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

User:   aes38@compute-78
Date:   Fri Aug 25 14:15:29 2023
Arch:   x86_64
Pid:    812752
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicfromlcao/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/ground.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: False,
                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: fixed-uniform}
  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 

Occupation numbers: # Uniform distribution of occupation numbers 

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: 335.84 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:
  convergence: {eigenstates: 1e-06}
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: True,
                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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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: 1245.12 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
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
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       /      |                                                |  
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    /         |                                                |  
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 *            |                                                |  
 |            |                                                |  
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 |            |                                                |  
 |            |                                                |  
 |            |                  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

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 14:24:47   -18.383075  +0.31  -6.29c   +0.0000
iter:   2 14:32:18   -18.682491  +0.17  -4.90c   +0.0000
iter:   3 14:37:23   -18.742137  +0.78  -4.59c   +0.0000
iter:   4 14:55:28   -19.413476  +1.51  -5.30c   +0.0000
iter:   5 15:04:06   -19.714279  +1.58  -5.91c   +0.0000
iter:   6 15:12:52   -18.191354  +2.64  -5.65c   -0.0000
iter:   7 15:20:04   -20.109106  +0.76  -5.18c   -0.0000
iter:   8 15:27:41   -20.124926  +1.08  -4.68c   -0.0000
iter:   9 15:34:35   -20.163731  +1.21  -4.55c   -0.0000
iter:  10 15:43:23   -17.043121  +2.87  -5.55c   -0.0000
iter:  11 15:51:21   -20.205642  +1.36  -5.52c   -0.0000
iter:  12 15:58:17   -20.324205  -0.01  -5.63c   -0.0000
iter:  13 16:04:56   -20.294580  +1.09  -5.41c   -0.0000
iter:  14 16:12:39   -20.352923  +0.61  -5.96c   -0.0000
iter:  15 16:18:39   -20.324710  +1.03  -5.31c   -0.0000
iter:  16 16:26:18   -20.358468  +0.83  -5.42c   -0.0000
iter:  17 16:31:37   -20.385095  +0.17  -6.42c   -0.0000
iter:  18 16:39:19   -20.391350  -0.22  -5.05c   -0.0000
iter:  19 16:46:21   -20.373531  +0.77  -4.79c   -0.0000
iter:  20 16:53:28   -20.397414  -0.19  -4.47c   -0.0000
iter:  21 16:59:01   -20.399179  -0.17  -5.62c   -0.0000
iter:  22 17:01:56   -20.392304  +0.44  -5.27c   -0.0000
iter:  23 17:04:01   -20.400495  -0.03  -5.48c   -0.0000
iter:  24 17:06:39   -20.405099  -0.62  -3.87    -0.0000
iter:  25 17:09:41   -20.389657  +0.58  -4.49c   -0.0000
iter:  26 17:12:11   -20.368407  +0.95  -5.19c   -0.0000
iter:  27 17:14:17   -20.407227  -0.34  -5.57c   -0.0000
iter:  28 17:16:21   -20.410109  -1.11  -4.85c   -0.0000
iter:  29 17:18:57   -20.409701c -0.42  -4.81c   -0.0000
iter:  30 17:21:47   -20.401095  +0.42  -5.09c   -0.0000
iter:  31 17:22:31   -20.411178  -0.91  -5.52c   +0.0000
iter:  32 17:25:21   -20.411677  -1.45  -4.67c   +0.0000
iter:  33 17:28:28   -20.411333c -0.86  -4.85c   +0.0000
iter:  34 17:31:44   -20.409995c -0.31  -5.17c   -0.0000
iter:  35 17:33:32   -20.411452c -0.92  -5.13c   -0.0000
iter:  36 17:33:59   -20.412003c -2.01  -5.49c   -0.0000
iter:  37 17:34:56   -20.412074c -2.00  -4.68c   -0.0000
iter:  38 17:35:28   -20.412084c -1.87  -5.59c   -0.0000
iter:  39 17:37:22   -20.410116c -0.32  -5.06c   -0.0000
iter:  40 17:37:49   -20.412111c -2.18  -5.61c   -0.0000
iter:  41 17:38:03   -20.412142c -3.17  -4.30c   -0.0000
iter:  42 17:38:35   -20.412133c -2.45  -5.92c   -0.0000
