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

User:   aes38@compute-81
Date:   Fri Aug 25 14:15:31 2023
Arch:   x86_64
Pid:    712890
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicfromlcao/seventhext
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: 340.02 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: 1249.43 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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 |            |                                                |  
 |            |                                                |  
 |            |                  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 14:40:32   -20.281687  +0.28  -4.65c   +0.0000
iter:   2 15:28:18   -20.524775  -0.09  -1.96    -0.0000
iter:   3 17:06:19   -20.618564  -0.37  -1.85    -0.0000
iter:   4 17:28:08   -20.588507  -0.71  -14.85c   +0.0000
iter:   5 17:49:32   -20.531014  -0.73  -15.33c   +0.0000
iter:   6 17:54:06   -20.562211  -0.64  -15.36c   +0.0000
iter:   7 18:18:28   -20.950533  -0.03  -2.18    -0.0000
iter:   8 18:21:33   -19.348780  -0.03  -14.40c   -0.0000
iter:   9 18:23:55   -21.585300  -0.30  -15.36c   +0.0000
iter:  10 18:26:21   -22.211979  -0.05  -15.51c   -0.0000
iter:  11 18:28:43   -21.271533  -0.23  -15.50c   -0.0000
iter:  12 18:32:04   -22.658875  +0.02  -15.43c   +0.0000
iter:  13 18:56:26   -20.804019  -0.35  -1.97    +0.0000
iter:  14 19:08:02   -20.641794  -0.24  -2.13    +0.0000
iter:  15 19:10:59   -19.924453  -0.14  -14.75c   -0.0000
iter:  16 19:13:19   -21.116378  -0.16  -15.43c   +0.0000
iter:  17 19:25:06   -19.613126  -0.08  -15.27c   +0.0000
iter:  18 19:27:21   -21.167071  -0.10  -15.06c   -0.0000
iter:  19 19:29:53   -20.669978  -0.10  -15.16c   -0.0000
iter:  20 19:32:16   -20.971279  -0.05  -15.16c   -0.0000
iter:  21 19:46:14   -21.916329  +0.01  -15.44c   +0.0000
iter:  22 19:48:55   -21.067725  -0.06  -15.30c   -0.0000
iter:  23 19:51:28   -23.262191  +0.11  -15.28c   -0.0000
iter:  24 19:52:56   -20.918196  +0.02  -15.09c   -0.0000
iter:  25 19:54:58   -20.420471  -0.18  -15.19c   -0.0000
iter:  26 20:02:36   -20.603494  +0.04  -15.53c   -0.0000
iter:  27 20:06:03   -20.735000  -0.01  -15.44c   -0.0000
iter:  28 20:12:54   -21.028616  +0.19  -15.35c   -0.0000
iter:  29 20:14:15   -20.499576  -0.17  -15.21c   -0.0000
iter:  30 20:15:33   -20.557527  +0.25  -15.35c   +0.0000
iter:  31 20:17:33   -20.533105  +0.22  -15.33c   -0.0000
iter:  32 20:25:09   -20.491730  +0.23  -15.57c   -0.0000
iter:  33 20:31:04   -20.644595  -0.98  -4.62c   -0.0000
iter:  34 20:33:56   -20.676184  +0.38  -5.11c   +0.0000
iter:  35 20:36:16   -20.581450  +1.54  -3.87    +0.0000
iter:  36 20:39:26   -20.779524  +0.70  -4.27c   +0.0000
iter:  37 20:42:33   -20.827522  +0.34  -5.68c   +0.0000
iter:  38 20:49:19   -20.984787  +0.50  -1.97    -0.0000
iter:  39 20:51:12   -21.006756  +1.11  -14.70c   +0.0000
iter:  40 20:57:28   -20.487450  +1.45  -15.29c   -0.0000
iter:  41 20:59:34   -19.942088  +1.72  -15.11c   -0.0000
iter:  42 21:00:53   -19.355862  +1.91  -15.36c   -0.0000
iter:  43 21:02:10   -19.260206  +2.05  -15.45c   -0.0000
iter:  44 21:03:31   -20.100692  +1.62  -15.24c   -0.0000
iter:  45 21:09:21   -20.443649  +0.32  -4.79c   +0.0000
iter:  46 21:10:28   -20.542984  +0.71  -1.92    +0.0000
iter:  47 21:14:16   -21.381670  +0.97  -14.87c   +0.0000
iter:  48 21:16:28   -20.359376  +1.13  -15.37c   -0.0000
iter:  49 21:17:58   -20.758188  +1.36  -15.04c   -0.0000
iter:  50 21:24:55   -21.219290  +1.20  -15.39c   -0.0000
iter:  51 21:26:56   -20.785997  +1.12  -15.25c   -0.0000
iter:  52 21:32:14   -20.878536  -0.17  -4.92c   +0.0000
iter:  53 21:35:05   -20.898044  -0.51  -5.47c   +0.0000
iter:  54 21:38:09   -20.932274  -0.05  -2.30    +0.0000
iter:  55 21:39:59   -20.572839  +1.80  -14.98c   -0.0000
iter:  56 21:41:16   -19.674685  +2.31  -15.01c   -0.0000
iter:  57 21:46:48   -20.456448  +1.95  -15.35c   +0.0000
iter:  58 21:48:05   -19.674929  +2.22  -15.17c   +0.0000
iter:  59 21:56:22   -20.568067  +0.86  -1.92    -0.0000
iter:  60 21:58:09   -20.527113  +1.40  -15.06c   -0.0000
iter:  61 21:59:29   -20.616608  +1.83  -15.47c   -0.0000
iter:  62 22:00:51   -19.901852  +2.23  -15.27c   -0.0000
iter:  63 22:04:41   -20.594884  +0.73  -1.93    -0.0000
iter:  64 22:07:54   -21.090693  +1.07  -14.94c   +0.0000
iter:  65 22:09:55   -19.636508  +2.34  -14.94c   +0.0000
iter:  66 22:11:15   -20.816071  +1.52  -15.11c   -0.0000
iter:  67 22:14:01   -20.352772  +1.79  -15.41c   -0.0000
iter:  68 22:15:21   -20.987898  +1.85  -15.40c   -0.0000
iter:  69 22:24:21   -20.873945  +0.43  -2.19    -0.0000
iter:  70 22:31:15   -20.898029  -0.52  -3.70    -0.0000
iter:  71 22:34:23   -20.913574  -0.88  -3.54    -0.0000
iter:  72 22:36:53   -20.896752  +0.37  -4.37c   -0.0000
iter:  73 22:39:10   -20.921200  -0.22  -3.65    -0.0000
