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

User:   aes38@compute-88
Date:   Sat Aug 19 23:38:29 2023
Arch:   x86_64
Pid:    443897
CWD:    /users/home/aes38/Rydberg/new/water/complex/FDsic/fifthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/complex/fd/fifthext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: nao
  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: 330.59 MiB
  Calculator: 270.78 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: 197.71 MiB
      Arrays psit_nG: 186.07 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: 40
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: 522.66 MiB
  Calculator: 270.78 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: 197.71 MiB
      Arrays psit_nG: 186.07 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: 40
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  23:38:48    0.000000     5.405037     5.405037      1.1e+01      1.6e+00
iter:   2  23:38:49    0.000000     5.171600     5.171600      7.5e+00      1.2e+00
iter:   3  23:38:51    0.000000     4.043838     4.043838      1.3e+01      1.6e+00
iter:   4  23:38:52    0.000000     3.788002     3.788002      3.7e+00      1.9e+00
iter:   5  23:38:53    0.000000     3.462313     3.462313      1.9e+00      9.6e-01
iter:   6  23:38:55    0.000000     3.276152     3.276152      1.3e+01      5.9e-01
iter:   7  23:38:56    0.000000     3.184697     3.184697      2.2e+00      5.9e-01
iter:   8  23:38:59    0.000000     3.115631     3.115631      6.8e+00      5.3e-01
iter:   9  23:39:00    0.000000     3.077716     3.077716      3.1e+00      2.9e-01
iter:  10  23:39:01    0.000000     3.052603     3.052603      1.7e+00      1.6e-01
iter:  11  23:39:03    0.000000     3.033663     3.033663      2.4e+00      1.7e-01
iter:  12  23:39:06    0.000000     3.002687     3.002687      1.2e+00      2.8e-01
iter:  13  23:39:08    0.000000     2.989852     2.989852      1.1e+00      2.9e-01
iter:  14  23:39:10    0.000000     2.975732     2.975732      1.6e+00      1.1e-01
iter:  15  23:39:11    0.000000     2.970420     2.970420      3.1e+00      6.8e-02
iter:  16  23:39:12    0.000000     2.967482     2.967482      1.1e+00      8.0e-02
iter:  17  23:39:14    0.000000     2.963913     2.963913      4.1e-01      7.4e-02
iter:  18  23:39:16    0.000000     2.959226     2.959226      4.0e-01      7.4e-02
iter:  19  23:39:18    0.000000     2.956457     2.956457      4.4e-01      7.1e-02
iter:  20  23:39:19    0.000000     2.952674     2.952674      4.6e-01      7.3e-02
iter:  21  23:39:22    0.000000     2.947140     2.947140      3.7e-01      1.1e-01
iter:  22  23:39:23    0.000000     2.941111     2.941111      2.0e-01      1.1e-01
iter:  23  23:39:26    0.000000     2.935872     2.935872      1.6e-01      4.6e-02
iter:  24  23:39:27    0.000000     2.935196     2.935196      1.4e-01      7.2e-02
iter:  25  23:39:28    0.000000     2.934510     2.934510      1.4e-01      3.5e-02
iter:  26  23:39:30    0.000000     2.933957     2.933957      1.5e-01      2.5e-02
iter:  27  23:39:31    0.000000     2.933546     2.933546      1.3e-01      2.3e-02
iter:  28  23:39:32    0.000000     2.933015     2.933015      1.0e-01      2.7e-02
iter:  29  23:39:34    0.000000     2.932636     2.932636      6.7e-02      4.0e-02
iter:  30  23:39:35    0.000000     2.932383     2.932383      2.7e-02      1.2e-02
iter:  31  23:39:36    0.000000     2.932319     2.932319      2.7e-02      7.4e-03
iter:  32  23:39:38    0.000000     2.932296     2.932296      2.3e-02      5.8e-03
iter:  33  23:39:39    0.000000     2.932269     2.932269      2.2e-02      6.0e-03
iter:  34  23:39:40    0.000000     2.932262     2.932262      2.8e-02      1.5e-02
iter:  35  23:39:42    0.000000     2.932244     2.932244      2.2e-02      1.1e-02
iter:  36  23:39:43    0.000000     2.932221     2.932221      1.3e-02      7.0e-03
iter:  37  23:39:44    0.000000     2.932203     2.932203      7.9e-03      3.4e-03
iter:  38  23:39:46    0.000000     2.932196     2.932196      6.4e-03      2.3e-03
iter:  39  23:39:47    0.000000     2.932191     2.932191      7.1e-03      3.4e-03
iter:  40  23:39:48    0.000000     2.932182     2.932182      6.1e-03      2.8e-03
iter:  41  23:39:51    0.000000     2.932182     2.932182      4.0e-03      2.0e-03
iter:  42  23:39:55    0.000000     2.932180     2.932180      2.0e-03      4.3e-04
INNER LOOP FINISHED.

