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

User:   aes38@compute-62
Date:   Thu Aug 17 18:06:24 2023
Arch:   x86_64
Pid:    448770
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/FDsic/eighthext
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/ethylene/complex/fd/eighthext/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:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -2105.216880  # 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*148 grid
  Fine grid: 264*288*296 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*296 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, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 336.46 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
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:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   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: -2105.216880  # 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: 424.21 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

Number of atoms: 6
Number of atomic orbitals: 80
Number of bands in calculation: 16
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
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 |     /                                                /         
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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 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   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1517

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

INNER LOOP:
                      Kohn-Sham          SIC        Total             
           time         energy:      energy:      energy:       Error:       G_max:
iter:   1  18:08:46    0.000000     4.993626     4.993626      1.0e+01      2.0e+00
iter:   2  18:09:08    0.000000     4.105249     4.105249      3.3e+00      1.2e+00
iter:   3  18:09:29    0.000000     3.610090     3.610090      2.8e+00      2.5e-01
iter:   4  18:09:50    0.000000     3.573761     3.573761      3.0e+00      2.3e-01
iter:   5  18:10:11    0.000000     3.497328     3.497328      1.6e+00      4.3e-01
iter:   6  18:10:52    0.000000     3.445040     3.445040      1.6e+00      4.2e-01
iter:   7  18:11:13    0.000000     3.347394     3.347394      1.3e+00      6.3e-01
iter:   8  18:11:33    0.000000     3.281737     3.281737      1.4e+00      6.6e-01
iter:   9  18:11:54    0.000000     3.134525     3.134525      4.6e+00      6.0e-01
iter:  10  18:12:36    0.000000     3.069930     3.069930      3.2e+00      7.7e-01
iter:  11  18:12:57    0.000000     2.990571     2.990571      2.0e+00      5.6e-01
iter:  12  18:13:18    0.000000     2.913605     2.913605      2.4e+00      3.9e-01
iter:  13  18:13:39    0.000000     2.884860     2.884860      6.0e-01      1.1e-01
iter:  14  18:13:59    0.000000     2.873968     2.873968      4.8e-01      9.1e-02
iter:  15  18:14:20    0.000000     2.866153     2.866153      3.5e-01      7.9e-02
iter:  16  18:14:40    0.000000     2.865150     2.865150      1.3e+00      1.4e-01
iter:  17  18:15:01    0.000000     2.864045     2.864045      6.8e-01      9.9e-02
iter:  18  18:15:22    0.000000     2.862759     2.862759      2.5e-01      4.9e-02
iter:  19  18:15:43    0.000000     2.862040     2.862040      7.3e-02      1.5e-02
iter:  20  18:16:02    0.000000     2.861755     2.861755      7.7e-02      1.6e-02
iter:  21  18:16:23    0.000000     2.861477     2.861477      1.4e-01      2.2e-02
iter:  22  18:17:05    0.000000     2.861384     2.861384      1.6e-01      1.9e-02
iter:  23  18:17:26    0.000000     2.861329     2.861329      1.6e-01      1.2e-02
iter:  24  18:17:47    0.000000     2.861287     2.861287      8.6e-02      4.7e-03
iter:  25  18:18:07    0.000000     2.861272     2.861272      3.9e-02      3.9e-03
iter:  26  18:18:28    0.000000     2.861257     2.861257      8.1e-02      6.1e-03
iter:  27  18:18:49    0.000000     2.861236     2.861236      1.1e-01      1.3e-02
iter:  28  18:19:10    0.000000     2.861204     2.861204      6.4e-02      5.7e-03
iter:  29  18:19:30    0.000000     2.861182     2.861182      3.8e-02      4.0e-03
iter:  30  18:19:51    0.000000     2.861175     2.861175      3.0e-02      4.3e-03
iter:  31  18:20:12    0.000000     2.861170     2.861170      2.3e-02      2.7e-03
iter:  32  18:20:33    0.000000     2.861167     2.861167      1.3e-02      1.4e-03
iter:  33  18:20:54    0.000000     2.861166     2.861166      2.0e-02      2.4e-03
iter:  34  18:21:13    0.000000     2.861166     2.861166      1.2e-02      1.4e-03
iter:  35  18:21:34    0.000000     2.861165     2.861165      6.4e-03      6.5e-04
iter:  36  18:21:55    0.000000     2.861165     2.861165      5.7e-03      5.8e-04
iter:  37  18:22:14    0.000000     2.861165     2.861165      1.9e-03      4.1e-04
INNER LOOP FINISHED.