iter:  43 17:38:49   -20.412099c -1.90  -3.79    -0.0000
iter:  44 17:39:03   -20.412148c -2.79  -3.66    -0.0000
iter:  45 17:41:02   -20.412160c -3.15  -5.87c   -0.0000
iter:  46 17:41:16   -20.412053c -1.56  -3.64    -0.0000
iter:  47 17:41:30   -20.412172c -2.86  -4.09c   -0.0000
iter:  48 17:41:44   -20.412179c -3.96  -4.50c   -0.0000
iter:  49 17:41:58   -20.412181c -3.67  -4.40c   -0.0000
iter:  50 17:42:13   -20.412181c -3.14  -4.30c   -0.0000
iter:  51 17:42:27   -20.412178c -2.68  -4.14c   -0.0000
iter:  52 17:42:42   -20.412187c -3.77  -4.58c   -0.0000
iter:  53 17:42:56   -20.412187c -3.74  -4.66c   -0.0000
iter:  54 17:44:08   -20.412187c -3.53  -4.53c   -0.0000
iter:  55 17:44:22   -20.412184c -3.07  -4.37c   -0.0000
iter:  56 17:44:36   -20.412187c -3.94  -4.85c   -0.0000
iter:  57 17:44:51   -20.412186c -4.13  -4.53c   -0.0000
iter:  58 17:46:22   -20.412185c -3.87  -5.25c   -0.0000
iter:  59 17:46:36   -20.412181c -3.55  -4.30c   -0.0000
iter:  60 17:48:41   -20.412178c -3.62  -5.32c   -0.0000
iter:  61 17:48:55   -20.412176c -3.96  -4.60c   -0.0000
iter:  62 17:50:11   -20.412172c -4.20  -5.38c   -0.0000
iter:  63 17:51:28   -20.412150c -2.91  -4.66c   -0.0000
iter:  64 17:54:25   -20.412129c -2.78  -5.24c   -0.0000
iter:  65 17:57:37   -20.412020c -1.89  -2.10    -0.0000
iter:  66 18:08:27   -20.474999  +1.05  -1.98    -0.0000
iter:  67 18:10:47   -22.275598  +1.33  -1.86    -0.0000
iter:  68 18:14:52   -20.197529  -0.05  -14.71c   +0.0000
iter:  69 18:17:53   -20.836111  -0.18  -15.40c   -0.0000
iter:  70 18:19:52   -20.196215  -0.06  -15.30c   -0.0000
iter:  71 18:38:02   -20.223786  -0.11  -1.95    -0.0000
iter:  72 18:41:56   -21.230801  +0.21  -14.52c   -0.0000
iter:  73 18:46:16   -19.842072  -0.10  -15.44c   -0.0000
iter:  74 18:50:18   -20.558214  -0.18  -15.23c   -0.0000
iter:  75 18:52:25   -20.405680  +0.04  -15.33c   -0.0000
iter:  76 19:13:05   -20.621756  -0.51  -2.01    +0.0000
iter:  77 19:15:55   -20.238296  +0.05  -14.84c   +0.0000
iter:  78 19:17:46   -20.402438  -0.00  -15.32c   -0.0000
iter:  79 19:20:50   -20.234287  +0.21  -15.38c   -0.0000
iter:  80 19:23:03   -20.041539  -0.05  -15.22c   -0.0000
iter:  81 19:27:14   -21.069338  +0.14  -15.44c   -0.0000
iter:  82 19:31:22   -20.692611  +0.03  -15.34c   -0.0000
iter:  83 19:34:23   -21.086703  -0.04  -15.46c   -0.0000
iter:  84 19:37:38   -19.196866  +0.34  -15.02c   -0.0000
iter:  85 19:41:41   -21.320771  +0.20  -15.27c   +0.0000
iter:  86 19:43:34   -20.614992  +0.24  -15.46c   -0.0000
iter:  87 19:47:44   -21.285809  +0.68  -15.40c   -0.0000
iter:  88 19:50:51   -20.609500  +0.48  -15.31c   -0.0000
iter:  89 19:59:13   -19.978662  +0.19  -15.40c   -0.0000
iter:  90 20:01:13   -22.286947  +0.31  -15.30c   -0.0000
iter:  91 20:03:45   -20.117166  +0.22  -14.71c   -0.0000
iter:  92 20:05:51   -21.490948  +0.74  -15.17c   -0.0000
iter:  93 20:12:13   -20.496987  +0.33  -15.59c   -0.0000
iter:  94 20:14:11   -20.442204  +0.42  -15.09c   -0.0000
iter:  95 20:16:07   -20.002540  +0.71  -15.43c   -0.0000
iter:  96 20:18:11   -19.402266  +1.03  -15.13c   -0.0000
iter:  97 20:20:10   -19.416044  +1.64  -15.13c   -0.0000
iter:  98 20:23:09   -20.479180  +1.43  -14.97c   -0.0000
iter:  99 20:26:15   -20.503785  +1.50  -15.41c   -0.0000
iter: 100 20:29:29   -20.505066  +1.59  -15.23c   -0.0000
iter: 101 20:32:43   -20.156450  +1.40  -14.94c   -0.0000
iter: 102 20:34:41   -19.266395  +2.09  -15.41c   -0.0000
iter: 103 20:36:47   -20.564679  +1.69  -15.17c   +0.0000
iter: 104 20:38:43   -18.862060  +1.99  -14.98c   -0.0000
iter: 105 20:40:40   -19.256429  +2.41  -15.36c   -0.0000
iter: 106 20:43:48   -20.293788  +1.47  -15.40c   -0.0000
iter: 107 20:45:45   -19.583195  +2.19  -15.23c   +0.0000
iter: 108 20:53:10   -20.138385  +2.01  -15.03c   -0.0000
iter: 109 20:55:07   -19.150245  +2.53  -15.24c   -0.0000
iter: 110 20:57:08   -17.358909  +2.76  -15.02c   +0.0000
iter: 111 20:59:05   -14.550720  +3.14  -15.34c   -0.0000
iter: 112 21:10:06   -17.684130  +2.36  -4.51c   -0.0000
iter: 113 21:11:26   -19.705484  +0.54  -2.03    -0.0000
iter: 114 21:34:13   -20.428452  -0.29  -1.96    +0.0000
iter: 115 21:36:18   -20.317444  -0.40  -1.96    +0.0000