Total number of e/g calls:51
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 23:40:34    -2.188791  +0.09  -6.50c   -0.0000
iter:   2 23:41:02    -2.304710  -0.53  -6.20c   -0.0000
iter:   3 23:41:28    -2.322910  -0.10  -6.38c   -0.0000
iter:   4 23:41:54    -2.350279  -0.09  -6.05c   +0.0000
iter:   5 23:42:34    -2.418993  +1.32  -7.22c   +0.0000
iter:   6 23:43:08    -2.347565  +1.85  -7.19c   +0.0000
iter:   7 23:43:41    -2.231901  +1.89  -7.12c   +0.0000
iter:   8 23:44:12    -2.188045  +1.35  -6.98c   +0.0000
iter:   9 23:44:47    -2.598458  +1.68  -6.98c   +0.0000
iter:  10 23:45:24    -2.793641  +2.13  -7.02c   +0.0000
iter:  11 23:46:01    -2.214272  +2.69  -7.04c   +0.0000
iter:  12 23:46:40    -0.550735  +3.02  -7.12c   +0.0000
iter:  13 23:47:16    -3.668262  +2.63  -7.22c   -0.0000
iter:  14 23:47:46    -5.538545  +2.85  -5.83c   -0.0000
iter:  15 23:48:23    -9.419908  +2.15  -7.28c   -0.0000
iter:  16 23:48:58   -10.386919  +2.45  -7.27c   +0.0000
iter:  17 23:49:35    -9.855429  +2.79  -7.15c   +0.0000
iter:  18 23:50:05   -11.466210  +1.88  -7.31c   +0.0000
iter:  19 23:50:31   -11.691520  +1.27  -5.82c   +0.0000
iter:  20 23:50:55   -11.755574  +0.67  -5.82c   +0.0000
iter:  21 23:51:19   -11.709898  +1.36  -5.37c   +0.0000
iter:  22 23:51:38   -11.775319  -0.44  -5.54c   +0.0000
iter:  23 23:51:58   -11.776898  -1.00  -6.70c   +0.0000
iter:  24 23:52:25   -11.777414c -0.84  -6.69c   +0.0000
iter:  25 23:52:49   -11.773309  +0.21  -6.22c   +0.0000
iter:  26 23:53:05   -11.778031  -2.27  -6.44c   +0.0000
iter:  27 23:53:18   -11.778056  -3.45  -4.29c   +0.0000
iter:  28 23:53:36   -11.778052c -2.29  -5.77c   +0.0000
iter:  29 23:53:52   -11.778046c -2.09  -6.27c   +0.0000
iter:  30 23:54:08   -11.778067c -3.57  -6.76c   +0.0000
iter:  31 23:54:21   -11.778068c -4.74  -5.43c   +0.0000
iter:  32 23:54:37   -11.778068c -4.07  -6.16c   +0.0000
iter:  33 23:54:53   -11.778069c -4.64  -6.21c   -0.0000
iter:  34 23:55:09   -11.778068c -3.90  -6.88c   +0.0000
iter:  35 23:55:22   -11.778069c -5.59  -5.71c   +0.0000
iter:  36 23:55:38   -11.778069c -5.17  -6.54c   -0.0000
iter:  37 23:55:51   -11.778069c -5.91  -6.43c   -0.0000
iter:  38 23:56:08   -11.778069c -4.56  -6.97c   -0.0000
iter:  39 23:56:24   -11.778069c -5.83  -6.90c   -0.0000
iter:  40 23:56:41   -11.778069c -5.90  -7.00c   +0.0000
iter:  41 23:56:57   -11.778069c -5.35  -6.85c   +0.0000
iter:  42 23:57:13   -11.778069c -4.81  -6.67c   +0.0000
iter:  43 23:57:29   -11.778069c -4.37  -6.31c   +0.0000
iter:  44 23:57:45   -11.778069c -6.15  -6.86c   +0.0000
iter:  45 23:58:01   -11.778069c -5.11  -6.97c   +0.0000
iter:  46 23:58:18   -11.778069c -5.07  -6.53c   +0.0000
iter:  47 23:58:38   -11.778069c -4.09  -8.13c   +0.0000
iter:  48 23:58:55   -11.778069c -5.41  -6.75c   +0.0000
iter:  49 23:59:11   -11.778069c -5.63  -6.57c   +0.0000
iter:  50 23:59:27   -11.778069c -5.01  -6.81c   +0.0000
iter:  51 23:59:43   -11.778069c -4.72  -6.82c   +0.0000
iter:  52 23:59:59   -11.778069c -5.66  -7.48c   +0.0000
iter:  53 00:00:16   -11.778069c -6.15  -7.51c   +0.0000
iter:  54 00:00:32   -11.778069c -6.17  -6.92c   -0.0000
iter:  55 00:00:48   -11.778069c -6.14  -6.73c   -0.0000
iter:  56 00:01:08   -11.778069c -4.61  -8.44c   -0.0000
iter:  57 00:01:24   -11.778069c -5.97  -6.89c   -0.0000
iter:  58 00:01:43   -11.778069c -4.26  -8.10c   -0.0000
iter:  59 00:02:03   -11.778069c -5.11  -8.22c   -0.0000
iter:  60 00:02:19   -11.778069c -4.71  -6.82c   -0.0000
iter:  61 00:02:35   -11.778069c -5.71  -7.17c   -0.0000
iter:  62 00:02:51   -11.778069c -6.77  -7.70c   -0.0000
iter:  63 00:03:08   -11.778069c -5.97  -7.48c   -0.0000
iter:  64 00:03:24   -11.778069c -6.16  -7.88c   +0.0000
iter:  65 00:03:40   -11.778069c -4.69  -7.28c   +0.0000
iter:  66 00:03:56   -11.778069c -5.56  -7.26c   +0.0000
iter:  67 00:04:12   -11.778069c -5.57  -6.87c   +0.0000
iter:  68 00:04:34   -11.778066c -2.87  -7.46c   +0.0000
iter:  69 00:04:57   -11.778069c -4.00  -7.62c   +0.0000
iter:  70 00:05:13   -11.778069c -4.36  -7.41c   +0.0000
iter:  71 00:05:32   -11.778069c -5.94  -8.15c   +0.0000
iter:  72 00:05:54   -11.778069c -4.77  -7.59c   +0.0000
iter:  73 00:06:18   -11.778068c -4.39  -6.84c   +0.0000
iter:  74 00:06:45   -11.778068c -3.39  -6.51c   +0.0000
iter:  75 00:07:28   -11.777332c -0.86  -7.63c   +0.0000
iter:  76 00:08:11   -11.777880c -1.44  -7.22c   +0.0000
iter:  77 00:08:52   -11.775199c +0.02  -7.96c   +0.0000
iter:  78 00:09:27   -11.778049c -2.74  -5.69c   +0.0000
iter:  79 00:10:02   -11.778033c -2.73  -6.24c   +0.0000