Total number of e/g calls:40
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 20:07:27   -21.789162  -0.05  -2.08    -2.0000
iter:   2 20:51:40   -21.649724  +0.68  -3.77    -2.0000
iter:   3 21:51:20   -21.806137  -0.19  -2.06    -2.0000
iter:   4 22:20:53   -21.847655  -0.46  -1.91    -2.0000
iter:   5 23:03:43   -22.238762  +1.93  -3.25    -2.0000
iter:   6 00:03:00   -21.864164  -1.34  -1.97    -2.0000
iter:   7 00:32:13   -21.866214  -0.96  -2.58    -2.0000
iter:   8 01:16:18   -21.872991  -1.73  -4.71c   -2.0000
iter:   9 01:31:31   -21.877269  -1.07  -4.47c   -2.0000
iter:  10 02:00:09   -21.880608  -0.60  -3.76    -2.0000
iter:  11 02:09:56   -21.503723  +1.90  -1.91    -2.0000
iter:  12 02:25:14   -21.473605  +1.95  -14.90c   -2.0000
iter:  13 02:30:38   -20.760612  +2.40  -15.30c   -2.0000
iter:  14 02:58:01   -20.312781  +2.47  -15.21c   -2.0000
iter:  15 03:05:21   -20.136523  +2.44  -14.90c   -2.0000
iter:  16 03:10:59   -12.710799  +3.27  -15.24c   -2.0000
iter:  17 03:16:41    10.001913  +3.85  -15.35c   -2.0000
iter:  18 03:23:34    34.041166  +4.12  -15.25c   -2.0000
iter:  19 03:31:01    -9.467551  +3.37  -14.64c   -2.0000
iter:  20 03:38:58    -7.883598  +3.35  -14.72c   -2.0000
iter:  21 03:50:28    -8.296594  +3.32  -15.27c   -2.0000
iter:  22 03:59:45   140.715070  +4.56  -15.33c   -2.0000
iter:  23 04:06:56   116.198661  +4.47  -15.10c   -2.0000
iter:  24 04:15:41   232.977021  +4.74  -14.76c   -2.0000
iter:  25 04:25:04   154.454545  +4.56  -15.37c   -2.0000
iter:  26 04:36:57    10.304133  +3.78  -14.92c   -2.0000
iter:  27 04:47:35   108.871484  +4.42  -15.34c   -2.0000
iter:  28 04:55:29    36.764531  +4.03  -15.44c   -2.0000
iter:  29 05:10:16   556.425154  +5.06  -15.06c   -2.0000
iter:  30 05:19:18   101.467156  +4.41  -15.23c   -2.0000
iter:  31 05:40:54    83.546329  +4.34  -14.80c   -2.0000
iter:  32 05:48:55   154.884294  +4.55  -15.01c   -2.0000
iter:  33 06:02:01    76.871736  +4.27  -14.37c   -2.0000
iter:  34 06:10:48    48.426751  +4.13  -15.52c   -2.0000
iter:  35 06:20:38    17.167425  +3.85  -14.72c   -2.0000
iter:  36 06:27:06    18.877431  +3.82  -15.36c   -2.0000
iter:  37 06:44:51   108.753919  +4.42  -15.28c   -2.0000
iter:  38 06:56:31    23.405645  +3.95  -15.25c   -2.0000
iter:  39 07:05:07    14.817228  +3.87  -15.40c   -2.0000
iter:  40 07:14:43     8.218281  +3.79  -15.40c   -2.0000
iter:  41 07:22:36   -13.299424  +3.19  -14.75c   -2.0000
iter:  42 07:31:30    13.480212  +3.85  -15.38c   -2.0000
iter:  43 07:37:26   -18.954162  +2.69  -15.14c   -2.0000
iter:  44 07:43:07    27.508922  +4.00  -15.27c   -2.0000
iter:  45 07:49:23    16.238478  +3.87  -15.53c   -2.0000
iter:  46 07:55:32    47.454955  +4.13  -14.98c   -2.0000
iter:  47 08:02:31   516.643361  +5.04  -15.48c   -2.0000
iter:  48 08:34:28   415.695708  +4.89  -15.24c   -2.0000
iter:  49 08:45:46   570.903497  +5.04  -15.00c   -2.0000
iter:  50 08:58:29   151.973976  +4.54  -14.82c   -2.0000
iter:  51 09:13:48   358.690406  +4.87  -14.88c   -2.0000
iter:  52 09:23:10   471.608027  +5.00  -15.30c   -2.0000
iter:  53 09:36:40   405.408631  +4.93  -15.11c   -2.0000
iter:  54 09:46:32     1.036554  +3.57  -14.92c   -2.0000
iter:  55 10:08:57    46.594586  +4.14  -14.65c   -2.0000
iter:  56 10:15:08    16.085592  +3.89  -14.75c   -2.0000
iter:  57 10:23:25     9.493312  +3.78  -14.89c   -2.0000
iter:  58 10:47:15    19.952952  +3.94  -15.46c   -2.0000
iter:  59 10:50:03    45.583980  +4.12  -15.30c   -2.0000
iter:  60 10:53:02    38.508330  +4.09  -15.51c   -2.0000
iter:  61 10:56:42   182.812486  +4.61  -14.75c   -2.0000
iter:  62 10:59:20   119.465088  +4.43  -15.05c   -2.0000
iter:  63 11:03:27    16.522988  +3.84  -15.38c   -2.0000
iter:  64 11:11:10    69.312792  +4.24  -15.26c   -2.0000
iter:  65 11:15:06   224.227282  +4.67  -15.25c   -2.0000
iter:  66 11:18:37    83.834188  +4.29  -15.02c   -2.0000
iter:  67 11:22:21    54.363283  +4.15  -15.33c   -2.0000
iter:  68 11:54:17   -23.051960  +1.53  -2.33    -2.0000
iter:  69 12:01:52   -23.321035  +1.80  -4.83c   -2.0000
iter:  70 12:08:43   -23.180795  +1.86  -4.37c   -2.0000
iter:  71 12:15:44   -23.777995  +1.59  -5.04c   -2.0000
iter:  72 12:21:46   -24.165286  +1.39  -5.75c   -2.0000