iter: 116 21:40:04   -20.915397  +1.04  -14.64c   +0.0000
iter: 117 21:42:08   -19.842529  +1.00  -15.07c   -0.0000
iter: 118 21:44:02   -20.181623  +1.71  -15.29c   -0.0000
iter: 119 21:54:31   -20.558090  +1.75  -15.42c   -0.0000
iter: 120 21:56:40   -20.513053  +1.89  -15.15c   +0.0000
iter: 121 21:58:39   -21.785512  +2.05  -15.20c   -0.0000
iter: 122 22:00:53   -19.768518  +2.27  -15.34c   -0.0000
iter: 123 22:21:38   -20.116237  +0.25  -1.99    -0.0000
iter: 124 22:24:35   -16.522710  +2.81  -14.85c   +0.0000
iter: 125 22:26:39   -15.051939  +3.23  -15.12c   -0.0000
iter: 126 22:29:21   -19.741919  +1.69  -15.15c   +0.0000
iter: 127 22:32:41   -14.998935  +3.01  -15.10c   -0.0000
iter: 128 22:36:00     0.834666  +3.72  -15.41c   -0.0000
iter: 129 22:52:52   -28.355593  +1.40  -4.91c   +0.0000
iter: 130 22:56:07   -28.537855  +1.25  -4.47c   +0.0000
iter: 131 23:00:31   -29.222172  +1.25  -5.13c   +0.0000
iter: 132 23:04:07   -29.566681  +0.58  -4.45c   +0.0000
iter: 133 23:07:42   -29.632701  +0.13  -4.77c   -0.0000
iter: 134 23:09:50   -29.641530  -0.52  -5.15c   +0.0000
iter: 135 23:11:46   -29.644165  -0.58  -3.53    +0.0000
iter: 136 23:12:59   -29.645692c -1.05  -5.88c   +0.0000
iter: 137 23:14:14   -29.644840c -0.60  -5.91c   +0.0000
iter: 138 23:14:58   -29.646466c -2.83  -5.76c   +0.0000
iter: 139 23:15:35   -29.646484c -3.69  -5.84c   +0.0000
iter: 140 23:16:14   -29.646490c -3.21  -5.60c   +0.0000
iter: 141 23:16:45   -29.646485c -2.69  -5.56c   +0.0000
iter: 142 23:17:17   -29.646496c -4.61  -6.08c   +0.0000
iter: 143 23:17:49   -29.646496c -5.24  -6.29c   +0.0000
iter: 144 23:18:21   -29.646497c -5.43  -5.99c   -0.0000
iter: 145 23:18:52   -29.646497c -4.96  -6.40c   -0.0000
iter: 146 23:19:17   -29.646497c -5.56  -5.41c   -0.0000
iter: 147 23:19:48   -29.646497c -5.52  -6.20c   -0.0000
iter: 148 23:20:02   -29.646497c -5.47  -6.40c   +0.0000
iter: 149 23:20:34   -29.646497c -5.65  -6.13c   -0.0000
iter: 150 23:20:48   -29.646497c -6.45c -6.20c   -0.0000

Occupied states converged after 361 KS and 463 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  23:20:50   -0.145377     2.4e+02
iter:   2  23:20:52   -0.128477     3.0e+02
iter:   3  23:20:54   -0.115274     7.8e+01
iter:   4  23:20:56   -0.177004     1.6e+02
iter:   5  23:20:58   -0.186317     1.5e+01
iter:   6  23:21:00   -0.139979     2.7e+02
iter:   7  23:21:02   -0.128229     3.8e+01
iter:   8  23:21:04   -0.164064     7.1e+01
iter:   9  23:21:06   -0.134532     1.7e+02
iter:  10  23:21:08   -0.118974     8.7e+01
iter:  11  23:21:10   -0.169332     6.1e+02
iter:  12  23:21:12   -0.120548     1.0e+02
iter:  13  23:21:14   -0.221338     4.5e+02
iter:  14  23:21:16   -0.179031     4.9e+01
iter:  15  23:21:18   -0.128019     3.1e+02
iter:  16  23:21:20   -0.136359     4.7e+01
iter:  17  23:21:22   -0.159185     1.1e+02
iter:  18  23:21:24   -0.138091     4.6e+01
iter:  19  23:21:26   -0.163479     9.9e+01
iter:  20  23:21:28   -0.137132     4.4e+01
iter:  21  23:21:30   -0.138022     2.8e+02
iter:  22  23:21:32   -0.139040     4.5e+01
iter:  23  23:21:34   -0.164883     1.0e+02
iter:  24  23:21:36   -0.161463     1.3e+02
iter:  25  23:21:38   -0.036934     4.7e+02
iter:  26  23:21:40    0.281575     1.3e+03
iter:  27  23:21:42    0.674526     8.1e+02
iter:  28  23:21:44    0.615390     1.3e+02
iter:  29  23:21:46    1.022612     1.3e+03
iter:  30  23:21:48    0.690953     1.7e+02
iter:  31  23:21:50    1.521278     1.8e+03
iter:  32  23:21:52    1.816520     2.0e+03
iter:  33  23:21:54    2.136777     2.2e+03
iter:  34  23:21:56    1.803119     2.0e+03
iter:  35  23:21:58    1.504957     1.7e+03
iter:  36  23:22:00    0.708550     1.8e+02
iter:  37  23:22:02    1.000906     1.2e+03
iter:  38  23:22:04    0.602156     1.7e+02
iter:  39  23:22:06    0.667984     8.1e+02
iter:  40  23:22:08    0.226796     1.2e+03
iter:  41  23:22:10    0.024985     6.7e+02
iter:  42  23:22:12   -0.055425     3.4e+02
iter:  43  23:22:14    0.044872     7.2e+02
iter:  44  23:22:16    0.311275     1.4e+03
iter:  45  23:22:18    0.665904     7.8e+02
iter:  46  23:22:20    0.542684     2.0e+03
iter:  47  23:22:22    0.674445     2.4e+03
iter:  48  23:22:24    0.656119     8.5e+02
