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

User:   aes38@compute-18
Date:   Thu Sep 28 11:54:09 2023
Arch:   x86_64
Pid:    1116488
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicfromreal/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (7a0e975e9f)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/ethylene/Real/firstext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  C:
    name: Carbon
    id: 4aa54d4b901d75f77cc0ea3eec22967b
    Z: 6.0
    valence: 4
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/C.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.20,
                           lmax: 2}
    cutoffs: {filter: 1.14,
              core: 1.14}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -13.751   0.635
      - 2p(2.00)    -5.284   0.635
      -  s          13.461   0.635
      -  p          21.927   0.635
      -  d           0.000   0.635
  
    # LCAO basis set for C:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/C.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=5.5938 Bohr: 2s-sz confined orbital
    #     l=1, rc=6.8750 Bohr: 2p-sz confined orbital
    #     l=0, rc=7.5625 Bohr: NGTO(s,0.1596000)
    #     l=0, rc=13.1094 Bohr: NGTO(s,0.0469000)
    #     l=1, rc=7.7344 Bohr: NGTO(p,0.1517000)
    #     l=1, rc=13.9531 Bohr: NGTO(p,0.0404100)
    #     l=2, rc=4.4688 Bohr: NGTO(d,0.5500000)
    #     l=2, rc=8.0469 Bohr: NGTO(d,0.1510000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*148 grid
  Fine grid: 264*288*296 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*296 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 1, 2]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 188.74 MiB
  Calculator: 41.57 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.16 MiB
      Arrays: 11.15 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 15.30 MiB
      Arrays psit_nG: 13.23 MiB
      Eigensolver: 2.07 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 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: False,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: PM,
                max_step_inner_loop: 0.25,
                maxiter_inner_loop: 200,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: True,
                printinnerloop: True,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}

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.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: PZ-SIC
       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: 237.30 MiB
  Calculator: 56.86 MiB
    Density: 15.11 MiB
      Arrays: 15.00 MiB
      Localized functions: 0.10 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.16 MiB
      Arrays: 11.15 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 30.60 MiB
      Arrays psit_nG: 26.46 MiB
      Eigensolver: 4.13 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 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 atomic densities
Creating initial wave functions:
  16 bands from LCAO basis set

              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
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    /         |                                                |  
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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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 |        /                                                /      
 |       /                                                /       
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 |     /                                                /         
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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 C     10.000000   10.923542   11.892732    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.923542   10.563732    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   11.847084   12.456465    ( 0.0000,  0.0000,  0.0000)
   3 H     10.000000   10.000000   12.456465    ( 0.0000,  0.0000,  0.0000)
   4 H     10.000000   11.847084   10.000000    ( 0.0000,  0.0000,  0.0000)
   5 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.847084    0.000000   144     0.1517
  3. axis:    no     0.000000    0.000000   22.456465   148     0.1517