iter:  73 12:28:11   -24.162441  +1.94  -5.54c   -2.0000
iter:  74 12:34:15   -24.599058  +1.26  -5.50c   -2.0000
iter:  75 12:40:39   -24.652960  +1.34  -3.14    -2.0000
iter:  76 12:46:19   -24.735270  +1.16  -5.46c   -2.0000
iter:  77 12:51:36   -24.815517  -0.02  -4.74c   -2.0000
iter:  78 12:56:49   -24.825163  -0.46  -5.92c   -2.0000
iter:  79 13:01:36   -24.816348  +0.67  -5.25c   -2.0000
iter:  80 13:06:18   -24.819480  +0.74  -4.58c   -2.0000
iter:  81 13:10:21   -24.845093  -0.04  -5.13c   -2.0000
iter:  82 13:13:47   -24.849131  -0.52  -4.18c   -2.0000
iter:  83 13:17:28   -24.850821c -0.97  -5.56c   -2.0000
iter:  84 13:20:53   -24.850761c -0.76  -5.08c   -2.0000
iter:  85 13:23:59   -24.851603c -1.75  -5.55c   -2.0000
iter:  86 13:27:01   -24.851720c -2.16  -5.98c   -2.0000
iter:  87 13:29:54   -24.851700c -1.76  -5.51c   -2.0000
iter:  88 13:33:00   -24.851765c -2.18  -5.28c   -2.0000
iter:  89 13:34:54   -24.851796c -3.13  -7.22c   -2.0000
iter:  90 13:36:54   -24.851801c -3.55  -7.09c   -2.0000
iter:  91 13:39:37   -24.851802c -3.76  -6.22c   -2.0000
iter:  92 13:41:02   -24.851802c -3.52  -6.88c   -2.0000
iter:  93 13:42:36   -24.851804c -4.46  -5.61c   -2.0000
iter:  94 13:44:08   -24.851804c -4.78  -6.14c   -2.0000
iter:  95 13:46:52   -24.851804c -4.96  -6.19c   -2.0000
iter:  96 13:48:26   -24.851804c -4.89  -5.36c   -2.0000
iter:  97 13:49:44   -24.851804c -4.36  -7.02c   -2.0000
iter:  98 13:51:16   -24.851804c -5.82  -7.22c   -2.0000
iter:  99 13:52:08   -24.851804c -6.10  -6.78c   -2.0000
iter: 100 13:53:20   -24.851804c -5.27  -6.58c   -2.0000
iter: 101 13:54:32   -24.851804c -5.79  -6.75c   -2.0000
iter: 102 13:55:25   -24.851804c -6.51  -7.04c   -2.0000
iter: 103 13:56:38   -24.851804c -5.56  -7.05c   -2.0000
iter: 104 13:57:29   -24.851804c -5.64  -7.34c   -2.0000
iter: 105 13:59:21   -24.851804c -6.28  -6.88c   -2.0000
iter: 106 14:01:17   -24.851804c -6.19  -7.11c   -2.0000
iter: 107 14:02:08   -24.851804c -6.21  -7.02c   -2.0000
iter: 108 14:03:20   -24.851804c -5.73  -7.08c   -2.0000
iter: 109 14:04:10   -24.851804c -6.09  -6.86c   -2.0000
iter: 110 14:05:01   -24.851804c -6.44  -6.42c   -2.0000
iter: 111 14:06:14   -24.851804c -6.83  -6.60c   -2.0000
iter: 112 14:07:32   -24.851804c -6.09  -7.46c   -2.0000
iter: 113 14:08:44   -24.851804c -6.07  -6.90c   -2.0000
iter: 114 14:09:57   -24.851804c -7.16  -6.84c   -2.0000
iter: 115 14:10:54   -24.851804c -5.81  -7.30c   -2.0000
iter: 116 14:11:45   -24.851804c -5.60  -6.96c   -2.0000
iter: 117 14:12:56   -24.851804c -5.94  -6.73c   -2.0000
iter: 118 14:13:48   -24.851804c -6.51  -6.95c   -2.0000
iter: 119 14:14:04   -24.851804c -6.86  -7.14c   -2.0000
iter: 120 14:15:15   -24.851804c -6.35  -6.72c   -2.0000
iter: 121 14:16:06   -24.851804c -5.98  -6.83c   -2.0000
iter: 122 14:17:19   -24.851804c -5.90  -7.30c   -2.0000
iter: 123 14:17:35   -24.851804c -6.29  -6.71c   -2.0000
iter: 124 14:18:26   -24.851804c -6.06  -6.66c   -2.0000
iter: 125 14:19:37   -24.851804c -5.60  -7.33c   -2.0000
iter: 126 14:19:54   -24.851804c -5.98  -6.87c   -2.0000
iter: 127 14:20:10   -24.851804c -6.03  -7.17c   -2.0000
iter: 128 14:21:01   -24.851804c -6.21  -7.06c   -2.0000
iter: 129 14:22:13   -24.851804c -6.75  -7.07c   -2.0000
iter: 130 14:22:29   -24.851804c -6.34  -6.70c   -2.0000
iter: 131 14:22:45   -24.851804c -6.73  -6.92c   -2.0000
iter: 132 14:23:01   -24.851804c -6.84  -7.97c   -2.0000
iter: 133 14:23:17   -24.851804c -7.22  -7.34c   -2.0000
iter: 134 14:23:34   -24.851804c -7.18  -7.64c   -2.0000
iter: 135 14:24:26   -24.851804c -7.24  -7.09c   -2.0000
iter: 136 14:25:38   -24.851804c -7.34  -7.12c   -2.0000
iter: 137 14:26:50   -24.851804c -6.54  -6.98c   -2.0000
iter: 138 14:27:07   -24.851804c -6.18  -6.96c   -2.0000
iter: 139 14:27:58   -24.851804c -6.64  -7.23c   -2.0000
iter: 140 14:29:09   -24.851804c -7.16  -7.11c   -2.0000
iter: 141 14:30:28   -24.851804c -5.76  -7.14c   -2.0000
iter: 142 14:31:40   -24.851804c -6.65  -6.70c   -2.0000
iter: 143 14:32:51   -24.851804c -7.10  -7.06c   -2.0000
iter: 144 14:33:42   -24.851804c -6.54  -6.79c   -2.0000
iter: 145 14:34:56   -24.851804c -7.00  -7.25c   -2.0000
iter: 146 14:35:47   -24.851804c -7.12  -7.06c   -2.0000
iter: 147 14:36:59   -24.851804c -7.73c -7.17c   -2.0000