iter:  74 22:41:23   -20.934427  -0.51  -5.26c   -0.0000
iter:  75 22:43:33   -20.929818  -0.12  -5.17c   -0.0000
iter:  76 22:46:40   -20.946429  -0.25  -4.81c   -0.0000
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iter: 329 07:26:10    -2.155993  +3.43  -14.93c   -0.0000
iter: 330 07:27:30    41.693054  +3.68  -14.99c   -0.0000
iter: 331 07:29:46   269.944224  +4.26  -15.04c   -0.0000
iter: 332 07:31:34    20.978413  +3.49  -15.02c   +0.0000
iter: 333 07:33:11   260.425493  +4.24  -14.88c   -0.0000
iter: 334 07:34:39    46.979885  +3.68  -15.45c   -0.0000
iter: 335 07:35:56   591.369837  +4.52  -15.49c   -0.0000
iter: 336 07:37:16    40.306416  +3.62  -15.52c   -0.0000
iter: 337 07:38:34    16.835029  +3.41  -15.24c   -0.0000
iter: 338 07:39:51    62.482188  +3.74  -15.32c   -0.0000
iter: 339 07:48:16    -8.899719  +2.95  -1.99    -0.0000
iter: 340 07:50:20   542.760420  +4.49  -14.60c   -0.0000
iter: 341 07:52:10    -5.587221  +3.04  -14.76c   -0.0000
iter: 342 07:53:39    26.418545  +3.55  -15.29c   -0.0000
iter: 343 07:56:20    -2.497818  +3.21  -15.44c   -0.0000
iter: 344 07:58:22   157.453726  +4.07  -15.28c   -0.0000
iter: 345 08:00:37   144.341996  +4.03  -15.35c   -0.0000
iter: 346 08:02:30     1.413989  +3.28  -14.79c   -0.0000
iter: 347 08:04:19    44.873080  +3.64  -14.51c   -0.0000
iter: 348 08:06:07    -4.575214  +3.11  -14.69c   -0.0000
iter: 349 08:09:29    18.713042  +3.48  -14.57c   +0.0000
iter: 350 08:13:48     3.544305  +3.26  -15.37c   -0.0000
iter: 351 08:15:11    12.195962  +3.43  -15.21c   -0.0000
iter: 352 08:16:32    50.284022  +3.66  -15.28c   -0.0000
iter: 353 08:18:39   903.767622  +4.63  -15.08c   -0.0000
iter: 354 08:22:16    10.545710  +3.30  -15.36c   -0.0000
iter: 355 08:23:31    24.481586  +3.49  -15.18c   +0.0000
iter: 356 08:25:04     9.963114  +3.39  -15.48c   -0.0000
iter: 357 08:26:57   -14.048706  +2.71  -14.84c   -0.0000
iter: 358 08:28:23     0.446012  +3.19  -15.10c   -0.0000
iter: 359 08:29:46    30.380516  +3.59  -15.10c   -0.0000
iter: 360 08:31:09    16.649749  +3.45  -15.53c   -0.0000
iter: 361 08:32:36   352.061056  +4.40  -15.19c   +0.0000
iter: 362 08:33:58   793.134576  +4.66  -15.50c   -0.0000
iter: 363 08:35:51     4.729642  +3.39  -14.75c   -0.0000
iter: 364 08:37:15   353.681878  +4.41  -15.23c   -0.0000
iter: 365 08:40:10    72.299913  +3.82  -15.15c   -0.0000
iter: 366 08:41:36    39.112771  +3.67  -15.36c   -0.0000
iter: 367 08:42:59    76.804040  +3.87  -15.09c   -0.0000
iter: 368 08:44:22   172.343277  +4.15  -15.35c   -0.0000
iter: 369 08:45:49   849.510995  +4.68  -14.98c   +0.0000
iter: 370 08:55:11    59.693053  +3.43  -1.90    +0.0000
iter: 371 08:57:15   342.315361  +4.39  -14.74c   -0.0000
iter: 372 08:58:51    40.676186  +3.68  -14.86c   +0.0000
iter: 373 09:00:09   130.180299  +4.05  -14.93c   -0.0000
iter: 374 09:01:39    12.017092  +3.46  -15.10c   -0.0000
iter: 375 09:03:02   301.525721  +4.35  -15.54c   +0.0000
iter: 376 09:05:17   576.321542  +4.61  -15.44c   -0.0000
iter: 377 09:08:18    76.945011  +3.88  -15.09c   -0.0000
iter: 378 09:10:01    -7.156120  +3.00  -14.79c   -0.0000
iter: 379 09:12:16   132.698280  +4.05  -15.46c   -0.0000
iter: 380 09:13:47  1371.542381  +4.78  -15.42c   +0.0000
iter: 381 09:15:05    -5.522473  +3.16  -15.27c   -0.0000
iter: 382 09:16:28    -0.009439  +3.26  -15.39c   -0.0000
iter: 383 09:17:45   345.903054  +4.39  -15.29c   -0.0000
iter: 384 09:19:03    10.926114  +3.42  -15.29c   -0.0000
iter: 385 09:20:18    60.354589  +3.80  -14.88c   -0.0000
iter: 386 09:21:59   825.579809  +4.66  -14.73c   +0.0000
iter: 387 09:24:01    11.036240  +3.38  -15.25c   -0.0000
iter: 388 09:25:37   212.421319  +4.19  -14.62c   -0.0000
iter: 389 09:27:01   814.321287  +4.64  -15.30c   -0.0000
iter: 390 09:28:31  1742.247451  +4.74  -15.28c   -0.0000
iter: 391 09:30:14   249.480860  +4.21  -14.67c   +0.0000
iter: 392 09:31:35  1591.065175  +4.72  -15.49c   -0.0000
iter: 393 09:33:05     3.739222  +3.32  -14.77c   +0.0000
iter: 394 09:34:28  1268.147979  +4.72  -15.24c   -0.0000
iter: 395 09:35:48   156.318094  +4.06  -15.02c   -0.0000
iter: 396 09:40:29    53.293803  +3.71  -14.77c   +0.0000
iter: 397 09:42:37   217.683415  +4.19  -15.28c   -0.0000
iter: 398 09:43:57    77.032295  +3.84  -14.99c   -0.0000
iter: 399 09:47:29    57.172690  +3.77  -15.35c   -0.0000
iter: 400 09:49:41     6.890812  +3.33  -15.35c   -0.0000
iter: 401 09:51:22   -15.151801  +2.74  -14.69c   -0.0000
iter: 402 09:52:45   137.574355  +4.05  -15.07c   -0.0000
iter: 403 09:54:57    -9.337116  +2.99  -15.24c   -0.0000
iter: 404 09:56:15    81.170433  +3.86  -15.19c   -0.0000
iter: 405 09:57:56    11.238417  +3.38  -14.82c   -0.0000
iter: 406 09:59:21    -3.045156  +3.14  -15.27c   -0.0000
iter: 407 10:00:46    67.426125  +3.82  -14.80c   -0.0000
iter: 408 10:02:11    37.707805  +3.68  -15.23c   -0.0000
iter: 409 10:03:36   257.502789  +4.30  -15.31c   +0.0000