iter:  80 00:10:59   -11.777145c -1.21  -7.69c   +0.0000
iter:  81 00:11:51   -11.777861c -1.29  -6.07c   +0.0000
iter:  82 00:12:33   -11.778012c -1.75  -8.10c   +0.0000
iter:  83 00:13:08   -11.778032c -2.56  -5.93c   +0.0000
iter:  84 00:13:46   -11.778034c -1.92  -5.87c   +0.0000
iter:  85 00:14:22   -11.778058c -4.25  -6.05c   +0.0000
iter:  86 00:14:50   -11.778062c -3.78  -6.62c   +0.0000
iter:  87 00:15:27   -11.777962c -1.52  -6.15c   +0.0000
iter:  88 00:16:09   -11.777485c -0.69  -7.84c   +0.0000
iter:  89 00:16:47   -11.777704c -1.71  -8.33c   +0.0000
iter:  90 00:17:24   -11.777259c -0.57  -5.94c   +0.0000
iter:  91 00:18:01   -11.777818c -1.06  -5.77c   +0.0000
iter:  92 00:18:53   -11.777227c -1.80  -7.45c   +0.0000
iter:  93 00:19:42   -11.777987c -1.68  -7.43c   +0.0000
iter:  94 00:20:26   -11.776865c -0.57  -7.20c   +0.0000
iter:  95 00:21:02   -11.777874c -2.01  -5.94c   +0.0000
iter:  96 00:21:45   -11.777446c -0.70  -7.33c   +0.0000
iter:  97 00:22:26   -11.777169c -1.05  -7.58c   +0.0000
iter:  98 00:23:08   -11.777962c -2.12  -7.70c   +0.0000
iter:  99 00:23:42   -11.777720c -0.94  -6.28c   +0.0000
iter: 100 00:24:11   -11.778020c -2.09  -6.94c   +0.0000
iter: 101 00:24:44   -11.778057c -2.88  -6.23c   +0.0000
iter: 102 00:25:14   -11.778063c -3.39  -6.80c   +0.0000
iter: 103 00:25:50   -11.778063c -3.37  -6.04c   +0.0000
iter: 104 00:26:28   -11.778046c -3.00  -6.06c   +0.0000
iter: 105 00:27:11   -11.777129c -1.38  -7.48c   +0.0000
iter: 106 00:27:51   -11.777528c -0.80  -7.94c   +0.0000
iter: 107 00:28:34   -11.777591c -0.75  -7.99c   +0.0000
iter: 108 00:29:08   -11.778062c -2.63  -6.48c   +0.0000
iter: 109 00:29:40   -11.778069c -3.96  -6.87c   +0.0000
iter: 110 00:30:09   -11.778070c -3.92  -6.83c   +0.0000
iter: 111 00:30:43   -11.778069c -3.33  -6.48c   +0.0000
iter: 112 00:31:12   -11.778068c -3.07  -6.83c   +0.0000
iter: 113 00:31:34   -11.778070c -4.33  -7.26c   +0.0000
iter: 114 00:31:57   -11.778055c -2.24  -6.91c   +0.0000
iter: 115 00:32:19   -11.778071c -4.70  -7.19c   +0.0000
iter: 116 00:32:43   -11.778071c -5.46  -7.70c   +0.0000
iter: 117 00:32:59   -11.778070c -3.78  -6.82c   +0.0000
iter: 118 00:33:15   -11.778071c -5.47  -6.56c   +0.0000
iter: 119 00:33:31   -11.778071c -6.15  -6.63c   +0.0000
iter: 120 00:33:53   -11.778071c -4.50  -8.03c   +0.0000
iter: 121 00:34:10   -11.778071c -5.39  -6.42c   +0.0000
iter: 122 00:34:26   -11.778071c -4.95  -6.74c   +0.0000
iter: 123 00:34:42   -11.778071c -4.87  -6.44c   +0.0000
iter: 124 00:34:58   -11.778071c -4.50  -6.53c   +0.0000
iter: 125 00:35:14   -11.778071c -4.99  -6.59c   +0.0000
iter: 126 00:35:31   -11.778071c -4.19  -6.55c   +0.0000
iter: 127 00:35:47   -11.778071c -5.60  -7.57c   +0.0000
iter: 128 00:36:03   -11.778071c -4.64  -6.60c   +0.0000
iter: 129 00:36:19   -11.778071c -5.91  -6.93c   +0.0000
iter: 130 00:36:40   -11.778070c -3.55  -8.06c   +0.0000
iter: 131 00:37:00   -11.778071c -5.91  -8.11c   +0.0000
iter: 132 00:37:16   -11.778071c -6.00  -6.86c   +0.0000
iter: 133 00:37:32   -11.778071c -6.42  -6.55c   +0.0000
iter: 134 00:37:53   -11.778071c -5.21  -8.07c   +0.0000
iter: 135 00:38:13   -11.778071c -5.96  -8.17c   +0.0000
iter: 136 00:38:29   -11.778071c -4.39  -7.86c   +0.0000
iter: 137 00:38:45   -11.778071c -7.14  -7.15c   +0.0000
iter: 138 00:39:01   -11.778071c -7.70c -7.02c   +0.0000

Occupied states converged after 372 KS and 1239 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  00:39:06 6009.475988     1.0e+04
iter:   2  00:39:12 6012.767780     1.2e+03
iter:   3  00:39:18 6012.839263     1.1e+03
iter:   4  00:39:24 6012.871719     1.1e+03
iter:   5  00:39:30 6013.131757     8.3e+02
iter:   6  00:39:36 6013.358711     7.1e+02
iter:   7  00:39:42 6013.311478     7.2e+02
iter:   8  00:39:48 6013.362439     6.9e+02
iter:   9  00:39:55 6013.735840     5.3e+02
iter:  10  00:40:01 6014.025889     5.0e+02
iter:  11  00:40:07 6014.492932     8.3e+02
iter:  12  00:40:13 6014.468439     7.3e+02
iter:  13  00:40:19 6014.496673     7.0e+02
iter:  14  00:40:25 6014.661872     7.1e+02
iter:  15  00:40:32 6014.831564     6.9e+02
iter:  16  00:40:38 6015.404904     7.0e+02
iter:  17  00:40:44 6016.172059     7.9e+02
iter:  18  00:40:50 6016.868211     1.0e+03
iter:  19  00:40:56 6017.560862     1.4e+03
iter:  20  00:41:02 6017.732417     1.3e+03
iter:  21  00:41:08 6017.971393     9.8e+02
iter:  22  00:41:15 6018.375139     8.1e+02
iter:  23  00:41:21 6018.605440     7.4e+02
iter:  24  00:41:27 6018.987800     7.3e+02