Occupied states converged after 1358 KS and 1643 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:37:01    2.439989     1.7e+04
iter:   2  14:37:03    0.673213     1.4e+04
iter:   3  14:37:06   -1.020292     9.4e+03
iter:   4  14:37:08   -4.109580     1.0e+03
iter:   5  14:37:11   -3.538424     4.0e+03
iter:   6  14:37:13   -4.114388     2.3e+03
iter:   7  14:37:15   -4.282065     1.5e+03
iter:   8  14:37:18   -4.068322     1.7e+03
iter:   9  14:37:20   -3.899379     2.2e+03
iter:  10  14:37:22   -4.403943     1.1e+03
iter:  11  14:37:25   -5.208359     3.4e+02
iter:  12  14:37:27   -4.057108     2.6e+03
iter:  13  14:37:29   -5.199138     3.6e+02
iter:  14  14:37:32   -4.413913     2.6e+03
iter:  15  14:37:34   -5.168926     4.5e+02
iter:  16  14:37:36   -4.031136     2.7e+03
iter:  17  14:37:39   -5.160287     4.8e+02
iter:  18  14:37:41   -4.524592     2.3e+03
iter:  19  14:37:43   -5.140561     5.4e+02
iter:  20  14:37:46   -4.009464     2.7e+03
iter:  21  14:37:48   -5.122428     5.9e+02
iter:  22  14:37:50   -4.658143     1.9e+03
iter:  23  14:37:53   -5.094144     6.8e+02
iter:  24  14:37:55   -3.976005     2.9e+03
iter:  25  14:37:58   -5.060692     7.8e+02
iter:  26  14:38:00   -4.816045     1.5e+03
iter:  27  14:38:02   -5.014851     9.1e+02
iter:  28  14:38:05   -3.925154     3.0e+03
iter:  29  14:38:07   -4.948531     1.1e+03
iter:  30  14:38:10   -5.005388     9.2e+02
iter:  31  14:38:12   -4.859040     1.4e+03
iter:  32  14:38:14   -4.053919     2.3e+03
iter:  33  14:38:17   -4.708486     1.8e+03
iter:  34  14:38:19   -5.204361     3.5e+02
iter:  35  14:38:21   -4.461735     2.5e+03
iter:  36  14:38:24   -4.697176     4.5e+02
iter:  37  14:38:26   -4.239223     2.1e+03
iter:  38  14:38:28   -5.083599     7.1e+02
iter:  39  14:38:31   -4.872863     1.3e+03
iter:  40  14:38:33   -5.085580     7.0e+02
iter:  41  14:38:35   -4.084360     2.5e+03
iter:  42  14:38:37   -5.000318     9.5e+02
iter:  43  14:38:40   -5.082086     6.9e+02
iter:  44  14:38:42   -4.946707     1.1e+03
iter:  45  14:38:45   -4.032038     2.7e+03
iter:  46  14:38:47   -4.797160     1.6e+03
iter:  47  14:38:49   -5.220963     2.9e+02
iter:  48  14:38:52   -4.611819     2.1e+03
iter:  49  14:38:54   -4.539052     8.6e+02
iter:  50  14:38:56   -4.235689     2.1e+03
iter:  51  14:38:59   -4.621723     2.1e+03
iter:  52  14:39:01   -5.184711     3.8e+02
iter:  53  14:39:03   -4.730002     1.7e+03
iter:  54  14:39:06   -4.137066     2.4e+03
iter:  55  14:39:08   -4.357280     2.8e+03
iter:  56  14:39:10   -4.749778     1.7e+03
iter:  57  14:39:13   -4.181146     2.2e+03
iter:  58  14:39:15   -4.698194     1.8e+03
iter:  59  14:39:17   -4.212187     2.1e+03
iter:  60  14:39:20   -4.623120     6.0e+02
iter:  61  14:39:22   -4.202370     1.4e+03
iter:  62  14:39:24   -4.574048     7.3e+02
iter:  63  14:39:27   -4.325691     2.9e+03
iter:  64  14:39:29   -4.977525     1.0e+03
iter:  65  14:39:31   -5.163423     4.2e+02
iter:  66  14:39:34   -5.021668     8.7e+02
iter:  67  14:39:36   -4.443072     2.6e+03
iter:  68  14:39:38   -5.005897     9.2e+02
iter:  69  14:39:41   -5.173842     4.0e+02
iter:  70  14:39:43   -5.023611     8.7e+02
iter:  71  14:39:45   -4.475624     2.5e+03
iter:  72  14:39:48   -4.887597     1.3e+03
iter:  73  14:39:50   -4.890374     1.3e+03
iter:  74  14:39:53   -5.195080     3.5e+02
iter:  75  14:39:55   -4.526967     2.2e+03
iter:  76  14:39:58   -3.376061     4.4e+03
iter:  77  14:40:00   -2.231282     7.6e+03
iter:  78  14:40:02   -0.548124     1.2e+04
iter:  79  14:40:05    0.531178     1.3e+04
iter:  80  14:40:07   -0.543053     1.2e+04
iter:  81  14:40:09   -2.257019     7.5e+03
iter:  82  14:40:12   -3.427947     3.7e+03
iter:  83  14:40:15   -4.511276     2.3e+03
iter:  84  14:40:17   -5.205990     3.3e+02
iter:  85  14:40:19   -4.414648     2.6e+03
iter:  86  14:40:22   -3.575096     3.2e+03
iter:  87  14:40:24   -2.146318     7.8e+03
iter:  88  14:40:26   -0.399117     1.3e+04
iter:  89  14:40:29    0.255434     1.3e+04
iter:  90  14:40:31   -0.389945     1.3e+04
iter:  91  14:40:33   -2.169860     7.7e+03
iter:  92  14:40:36   -3.882423     2.3e+03
iter:  93  14:40:38   -4.366196     2.7e+03
iter:  94  14:40:41   -5.210295     3.2e+02
iter:  95  14:40:43   -4.265071     3.0e+03
iter:  96  14:40:46   -3.938143     2.1e+03
iter:  97  14:40:49   -2.055844     8.1e+03
iter:  98  14:40:51   -0.226158     1.3e+04
iter:  99  14:40:54    0.059791     1.2e+04
iter: 100  14:40:56   -0.219151     1.3e+04
iter: 101  14:40:59   -2.083192     8.0e+03
iter: 102  14:41:01   -4.006186     1.9e+03
iter: 103  14:41:03   -4.265434     3.0e+03
iter: 104  14:41:06   -3.984982     2.0e+03
iter: 105  14:41:08   -2.192978     7.1e+03
iter: 106  14:41:10   -0.064694     1.3e+04
iter: 107  14:41:13   -0.190316     1.1e+04
iter: 108  14:41:15   -0.060344     1.3e+04
iter: 109  14:41:17   -2.650803     5.8e+03
iter: 110  14:41:20   -3.861077     2.3e+03