iter: 410 10:05:00   164.011702  +4.13  -15.38c   -0.0000
iter: 411 10:06:40   -14.509008  +2.70  -14.81c   -0.0000
iter: 412 10:08:01   139.800625  +4.09  -15.34c   -0.0000
iter: 413 10:10:14   199.846480  +4.24  -15.10c   -0.0000
iter: 414 10:12:05   460.367555  +4.64  -14.65c   -0.0000
iter: 415 10:13:56   113.587115  +4.12  -14.65c   +0.0000
iter: 416 10:15:50  1558.245017  +5.05  -14.85c   +0.0000
iter: 417 10:17:48   772.464996  +4.80  -14.84c   -0.0000
iter: 418 10:19:12  1089.998252  +4.84  -15.34c   -0.0000
iter: 419 10:21:03   209.325857  +4.28  -14.86c   +0.0000
iter: 420 10:22:26   107.485350  +4.02  -15.20c   -0.0000
iter: 421 10:24:10    64.767696  +3.82  -14.92c   -0.0000
iter: 422 10:26:07    15.435656  +3.47  -15.51c   -0.0000
iter: 423 10:27:25    40.801127  +3.70  -15.17c   +0.0000
iter: 424 10:30:09    83.538943  +3.92  -15.35c   +0.0000
iter: 425 10:33:39   124.943114  +4.07  -15.16c   -0.0000
iter: 426 10:35:10    36.831431  +3.69  -15.29c   -0.0000
iter: 427 10:36:33   195.719131  +4.24  -15.26c   -0.0000
iter: 428 10:39:22    26.095775  +3.59  -15.39c   -0.0000
iter: 429 10:41:53   100.056787  +3.97  -14.60c   -0.0000
iter: 430 10:45:05    58.424304  +3.79  -14.86c   +0.0000
iter: 431 10:46:51    47.666184  +3.71  -14.68c   -0.0000
iter: 432 10:49:37   397.327243  +4.47  -15.33c   -0.0000
iter: 433 10:51:03   270.510090  +4.33  -15.02c   +0.0000
iter: 434 10:52:51    -6.474753  +3.15  -14.61c   -0.0000
iter: 435 10:56:23    25.500322  +3.55  -15.29c   -0.0000
iter: 436 10:57:59    -7.871265  +3.11  -14.66c   -0.0000
iter: 437 10:59:19    48.339322  +3.72  -15.37c   -0.0000
iter: 438 11:00:31    31.673960  +3.58  -15.25c   -0.0000
iter: 439 11:02:29    84.591609  +3.87  -15.49c   -0.0000
iter: 440 11:04:31   130.958548  +4.05  -15.40c   -0.0000
iter: 441 11:05:51     6.629389  +3.32  -15.58c   -0.0000
iter: 442 11:07:04    -4.133249  +3.07  -15.49c   -0.0000
iter: 443 11:08:24   198.612959  +4.18  -15.55c   -0.0000
iter: 444 11:09:46    -4.214315  +3.12  -15.05c   -0.0000
iter: 445 11:16:07   692.280632  +4.60  -15.28c   -0.0000
iter: 446 11:17:46    59.416605  +3.75  -15.07c   -0.0000
iter: 447 11:19:41   368.803269  +4.41  -14.71c   -0.0000
iter: 448 11:21:02    47.781915  +3.68  -15.29c   -0.0000
iter: 449 11:22:50   108.557946  +3.96  -14.84c   +0.0000
iter: 450 11:24:08   161.462153  +4.11  -15.41c   -0.0000
iter: 451 11:26:15   325.707357  +4.33  -15.47c   -0.0000
iter: 452 11:27:43   565.792005  +4.55  -15.56c   -0.0000
iter: 453 11:29:08   274.960090  +4.29  -15.32c   -0.0000
iter: 454 11:31:34    14.681813  +3.45  -15.07c   -0.0000
iter: 455 11:33:35   483.860733  +4.51  -14.87c   +0.0000
iter: 456 11:36:21    77.126201  +3.83  -14.58c   -0.0000
iter: 457 11:38:17   104.988265  +3.96  -14.40c   -0.0000
iter: 458 11:39:58     5.437779  +3.31  -14.85c   +0.0000
iter: 459 11:42:00    47.917579  +3.74  -15.66c   +0.0000
iter: 460 11:44:58    -3.761976  +3.19  -15.13c   +0.0000
iter: 461 11:46:27    35.792347  +3.62  -15.51c   -0.0000
iter: 462 11:47:55   135.836715  +4.02  -15.33c   -0.0000
iter: 463 11:49:41    44.376060  +3.67  -14.81c   -0.0000
iter: 464 11:52:04    -8.903186  +2.83  -15.51c   -0.0000
iter: 465 11:54:03   102.585208  +3.93  -14.68c   -0.0000
iter: 466 11:56:04     1.351460  +3.30  -15.49c   -0.0000
iter: 467 12:03:06   -26.674151  +0.72  -5.89c   +0.0000
iter: 468 12:06:27   -28.051212  +0.97  -4.74c   +0.0000
iter: 469 12:10:02   -28.104203  +2.22  -5.96c   +0.0000
iter: 470 12:13:28   -28.650305  +2.10  -5.83c   +0.0000
iter: 471 12:16:18   -29.402351  +1.51  -4.98c   -0.0000
iter: 472 12:18:40   -29.563037  +0.97  -4.66c   +0.0000
iter: 473 12:21:40   -29.578730  +1.13  -4.69c   +0.0000
iter: 474 12:23:48   -29.628565  +0.54  -4.99c   +0.0000
iter: 475 12:25:24   -29.644462  -0.84  -5.54c   -0.0000
iter: 476 12:26:55   -29.645516  -1.11  -5.01c   -0.0000
iter: 477 12:28:31   -29.646107c -1.40  -5.68c   -0.0000
iter: 478 12:30:06   -29.646251c -1.49  -5.59c   -0.0000
iter: 479 12:31:46   -29.646420c -1.98  -5.21c   +0.0000
iter: 480 12:33:08   -29.646474c -2.77  -5.89c   +0.0000
iter: 481 12:34:38   -29.646487c -2.97  -4.62c   +0.0000
iter: 482 12:36:01   -29.646488c -2.88  -5.36c   +0.0000
iter: 483 12:37:27   -29.646494c -3.45  -3.78    +0.0000
iter: 484 12:38:45   -29.646495c -3.69  -5.41c   +0.0000
iter: 485 12:39:27   -29.646496c -5.12  -6.58c   +0.0000
iter: 486 12:40:57   -29.646497c -5.15  -6.14c   +0.0000
iter: 487 12:41:43   -29.646497c -5.06  -7.46c   +0.0000
iter: 488 12:43:01   -29.646497c -4.75  -6.25c   +0.0000
iter: 489 12:43:51   -29.646497c -5.78  -7.18c   +0.0000
iter: 490 12:44:33   -29.646497c -6.08c -6.94c   +0.0000

Occupied states converged after 609 KS and 737 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:44:35    1.423831     2.1e+03
iter:   2  12:44:36    1.505052     2.2e+03