iter:  25  00:41:33 6019.338289     7.5e+02
iter:  26  00:41:39 6019.572111     7.2e+02
iter:  27  00:41:45 6019.834839     6.7e+02
iter:  28  00:41:51 6020.183728     5.3e+02
iter:  29  00:41:58 6020.552005     5.2e+02
iter:  30  00:42:04 6020.591632     4.7e+02
iter:  31  00:42:10 6020.662811     4.3e+02
iter:  32  00:42:16 6020.761959     3.9e+02
iter:  33  00:42:22 6020.999363     3.6e+02
iter:  34  00:42:28 6020.993940     3.4e+02
iter:  35  00:42:35 6021.014114     3.4e+02
iter:  36  00:42:41 6021.077780     3.3e+02
iter:  37  00:42:47 6021.156110     3.1e+02
iter:  38  00:42:53 6021.407203     3.1e+02
iter:  39  00:42:59 6021.500983     3.2e+02
iter:  40  00:43:05 6021.555245     3.1e+02
iter:  41  00:43:11 6021.759390     3.2e+02
iter:  42  00:43:18 6022.035501     3.3e+02
iter:  43  00:43:24 6022.162180     3.3e+02
iter:  44  00:43:30 6022.416948     3.4e+02
iter:  45  00:43:36 6022.631932     3.5e+02
iter:  46  00:43:42 6023.306069     4.2e+02
iter:  47  00:43:48 6023.851723     5.5e+02
iter:  48  00:43:55 6024.110011     5.8e+02
iter:  49  00:44:01 6024.427149     6.2e+02
iter:  50  00:44:07 6025.019205     6.4e+02
iter:  51  00:44:13 6025.752841     8.2e+02
iter:  52  00:44:19 6025.925042     8.0e+02
iter:  53  00:44:25 6026.028643     7.6e+02
iter:  54  00:44:31 6026.611307     7.4e+02
iter:  55  00:44:38 6027.442794     8.0e+02
iter:  56  00:44:44 6027.401361     7.5e+02
iter:  57  00:44:50 6027.567371     7.3e+02
iter:  58  00:44:56 6028.060942     7.3e+02
iter:  59  00:45:02 6028.640890     7.5e+02
iter:  60  00:45:08 6029.564030     7.5e+02
iter:  61  00:45:15 6030.413134     8.2e+02
iter:  62  00:45:21 6031.244891     8.4e+02
iter:  63  00:45:28 6032.040863     8.2e+02
iter:  64  00:45:34 6032.775247     8.0e+02
iter:  65  00:45:41 6033.446803     7.9e+02
iter:  66  00:45:47 6034.059952     7.6e+02
iter:  67  00:45:53 6034.605649     7.3e+02
iter:  68  00:45:59 6035.088691     6.9e+02
iter:  69  00:46:05 6035.505715     6.4e+02
iter:  70  00:46:11 6035.862727     5.8e+02
iter:  71  00:46:18 6036.140631     5.5e+02
iter:  72  00:46:24 6036.374673     5.0e+02
iter:  73  00:46:30 6036.523503     4.9e+02
iter:  74  00:46:36 6036.572093     4.5e+02
iter:  75  00:46:42 6036.648629     4.0e+02
iter:  76  00:46:48 6036.734372     3.4e+02
iter:  77  00:46:54 6036.824354     3.0e+02
iter:  78  00:47:01 6036.869375     2.7e+02
iter:  79  00:47:07 6036.901417     2.6e+02
iter:  80  00:47:13 6036.925630     2.4e+02
iter:  81  00:47:19 6036.973126     2.2e+02
iter:  82  00:47:25 6036.995985     2.2e+02
iter:  83  00:47:31 6037.010931     2.1e+02
iter:  84  00:47:38 6037.059320     2.1e+02
iter:  85  00:47:44 6037.138014     2.1e+02
iter:  86  00:47:50 6037.151018     2.0e+02
iter:  87  00:47:56 6037.211935     2.0e+02
iter:  88  00:48:02 6037.331422     2.0e+02
iter:  89  00:48:08 6037.527608     2.0e+02
iter:  90  00:48:14 6038.004967     2.8e+02
iter:  91  00:48:21 6037.949487     2.4e+02
iter:  92  00:48:27 6037.991093     2.3e+02
iter:  93  00:48:33 6038.282937     2.3e+02
iter:  94  00:48:39 6038.516059     2.6e+02
iter:  95  00:48:45 6038.847441     3.3e+02
iter:  96  00:48:51 6038.846695     3.1e+02
iter:  97  00:48:57 6038.871890     3.0e+02
iter:  98  00:49:04 6039.012806     3.0e+02
iter:  99  00:49:10 6039.153189     3.0e+02
iter: 100  00:49:16 6039.615573     3.5e+02
iter: 101  00:49:22 6039.637098     3.2e+02
iter: 102  00:49:28 6039.677160     3.0e+02
iter: 103  00:49:34 6039.932908     2.7e+02
iter: 104  00:49:41 6040.342698     2.5e+02
iter: 105  00:49:47 6040.796589     2.8e+02
iter: 106  00:49:53 6041.008569     2.7e+02
iter: 107  00:49:59 6041.461880     3.1e+02
iter: 108  00:50:05 6041.694246     2.9e+02
iter: 109  00:50:11 6041.731564     2.6e+02
iter: 110  00:50:17 6041.858020     2.4e+02
iter: 111  00:50:24 6041.927152     2.2e+02
iter: 112  00:50:30 6042.026706     2.1e+02
iter: 113  00:50:36 6042.289081     2.4e+02
iter: 114  00:50:42 6042.256764     2.1e+02
iter: 115  00:50:48 6042.275864     2.0e+02
iter: 116  00:50:54 6042.518375     1.8e+02
iter: 117  00:51:00 6042.833606     1.9e+02
iter: 118  00:51:07 6043.371829     3.1e+02
iter: 119  00:51:13 6043.409474     3.0e+02
iter: 120  00:51:20 6043.472524     2.8e+02
iter: 121  00:51:26 6043.772537     3.1e+02
iter: 122  00:51:32 6044.068689     3.6e+02
iter: 123  00:51:38 6044.513844     4.8e+02
iter: 124  00:51:44 6044.423766     4.1e+02
iter: 125  00:51:50 6044.450812     3.9e+02
iter: 126  00:51:57 6044.725863     3.5e+02
iter: 127  00:52:03 6045.021448     3.4e+02
iter: 128  00:52:09 6045.517001     2.6e+02