iter: 111  14:41:22   -4.294400     1.4e+03
iter: 112  14:41:24   -3.809960     2.4e+03
iter: 113  14:41:27   -2.850036     5.2e+03
iter: 114  14:41:29   -0.110513     1.2e+04
iter: 115  14:41:31   -0.252571     1.1e+04
iter: 116  14:41:34   -0.116183     1.2e+04
iter: 117  14:41:36   -3.186065     4.3e+03
iter: 118  14:41:38   -3.529058     3.2e+03
iter: 119  14:41:41   -4.333967     1.3e+03
iter: 120  14:41:43   -3.447897     3.4e+03
iter: 121  14:41:45   -3.324175     3.9e+03
iter: 122  14:41:48   -0.118977     1.2e+04
iter: 123  14:41:50   -0.246413     1.1e+04
iter: 124  14:41:52   -0.104773     1.2e+04
iter: 125  14:41:55   -3.549501     3.2e+03
iter: 126  14:41:57   -3.338107     4.5e+03
iter: 127  14:41:59   -4.332971     1.3e+03
iter: 128  14:42:02   -3.300814     4.6e+03
iter: 129  14:42:04   -3.631446     3.0e+03
iter: 130  14:42:07   -0.052489     1.2e+04
iter: 131  14:42:09   -0.166234     1.1e+04
iter: 132  14:42:11   -0.459084     1.2e+04
iter: 133  14:42:14   -3.762836     2.6e+03
iter: 134  14:42:16   -3.336875     4.5e+03
iter: 135  14:42:18   -4.287546     1.5e+03
iter: 136  14:42:21   -3.299693     4.7e+03
iter: 137  14:42:23   -3.784459     2.5e+03
iter: 138  14:42:25   -0.992522     1.0e+04
iter: 139  14:42:28    0.016223     1.2e+04
iter: 140  14:42:30   -0.306860     1.1e+04
iter: 141  14:42:32    0.071947     1.2e+04
iter: 142  14:42:35   -1.581544     8.7e+03
iter: 143  14:42:37   -3.779660     2.5e+03
iter: 144  14:42:39   -3.389358     4.4e+03
iter: 145  14:42:42   -4.286590     1.9e+03
iter: 146  14:42:44   -3.351215     4.5e+03
iter: 147  14:42:46   -3.730658     2.6e+03
iter: 148  14:42:49   -1.966523     7.6e+03
iter: 149  14:42:51    0.293674     1.3e+04
iter: 150  14:42:54   -0.002823     1.1e+04
iter: 151  14:42:56    0.369460     1.3e+04
iter: 152  14:42:58   -2.412352     6.4e+03
iter: 153  14:43:01   -3.528846     3.2e+03
iter: 154  14:43:03   -3.541204     3.5e+03
iter: 155  14:43:05   -4.349125     1.7e+03
iter: 156  14:43:08   -3.506773     3.6e+03
iter: 157  14:43:10   -3.414860     3.5e+03
iter: 158  14:43:13   -2.704816     5.5e+03
iter: 159  14:43:15    0.676442     1.4e+04
iter: 160  14:43:17    0.411461     1.2e+04
iter: 161  14:43:20    0.771366     1.4e+04
iter: 162  14:43:22   -3.017033     4.7e+03
iter: 163  14:43:24   -3.045530     4.5e+03
iter: 164  14:43:27   -3.829642     2.7e+03
iter: 165  14:43:29   -4.414223     1.5e+03
iter: 166  14:43:31   -3.801188     2.8e+03
iter: 167  14:43:34   -2.871127     4.9e+03
iter: 168  14:43:36   -3.217183     4.1e+03
iter: 169  14:43:38    1.157959     1.5e+04
iter: 170  14:43:41    0.933926     1.4e+04
iter: 171  14:43:43    1.264582     1.6e+04
iter: 172  14:43:45   -3.408262     3.6e+03
iter: 173  14:43:48   -2.356434     6.4e+03
iter: 174  14:43:50   -4.062796     2.0e+03
iter: 175  14:43:52   -4.481226     1.4e+03
iter: 176  14:43:55   -4.041603     2.1e+03
iter: 177  14:43:57   -2.123890     7.0e+03
iter: 178  14:43:59   -3.515863     3.2e+03
iter: 179  14:44:02    0.373309     1.4e+04
iter: 180  14:44:04    1.556051     1.5e+04
iter: 181  14:44:07    0.039303     1.3e+04
iter: 182  14:44:09   -3.596605     3.0e+03
iter: 183  14:44:11   -2.124665     7.9e+03
iter: 184  14:44:13   -4.242373     1.5e+03
iter: 185  14:44:16   -4.548846     1.2e+03
iter: 186  14:44:18   -4.228761     1.6e+03
iter: 187  14:44:20   -2.077869     8.1e+03
iter: 188  14:44:23   -3.611708     2.9e+03
iter: 189  14:44:25   -0.728365     1.1e+04
iter: 190  14:44:28    2.265632     1.7e+04
iter: 191  14:44:30   -0.998852     1.0e+04
iter: 192  14:44:32   -3.591794     3.0e+03
iter: 193  14:44:35   -2.212934     7.7e+03
iter: 194  14:44:37   -4.368035     1.2e+03
iter: 195  14:44:39   -2.186912     7.8e+03
iter: 196  14:44:42   -3.554796     3.1e+03
iter: 197  14:44:44   -1.420483     8.9e+03
iter: 198  14:44:46    2.607920     1.8e+04
iter: 199  14:44:49   -1.653461     8.3e+03
iter: 200  14:44:51   -3.455434     3.3e+03
iter: 201  14:44:53   -2.320525     7.4e+03
iter: 202  14:44:56   -4.436365     1.0e+03
iter: 203  14:44:59   -2.292598     7.5e+03
iter: 204  14:45:01   -3.374931     3.5e+03
iter: 205  14:45:04   -2.017600     7.3e+03
iter: 206  14:45:06    3.009562     1.9e+04
iter: 207  14:45:09   -2.209268     6.8e+03
iter: 208  14:45:11   -3.200472     4.0e+03
iter: 209  14:45:13   -2.422073     7.1e+03
iter: 210  14:45:16   -4.455463     9.6e+02
iter: 211  14:45:18   -2.393997     7.2e+03
iter: 212  14:45:20   -3.078521     4.3e+03
iter: 213  14:45:23   -2.510912     6.0e+03
iter: 214  14:45:25    3.467769     2.0e+04
iter: 215  14:45:27   -2.662221     5.6e+03
iter: 216  14:45:30   -2.833940     5.0e+03
iter: 217  14:45:32   -2.520460     6.9e+03
iter: 218  14:45:34   -4.431840     1.0e+03
iter: 219  14:45:37   -2.492554     6.9e+03
iter: 220  14:45:39   -2.672237     5.4e+03
iter: 221  14:45:42   -2.899687     4.9e+03