iter:   3  12:44:38    1.664689     2.6e+03
iter:   4  12:44:39    1.765663     2.9e+03
iter:   5  12:44:41    1.918080     3.3e+03
iter:   6  12:44:43    2.616192     5.1e+03
iter:   7  12:44:44    3.066105     2.2e+03
iter:   8  12:44:46    3.575790     3.2e+03
iter:   9  12:44:48    5.616769     7.4e+03
iter:  10  12:44:49    8.331566     1.3e+04
iter:  11  12:44:51   11.633140     1.9e+04
iter:  12  12:44:52    8.412832     1.3e+04
iter:  13  12:44:54    5.702732     7.5e+03
iter:  14  12:44:56    3.620565     3.3e+03
iter:  15  12:44:57    1.594475     2.4e+03
iter:  16  12:44:59    3.659649     3.3e+03
iter:  17  12:45:00    5.813477     7.6e+03
iter:  18  12:45:02    8.662521     1.3e+04
iter:  19  12:45:04   12.091547     1.9e+04
iter:  20  12:45:05    8.767785     1.3e+04
iter:  21  12:45:07    5.962783     7.9e+03
iter:  22  12:45:08    3.801110     3.5e+03
iter:  23  12:45:10    1.621866     2.6e+03
iter:  24  12:45:12    3.813253     3.5e+03
iter:  25  12:45:13    6.027733     7.9e+03
iter:  26  12:45:15    8.934855     1.4e+04
iter:  27  12:45:16   12.420426     2.0e+04
iter:  28  12:45:18    9.040978     1.4e+04
iter:  29  12:45:20    6.180196     8.2e+03
iter:  30  12:45:21    3.962400     3.7e+03
iter:  31  12:45:23    1.660416     2.8e+03
iter:  32  12:45:24    3.969847     3.7e+03
iter:  33  12:45:26    6.240252     8.2e+03
iter:  34  12:45:28    9.203813     1.4e+04
iter:  35  12:45:29   12.744689     2.0e+04
iter:  36  12:45:31    9.310543     1.4e+04
iter:  37  12:45:32    6.395305     8.4e+03
iter:  38  12:45:34    4.123469     3.9e+03
iter:  39  12:45:36    1.712792     3.1e+03
iter:  40  12:45:37    4.130885     3.9e+03
iter:  41  12:45:39    6.456014     8.5e+03
iter:  42  12:45:40    9.474881     1.4e+04
iter:  43  12:45:42   13.069738     2.1e+04
iter:  44  12:45:44    9.582120     1.4e+04
iter:  45  12:45:45    6.613741     8.7e+03
iter:  46  12:45:47    4.289279     4.2e+03
iter:  47  12:45:48    1.780464     3.3e+03
iter:  48  12:45:50    4.297169     4.1e+03
iter:  49  12:45:52    6.675302     8.8e+03
iter:  50  12:45:53    9.747086     1.5e+04
iter:  51  12:45:55   13.393145     2.1e+04
iter:  52  12:45:56    9.854530     1.5e+04
iter:  53  12:45:58    6.835221     9.0e+03
iter:  54  12:46:00    4.459956     4.4e+03
iter:  55  12:46:01    1.862689     3.6e+03
iter:  56  12:46:03    4.468485     4.4e+03
iter:  57  12:46:04    6.897572     9.0e+03
iter:  58  12:46:06   10.019492     1.5e+04
iter:  59  12:46:08   13.713522     2.1e+04
iter:  60  12:46:09   10.126864     1.5e+04
iter:  61  12:46:11    7.059200     9.3e+03
iter:  62  12:46:12    4.635203     4.6e+03
iter:  63  12:46:14    1.958772     3.9e+03
iter:  64  12:46:16    4.644415     4.6e+03
iter:  65  12:46:17    7.122204     9.3e+03
iter:  66  12:46:19   10.291295     1.5e+04
iter:  67  12:46:20   14.029893     2.2e+04
iter:  68  12:46:22   10.398345     1.5e+04
iter:  69  12:46:24    7.285091     9.6e+03
iter:  70  12:46:25    4.814595     4.8e+03
iter:  71  12:46:27    2.068052     4.2e+03
iter:  72  12:46:28    4.824486     4.8e+03
iter:  73  12:46:30    7.348587     9.6e+03
iter:  74  12:46:32   10.561792     1.6e+04
iter:  75  12:46:33   14.341493     2.2e+04
iter:  76  12:46:35   10.668294     1.6e+04
iter:  77  12:46:36    7.512315     9.8e+03
iter:  78  12:46:38    4.997675     5.0e+03
iter:  79  12:46:40    2.189875     4.5e+03
iter:  80  12:46:41    5.008217     5.0e+03
iter:  81  12:46:43    7.576143     9.8e+03
iter:  82  12:46:44   10.830358     1.6e+04
iter:  83  12:46:46   14.647690     2.2e+04
iter:  84  12:46:48   10.936109     1.6e+04
iter:  85  12:46:49    7.740331     1.0e+04
iter:  86  12:46:51    5.183982     5.3e+03
iter:  87  12:46:52    2.323578     4.8e+03
iter:  88  12:46:54    5.195137     5.2e+03
iter:  89  12:46:56    7.804332     1.0e+04
iter:  90  12:46:57   11.096439     1.6e+04
iter:  91  12:46:59   14.947950     2.3e+04
iter:  92  12:47:01   11.201256     1.6e+04
iter:  93  12:47:02    7.968634     1.0e+04
iter:  94  12:47:04    5.373075     5.5e+03
iter:  95  12:47:05    2.468502     5.2e+03
iter:  96  12:47:07    5.384797     5.5e+03
iter:  97  12:47:08    8.032659     1.0e+04
iter:  98  12:47:10   11.359545     1.6e+04
iter:  99  12:47:12   15.241823     2.3e+04
iter: 100  12:47:13   11.463263     1.7e+04
iter: 101  12:47:15    8.196765     1.1e+04
iter: 102  12:47:16    5.564532     5.7e+03
iter: 103  12:47:18    2.623990     5.6e+03
iter: 104  12:47:20    5.576775     5.7e+03
iter: 105  12:47:21    8.260677     1.1e+04
iter: 106  12:47:23   11.619249     1.7e+04
iter: 107  12:47:25   15.528935     2.3e+04
iter: 108  12:47:26   11.721726     1.7e+04
iter: 109  12:47:28    8.424313     1.1e+04
iter: 110  12:47:29    5.757964     5.9e+03
iter: 111  12:47:31    2.789398     6.0e+03
iter: 112  12:47:33    5.770679     5.9e+03
iter: 113  12:47:34    8.487985     1.1e+04