iter: 129  00:52:15 6045.953231     2.8e+02
iter: 130  00:52:21 6046.352389     3.2e+02
iter: 131  00:52:27 6046.685450     4.5e+02
iter: 132  00:52:33 6046.786768     4.1e+02
iter: 133  00:52:40 6046.924609     3.9e+02
iter: 134  00:52:46 6046.942591     3.5e+02
iter: 135  00:52:52 6046.922593     2.5e+02
iter: 136  00:52:58 6046.995722     2.0e+02
iter: 137  00:53:05 6046.953806     2.0e+02
iter: 138  00:53:11 6046.974996     1.9e+02
iter: 139  00:53:17 6047.141487     1.6e+02
iter: 140  00:53:23 6047.293188     1.6e+02
iter: 141  00:53:30 6047.755835     2.8e+02
iter: 142  00:53:36 6047.734143     2.6e+02
iter: 143  00:53:42 6047.761791     2.5e+02
iter: 144  00:53:48 6047.890340     2.8e+02
iter: 145  00:53:54 6047.985643     2.8e+02
iter: 146  00:54:00 6048.297440     3.1e+02
iter: 147  00:54:06 6048.382537     2.8e+02
iter: 148  00:54:13 6048.443572     2.3e+02
iter: 149  00:54:19 6048.596252     1.9e+02
iter: 150  00:54:25 6048.767630     2.1e+02
iter: 151  00:54:31 6048.787256     1.9e+02
iter: 152  00:54:37 6048.851961     1.8e+02
iter: 153  00:54:43 6048.931690     1.8e+02
iter: 154  00:54:50 6049.131234     1.9e+02
iter: 155  00:54:56 6049.213762     2.1e+02
iter: 156  00:55:02 6049.276441     2.1e+02
iter: 157  00:55:08 6049.399757     2.1e+02
iter: 158  00:55:14 6049.618950     2.1e+02
iter: 159  00:55:20 6049.818526     2.3e+02
iter: 160  00:55:26 6049.993907     2.4e+02
iter: 161  00:55:33 6050.234739     2.5e+02
iter: 162  00:55:39 6050.662961     3.0e+02
iter: 163  00:55:45 6050.603373     2.6e+02
iter: 164  00:55:51 6050.641680     2.4e+02
iter: 165  00:55:57 6050.799416     2.3e+02
iter: 166  00:56:03 6050.957639     2.3e+02
iter: 167  00:56:10 6051.270654     2.9e+02
iter: 168  00:56:16 6051.217828     2.5e+02
iter: 169  00:56:22 6051.226394     2.4e+02
iter: 170  00:56:28 6051.342449     1.5e+02
iter: 171  00:56:34 6051.496411     1.4e+02
iter: 172  00:56:40 6051.754407     1.6e+02
iter: 173  00:56:47 6052.032026     1.7e+02
iter: 174  00:56:53 6052.424551     1.9e+02
iter: 175  00:56:59 6052.599293     2.2e+02
iter: 176  00:57:05 6052.715930     2.2e+02
iter: 177  00:57:11 6052.917412     2.3e+02
iter: 178  00:57:17 6053.054364     1.9e+02
iter: 179  00:57:23 6053.062198     2.0e+02
iter: 180  00:57:30 6053.075852     1.9e+02
iter: 181  00:57:36 6053.113170     1.7e+02
iter: 182  00:57:42 6053.154791     1.4e+02
iter: 183  00:57:48 6053.244470     9.8e+01
iter: 184  00:57:54 6053.306434     1.0e+02
iter: 185  00:58:00 6053.302135     9.2e+01
iter: 186  00:58:06 6053.317072     8.5e+01
iter: 187  00:58:13 6053.354172     8.6e+01
iter: 188  00:58:19 6053.401650     9.8e+01
iter: 189  00:58:25 6053.459704     1.2e+02
iter: 190  00:58:31 6053.533103     1.6e+02
iter: 191  00:58:37 6053.515184     1.4e+02
iter: 192  00:58:43 6053.520008     1.3e+02
iter: 193  00:58:50 6053.561167     9.9e+01
iter: 194  00:58:56 6053.610300     7.9e+01
iter: 195  00:59:02 6053.712175     7.5e+01
iter: 196  00:59:08 6053.781543     9.9e+01
iter: 197  00:59:14 6053.836552     1.3e+02
iter: 198  00:59:20 6053.877912     1.5e+02
iter: 199  00:59:26 6053.890963     1.4e+02
iter: 200  00:59:33 6053.926745     9.0e+01
iter: 201  00:59:39 6053.954589     6.8e+01
iter: 202  00:59:45 6053.948577     6.9e+01
iter: 203  00:59:51 6053.953555     6.4e+01
iter: 204  00:59:57 6053.967938     5.8e+01
iter: 205  01:00:03 6053.989988     5.6e+01
iter: 206  01:00:10 6054.015074     6.5e+01
iter: 207  01:00:16 6054.044053     8.1e+01
iter: 208  01:00:22 6054.086953     1.2e+02
iter: 209  01:00:28 6054.101473     1.1e+02
iter: 210  01:00:34 6054.121633     9.4e+01
iter: 211  01:00:40 6054.156615     7.8e+01
iter: 212  01:00:47 6054.245816     6.0e+01
iter: 213  01:00:53 6054.215530     6.0e+01
iter: 214  01:00:59 6054.221352     5.8e+01
iter: 215  01:01:05 6054.256519     5.4e+01
iter: 216  01:01:11 6054.279866     5.6e+01
iter: 217  01:01:17 6054.349361     7.9e+01
iter: 218  01:01:23 6054.377509     8.4e+01
iter: 219  01:01:30 6054.398513     8.2e+01
iter: 220  01:01:36 6054.467020     8.9e+01
iter: 221  01:01:42 6054.531946     9.7e+01
iter: 222  01:01:48 6054.548275     9.1e+01
iter: 223  01:01:54 6054.641074     8.3e+01
iter: 224  01:02:00 6054.709236     7.9e+01
iter: 225  01:02:07 6054.991750     1.0e+02
iter: 226  01:02:13 6055.102205     1.1e+02
iter: 227  01:02:19 6055.147875     1.1e+02
iter: 228  01:02:25 6055.258540     1.2e+02
iter: 229  01:02:31 6055.391154     1.2e+02
iter: 230  01:02:37 6055.524652     1.4e+02
iter: 231  01:02:43 6055.518424     1.3e+02
iter: 232  01:02:50 6055.525891     1.2e+02