iter:  49  23:22:26    0.283078     1.3e+03
iter:  50  23:22:28    0.536278     1.8e+03
iter:  51  23:22:30    0.215276     1.2e+03
iter:  52  23:22:32    0.083403     8.7e+02
iter:  53  23:22:34    0.114350     9.1e+02
iter:  54  23:22:36    0.450662     1.6e+03
iter:  55  23:22:38    0.110375     9.1e+02
iter:  56  23:22:40    0.076424     8.4e+02
iter:  57  23:22:42    0.307360     1.3e+03
iter:  58  23:22:44    0.078787     8.5e+02
iter:  59  23:22:46    0.162472     1.1e+03
iter:  60  23:22:48    0.233199     1.1e+03
iter:  61  23:22:50    0.170842     1.1e+03
iter:  62  23:22:52    0.147091     1.0e+03
iter:  63  23:22:54    0.218547     1.2e+03
iter:  64  23:22:56    0.128255     1.0e+03
iter:  65  23:22:58    0.065244     8.0e+02
iter:  66  23:23:00    0.168854     1.1e+03
iter:  67  23:23:02    0.037866     4.1e+02
iter:  68  23:23:04    0.445819     3.9e+02
iter:  69  23:23:06    0.129920     6.4e+02
iter:  70  23:23:08    0.252916     1.2e+03
iter:  71  23:23:10    0.080351     8.7e+02
iter:  72  23:23:12    0.115605     9.1e+02
iter:  73  23:23:14   -0.087895     7.2e+01
iter:  74  23:23:16    0.520596     5.0e+02
iter:  75  23:23:18   -0.088181     6.9e+01
iter:  76  23:23:20    0.083545     8.8e+02
iter:  77  23:23:22    0.405591     1.7e+03
iter:  78  23:23:24    0.430363     1.5e+03
iter:  79  23:23:26    0.200463     8.1e+02
iter:  80  23:23:28    0.434991     4.0e+02
iter:  81  23:23:30    0.093131     5.2e+02
iter:  82  23:23:32    0.390842     1.4e+03
iter:  83  23:23:34    0.190747     1.2e+03
iter:  84  23:23:36    0.326984     1.3e+03
iter:  85  23:23:38    0.135781     6.3e+02
iter:  86  23:23:40    0.079552     5.5e+02
iter:  87  23:23:42    0.392955     1.3e+03
iter:  88  23:23:44    0.409133     3.0e+02
iter:  89  23:23:46    0.422023     3.5e+02
iter:  90  23:23:49    0.026240     3.5e+02
iter:  91  23:23:51   -0.070852     1.1e+02
iter:  92  23:23:53    0.202910     8.3e+02
iter:  93  23:23:54    0.614445     6.3e+02
iter:  94  23:23:56    0.676079     6.9e+02
iter:  95  23:23:58    0.733461     7.3e+02
iter:  96  23:24:00    0.787111     7.7e+02
iter:  97  23:24:02    0.846992     8.4e+02
iter:  98  23:24:04    0.925330     9.4e+02
iter:  99  23:24:06    1.025366     1.1e+03
iter: 100  23:24:08    1.150687     1.3e+03
iter: 101  23:24:10    1.316247     1.5e+03
iter: 102  23:24:12    1.549046     1.9e+03
iter: 103  23:24:14    1.882828     2.2e+03
iter: 104  23:24:16    2.350509     2.5e+03
iter: 105  23:24:18    2.987274     2.7e+03
iter: 106  23:24:20    3.820898     2.9e+03
iter: 107  23:24:22    3.976859     3.0e+03
iter: 108  23:24:24    4.496057     3.5e+03
iter: 109  23:24:27    4.977695     4.0e+03
iter: 110  23:24:29    6.874565     6.9e+03
iter: 111  23:24:30   10.685005     1.4e+04
iter: 112  23:24:32   15.556090     7.8e+03
iter: 113  23:24:34   17.777617     1.3e+04
iter: 114  23:24:36   20.358112     1.9e+04
iter: 115  23:24:38   23.258845     2.5e+04
iter: 116  23:24:40   26.301490     3.2e+04
iter: 117  23:24:42   29.353622     3.7e+04
iter: 118  23:24:45   32.873586     4.3e+04
iter: 119  23:24:47   36.455208     4.8e+04
iter: 120  23:24:48   40.006868     5.3e+04
iter: 121  23:24:50   43.425758     5.7e+04
iter: 122  23:24:52   46.640243     6.1e+04
iter: 123  23:24:54   49.507844     6.2e+04
iter: 124  23:24:56   52.029640     6.4e+04
iter: 125  23:24:59   54.408680     6.7e+04
iter: 126  23:25:01   56.804334     7.0e+04
iter: 127  23:25:03   59.438784     7.4e+04
iter: 128  23:25:05   62.612979     7.9e+04
iter: 129  23:25:07   66.738176     8.7e+04
iter: 130  23:25:09   72.380758     9.7e+04
iter: 131  23:25:11   80.264774     1.1e+05
iter: 132  23:25:13   91.093572     1.3e+05
iter: 133  23:25:15  105.168135     1.5e+05
iter: 134  23:25:17  122.155886     1.7e+05
iter: 135  23:25:19  141.291540     1.8e+05
iter: 136  23:25:21  155.660394     4.3e+04
iter: 137  23:25:23  147.542531     3.6e+04
iter: 138  23:25:25  141.530770     3.1e+04
iter: 139  23:25:27  138.047992     2.7e+04
iter: 140  23:25:29  137.425511     2.4e+04
iter: 141  23:25:31  139.627512     2.3e+04
iter: 142  23:25:33  144.175290     2.2e+04
iter: 143  23:25:35  150.331390     2.2e+04
iter: 144  23:25:37  157.412160     2.3e+04