iter: 222  14:45:44    2.895839     2.0e+04
iter: 223  14:45:46   -3.012142     4.6e+03
iter: 224  14:45:48   -2.362230     6.2e+03
iter: 225  14:45:51   -2.616882     6.6e+03
iter: 226  14:45:53   -4.370104     1.2e+03
iter: 227  14:45:55   -2.589493     6.7e+03
iter: 228  14:45:58   -2.162374     6.8e+03
iter: 229  14:46:00   -3.184983     4.1e+03
iter: 230  14:46:03    1.865434     1.7e+04
iter: 231  14:46:05   -3.260350     3.9e+03
iter: 232  14:46:07   -1.791348     7.8e+03
iter: 233  14:46:10   -2.853610     5.4e+03
iter: 234  14:46:12   -4.273639     1.5e+03
iter: 235  14:46:14   -2.832958     5.4e+03
iter: 236  14:46:17   -1.554726     8.4e+03
iter: 237  14:46:19   -3.368781     3.6e+03
iter: 238  14:46:21    0.927512     1.5e+04
iter: 239  14:46:24   -3.408963     3.5e+03
iter: 240  14:46:26   -1.126810     9.6e+03
iter: 241  14:46:28   -3.169006     4.5e+03
iter: 242  14:46:31   -4.218837     2.1e+03
iter: 243  14:46:33   -3.149884     4.5e+03
iter: 244  14:46:35   -0.854585     1.0e+04
iter: 245  14:46:38   -3.453530     3.3e+03
iter: 246  14:46:40    0.083698     1.3e+04
iter: 247  14:46:42   -3.460504     3.3e+03
iter: 248  14:46:45   -0.713922     1.2e+04
iter: 249  14:46:47   -3.449372     3.7e+03
iter: 250  14:46:49   -4.284060     2.0e+03
iter: 251  14:46:52   -3.432231     3.8e+03
iter: 252  14:46:54   -0.726227     1.2e+04
iter: 253  14:46:58   -3.441920     3.3e+03
iter: 254  14:47:00   -0.665410     1.1e+04
iter: 255  14:47:05   -3.417697     3.4e+03
iter: 256  14:47:07   -0.835074     1.1e+04
iter: 257  14:47:09   -3.696416     3.0e+03
iter: 258  14:47:12   -4.346525     1.8e+03
iter: 259  14:47:14   -3.681488     3.1e+03
iter: 260  14:47:16   -0.850894     1.1e+04
iter: 261  14:47:19   -3.336782     3.6e+03
iter: 262  14:47:21   -1.319902     9.0e+03
iter: 263  14:47:23   -3.283376     3.7e+03
iter: 264  14:47:26   -0.959212     1.1e+04
iter: 265  14:47:28   -3.911291     2.4e+03
iter: 266  14:47:30   -4.405996     1.6e+03
iter: 267  14:47:33   -3.898599     2.5e+03
iter: 268  14:47:35   -0.978624     1.1e+04
iter: 269  14:47:38   -3.141057     4.1e+03
iter: 270  14:47:40   -1.880341     7.6e+03
iter: 271  14:47:42   -3.060470     4.3e+03
iter: 272  14:47:45   -1.086137     1.1e+04
iter: 273  14:47:47   -4.094735     1.9e+03
iter: 274  14:47:49   -4.462135     1.5e+03
iter: 275  14:47:52   -4.084015     2.0e+03
iter: 276  14:47:54   -1.108846     1.1e+04
iter: 277  14:47:56   -2.857905     4.8e+03
iter: 278  14:47:58   -2.347549     6.3e+03
iter: 279  14:48:01   -2.752120     5.1e+03
iter: 280  14:48:03   -1.215252     1.0e+04
iter: 281  14:48:05   -4.247122     1.5e+03
iter: 282  14:48:08   -4.613637     6.8e+02
iter: 283  14:48:10   -4.237073     1.5e+03
iter: 284  14:48:12   -1.239277     1.0e+04
iter: 285  14:48:15   -2.491603     5.8e+03
iter: 286  14:48:17   -2.721865     5.3e+03
iter: 287  14:48:20   -2.362651     6.1e+03
iter: 288  14:48:22   -1.344309     1.0e+04
iter: 289  14:48:24   -4.368036     1.2e+03
iter: 290  14:48:26   -4.809207     1.7e+02
iter: 291  14:48:29   -5.122306     6.2e+02
iter: 292  14:48:31   -4.843106     5.9e+02
iter: 293  14:48:33   -4.166896     2.5e+03
iter: 294  14:48:36   -4.830285     6.3e+02
iter: 295  14:48:38   -4.169434     2.5e+03
iter: 296  14:48:40   -4.836796     6.1e+02
iter: 297  14:48:43   -5.140431     5.8e+02
iter: 298  14:48:45   -4.823405     1.4e+02
iter: 299  14:48:48   -5.137318     5.9e+02
iter: 300  14:48:50   -4.828411     1.3e+02
iter: 301  14:48:52   -5.109554     6.6e+02
iter: 302  14:48:55   -4.855756     5.6e+02
iter: 303  14:48:57   -4.283176     2.2e+03
iter: 304  14:48:59   -4.857998     5.5e+02
iter: 305  14:49:02   -5.104754     6.7e+02
iter: 306  14:49:04   -4.850532     8.8e+01
iter: 307  14:49:06   -4.460610     9.3e+02
iter: 308  14:49:09   -4.846301     1.1e+02
iter: 309  14:49:11   -5.099036     6.9e+02
iter: 310  14:49:13   -4.832310     6.3e+02
iter: 311  14:49:16   -5.091715     7.1e+02
iter: 312  14:49:19   -4.824551     1.8e+02
iter: 313  14:49:22   -4.493313     8.4e+02
iter: 314  14:49:24   -2.287619     7.5e+03
iter: 315  14:49:26   -3.463583     3.3e+03
iter: 316  14:49:29   -0.911921     9.5e+03
iter: 317  14:49:31   -1.911810     6.7e+03
iter: 318  14:49:33   -0.755943     9.9e+03
iter: 319  14:49:36   -3.443689     3.4e+03
iter: 320  14:49:38   -2.217023     7.7e+03
iter: 321  14:49:40   -4.483405     8.8e+02
iter: 322  14:49:43   -4.552561     1.3e+03
iter: 323  14:49:45   -4.487086     8.7e+02
iter: 324  14:49:47   -4.523072     1.4e+03
iter: 325  14:49:50   -4.896812     3.8e+02
iter: 326  14:49:52   -4.959629     1.0e+03
iter: 327  14:49:55   -4.890726     4.0e+02
iter: 328  14:49:57   -4.529315     1.3e+03
iter: 329  14:49:59   -4.526317     7.6e+02
iter: 330  14:50:02   -2.377141     7.3e+03
iter: 331  14:50:04   -4.520565     7.8e+02
iter: 332  14:50:06   -2.283498     7.5e+03
iter: 333  14:50:09   -3.234270     3.9e+03