iter: 114  12:47:36   11.875185     1.7e+04
iter: 115  12:47:37   15.808986     2.3e+04
iter: 116  12:47:39   11.976295     1.7e+04
iter: 117  12:47:41    8.650908     1.1e+04
iter: 118  12:47:42    5.953008     6.1e+03
iter: 119  12:47:44    2.964098     6.4e+03
iter: 120  12:47:45    5.966148     6.1e+03
iter: 121  12:47:47    8.714228     1.1e+04
iter: 122  12:47:49   12.127046     1.7e+04
iter: 123  12:47:50   16.081743     2.4e+04
iter: 124  12:47:52   12.226683     1.7e+04
iter: 125  12:47:53    8.876230     1.1e+04
iter: 126  12:47:55    6.149336     6.3e+03
iter: 127  12:47:57    3.147488     6.8e+03
iter: 128  12:47:58    6.162854     6.3e+03
iter: 129  12:48:00    8.939096     1.1e+04
iter: 130  12:48:01   12.374579     1.7e+04
iter: 131  12:48:03   16.347036     2.4e+04
iter: 132  12:48:05   12.472655     1.7e+04
iter: 133  12:48:06    9.099998     1.2e+04
iter: 134  12:48:08    6.346649     6.6e+03
iter: 135  12:48:09    3.338992     7.2e+03
iter: 136  12:48:11    6.360500     6.5e+03
iter: 137  12:48:13    9.162323     1.2e+04
iter: 138  12:48:14   12.617586     1.7e+04
iter: 139  12:48:16   16.604757     2.4e+04
iter: 140  12:48:17   12.714026     1.8e+04
iter: 141  12:48:19    9.321977     1.2e+04
iter: 142  12:48:21    6.544680     6.8e+03
iter: 143  12:48:22    3.538068     7.6e+03
iter: 144  12:48:24    6.558821     6.7e+03
iter: 145  12:48:25    9.383686     1.2e+04
iter: 146  12:48:27   12.855917     1.8e+04
iter: 147  12:48:29   16.854849     2.4e+04
iter: 148  12:48:30   12.950663     1.8e+04
iter: 149  12:48:32    9.541968     1.2e+04
iter: 150  12:48:33    6.743192     7.0e+03
iter: 151  12:48:35    3.744206     8.1e+03
iter: 152  12:48:37    6.757583     6.9e+03
iter: 153  12:48:38    9.603000     1.2e+04
iter: 154  12:48:40   13.089467     1.8e+04
iter: 155  12:48:41   17.097311     2.4e+04
iter: 156  12:48:43   13.182475     1.8e+04
iter: 157  12:48:45    9.759811     1.2e+04
iter: 158  12:48:46    6.941977     7.2e+03
iter: 159  12:48:48    3.956935     8.5e+03
iter: 160  12:48:49    6.956580     7.1e+03
iter: 161  12:48:51    9.820116     1.2e+04
iter: 162  12:48:53   13.318175     1.8e+04
iter: 163  12:48:54   17.332186     2.4e+04
iter: 164  12:48:56   13.409412     1.8e+04
iter: 165  12:48:58    9.975382     1.2e+04
iter: 166  12:48:59    7.140854     7.4e+03
iter: 167  12:49:01    4.175823     9.0e+03
iter: 168  12:49:02    7.155634     7.3e+03
iter: 169  12:49:04   10.034919     1.2e+04
iter: 170  12:49:06   13.542017     1.8e+04
iter: 171  12:49:07   17.559557     2.4e+04
iter: 172  12:49:09   13.631461     1.8e+04
iter: 173  12:49:10   10.188587     1.2e+04
iter: 174  12:49:12    7.339668     7.6e+03
iter: 175  12:49:14    4.400474     9.5e+03
iter: 176  12:49:15    7.354595     7.5e+03
iter: 177  12:49:17   10.247327     1.2e+04
iter: 178  12:49:18   13.761004     1.8e+04
iter: 179  12:49:20   17.779545     2.5e+04
iter: 180  12:49:22   13.848641     1.8e+04
iter: 181  12:49:23   10.399359     1.3e+04
iter: 182  12:49:25    7.538287     7.8e+03
iter: 183  12:49:26    4.630535     9.9e+03
iter: 184  12:49:28    7.553333     7.7e+03
iter: 185  12:49:30   10.457283     1.3e+04
iter: 186  12:49:31   13.975177     1.8e+04
iter: 187  12:49:33   17.992304     2.5e+04
iter: 188  12:49:34   14.060998     1.9e+04
iter: 189  12:49:36   10.607657     1.3e+04
iter: 190  12:49:38    7.736597     7.9e+03
iter: 191  12:49:39    4.865682     1.0e+04
iter: 192  12:49:41    7.751737     7.9e+03
iter: 193  12:49:42   10.664753     1.3e+04
iter: 194  12:49:44   14.184599     1.9e+04
iter: 195  12:49:46   18.198006     2.5e+04
iter: 196  12:49:47   14.268590     1.9e+04
iter: 197  12:49:49   10.813438     1.3e+04
iter: 198  12:49:50    7.934480     8.1e+03
iter: 199  12:49:52    5.105587     1.1e+04
iter: 200  12:49:54    7.949698     8.1e+03
iter: 201  12:49:55   10.869703     1.3e+04
iter: 202  12:49:57   14.389335     1.9e+04
iter: 203  12:49:58   18.396831     2.5e+04
iter: 204  12:50:00   14.471440     1.9e+04
iter: 205  12:50:02   11.016578     1.3e+04
iter: 206  12:50:03    8.131716     8.3e+03
iter: 207  12:50:05    5.349704     1.1e+04
iter: 208  12:50:06    8.147001     8.3e+03
iter: 209  12:50:08   11.072008     1.3e+04
iter: 210  12:50:10   14.589374     1.9e+04
iter: 211  12:50:11   18.588898     2.5e+04
iter: 212  12:50:13   14.668823     1.9e+04
iter: 213  12:50:14   11.215333     1.3e+04
iter: 214  12:50:16    8.326126     8.5e+03
iter: 215  12:50:18    5.593161     1.2e+04
iter: 216  12:50:19    8.341456     8.5e+03
iter: 217  12:50:21   11.269784     1.3e+04
iter: 218  12:50:22   14.783277     1.9e+04
iter: 219  12:50:24   18.773375     2.5e+04
iter: 220  12:50:26   23.113735     3.1e+04
iter: 221  12:50:27   18.904300     2.5e+04
iter: 222  12:50:29   15.051202     1.9e+04
iter: 223  12:50:30   11.661124     1.4e+04
iter: 224  12:50:32    8.784261     9.0e+03
