potential:       -4.342602
External:        +0.000000
XC:              -6.251547
Entropy (-ST):   +0.000000
Local:           +0.312307
SIC:             +2.490442
--------------------------
Free energy:     -2.175446
Extrapolated:    -2.175446

Spin contamination: 0.039316 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -41.05282    1.00000    -42.24627    1.00000
    1    -28.15196    1.00000    -28.50865    1.00000
    2    -23.84222    1.00000    -25.36957    1.00000
    3    -13.28523    0.00000    -24.44367    1.00000
    4     -3.66037    0.00000     -2.78931    1.00000
    5     -1.72014    0.00000     -4.33773    0.00000
    6      0.03583    0.00000     -2.31302    0.00000
    7      0.45937    0.00000     -1.19159    0.00000
    8      0.46943    0.00000     -0.91984    0.00000
    9      0.69352    0.00000     -0.45047    0.00000
   10      0.71873    0.00000     -0.33956    0.00000
   11      0.72523    0.00000     -0.23131    0.00000
   12      0.85300    0.00000     -0.16793    0.00000
   13      0.85373    0.00000      0.00297    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    -33.40478    1.00000    3    -31.99544    1.00000
    2    -33.40477    1.00000    0    -31.99540    1.00000
    1    -26.23746    1.00000    1    -28.45030    1.00000
    3    -13.25531    0.00000    2    -28.01633    1.00000
    4     -3.29219    0.00000    5     -4.07659    0.00000
    5     -1.43586    0.00000    4     -2.89999    1.00000
    8      0.19000    0.00000    6     -2.25769    0.00000
    6      0.19408    0.00000    7     -0.96979    0.00000
    7      0.43048    0.00000   12     -0.69343    0.00000
   13      0.55461    0.00000   13     -0.69308    0.00000
   10      0.60871    0.00000    8     -0.39597    0.00000
   12      0.65118    0.00000    9     -0.36493    0.00000
   11      0.72070    0.00000   11     -0.30105    0.00000
    9      0.77671    0.00000   10     -0.19595    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.835829 -12.121155  -0.285326    1.000  1.000
band:   1   11.496684 -11.945199  -0.448514    1.000  1.000
band:   2   11.835829 -12.121155  -0.285326    1.000  1.000
---------------------------------------------------------
Total       35.168343 -36.187509  -1.019166


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.456033 -11.726073  -0.270040    1.000  1.000
band:   1   10.617910 -10.914858  -0.296948    1.000  1.000
band:   2   11.995290 -12.314900  -0.319610    1.000  1.000
band:   3   11.456025 -11.726065  -0.270040    1.000  1.000
band:   4    2.054239  -2.368877  -0.314638    1.000  1.000
---------------------------------------------------------
Total       47.579498 -49.050774  -1.471276