iter: 145  23:25:39  164.981733     2.4e+04
iter: 146  23:25:41  172.851954     2.6e+04
iter: 147  23:25:43  180.947653     2.8e+04
iter: 148  23:25:45  189.193156     3.1e+04
iter: 149  23:25:47  197.490156     3.3e+04
iter: 150  23:25:49  205.772698     3.6e+04
iter: 151  23:25:51  214.015893     3.9e+04
iter: 152  23:25:53  222.226339     4.2e+04
iter: 153  23:25:55  230.423634     4.5e+04
iter: 154  23:25:57  238.666859     4.8e+04
iter: 155  23:25:59  247.013481     5.2e+04
iter: 156  23:26:01  255.613688     5.5e+04
iter: 157  23:26:03  264.563155     5.9e+04
iter: 158  23:26:05  274.107634     6.2e+04
iter: 159  23:26:07  284.392571     6.7e+04
iter: 160  23:26:09  295.666690     7.1e+04
iter: 161  23:26:11  308.117754     7.6e+04
iter: 162  23:26:13  321.658729     8.1e+04
iter: 163  23:26:15  336.530763     8.7e+04
iter: 164  23:26:17  352.439783     9.3e+04
iter: 165  23:26:19  369.888172     9.9e+04
iter: 166  23:26:21  388.551105     1.1e+05
iter: 167  23:26:23  408.750568     1.1e+05
iter: 168  23:26:25  430.643573     1.2e+05
iter: 169  23:26:27  451.960977     1.3e+05
iter: 170  23:26:29  473.550089     1.4e+05
iter: 171  23:26:31  496.176909     1.5e+05
iter: 172  23:26:33  520.343848     1.6e+05
iter: 173  23:26:35  545.881518     1.8e+05
iter: 174  23:26:37  572.502562     1.9e+05
iter: 175  23:26:39  600.824969     2.0e+05
iter: 176  23:26:41  630.126949     2.2e+05
iter: 177  23:26:43  661.076200     2.4e+05
iter: 178  23:26:45  693.593767     2.6e+05
iter: 179  23:26:47  727.707098     2.8e+05
iter: 180  23:26:49  764.233033     3.0e+05
iter: 181  23:26:51  802.821673     3.3e+05
iter: 182  23:26:53  842.583135     3.1e+05
iter: 183  23:26:55  878.993622     3.3e+05
iter: 184  23:26:57  917.598109     3.5e+05
iter: 185  23:26:59  959.065434     3.8e+05
iter: 186  23:27:01 1003.138682     4.1e+05
iter: 187  23:27:03 1050.546692     4.4e+05
iter: 188  23:27:05 1101.341321     4.7e+05
iter: 189  23:27:07 1156.345519     5.0e+05
iter: 190  23:27:09 1214.387093     4.7e+05
iter: 191  23:27:11 1268.961956     5.1e+05
iter: 192  23:27:13 1328.170230     5.5e+05
iter: 193  23:27:15 1393.835050     6.0e+05
iter: 194  23:27:17 1464.768268     6.5e+05
iter: 195  23:27:19 1543.735395     7.1e+05
iter: 196  23:27:21 1627.390192     7.7e+05
iter: 197  23:27:23 1721.511324     8.4e+05
iter: 198  23:27:25 1766.521751     5.5e+05
iter: 199  23:27:27 1814.399900     5.9e+05
iter: 200  23:27:29 1861.129973     6.2e+05
iter: 201  23:27:31 1918.987851     6.8e+05
iter: 202  23:27:33 1976.841299     7.3e+05
iter: 203  23:27:35 2052.702065     7.9e+05
iter: 204  23:27:37 2133.738265     8.6e+05
iter: 205  23:27:39 2228.719080     9.4e+05
iter: 206  23:27:41 2330.232506     1.0e+06
iter: 207  23:27:43 2449.975438     1.1e+06
iter: 208  23:27:45 2565.778751     1.1e+06
iter: 209  23:27:47 2722.039868     1.2e+06
iter: 210  23:27:49 2880.942271     1.3e+06
iter: 211  23:27:51 3055.886723     1.3e+06
iter: 212  23:27:53 3242.902501     1.4e+06
iter: 213  23:27:55 3434.223553     1.4e+06
iter: 214  23:27:57 3632.652986     1.4e+06
iter: 215  23:27:59 3837.905802     1.4e+06
iter: 216  23:28:01 4038.367828     1.4e+06
iter: 217  23:28:03 4250.274978     1.3e+06
iter: 218  23:28:05 4437.552313     1.2e+06
iter: 219  23:28:07 4632.779024     1.1e+06
iter: 220  23:28:09 4778.520540     9.7e+05
iter: 221  23:28:11 4943.075930     8.1e+05
iter: 222  23:28:13 5072.264187     6.7e+05
iter: 223  23:28:15 5199.422472     5.4e+05
iter: 224  23:28:17 5313.540395     3.5e+05
iter: 225  23:28:19 5407.465642     2.3e+05
iter: 226  23:28:21 5448.111794     1.8e+05
iter: 227  23:28:23 5480.339585     1.5e+05
iter: 228  23:28:25 5506.821671     1.2e+05
iter: 229  23:28:27 5526.924354     1.1e+05
iter: 230  23:28:29 5549.747555     8.4e+04
iter: 231  23:28:31 5573.741846     7.0e+04
iter: 232  23:28:33 5582.286713     6.8e+04
iter: 233  23:28:35 5593.133148     6.7e+04
iter: 234  23:28:37 5606.532752     6.6e+04
iter: 235  23:28:39 5635.555748     5.7e+04
iter: 236  23:28:41 5646.998694     5.3e+04
iter: 237  23:28:43 5655.942572     2.0e+04
iter: 238  23:28:45 5663.464949     1.9e+04
iter: 239  23:28:47 5677.297317     1.8e+04
iter: 240  23:28:49 5687.940454     1.8e+04