iter: 225  12:50:34    6.318475     1.3e+04
iter: 226  12:50:35    8.799677     9.0e+03
iter: 227  12:50:37   11.725544     1.4e+04
iter: 228  12:50:39   15.219403     1.9e+04
iter: 229  12:50:40   19.173741     2.5e+04
iter: 230  12:50:42   23.465932     3.1e+04
iter: 231  12:50:43   19.300048     2.5e+04
iter: 232  12:50:45   15.492130     2.0e+04
iter: 233  12:50:47   12.123289     1.4e+04
iter: 234  12:50:48    9.246387     9.6e+03
iter: 235  12:50:50   12.160490     1.4e+04
iter: 236  12:50:51   15.606021     2.0e+04
iter: 237  12:50:53   19.521491     2.5e+04
iter: 238  12:50:55   23.779648     3.1e+04
iter: 239  12:50:56   28.238520     3.7e+04
iter: 240  12:50:58   32.732301     4.2e+04
iter: 241  12:50:59   37.052370     4.6e+04
iter: 242  12:51:01   40.995636     4.8e+04
iter: 243  12:51:03   44.523400     4.9e+04
iter: 244  12:51:04   47.702284     5.0e+04
iter: 245  12:51:06   50.717007     4.9e+04
iter: 246  12:51:07   53.373310     4.7e+04
iter: 247  12:51:09   55.553875     4.5e+04
iter: 248  12:51:11   57.164590     4.1e+04
iter: 249  12:51:12   58.320521     3.6e+04
iter: 250  12:51:14   59.071371     3.2e+04
iter: 251  12:51:16   59.482200     2.7e+04
iter: 252  12:51:17   59.623155     2.3e+04
iter: 253  12:51:19   59.560207     2.0e+04
iter: 254  12:51:20   59.389466     1.9e+04
iter: 255  12:51:22   59.215176     1.8e+04
iter: 256  12:51:24   59.115869     1.8e+04
iter: 257  12:51:25   59.144200     1.8e+04
iter: 258  12:51:27   59.358286     1.8e+04
iter: 259  12:51:28   59.821384     1.9e+04
iter: 260  12:51:30   60.559961     1.9e+04
iter: 261  12:51:32   61.524243     2.0e+04
iter: 262  12:51:33   62.647795     2.1e+04
iter: 263  12:51:35   63.918046     2.3e+04
iter: 264  12:51:36   65.384237     2.4e+04
iter: 265  12:51:38   67.138313     2.6e+04
iter: 266  12:51:40   69.280968     2.9e+04
iter: 267  12:51:41   71.897349     3.2e+04
iter: 268  12:51:43   75.040523     3.4e+04
iter: 269  12:51:44   78.673038     3.7e+04
iter: 270  12:51:46   82.708787     4.0e+04
iter: 271  12:51:48   87.168832     4.3e+04
iter: 272  12:51:49   92.384896     4.5e+04
iter: 273  12:51:51   99.128602     5.0e+04
iter: 274  12:51:52  108.164849     5.5e+04
iter: 275  12:51:54  119.980144     6.2e+04
iter: 276  12:51:56  134.754473     7.0e+04
iter: 277  12:51:57  152.336797     7.9e+04
iter: 278  12:51:59  172.525522     8.8e+04
iter: 279  12:52:00  195.138147     1.0e+05
iter: 280  12:52:02  220.259346     1.1e+05
iter: 281  12:52:04  248.973894     1.3e+05
iter: 282  12:52:05  282.293559     1.5e+05
iter: 283  12:52:07  320.649216     1.8e+05
iter: 284  12:52:08  364.102103     2.1e+05
iter: 285  12:52:10  413.400907     2.4e+05
iter: 286  12:52:12  467.863426     2.8e+05
iter: 287  12:52:13  526.342059     3.1e+05
iter: 288  12:52:15  587.574861     3.5e+05
iter: 289  12:52:16  650.145112     3.8e+05
iter: 290  12:52:18  712.590428     4.1e+05
iter: 291  12:52:20  773.707065     4.4e+05
iter: 292  12:52:22  833.237711     4.6e+05
iter: 293  12:52:24  891.498136     4.9e+05
iter: 294  12:52:27  949.434684     5.1e+05
iter: 295  12:52:35 1008.586023     5.3e+05
iter: 296  12:52:39 1070.144643     5.4e+05
iter: 297  12:52:49 1134.764191     5.6e+05
iter: 298  12:53:00 1202.693103     5.7e+05
iter: 299  12:53:11 1273.473178     5.8e+05
iter: 300  12:53:21 1327.092581     3.8e+05
iter: 301  12:53:31 1358.853414     4.1e+05
iter: 302  12:53:42 1394.794054     4.6e+05
iter: 303  12:53:52 1435.220340     5.0e+05
iter: 304  12:54:03 1480.302391     5.4e+05
iter: 305  12:54:14 1530.426657     5.8e+05
iter: 306  12:54:25 1585.289159     6.2e+05
iter: 307  12:54:35 1644.915755     6.6e+05
iter: 308  12:54:46 1708.515953     7.0e+05
iter: 309  12:54:56 1775.524752     7.3e+05
iter: 310  12:55:07 1844.893313     7.6e+05
iter: 311  12:55:18 1915.976172     7.8e+05
iter: 312  12:55:29 1987.894879     7.9e+05
iter: 313  12:55:40 2060.543011     8.0e+05
iter: 314  12:55:51 2133.346325     8.1e+05
iter: 315  12:56:01 2206.597282     8.0e+05
iter: 316  12:56:12 2279.444511     7.9e+05
iter: 317  12:56:23 2352.171662     7.8e+05
iter: 318  12:56:34 2423.261448     7.5e+05
iter: 319  12:56:45 2493.275067     7.2e+05
iter: 320  12:56:55 2554.307510     5.3e+05
iter: 321  12:57:06 2609.042540     5.3e+05
iter: 322  12:57:17 2663.832281     5.1e+05
iter: 323  12:57:28 2723.517188     4.9e+05
iter: 324  12:57:38 2780.036866     4.7e+05
iter: 325  12:57:49 2840.836560     4.4e+05
iter: 326  12:58:00 2897.767162     4.2e+05
iter: 327  12:58:11 2957.737165     4.0e+05
iter: 328  12:58:22 3014.535126     3.8e+05
iter: 329  12:58:32 3071.412199     3.6e+05
iter: 330  12:58:43 3124.225829     3.2e+05
iter: 331  12:58:54 3157.565167     3.2e+05
iter: 332  12:59:05 3188.410716     3.2e+05
iter: 333  12:59:16 3222.273570     3.3e+05

Unoccupied orbitals did not converge after 333 iterations

Converged after 490 iterations.