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.079     0.079   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.745     0.006   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:                                0.058     0.058   0.0% |
 Hartree integrate/restrict:                 0.061     0.061   0.0% |
 Poisson:                                    0.309     0.019   0.0% |
  Communicate from 1D:                       0.044     0.044   0.0% |
  Communicate from 2D:                       0.039     0.039   0.0% |
  Communicate to 1D:                         0.046     0.046   0.0% |
  Communicate to 2D:                         0.053     0.053   0.0% |
  FFT 1D:                                    0.038     0.038   0.0% |
  FFT 2D:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 1.301     1.301   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.004     0.004   0.0% |
SCF-cycle:                                5003.607     2.401   0.0% |
 Apply hamiltonian:                          0.147     0.147   0.0% |
 Direct Minimisation step:                4911.879   130.351   2.6% ||
  Get Search Direction:                    640.043   640.043  12.6% |----|
  Gradient unoccupied orbitals:             21.715     9.879   0.2% |
   Apply hamiltonian:                        6.795     6.795   0.1% |
   Orthonormalize:                           5.041     0.015   0.0% |
    calc_s_matrix:                           0.923     0.923   0.0% |
    inverse-cholesky:                        0.229     0.229   0.0% |
    projections:                             0.007     0.007   0.0% |
    rotate_psi_s:                            3.867     3.867   0.1% |
  Inner loop:                             4093.754   278.488   5.5% |-|
   Density:                                  0.232     0.000   0.0% |
    Atomic density matrices:                 0.060     0.060   0.0% |
    Mix:                                     0.107     0.107   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.065     0.065   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  2510.210    46.885   0.9% |
    KS e/g grid calculations:              214.258    18.030   0.4% |
     Apply hamiltonian:                    196.228   196.228   3.9% |-|
    SIC e/g grid calculations:            2218.003    41.628   0.8% |
     Get Pseudo Potential:                1777.376  1777.376  35.0% |-------------|
     PAW:                                  398.999   398.999   7.9% |--|
    Unitary gradients:                      31.063    31.063   0.6% |
   Hamiltonian:                              3.398     0.005   0.0% |
    Atomic:                                  0.000     0.000   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.114     0.114   0.0% |
    Hartree integrate/restrict:              0.103     0.103   0.0% |
    New Kinetic Energy:                      0.175     0.175   0.0% |
    Poisson:                                 0.513     0.023   0.0% |
     Communicate from 1D:                    0.084     0.084   0.0% |
     Communicate from 2D:                    0.075     0.075   0.0% |
     Communicate to 1D:                      0.078     0.078   0.0% |
     Communicate to 2D:                      0.090     0.090   0.0% |
     FFT 1D:                                 0.049     0.049   0.0% |
     FFT 2D:                                 0.115     0.115   0.0% |
    XC 3D grid:                              2.472     2.472   0.0% |
    vbar:                                    0.014     0.014   0.0% |
   Unitary matrix:                           0.414     0.414   0.0% |
   Update Kohn-Sham energy:               1301.013     0.039   0.0% |
    Density:                                77.398     0.022   0.0% |
     Atomic density matrices:               13.093    13.093   0.3% |
     Mix:                                   47.902    47.902   0.9% |
     Multipole moments:                      0.432     0.432   0.0% |
     Pseudo density:                        15.950    15.929   0.3% |
      Symmetrize density:                    0.021     0.021   0.0% |
    Hamiltonian:                          1223.576     2.108   0.0% |
     Atomic:                                 0.221     0.218   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.250     0.250   0.0% |
     Communicate:                           39.487    39.487   0.8% |
     Hartree integrate/restrict:            44.193    44.193   0.9% |
     New Kinetic Energy:                    58.371    58.371   1.1% |
     Poisson:                              207.643     9.327   0.2% |
      Communicate from 1D:                  31.801    31.801   0.6% |
      Communicate from 2D:                  29.439    29.439   0.6% |
      Communicate to 1D:                    33.715    33.715   0.7% |
      Communicate to 2D:                    33.183    33.183   0.7% |
      FFT 1D:                               21.428    21.428   0.4% |
      FFT 2D:                               48.751    48.751   1.0% |
     XC 3D grid:                           865.591   865.591  17.0% |------|
     vbar:                                   5.712     5.712   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           26.016     0.087   0.0% |
   calc_s_matrix:                            4.997     4.997   0.1% |
   inverse-cholesky:                         2.035     2.035   0.0% |
   projections:                              0.042     0.042   0.0% |
   rotate_psi_s:                            18.855    18.855   0.4% |
 Initial Localization:                      82.876     3.449   0.1% |
  Inner loop:                               79.426     0.989   0.0% |
   Energy and gradients:                    78.429     0.385   0.0% |
    SIC e/g grid calculations:              77.663     1.353   0.0% |
     Get Pseudo Potential:                  59.923    59.923   1.2% |
     PAW:                                   16.387    16.387   0.3% |
    Unitary gradients:                       0.381     0.381   0.0% |
   Unitary matrix:                           0.007     0.007   0.0% |
 Inner loop:                                 4.807     0.688   0.0% |
  Energy and gradients:                      2.940     0.044   0.0% |
   KS e/g grid calculations:                 0.169     0.020   0.0% |
    Apply hamiltonian:                       0.150     0.150   0.0% |
   SIC e/g grid calculations:                2.695     0.058   0.0% |
    Get Pseudo Potential:                    2.169     2.169   0.0% |
    PAW:                                     0.468     0.468   0.0% |
   Unitary gradients:                        0.031     0.031   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.179     0.000   0.0% |
   Density:                                  0.079     0.000   0.0% |
    Atomic density matrices:                 0.012     0.012   0.0% |
    Mix:                                     0.048     0.048   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:                              1.099     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:                             0.032     0.032   0.0% |
    Hartree integrate/restrict:              0.040     0.040   0.0% |
    New Kinetic Energy:                      0.045     0.045   0.0% |
    Poisson:                                 0.184     0.010   0.0% |
     Communicate from 1D:                    0.027     0.027   0.0% |
     Communicate from 2D:                    0.023     0.023   0.0% |
     Communicate to 1D:                      0.025     0.025   0.0% |
     Communicate to 2D:                      0.037     0.037   0.0% |
     FFT 1D:                                 0.023     0.023   0.0% |
     FFT 2D:                                 0.039     0.039   0.0% |
    XC 3D grid:                              0.789     0.789   0.0% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.103     0.000   0.0% |
  Orthonormalize:                            0.103     0.000   0.0% |
   calc_s_matrix:                            0.020     0.020   0.0% |
   inverse-cholesky:                         0.012     0.012   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.070     0.070   0.0% |
 SIC e/g grid calculations:                  1.394     0.050   0.0% |
  Get Pseudo Potential:                      1.110     1.110   0.0% |
  PAW:                                       0.235     0.235   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      71.701    71.701   1.4% ||
-------------------------------------------------------------------
Total:                                              5077.135 100.0%

Memory usage: 1.73 GiB
Date: Thu Aug 17 19:31:08 2023