iter: 233  01:02:56 6055.618276     8.8e+01
iter: 234  01:03:02 6055.695864     7.2e+01
iter: 235  01:03:08 6055.814063     7.0e+01
iter: 236  01:03:14 6055.866913     6.8e+01
iter: 237  01:03:20 6055.952150     7.4e+01
iter: 238  01:03:27 6056.045267     8.9e+01
iter: 239  01:03:33 6056.029507     7.8e+01
iter: 240  01:03:39 6056.035789     7.2e+01
iter: 241  01:03:45 6056.069184     6.5e+01
iter: 242  01:03:51 6056.110461     5.7e+01
iter: 243  01:03:57 6056.180886     5.6e+01
iter: 244  01:04:03 6056.171516     5.1e+01
iter: 245  01:04:10 6056.174774     4.9e+01
iter: 246  01:04:16 6056.205140     4.6e+01
iter: 247  01:04:22 6056.274441     4.8e+01
iter: 248  01:04:28 6056.371366     6.8e+01
iter: 249  01:04:34 6056.441499     8.3e+01
iter: 250  01:04:40 6056.632420     1.5e+02
iter: 251  01:04:47 6056.836814     2.2e+02
iter: 252  01:04:53 6056.893462     2.2e+02
iter: 253  01:04:59 6057.026556     2.3e+02
iter: 254  01:05:05 6057.166891     2.4e+02
iter: 255  01:05:11 6057.571009     2.0e+02
iter: 256  01:05:17 6057.996490     2.1e+02
iter: 257  01:05:23 6058.186800     2.0e+02
iter: 258  01:05:30 6058.397355     1.9e+02
iter: 259  01:05:36 6058.794443     2.0e+02
iter: 260  01:05:42 6059.148911     2.6e+02
iter: 261  01:05:48 6059.242058     2.6e+02
iter: 262  01:05:55 6059.447920     2.6e+02
iter: 263  01:06:01 6059.541552     2.2e+02
iter: 264  01:06:08 6059.528219     1.9e+02
iter: 265  01:06:14 6059.544900     1.5e+02
iter: 266  01:06:20 6059.564084     1.2e+02
iter: 267  01:06:26 6059.656114     7.7e+01
iter: 268  01:06:32 6059.649789     7.5e+01
iter: 269  01:06:38 6059.661728     7.3e+01
iter: 270  01:06:44 6059.706966     6.7e+01
iter: 271  01:06:51 6059.774760     6.1e+01
iter: 272  01:06:57 6059.881845     7.3e+01
iter: 273  01:07:03 6059.973009     1.0e+02
iter: 274  01:07:09 6059.990917     1.0e+02
iter: 275  01:07:15 6060.053407     1.1e+02
iter: 276  01:07:21 6060.115797     1.3e+02
iter: 277  01:07:27 6060.245420     1.6e+02
iter: 278  01:07:34 6060.285983     1.5e+02
iter: 279  01:07:40 6060.332793     1.3e+02
iter: 280  01:07:46 6060.426308     1.2e+02
iter: 281  01:07:52 6060.580602     1.1e+02
iter: 282  01:07:58 6060.595675     1.1e+02
iter: 283  01:08:05 6060.617289     1.1e+02
iter: 284  01:08:12 6060.686338     1.1e+02
iter: 285  01:08:18 6060.752216     1.2e+02
iter: 286  01:08:24 6060.897408     1.7e+02
iter: 287  01:08:30 6060.889590     1.5e+02
iter: 288  01:08:36 6060.902235     1.3e+02
iter: 289  01:08:42 6060.986924     1.2e+02
iter: 290  01:08:48 6061.103276     1.2e+02
iter: 291  01:08:55 6061.297085     1.8e+02
iter: 292  01:09:01 6061.259192     1.4e+02
iter: 293  01:09:07 6061.268624     1.3e+02
iter: 294  01:09:13 6061.352923     1.1e+02
iter: 295  01:09:19 6061.426312     1.2e+02
iter: 296  01:09:26 6061.546002     1.6e+02
iter: 297  01:09:32 6061.574920     1.5e+02
iter: 298  01:09:38 6061.633753     1.4e+02
iter: 299  01:09:44 6061.719439     1.4e+02
iter: 300  01:09:50 6061.922225     2.0e+02
iter: 301  01:09:56 6061.988122     2.0e+02
iter: 302  01:10:02 6062.045675     1.9e+02
iter: 303  01:10:09 6062.162172     1.8e+02
iter: 304  01:10:15 6062.281575     1.7e+02
iter: 305  01:10:21 6062.366446     1.7e+02
iter: 306  01:10:27 6062.529904     1.7e+02
iter: 307  01:10:33 6062.556085     1.6e+02
iter: 308  01:10:39 6062.586559     1.4e+02
iter: 309  01:10:46 6062.674692     1.2e+02
iter: 310  01:10:52 6062.783717     1.0e+02
iter: 311  01:10:58 6062.824344     1.1e+02
iter: 312  01:11:04 6062.838559     1.0e+02
iter: 313  01:11:10 6062.866411     9.2e+01
iter: 314  01:11:16 6062.931311     8.2e+01
iter: 315  01:11:22 6062.989851     8.5e+01
iter: 316  01:11:29 6063.025624     8.5e+01
iter: 317  01:11:35 6063.057641     8.3e+01
iter: 318  01:11:41 6063.160947     8.3e+01
iter: 319  01:11:47 6063.263759     1.2e+02
iter: 320  01:11:53 6063.242389     8.9e+01
iter: 321  01:11:59 6063.249954     8.1e+01
iter: 322  01:12:05 6063.293232     7.4e+01
iter: 323  01:12:12 6063.376471     8.1e+01
iter: 324  01:12:18 6063.435102     9.4e+01
iter: 325  01:12:25 6063.520467     1.2e+02
iter: 326  01:12:31 6063.577245     1.4e+02
iter: 327  01:12:38 6063.631558     1.5e+02
iter: 328  01:12:44 6063.687984     1.5e+02
iter: 329  01:12:50 6063.797998     1.5e+02
iter: 330  01:12:56 6063.789469     1.3e+02
iter: 331  01:13:02 6063.803273     1.2e+02
iter: 332  01:13:08 6063.874547     9.5e+01
iter: 333  01:13:14 6063.966915     8.1e+01

Unoccupied orbitals did not converge after 333 iterations

Converged after 138 iterations.