Dipole moment: (0.000004, -0.000001, -0.000002) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.000006)
   1 C  ( 0.000000,  0.000000,  0.000006)
   2 H  ( 0.000000,  0.000000,  0.000001)
   3 H  ( 0.000000,  0.000000,  0.000001)
   4 H  ( 0.000000,  0.000000, -0.000001)
   5 H  ( 0.000000,  0.000000, -0.000001)

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

Kinetic:        +24.978499
Potential:      -29.004641
External:        +0.000000
XC:             -27.824363
Entropy (-ST):   +0.000000
Local:           +0.089579
SIC:             +2.114430
--------------------------
Free energy:    -29.646497
Extrapolated:   -29.646497

Spin contamination: 0.000018 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.18322    1.00000    -25.18321    1.00000
    1    -21.03402    1.00000    -21.03402    1.00000
    2    -18.02424    1.00000    -18.02424    1.00000
    3    -15.92580    1.00000    -15.92580    1.00000
    4    -14.85250    1.00000    -14.85249    1.00000
    5    -11.62636    1.00000    -11.62636    1.00000
    6   2560.86665    0.00000    235.38181    0.00000
    7   2660.04479    0.00000    339.17793    0.00000
    8   2754.90206    0.00000    431.95993    0.00000
    9   2812.90059    0.00000    478.11368    0.00000
   10   2829.77969    0.00000    577.34554    0.00000
   11   2884.77358    0.00000    655.73621    0.00000
   12   2921.67660    0.00000    715.54287    0.00000
   13   2941.79217    0.00000    919.14403    0.00000
   14   2948.21426    0.00000   1116.72658    0.00000
   15   2983.91060    0.00000   1746.50835    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
    4    -18.95164    1.00000    4    -18.95163    1.00000
    1    -18.95163    1.00000    0    -18.95162    1.00000
    2    -18.95159    1.00000    5    -18.95159    1.00000
    0    -18.95159    1.00000    1    -18.95159    1.00000
    5    -15.41997    1.00000    3    -15.41985    1.00000
    3    -15.41972    1.00000    2    -15.41984    1.00000
   13   2752.60527    0.00000   12    469.66830    0.00000
    8   2787.41563    0.00000   15    502.53076    0.00000
   12   2805.16559    0.00000   11    577.77519    0.00000
   15   2821.28352    0.00000   13    596.50296    0.00000
   14   2822.74495    0.00000    9    656.06293    0.00000
   11   2826.20925    0.00000   14    670.26591    0.00000
    9   2851.92527    0.00000   10    725.47236    0.00000
    7   2864.25980    0.00000    7    762.23314    0.00000
   10   2882.02774    0.00000    8    784.47592    0.00000
    6   2885.22398    0.00000    6   1470.64945    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.567326  -9.686570  -0.119244    1.000  1.000
band:   1    9.567325  -9.686569  -0.119244    1.000  1.000
band:   2    9.567325  -9.686568  -0.119243    1.000  1.000
band:   3    7.552339  -7.842461  -0.290123    1.000  1.000
band:   4    9.567320  -9.686564  -0.119244    1.000  1.000
band:   5    7.552422  -7.842538  -0.290116    1.000  1.000
---------------------------------------------------------
Total       53.374057 -54.431271  -1.057214


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.567322  -9.686566  -0.119244    1.000  1.000
band:   1    9.567321  -9.686565  -0.119244    1.000  1.000
band:   2    7.552381  -7.842501  -0.290120    1.000  1.000
band:   3    7.552382  -7.842502  -0.290120    1.000  1.000
band:   4    9.567322  -9.686567  -0.119244    1.000  1.000
band:   5    9.567321  -9.686565  -0.119244    1.000  1.000
---------------------------------------------------------
Total       53.374049 -54.431265  -1.057216


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.284     0.284   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.698     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:                                0.129     0.129   0.0% |
 Hartree integrate/restrict:                 0.153     0.153   0.0% |
 Poisson:                                    0.760     0.050   0.0% |
  Communicate from 1D:                       0.123     0.123   0.0% |
  Communicate from 2D:                       0.087     0.087   0.0% |
  Communicate to 1D:                         0.120     0.120   0.0% |
  Communicate to 2D:                         0.134     0.134   0.0% |
  FFT 1D:                                    0.097     0.097   0.0% |
  FFT 2D:                                    0.149     0.149   0.0% |
 XC 3D grid:                                 2.645     2.645   0.0% |
 vbar:                                       0.007     0.007   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               81678.563   166.096   0.2% |
 Apply hamiltonian:                          1.337     1.337   0.0% |
 Direct Minimisation step:               81444.029   405.108   0.5% |
  Get Search Direction:                   1192.825  1192.825   1.5% ||
  Gradient unoccupied orbitals:            169.391    63.086   0.1% |
   Apply hamiltonian:                       70.107    70.107   0.1% |
   Orthonormalize:                          36.198     0.083   0.0% |
    calc_s_matrix:                           6.607     6.607   0.0% |
    inverse-cholesky:                        4.848     4.848   0.0% |
    projections:                             0.043     0.043   0.0% |
    rotate_psi_s:                           24.618    24.618   0.0% |
  Inner loop:                            79623.825  2002.314   2.4% ||
   Density:                                 74.863     0.015   0.0% |
    Atomic density matrices:                11.104    11.104   0.0% |
    Mix:                                    47.060    47.060   0.1% |
    Multipole moments:                       0.530     0.530   0.0% |
    Pseudo density:                         16.154    16.136   0.0% |
     Symmetrize density:                     0.017     0.017   0.0% |
   Energy and gradients:                 59359.242   666.089   0.8% |
    KS e/g grid calculations:             3323.306   257.755   0.3% |
     Apply hamiltonian:                   3065.551  3065.551   3.7% ||
    SIC e/g grid calculations:           54880.353   855.961   1.0% |
     Get Pseudo Potential:               42732.055 42732.055  52.2% |--------------------|