iter: 241  23:28:51 5692.361302     1.7e+04
iter: 242  23:28:53 5697.577276     1.7e+04
iter: 243  23:28:55 5708.606656     1.6e+04
iter: 244  23:28:57 5722.271741     1.5e+04
iter: 245  23:28:59 5722.972197     1.5e+04
iter: 246  23:29:01 5724.244080     1.5e+04
iter: 247  23:29:03 5731.427177     1.4e+04
iter: 248  23:29:05 5744.142037     1.4e+04
iter: 249  23:29:07 5745.000982     1.3e+04
iter: 250  23:29:09 5748.765339     1.3e+04
iter: 251  23:29:11 5758.748108     1.3e+04
iter: 252  23:29:13 5769.877352     1.2e+04
iter: 253  23:29:15 5782.125881     1.1e+04
iter: 254  23:29:17 5792.917368     1.1e+04
iter: 255  23:29:19 5802.578321     1.0e+04
iter: 256  23:29:21 5811.272662     1.0e+04
iter: 257  23:29:23 5812.325615     9.1e+03
iter: 258  23:29:25 5813.465219     8.8e+03
iter: 259  23:29:27 5815.628310     8.6e+03
iter: 260  23:29:29 5819.260796     8.1e+03
iter: 261  23:29:31 5825.919476     7.9e+03
iter: 262  23:29:33 5824.681963     7.6e+03
iter: 263  23:29:35 5824.917362     7.6e+03
iter: 264  23:29:37 5829.000318     7.0e+03
iter: 265  23:29:39 5834.820243     6.6e+03
iter: 266  23:29:41 5839.366919     6.2e+03
iter: 267  23:29:43 5846.561035     5.8e+03
iter: 268  23:29:45 5852.487208     5.8e+03
iter: 269  23:29:47 5856.741626     6.0e+03
iter: 270  23:29:49 5857.667751     5.9e+03
iter: 271  23:29:51 5858.931404     5.6e+03
iter: 272  23:29:53 5860.917150     5.2e+03
iter: 273  23:29:55 5862.995301     4.8e+03
iter: 274  23:29:57 5863.963592     4.6e+03
iter: 275  23:29:59 5866.439336     4.2e+03
iter: 276  23:30:01 5867.199332     4.1e+03
iter: 277  23:30:03 5866.986473     4.1e+03
iter: 278  23:30:05 5867.466540     3.9e+03
iter: 279  23:30:07 5868.825009     3.8e+03
iter: 280  23:30:09 5869.450797     3.8e+03
iter: 281  23:30:11 5870.777075     3.7e+03
iter: 282  23:30:13 5872.888261     3.0e+03
iter: 283  23:30:15 5875.714095     3.0e+03
iter: 284  23:30:17 5878.217854     3.3e+03
iter: 285  23:30:19 5878.971984     3.1e+03
iter: 286  23:30:21 5880.629941     2.9e+03
iter: 287  23:30:23 5883.515179     2.6e+03
iter: 288  23:30:25 5885.616631     2.6e+03
iter: 289  23:30:27 5888.430954     2.7e+03
iter: 290  23:30:29 5889.142401     2.7e+03
iter: 291  23:30:31 5889.608567     2.6e+03
iter: 292  23:30:33 5891.014529     2.6e+03
iter: 293  23:30:35 5892.288122     2.6e+03
iter: 294  23:30:37 5892.556589     2.5e+03
iter: 295  23:30:39 5894.267789     2.4e+03
iter: 296  23:30:41 5895.765429     2.3e+03
iter: 297  23:30:44 5899.678296     2.4e+03
iter: 298  23:30:46 5901.299511     2.4e+03
iter: 299  23:30:48 5902.740745     2.3e+03
iter: 300  23:30:50 5905.812451     2.3e+03
iter: 301  23:30:52 5906.837386     2.3e+03
iter: 302  23:30:54 5906.875826     2.2e+03
iter: 303  23:30:56 5908.179505     2.0e+03
iter: 304  23:30:58 5909.335459     2.0e+03
iter: 305  23:31:00 5909.897138     1.9e+03
iter: 306  23:31:02 5912.729449     9.9e+02
iter: 307  23:31:04 5914.147263     9.7e+02
iter: 308  23:31:06 5916.531631     1.0e+03
iter: 309  23:31:08 5918.543455     1.2e+03
iter: 310  23:31:10 5919.449015     1.2e+03
iter: 311  23:31:12 5919.914694     1.2e+03
iter: 312  23:31:14 5920.359096     1.1e+03
iter: 313  23:31:16 5920.406703     1.1e+03
iter: 314  23:31:18 5920.493601     9.8e+02
iter: 315  23:31:20 5920.545533     9.3e+02
iter: 316  23:31:22 5920.625503     8.8e+02
iter: 317  23:31:24 5920.797892     8.2e+02
iter: 318  23:31:26 5921.036059     8.1e+02
iter: 319  23:31:28 5921.023261     7.8e+02
iter: 320  23:31:30 5921.065542     7.6e+02
iter: 321  23:31:32 5921.248581     7.5e+02
iter: 322  23:31:34 5921.499368     7.3e+02
iter: 323  23:31:36 5922.083690     7.7e+02
iter: 324  23:31:38 5922.034639     7.3e+02
iter: 325  23:31:40 5922.091354     7.2e+02
iter: 326  23:31:42 5922.519632     7.1e+02
iter: 327  23:31:44 5922.978538     7.1e+02
iter: 328  23:31:46 5924.074965     7.8e+02
iter: 329  23:31:48 5924.070619     7.3e+02
iter: 330  23:31:50 5924.180477     7.2e+02
iter: 331  23:31:52 5924.878261     7.3e+02
iter: 332  23:31:54 5925.578802     7.5e+02
iter: 333  23:31:56 5927.168734     8.7e+02

Unoccupied orbitals did not converge after 333 iterations

Converged after 150 iterations.