Dipole moment: (-0.000000, -0.000000, -0.428990) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.001237)
   1 H  ( 0.000000,  0.000000, -0.001326)
   2 H  ( 0.000000,  0.000000, -0.001326)

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

Kinetic:        +10.010090
Potential:      -11.579015
External:        +0.000000
XC:             -13.035083
Entropy (-ST):   +0.000000
Local:           +0.332869
SIC:             +2.493068
--------------------------
Free energy:    -11.778071
Extrapolated:   -11.778071

Spin contamination: 0.012944 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.43946    1.00000    -32.65033    1.00000
    1    -19.96459    1.00000    -20.11260    1.00000
    2    -16.09624    1.00000    -15.85727    1.00000
    3    -13.67185    1.00000    -13.84789    1.00000
    4   3028.73649    0.00000   3029.12133    0.00000
    5   3029.14269    0.00000   3029.31095    0.00000
    6   3029.50489    0.00000   3029.91062    0.00000
    7   3030.43501    0.00000   3030.44613    0.00000
    8   3030.50026    0.00000   3030.59989    0.00000
    9   3030.56784    0.00000   3030.98857    0.00000
   10   3030.94612    0.00000   3031.23474    0.00000
   11   3031.81256    0.00000   3031.87422    0.00000
   12   3031.95343    0.00000   3032.12625    0.00000
   13   3032.14152    0.00000   3032.24509    0.00000
   14   3032.37504    0.00000   3032.81976    0.00000
   15   3032.87199    0.00000   3033.01502    0.00000
   16   3032.92262    0.00000   3033.11657    0.00000
   17   3033.06264    0.00000   3033.13985    0.00000
   18   3033.53543    0.00000   3033.43035    0.00000
   19   3033.64421    0.00000   3033.65935    0.00000
   20   3033.92202    0.00000   3033.92753    0.00000
   21   3034.04560    0.00000   3034.07273    0.00000
   22   3034.10276    0.00000   3034.18657    0.00000
   23   3034.48125    0.00000   3034.57156    0.00000
   24   3034.55769    0.00000   3034.62607    0.00000
   25   3034.79045    0.00000   3035.01661    0.00000
   26   3035.30718    0.00000   3035.35399    0.00000
   27   3035.77182    0.00000   3035.78640    0.00000
   28   3035.90702    0.00000   3035.97305    0.00000
   29   3036.12117    0.00000   3036.32506    0.00000
   30   3036.47696    0.00000   3036.47729    0.00000
   31   3036.59588    0.00000   3036.58885    0.00000
   32   3036.63821    0.00000   3036.84478    0.00000
   33   3037.19718    0.00000   3037.12944    0.00000
   34   3037.26562    0.00000   3037.27903    0.00000
   35   3037.28449    0.00000   3037.30110    0.00000
   36   3038.11121    0.00000   3038.12286    0.00000
   37   3038.20425    0.00000   3038.22411    0.00000
   38   3038.46532    0.00000   3038.49980    0.00000
   39   3038.88952    0.00000   3038.94882    0.00000

For SIC calculations there are
diagonal elements of Lagrange matrix and its eigenvalues.
Eigenvalues are printed above. 
Labeling here corresponds to how optimal orbitals are sorted in array

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    2    -23.01557    1.00000    1    -24.33194    1.00000
    3    -23.01534    1.00000    3    -24.33185    1.00000
    0    -18.81813    1.00000    2    -16.90217    1.00000
    1    -17.32309    1.00000    0    -16.90214    1.00000
    7   3031.91749    0.00000   15   3032.04943    0.00000
   19   3033.01096    0.00000    9   3032.31676    0.00000
    9   3033.15539    0.00000   19   3032.41146    0.00000
    6   3033.16263    0.00000    6   3032.54697    0.00000
   13   3033.23130    0.00000    7   3032.65815    0.00000
   29   3033.24448    0.00000   23   3032.76142    0.00000
   23   3033.26408    0.00000    5   3033.12029    0.00000
   33   3033.28081    0.00000   14   3033.33144    0.00000
   14   3033.28767    0.00000   21   3033.61414    0.00000
    4   3033.46793    0.00000   29   3033.73853    0.00000
   15   3033.47098    0.00000   12   3033.75872    0.00000
    8   3033.48653    0.00000    4   3033.78145    0.00000
   25   3033.54112    0.00000   10   3033.81806    0.00000
   10   3033.56263    0.00000   20   3033.81823    0.00000
   38   3033.59220    0.00000   26   3033.84270    0.00000
   21   3033.71364    0.00000   16   3034.16462    0.00000
   18   3033.85568    0.00000   35   3034.21748    0.00000
   12   3033.87798    0.00000   27   3034.28220    0.00000
   27   3033.94039    0.00000   11   3034.30407    0.00000
   20   3033.95672    0.00000   13   3034.42208    0.00000
   26   3033.99600    0.00000   33   3034.72205    0.00000
   24   3034.17672    0.00000   25   3034.79364    0.00000
   22   3034.42942    0.00000   24   3034.86947    0.00000
   32   3034.60020    0.00000   38   3034.87775    0.00000
   39   3034.62735    0.00000   32   3034.88541    0.00000
    5   3034.68020    0.00000   22   3034.88618    0.00000
   28   3034.78356    0.00000   18   3034.94739    0.00000
   36   3034.99871    0.00000   34   3035.01413    0.00000
   30   3035.10019    0.00000    8   3035.11626    0.00000
   11   3035.16222    0.00000   37   3035.15507    0.00000
   37   3035.30781    0.00000   17   3035.23254    0.00000
   35   3035.39480    0.00000   36   3035.46103    0.00000
   17   3035.47368    0.00000   28   3035.66129    0.00000
   31   3035.53947    0.00000   39   3035.89026    0.00000
   16   3035.60689    0.00000   31   3035.90852    0.00000
   34   3036.39047    0.00000   30   3035.91517    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   11.054268 -11.410708  -0.356441    1.000  1.000
band:   1    9.329289  -9.668783  -0.339495    1.000  1.000
band:   2   10.701496 -10.982868  -0.281373    1.000  1.000
band:   3   10.701442 -10.982818  -0.281376    1.000  1.000
---------------------------------------------------------
Total       41.786494 -43.045178  -1.258684


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0   10.119831 -10.498564  -0.378734    1.000  1.000
band:   1   10.948965 -11.187423  -0.238458    1.000  1.000
band:   2   10.119855 -10.498587  -0.378733    1.000  1.000
band:   3   10.948942 -11.187402  -0.238460    1.000  1.000
---------------------------------------------------------
Total       42.137592 -43.371976  -1.234384


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.097     0.097   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.100     0.005   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:                 0.036     0.036   0.0% |
 Poisson:                                    0.211     0.015   0.0% |
  Communicate from 1D:                       0.030     0.030   0.0% |
  Communicate from 2D:                       0.027     0.027   0.0% |
  Communicate to 1D:                         0.033     0.033   0.0% |
  Communicate to 2D:                         0.034     0.034   0.0% |
  FFT 1D:                                    0.023     0.023   0.0% |
  FFT 2D:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 0.808     0.808   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.003     0.003   0.0% |
SCF-cycle:                                5679.794     4.633   0.1% |
 Apply hamiltonian:                          0.467     0.467   0.0% |
 Direct Minimisation step:                5595.778   238.969   4.2% |-|
  Get Search Direction:                   2184.058  2184.058  38.3% |--------------|
  Gradient unoccupied orbitals:            459.363   238.223   4.2% |-|
   Apply hamiltonian:                      138.839   138.839   2.4% ||