Unoccupied orbitals did not converge after 333 iterations

Converged after 147 iterations.

Dipole moment: (-0.000010, -0.000001, 0.000001) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.330110)
   1 C  ( 0.000000,  0.000000, -0.330110)
   2 H  ( 0.000000,  0.000000,  0.017791)
   3 H  ( 0.000000,  0.000000,  0.019840)
   4 H  ( 0.000000,  0.000000,  0.019841)
   5 H  ( 0.000000,  0.000000,  0.017791)

Energy contributions relative to reference atoms: (reference = -2105.216880)

Kinetic:        +34.437495
Potential:      -32.398496
External:        +0.000000
XC:             -29.345026
Entropy (-ST):   +0.000000
Local:           +0.090993
SIC:             +2.363229
--------------------------
Free energy:    -24.851804
Extrapolated:   -24.851804

Spin contamination: 0.122912 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -26.08279    1.00000    -26.13206    1.00000
    1    -20.57035    1.00000    -20.64989    1.00000
    2    -18.03976    1.00000    -17.63184    1.00000
    3    -16.84237    1.00000    -16.51536    1.00000
    4    -14.88199    1.00000    -14.47705    1.00000
    5     -5.48518    0.00000    -13.21330    1.00000
    6      0.06178    0.00000     -6.92408    1.00000
    7      0.32314    0.00000     -0.00104    0.00000
    8      0.37846    0.00000      0.43912    0.00000
    9      0.46066    0.00000      0.54749    0.00000
   10      0.76358    0.00000      0.89462    0.00000
   11      0.81145    0.00000      0.96981    0.00000
   12      0.97828    0.00000      1.01714    0.00000
   13      1.15873    0.00000      1.34618    0.00000
   14      1.17460    0.00000      6.98804    0.00000
   15      1.22632    0.00000    213.07366    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
    3    -22.23113    1.00000    4    -20.98673    1.00000
    4    -18.55222    1.00000    0    -18.08325    1.00000
    0    -18.55222    1.00000    2    -18.08324    1.00000
    2    -18.54084    1.00000    5    -16.87279    1.00000
    1    -18.54084    1.00000    3    -16.87277    1.00000
    5     -5.44528    0.00000    6    -12.32240    1.00000
    7      0.23723    0.00000    1    -12.32240    1.00000
    6      0.45282    0.00000   13      2.21101    0.00000
   14      0.78054    0.00000   10      5.12782    0.00000
   10      0.78814    0.00000   14      7.00963    0.00000
    9      0.80188    0.00000   12     12.83813    0.00000
   12      0.83295    0.00000    9     13.98771    0.00000
   13      0.84561    0.00000    8     14.49957    0.00000
    8      0.84922    0.00000   11     33.37668    0.00000
   11      0.85065    0.00000   15     51.93763    0.00000
   15      0.85804    0.00000    7     84.28685    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.561794  -9.680214  -0.118421    1.000  1.000
band:   1    9.562494  -9.680788  -0.118294    1.000  1.000
band:   2    9.562493  -9.680787  -0.118294    1.000  1.000
band:   3   10.587661 -10.806983  -0.219323    1.000  1.000
band:   4    9.561794  -9.680214  -0.118421    1.000  1.000
---------------------------------------------------------
Total       48.836235 -49.528987  -0.692752


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    8.883358  -9.027614  -0.144256    1.000  1.000
band:   1    6.974243  -7.364037  -0.389794    1.000  1.000
band:   2    8.883355  -9.027611  -0.144256    1.000  1.000
band:   3    8.467353  -8.655394  -0.188042    1.000  1.000
band:   4    9.255382  -9.481675  -0.226293    1.000  1.000
band:   5    8.467362  -8.655403  -0.188041    1.000  1.000
band:   6    6.974240  -7.364035  -0.389794    1.000  1.000
---------------------------------------------------------
Total       57.905292 -59.575769  -1.670477