Dipole moment: (-0.000000, 0.000000, 0.000001) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.000010)
   1 C  ( 0.000000,  0.000000,  0.000008)
   2 H  ( 0.000000,  0.000000,  0.000002)
   3 H  ( 0.000000,  0.000000,  0.000002)
   4 H  ( 0.000000,  0.000000, -0.000000)
   5 H  ( 0.000000,  0.000000, -0.000001)

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

Kinetic:        +24.978553
Potential:      -29.004681
External:        +0.000000
XC:             -27.824378
Entropy (-ST):   +0.000000
Local:           +0.089579
SIC:             +2.114431
--------------------------
Free energy:    -29.646497
Extrapolated:   -29.646497

Spin contamination: 0.000024 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.18322    1.00000    -25.18322    1.00000
    1    -21.03402    1.00000    -21.03402    1.00000
    2    -18.02424    1.00000    -18.02424    1.00000
    3    -15.92581    1.00000    -15.92580    1.00000
    4    -14.85249    1.00000    -14.85249    1.00000
    5    -11.62637    1.00000    -11.62636    1.00000
    6   2955.99509    0.00000   2945.86320    0.00000
    7   2972.13298    0.00000   2954.12620    0.00000
    8   2978.00170    0.00000   2958.00430    0.00000
    9   2982.87721    0.00000   2972.00242    0.00000
   10   2985.29554    0.00000   2980.06597    0.00000
   11   2987.16435    0.00000   2986.47514    0.00000
   12   2988.83942    0.00000   2989.44308    0.00000
   13   2991.63079    0.00000   2991.74173    0.00000
   14   2993.31898    0.00000   2992.61674    0.00000
   15   2996.30227    0.00000   2993.92883    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
    1    -18.95162    1.00000    3    -18.95163    1.00000
    0    -18.95161    1.00000    0    -18.95163    1.00000
    3    -18.95160    1.00000    5    -18.95160    1.00000
    2    -18.95160    1.00000    4    -18.95159    1.00000
    5    -15.42015    1.00000    2    -15.41985    1.00000
    4    -15.41956    1.00000    1    -15.41984    1.00000
   15   2969.81105    0.00000   10   2957.35769    0.00000
   12   2977.16757    0.00000   12   2968.34637    0.00000
    7   2983.16191    0.00000    7   2969.99932    0.00000
   13   2984.55510    0.00000    8   2978.37937    0.00000
   14   2984.65055    0.00000    6   2978.49794    0.00000
    6   2984.65828    0.00000    9   2979.44035    0.00000
   11   2984.95841    0.00000   15   2979.74859    0.00000
   10   2986.91609    0.00000   13   2980.44514    0.00000
    8   2987.26880    0.00000   11   2985.33155    0.00000
    9   2988.41058    0.00000   14   2986.72128    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.567325  -9.686569  -0.119244    1.000  1.000
band:   1    9.567321  -9.686565  -0.119245    1.000  1.000
band:   2    9.567326  -9.686569  -0.119243    1.000  1.000
band:   3    9.567322  -9.686565  -0.119243    1.000  1.000
band:   4    7.552300  -7.842427  -0.290127    1.000  1.000
band:   5    7.552468  -7.842580  -0.290111    1.000  1.000
---------------------------------------------------------
Total       53.374061 -54.431274  -1.057213


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.567325  -9.686569  -0.119245    1.000  1.000
band:   1    7.552376  -7.842496  -0.290120    1.000  1.000
band:   2    7.552379  -7.842499  -0.290120    1.000  1.000
band:   3    9.567325  -9.686570  -0.119245    1.000  1.000
band:   4    9.567322  -9.686566  -0.119244    1.000  1.000
band:   5    9.567323  -9.686567  -0.119244    1.000  1.000
---------------------------------------------------------
Total       53.374050 -54.431267  -1.057217


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.268     0.268   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.400     0.004   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.131     0.131   0.0% |
 Hartree integrate/restrict:                 0.129     0.129   0.0% |
 Poisson:                                    0.687     0.036   0.0% |
  Communicate from 1D:                       0.139     0.139   0.0% |
  Communicate from 2D:                       0.098     0.098   0.0% |
  Communicate to 1D:                         0.123     0.123   0.0% |
  Communicate to 2D:                         0.127     0.127   0.0% |
  FFT 1D:                                    0.042     0.042   0.0% |
  FFT 2D:                                    0.122     0.122   0.0% |
 XC 3D grid:                                 2.428     2.428   0.0% |
 vbar:                                       0.022     0.022   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               33199.728    28.020   0.1% |
 Apply hamiltonian:                          0.344     0.344   0.0% |
 Direct Minimisation step:               33151.211   181.453   0.5% |
  Get Search Direction:                    996.901   996.901   3.0% ||
  Gradient unoccupied orbitals:            171.865    67.124   0.2% |
   Apply hamiltonian:                       66.169    66.169   0.2% |
   Orthonormalize:                          38.572     0.095   0.0% |
    calc_s_matrix:                           6.628     6.628   0.0% |
    inverse-cholesky:                        9.554     9.554   0.0% |
    projections:                             0.051     0.051   0.0% |
    rotate_psi_s:                           22.244    22.244   0.1% |
  Inner loop:                            31776.919   542.196   1.6% ||
   Density:                                 16.634     0.002   0.0% |
    Atomic density matrices:                 5.976     5.976   0.0% |
    Mix:                                     7.986     7.986   0.0% |
    Multipole moments:                       0.380     0.380   0.0% |
    Pseudo density:                          2.289     2.286   0.0% |
     Symmetrize density:                     0.003     0.003   0.0% |
   Energy and gradients:                 23843.807   187.810   0.6% |
    KS e/g grid calculations:             1515.601    67.815   0.2% |
     Apply hamiltonian:                   1447.786  1447.786   4.3% |-|
    SIC e/g grid calculations:           21935.665   204.030   0.6% |