     PAW:                                11292.337 11292.337  13.8% |-----|
    Unitary gradients:                     489.495   489.495   0.6% |
   Hamiltonian:                           1137.300     2.276   0.0% |
    Atomic:                                  0.160     0.158   0.0% |
     XC Correction:                          0.003     0.003   0.0% |
    Calculate atomic Hamiltonians:           0.198     0.198   0.0% |
    Communicate:                            29.798    29.798   0.0% |
    Hartree integrate/restrict:             39.022    39.022   0.0% |
    New Kinetic Energy:                     73.546    73.546   0.1% |
    Poisson:                               193.389     9.724   0.0% |
     Communicate from 1D:                   32.256    32.256   0.0% |
     Communicate from 2D:                   27.828    27.828   0.0% |
     Communicate to 1D:                     29.062    29.062   0.0% |
     Communicate to 2D:                     35.640    35.640   0.0% |
     FFT 1D:                                22.629    22.629   0.0% |
     FFT 2D:                                36.250    36.250   0.0% |
    XC 3D grid:                            793.583   793.583   1.0% |
    vbar:                                    5.329     5.329   0.0% |
   Unitary matrix:                           5.334     5.334   0.0% |
   Update Kohn-Sham energy:              17044.710     0.435   0.0% |
    Density:                              1081.654     0.228   0.0% |
     Atomic density matrices:              162.120   162.120   0.2% |
     Mix:                                  694.059   694.059   0.8% |
     Multipole moments:                     12.891    12.891   0.0% |
     Pseudo density:                       212.356   212.097   0.3% |
      Symmetrize density:                    0.259     0.259   0.0% |
    Hamiltonian:                         15962.620    29.840   0.0% |
     Atomic:                                 2.271     2.238   0.0% |
      XC Correction:                         0.033     0.033   0.0% |
     Calculate atomic Hamiltonians:          2.675     2.675   0.0% |
     Communicate:                          440.202   440.202   0.5% |
     Hartree integrate/restrict:           543.596   543.596   0.7% |
     New Kinetic Energy:                  1186.979  1186.979   1.4% ||
     Poisson:                             2713.757   136.411   0.2% |
      Communicate from 1D:                 450.543   450.543   0.6% |
      Communicate from 2D:                 392.381   392.381   0.5% |
      Communicate to 1D:                   417.180   417.180   0.5% |
      Communicate to 2D:                   505.704   505.704   0.6% |
      FFT 1D:                              316.177   316.177   0.4% |
      FFT 2D:                              495.360   495.360   0.6% |
     XC 3D grid:                         10972.488 10972.488  13.4% |----|
     vbar:                                  70.812    70.812   0.1% |
   projections:                              0.061     0.061   0.0% |
  Orthonormalize:                           52.880     0.142   0.0% |
   calc_s_matrix:                            9.269     9.269   0.0% |
   inverse-cholesky:                         8.056     8.056   0.0% |
   projections:                              0.074     0.074   0.0% |
   rotate_psi_s:                            35.339    35.339   0.0% |
 Inner loop:                                52.628     1.301   0.0% |
  Energy and gradients:                     44.044     0.123   0.0% |
   KS e/g grid calculations:                 2.765     0.074   0.0% |
    Apply hamiltonian:                       2.691     2.691   0.0% |
   SIC e/g grid calculations:               40.819     0.131   0.0% |
    Get Pseudo Potential:                   34.367    34.367   0.0% |
    PAW:                                     6.321     6.321   0.0% |
   Unitary gradients:                        0.336     0.336   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   7.282     0.000   0.0% |
   Density:                                  0.716     0.000   0.0% |
    Atomic density matrices:                 0.141     0.141   0.0% |
    Mix:                                     0.503     0.503   0.0% |
    Multipole moments:                       0.021     0.021   0.0% |
    Pseudo density:                          0.052     0.052   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              6.566     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:                             0.219     0.219   0.0% |
    Hartree integrate/restrict:              0.214     0.214   0.0% |
    New Kinetic Energy:                      0.949     0.949   0.0% |
    Poisson:                                 1.131     0.049   0.0% |
     Communicate from 1D:                    0.213     0.213   0.0% |
     Communicate from 2D:                    0.197     0.197   0.0% |
     Communicate to 1D:                      0.157     0.157   0.0% |
     Communicate to 2D:                      0.225     0.225   0.0% |
     FFT 1D:                                 0.092     0.092   0.0% |
     FFT 2D:                                 0.197     0.197   0.0% |
    XC 3D grid:                              4.034     4.034   0.0% |
    vbar:                                    0.014     0.014   0.0% |
 Orthonormalize:                             0.269     0.000   0.0% |
  Orthonormalize:                            0.269     0.000   0.0% |
   calc_s_matrix:                            0.050     0.050   0.0% |
   inverse-cholesky:                         0.073     0.073   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.145     0.145   0.0% |
 SIC e/g grid calculations:                 14.205     0.072   0.0% |
  Get Pseudo Potential:                     12.088    12.088   0.0% |
  PAW:                                       2.045     2.045   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                     217.662   217.662   0.3% |
-------------------------------------------------------------------
Total:                                             81900.208 100.0%

Memory usage: 8.20 GiB
Date: Sat Aug 26 13:00:31 2023