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.439     0.439   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 5.536     0.024   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:                                0.085     0.085   0.0% |
 Hartree integrate/restrict:                 0.179     0.179   0.0% |
 Poisson:                                    1.129     0.059   0.0% |
  Communicate from 1D:                       0.160     0.160   0.0% |
  Communicate from 2D:                       0.135     0.135   0.0% |
  Communicate to 1D:                         0.164     0.164   0.0% |
  Communicate to 2D:                         0.265     0.265   0.0% |
  FFT 1D:                                    0.178     0.178   0.0% |
  FFT 2D:                                    0.168     0.168   0.0% |
 XC 3D grid:                                 4.092     4.092   0.0% |
 vbar:                                       0.027     0.027   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               74556.384    55.402   0.1% |
 Apply hamiltonian:                          0.483     0.483   0.0% |
 Direct Minimisation step:               73619.252   235.348   0.3% |
  Get Search Direction:                   1107.832  1107.832   1.5% ||
  Gradient unoccupied orbitals:            198.714    74.493   0.1% |
   Apply hamiltonian:                       81.372    81.372   0.1% |
   Orthonormalize:                          42.849     0.128   0.0% |
    calc_s_matrix:                           9.381     9.381   0.0% |
    inverse-cholesky:                        3.413     3.413   0.0% |
    projections:                             0.060     0.060   0.0% |
    rotate_psi_s:                           29.868    29.868   0.0% |
  Inner loop:                            72047.891   937.944   1.3% ||
   Density:                                 33.276     0.004   0.0% |
    Atomic density matrices:                 6.569     6.569   0.0% |
    Mix:                                    20.866    20.866   0.0% |
    Multipole moments:                       2.154     2.154   0.0% |
    Pseudo density:                          3.682     3.678   0.0% |
     Symmetrize density:                     0.004     0.004   0.0% |
   Energy and gradients:                 57517.219   349.540   0.5% |
    KS e/g grid calculations:             3435.410   130.208   0.2% |
     Apply hamiltonian:                   3305.202  3305.202   4.4% |-|
    SIC e/g grid calculations:           53227.495   359.775   0.5% |
     Get Pseudo Potential:               46105.482 46105.482  61.7% |------------------------|
     PAW:                                 6762.237  6762.237   9.1% |---|
    Unitary gradients:                     504.774   504.774   0.7% |
   Hamiltonian:                            411.836     0.510   0.0% |
    Atomic:                                  0.037     0.037   0.0% |
     XC Correction:                          0.001     0.001   0.0% |
    Calculate atomic Hamiltonians:           0.062     0.062   0.0% |
    Communicate:                             8.583     8.583   0.0% |
    Hartree integrate/restrict:             12.710    12.710   0.0% |
    New Kinetic Energy:                     45.380    45.380   0.1% |
    Poisson:                                70.239     3.124   0.0% |
     Communicate from 1D:                   12.076    12.076   0.0% |
     Communicate from 2D:                   12.123    12.123   0.0% |
     Communicate to 1D:                      9.479     9.479   0.0% |
     Communicate to 2D:                     15.098    15.098   0.0% |
     FFT 1D:                                 7.381     7.381   0.0% |
     FFT 2D:                                10.958    10.958   0.0% |
    XC 3D grid:                            272.769   272.769   0.4% |
    vbar:                                    1.546     1.546   0.0% |
   Unitary matrix:                           3.414     3.414   0.0% |
   Update Kohn-Sham energy:              13144.192     0.321   0.0% |
    Density:                               924.755     0.142   0.0% |
     Atomic density matrices:              145.887   145.887   0.2% |
     Mix:                                  598.405   598.405   0.8% |
     Multipole moments:                     58.136    58.136   0.1% |
     Pseudo density:                       122.184   121.995   0.2% |
      Symmetrize density:                    0.190     0.190   0.0% |
    Hamiltonian:                         12219.117    15.253   0.0% |
     Atomic:                                 1.530     1.512   0.0% |
      XC Correction:                         0.018     0.018   0.0% |
     Calculate atomic Hamiltonians:          1.637     1.637   0.0% |
     Communicate:                          272.385   272.385   0.4% |
     Hartree integrate/restrict:           371.681   371.681   0.5% |
     New Kinetic Energy:                  1316.005  1316.005   1.8% ||
     Poisson:                             2093.563    92.539   0.1% |
      Communicate from 1D:                 353.833   353.833   0.5% |
      Communicate from 2D:                 350.856   350.856   0.5% |
      Communicate to 1D:                   289.091   289.091   0.4% |
      Communicate to 2D:                   436.118   436.118   0.6% |
      FFT 1D:                              235.357   235.357   0.3% |
      FFT 2D:                              335.769   335.769   0.4% |
     XC 3D grid:                          8100.786  8100.786  10.8% |---|
     vbar:                                  46.276    46.276   0.1% |
   projections:                              0.009     0.009   0.0% |
  Orthonormalize:                           29.467     0.081   0.0% |
   calc_s_matrix:                            5.018     5.018   0.0% |
   inverse-cholesky:                        10.261    10.261   0.0% |
   projections:                              0.028     0.028   0.0% |
   rotate_psi_s:                            14.079    14.079   0.0% |
 Initial Localization:                     864.448    34.823   0.0% |
  Inner loop:                              829.625     4.657   0.0% |
   Energy and gradients:                   824.958     1.258   0.0% |
    SIC e/g grid calculations:             819.681     2.467   0.0% |
     Get Pseudo Potential:                 762.368   762.368   1.0% |
     PAW:                                   54.845    54.845   0.1% |
    Unitary gradients:                       4.020     4.020   0.0% |
   Unitary matrix:                           0.010     0.010   0.0% |
 Inner loop:                                12.084     0.993   0.0% |
  Energy and gradients:                      9.202     0.068   0.0% |
   KS e/g grid calculations:                 0.398     0.025   0.0% |
    Apply hamiltonian:                       0.373     0.373   0.0% |
   SIC e/g grid calculations:                8.674     0.134   0.0% |
    Get Pseudo Potential:                    6.380     6.380   0.0% |
    PAW:                                     2.160     2.160   0.0% |
   Unitary gradients:                        0.061     0.061   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.889     0.000   0.0% |
   Density:                                  0.121     0.000   0.0% |
    Atomic density matrices:                 0.025     0.025   0.0% |
    Mix:                                     0.060     0.060   0.0% |
    Multipole moments:                       0.010     0.010   0.0% |
    Pseudo density:                          0.026     0.026   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.767     0.004   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.056     0.056   0.0% |
    Hartree integrate/restrict:              0.071     0.071   0.0% |
    New Kinetic Energy:                      0.132     0.132   0.0% |
    Poisson:                                 0.321     0.014   0.0% |
     Communicate from 1D:                    0.049     0.049   0.0% |
     Communicate from 2D:                    0.038     0.038   0.0% |
     Communicate to 1D:                      0.051     0.051   0.0% |
     Communicate to 2D:                      0.069     0.069   0.0% |
     FFT 1D:                                 0.036     0.036   0.0% |
     FFT 2D:                                 0.064     0.064   0.0% |
    XC 3D grid:                              1.171     1.171   0.0% |
    vbar:                                    0.011     0.011   0.0% |
 Orthonormalize:                             0.403     0.000   0.0% |
  Orthonormalize:                            0.403     0.000   0.0% |
   calc_s_matrix:                            0.080     0.080   0.0% |
   inverse-cholesky:                         0.107     0.107   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.216     0.216   0.0% |
 SIC e/g grid calculations:                  4.312     0.096   0.0% |
  Get Pseudo Potential:                      3.130     3.130   0.0% |
  PAW:                                       1.086     1.086   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     130.955   130.955   0.2% |
-------------------------------------------------------------------
Total:                                             74693.316 100.0%

Memory usage: 3.90 GiB
Date: Fri Aug 18 14:51:18 2023