   Orthonormalize:                          82.301     0.101   0.0% |
    calc_s_matrix:                          19.748    19.748   0.3% |
    inverse-cholesky:                        5.330     5.330   0.1% |
    projections:                             0.058     0.058   0.0% |
    rotate_psi_s:                           57.064    57.064   1.0% |
  Inner loop:                             2679.366   367.492   6.4% |--|
   Density:                                  0.196     0.000   0.0% |
    Atomic density matrices:                 0.027     0.027   0.0% |
    Mix:                                     0.095     0.095   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.074     0.073   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                  1887.168    60.773   1.1% |
    KS e/g grid calculations:              167.938    18.831   0.3% |
     Apply hamiltonian:                    149.106   149.106   2.6% ||
    SIC e/g grid calculations:            1617.785    33.402   0.6% |
     Get Pseudo Potential:                1300.368  1300.368  22.8% |--------|
     PAW:                                  284.016   284.016   5.0% |-|
    Unitary gradients:                      40.672    40.672   0.7% |
   Hamiltonian:                              2.202     0.004   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:                             0.064     0.064   0.0% |
    Hartree integrate/restrict:              0.084     0.084   0.0% |
    New Kinetic Energy:                      0.098     0.098   0.0% |
    Poisson:                                 0.387     0.019   0.0% |
     Communicate from 1D:                    0.059     0.059   0.0% |
     Communicate from 2D:                    0.050     0.050   0.0% |
     Communicate to 1D:                      0.066     0.066   0.0% |
     Communicate to 2D:                      0.068     0.068   0.0% |
     FFT 1D:                                 0.044     0.044   0.0% |
     FFT 2D:                                 0.080     0.080   0.0% |
    XC 3D grid:                              1.551     1.551   0.0% |
    vbar:                                    0.013     0.013   0.0% |
   Unitary matrix:                           0.428     0.428   0.0% |
   Update Kohn-Sham energy:                421.881     0.014   0.0% |
    Density:                                40.128     0.007   0.0% |
     Atomic density matrices:                6.972     6.972   0.1% |
     Mix:                                   17.618    17.618   0.3% |
     Multipole moments:                      0.120     0.120   0.0% |
     Pseudo density:                        15.412    15.404   0.3% |
      Symmetrize density:                    0.007     0.007   0.0% |
    Hamiltonian:                           381.739     0.805   0.0% |
     Atomic:                                 0.066     0.065   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.086     0.086   0.0% |
     Communicate:                           11.796    11.796   0.2% |
     Hartree integrate/restrict:            15.165    15.165   0.3% |
     New Kinetic Energy:                    17.049    17.049   0.3% |
     Poisson:                               72.710     3.557   0.1% |
      Communicate from 1D:                  11.042    11.042   0.2% |
      Communicate from 2D:                  10.118    10.118   0.2% |
      Communicate to 1D:                    12.371    12.371   0.2% |
      Communicate to 2D:                    11.871    11.871   0.2% |
      FFT 1D:                                7.410     7.410   0.1% |
      FFT 2D:                               16.342    16.342   0.3% |
     XC 3D grid:                           261.867   261.867   4.6% |-|
     vbar:                                   2.195     2.195   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           34.022     0.043   0.0% |
   calc_s_matrix:                            8.216     8.216   0.1% |
   inverse-cholesky:                         2.272     2.272   0.0% |
   projections:                              0.025     0.025   0.0% |
   rotate_psi_s:                            23.467    23.467   0.4% |
 Initial Localization:                      70.742     1.834   0.0% |
  Inner loop:                               68.908     1.138   0.0% |
   Energy and gradients:                    67.762     0.400   0.0% |
    SIC e/g grid calculations:              67.036     1.334   0.0% |
     Get Pseudo Potential:                  53.940    53.940   0.9% |
     PAW:                                   11.761    11.761   0.2% |
    Unitary gradients:                       0.326     0.326   0.0% |
   Unitary matrix:                           0.007     0.007   0.0% |
 Inner loop:                                 6.594     2.130   0.0% |
  Energy and gradients:                      3.315     0.152   0.0% |
   KS e/g grid calculations:                 0.444     0.051   0.0% |
    Apply hamiltonian:                       0.393     0.393   0.0% |
   SIC e/g grid calculations:                2.618     0.055   0.0% |
    Get Pseudo Potential:                    2.101     2.101   0.0% |
    PAW:                                     0.462     0.462   0.0% |
   Unitary gradients:                        0.101     0.101   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.148     0.000   0.0% |
   Density:                                  0.132     0.000   0.0% |
    Atomic density matrices:                 0.036     0.036   0.0% |
    Mix:                                     0.048     0.048   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.049     0.048   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.016     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:                             0.031     0.031   0.0% |
    Hartree integrate/restrict:              0.036     0.036   0.0% |
    New Kinetic Energy:                      0.050     0.050   0.0% |
    Poisson:                                 0.203     0.011   0.0% |
     Communicate from 1D:                    0.030     0.030   0.0% |
     Communicate from 2D:                    0.026     0.026   0.0% |
     Communicate to 1D:                      0.033     0.033   0.0% |
     Communicate to 2D:                      0.032     0.032   0.0% |
     FFT 1D:                                 0.019     0.019   0.0% |
     FFT 2D:                                 0.052     0.052   0.0% |
    XC 3D grid:                              0.686     0.686   0.0% |
    vbar:                                    0.007     0.007   0.0% |
 Orthonormalize:                             0.256     0.000   0.0% |
  Orthonormalize:                            0.256     0.000   0.0% |
   calc_s_matrix:                            0.060     0.060   0.0% |
   inverse-cholesky:                         0.015     0.015   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.181     0.181   0.0% |
 SIC e/g grid calculations:                  1.324     0.048   0.0% |
  Get Pseudo Potential:                      1.043     1.043   0.0% |
  PAW:                                       0.233     0.233   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      20.851    20.851   0.4% |
-------------------------------------------------------------------
Total:                                              5701.846 100.0%

Memory usage: 4.18 GiB
Date: Sun Aug 20 01:13:31 2023