     Get Pseudo Potential:               17199.586 17199.586  51.5% |--------------------|
     PAW:                                 4532.049  4532.049  13.6% |----|
    Unitary gradients:                     204.731   204.731   0.6% |
   Hamiltonian:                            218.888     0.309   0.0% |
    Atomic:                                  0.022     0.022   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.029     0.029   0.0% |
    Communicate:                             6.704     6.704   0.0% |
    Hartree integrate/restrict:              7.069     7.069   0.0% |
    New Kinetic Energy:                     15.382    15.382   0.0% |
    Poisson:                                34.389     1.295   0.0% |
     Communicate from 1D:                    6.383     6.383   0.0% |
     Communicate from 2D:                    7.092     7.092   0.0% |
     Communicate to 1D:                      4.199     4.199   0.0% |
     Communicate to 2D:                      7.311     7.311   0.0% |
     FFT 1D:                                 3.172     3.172   0.0% |
     FFT 2D:                                 4.936     4.936   0.0% |
    XC 3D grid:                            154.269   154.269   0.5% |
    vbar:                                    0.716     0.716   0.0% |
   Unitary matrix:                           1.561     1.561   0.0% |
   Update Kohn-Sham energy:               7153.824     0.160   0.0% |
    Density:                               487.029     0.071   0.0% |
     Atomic density matrices:              140.588   140.588   0.4% |
     Mix:                                  266.608   266.608   0.8% |
     Multipole moments:                      7.939     7.939   0.0% |
     Pseudo density:                        71.822    71.728   0.2% |
      Symmetrize density:                    0.094     0.094   0.0% |
    Hamiltonian:                          6666.635     8.196   0.0% |
     Atomic:                                 0.669     0.659   0.0% |
      XC Correction:                         0.010     0.010   0.0% |
     Calculate atomic Hamiltonians:          0.815     0.815   0.0% |
     Communicate:                          214.943   214.943   0.6% |
     Hartree integrate/restrict:           218.504   218.504   0.7% |
     New Kinetic Energy:                   560.947   560.947   1.7% ||
     Poisson:                             1064.998    41.290   0.1% |
      Communicate from 1D:                 197.518   197.518   0.6% |
      Communicate from 2D:                 213.968   213.968   0.6% |
      Communicate to 1D:                   138.550   138.550   0.4% |
      Communicate to 2D:                   226.790   226.790   0.7% |
      FFT 1D:                               98.378    98.378   0.3% |
      FFT 2D:                              148.505   148.505   0.4% |
     XC 3D grid:                          4577.060  4577.060  13.7% |----|
     vbar:                                  20.503    20.503   0.1% |
   projections:                              0.008     0.008   0.0% |
  Orthonormalize:                           24.072     0.064   0.0% |
   calc_s_matrix:                            3.499     3.499   0.0% |
   inverse-cholesky:                         9.425     9.425   0.0% |
   projections:                              0.025     0.025   0.0% |
   rotate_psi_s:                            11.059    11.059   0.0% |
 Inner loop:                                16.451     0.888   0.0% |
  Energy and gradients:                     12.053     0.099   0.0% |
   KS e/g grid calculations:                 0.680     0.037   0.0% |
    Apply hamiltonian:                       0.643     0.643   0.0% |
   SIC e/g grid calculations:               11.173     0.127   0.0% |
    Get Pseudo Potential:                    8.455     8.455   0.0% |
    PAW:                                     2.591     2.591   0.0% |
   Unitary gradients:                        0.102     0.102   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   3.508     0.000   0.0% |
   Density:                                  0.274     0.000   0.0% |
    Atomic density matrices:                 0.101     0.101   0.0% |
    Mix:                                     0.126     0.126   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.046     0.046   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.234     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:                             0.099     0.099   0.0% |
    Hartree integrate/restrict:              0.115     0.115   0.0% |
    New Kinetic Energy:                      0.248     0.248   0.0% |
    Poisson:                                 0.566     0.019   0.0% |
     Communicate from 1D:                    0.112     0.112   0.0% |
     Communicate from 2D:                    0.108     0.108   0.0% |
     Communicate to 1D:                      0.064     0.064   0.0% |
     Communicate to 2D:                      0.136     0.136   0.0% |
     FFT 1D:                                 0.049     0.049   0.0% |
     FFT 2D:                                 0.077     0.077   0.0% |
    XC 3D grid:                              2.189     2.189   0.0% |
    vbar:                                    0.011     0.011   0.0% |
 Orthonormalize:                             0.258     0.000   0.0% |
  Orthonormalize:                            0.258     0.000   0.0% |
   calc_s_matrix:                            0.038     0.038   0.0% |
   inverse-cholesky:                         0.075     0.075   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.144     0.144   0.0% |
 SIC e/g grid calculations:                  3.444     0.075   0.0% |
  Get Pseudo Potential:                      2.564     2.564   0.0% |
  PAW:                                       0.804     0.804   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     207.895   207.895   0.6% |
-------------------------------------------------------------------
Total:                                             33411.292 100.0%

Memory usage: 4.89 GiB
Date: Fri Aug 25 23:32:20 2023