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

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

Initial localization: ...
Pipek-Mezey localization started
Pipek-Mezey localization finished
Done
     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 12:01:44     6.718479  +2.81  -14.41c   -0.0000          24
iter:   2 12:09:15    20.477852  +2.94  -15.45c   -0.0000          34
iter:   3 12:11:47     0.651136  +2.57  -15.31c   +0.0000          20
iter:   4 12:20:44    12.970696  +2.85  -15.10c   -0.0000          28
iter:   5 12:25:27     5.264222  +2.76  -15.16c   -0.0000          19
iter:   6 12:32:26     7.024946  +2.78  -15.14c   +0.0000          20
iter:   7 12:34:50    -6.730144  +2.59  -15.11c   -0.0000          19
iter:   8 12:39:42   -16.178276  +2.20  -15.32c   +0.0000          23
iter:   9 12:41:50   -15.572216  +2.40  -15.20c   +0.0000          24
iter:  10 12:43:20   -15.618203  +2.11  -15.25c   +0.0000          22
iter:  11 12:57:01   -23.443973  +1.66  -5.44c   +0.0180          49
iter:  12 12:58:45   -24.517938  +1.19  -6.23c   +0.0209          33
iter:  13 13:00:34   -24.974875  +0.96  -5.33c   +0.0268          36
iter:  14 13:10:59   -15.267649  +2.30  -2.10    +0.0230         191
iter:  15 13:18:40   -16.102013  +2.14  -14.80c   -0.0000          28
iter:  16 13:27:05    -9.068173  +2.31  -15.34c   -0.0000          30
iter:  17 13:31:53   -14.257059  +2.19  -15.34c   -0.0000          22
iter:  18 13:33:48   -15.904672  +1.96  -15.23c   -0.0000          18
iter:  19 13:44:42    -9.484997  +2.50  -15.21c   -0.0000          22
iter:  20 13:48:56   -18.458439  +1.94  -15.24c   +0.0000          21
iter:  21 13:54:35   -18.733510  +1.83  -15.35c   +0.0000          29
iter:  22 13:58:50   -17.300178  +2.05  -15.33c   -0.0000          22
iter:  23 14:05:40    -8.556930  +2.65  -15.33c   -0.0000          17
iter:  24 14:06:55   -15.783472  +2.33  -15.17c   +0.0000          15
iter:  25 14:12:37   -17.660531  +2.10  -15.31c   +0.0000          31
iter:  26 14:16:35   -17.125707  +2.23  -15.29c   +0.0000          14
iter:  27 14:18:23   -18.157078  +2.15  -15.56c   +0.0000          15
iter:  28 14:30:19   -15.797483  +2.06  -15.18c   +0.0000          35
iter:  29 14:37:16   -17.149782  +1.93  -15.62c   +0.0000          20
iter:  30 14:46:42   -16.807100  +1.85  -15.12c   -0.0000          27
iter:  31 14:48:55   -17.212036  +1.73  -14.51c   +0.0000          19
iter:  32 15:06:34   -21.489660  +1.96  -2.00    -0.0028         122
iter:  33 15:16:16   -17.627709  +2.03  -14.81c   +0.0000          20
iter:  34 15:23:37   -14.671572  +2.04  -15.25c   +0.0000          30
iter:  35 15:28:53   -17.889882  +2.24  -15.35c   -0.0000          19
iter:  36 15:37:23   -17.262068  +2.02  -14.91c   -0.0000          32
iter:  37 15:44:42   -15.609721  +1.80  -15.56c   -0.0000          29
iter:  38 15:47:26   -18.038688  +1.99  -14.58c   +0.0000          36
iter:  39 15:52:39   -12.797508  +2.49  -15.34c   -0.0000          18
iter:  40 16:03:51   -14.665988  +2.33  -15.03c   -0.0000          15
iter:  41 16:06:01   -21.660123  +1.87  -15.27c   -0.0000          25
iter:  42 16:07:20   -17.210439  +2.16  -15.38c   -0.0000          17
iter:  43 16:17:02   -13.293576  +2.41  -15.33c   -0.0000          19
iter:  44 16:18:20   -21.872076  +1.86  -15.13c   +0.0000          17
iter:  45 16:19:46   -18.486698  +2.15  -15.14c   -0.0000          20
iter:  46 16:26:41   -18.867114  +1.82  -15.15c   +0.0000          49
iter:  47 16:35:49   -17.930967  +1.83  -15.56c   -0.0000          19
iter:  48 16:47:43   -17.916992  +1.84  -15.44c   -0.0000          49
iter:  49 16:53:30   -19.138598  +1.86  -15.13c   +0.0000          33
iter:  50 17:07:00   -28.905188  +1.22  -5.55c   -0.0004          46
iter:  51 17:08:28   -29.425282  +0.38  -5.07c   -0.0000          29
iter:  52 17:09:42   -29.500063  +0.07  -5.22c   +0.0001          24
iter:  53 17:11:00   -29.559010  -0.22  -6.02c   +0.0001          25
iter:  54 17:12:19   -29.595570  -0.35  -5.23c   +0.0001          26
iter:  55 17:13:24   -29.611721  -0.63  -5.82c   +0.0001          21
iter:  56 17:14:08   -29.620381  -0.91  -6.32c   +0.0001          14
iter:  57 17:14:48   -29.625408  -1.12  -5.75c   +0.0001          13
iter:  58 17:15:30   -29.628172  -1.29  -5.78c   +0.0001          14
iter:  59 17:16:14   -29.629587c -1.40  -6.30c   +0.0001          15
iter:  60 17:16:58   -29.630594c -1.50  -6.26c   +0.0001          15
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iter: 524 03:00:25   -29.644346c -3.79  -6.21c   +0.0001           5
iter: 525 03:00:39   -29.644353c -4.07  -5.62c   +0.0001           4
iter: 526 03:00:59   -29.644296c -2.83  -5.72c   +0.0001           6
iter: 527 03:01:21   -29.644197c -3.87  -5.43c   +0.0001           7
iter: 528 03:01:55   -29.643875c -3.49  -5.83c   +0.0001          11
iter: 529 03:02:40   -29.643063c -2.07  -5.96c   +0.0001          15
iter: 530 03:03:02   -29.642914c -1.99  -5.34c   +0.0001           7
iter: 531 03:03:35   -29.643288c -3.06  -5.78c   +0.0001          10
iter: 532 03:03:54   -29.643156c -3.61  -5.33c   +0.0001           6
iter: 533 03:04:12   -29.643244c -3.11  -5.43c   +0.0001           5
iter: 534 03:04:20   -29.643253c -4.11  -5.86c   +0.0001           2
iter: 535 03:04:37   -29.643208c -4.26  -5.76c   +0.0001           5
iter: 536 03:04:45   -29.643218c -3.83  -5.63c   +0.0001           2
iter: 537 03:04:59   -29.643198c -5.06  -6.24c   +0.0001           4
iter: 538 03:05:07   -29.643191c -4.92  -6.00c   +0.0001           2
iter: 539 03:05:14   -29.643189c -4.52  -6.17c   +0.0001           2
iter: 540 03:05:29   -29.643185c -3.68  -5.78c   +0.0001           4
iter: 541 03:05:43   -29.643182c -3.37  -5.43c   +0.0001           4
iter: 542 03:06:01   -29.643181c -3.52  -6.06c   +0.0001           5
iter: 543 03:06:26   -29.643148c -2.19  -6.02c   +0.0001           8
iter: 544 03:06:44   -29.643160c -2.38  -5.91c   +0.0001           5
iter: 545 03:07:01   -29.643178c -3.36  -6.12c   +0.0001           5
iter: 546 03:07:15   -29.643182c -4.16  -6.01c   +0.0001           4
iter: 547 03:07:33   -29.643185c -3.53  -6.73c   +0.0001           5
iter: 548 03:07:55   -29.643172c -2.40  -5.76c   +0.0001           7
iter: 549 03:08:09   -29.643187c -4.12  -6.20c   +0.0001           4
iter: 550 03:08:17   -29.643187c -5.17  -6.11c   +0.0001           2
iter: 551 03:08:25   -29.643187c -4.77  -5.96c   +0.0001           2
iter: 552 03:08:32   -29.643187c -4.75  -6.16c   +0.0001           2
iter: 553 03:08:40   -29.643187c -4.08  -5.99c   +0.0001           2
iter: 554 03:08:48   -29.643187c -5.58  -6.45c   +0.0001           2
iter: 555 03:08:55   -29.643187c -5.05  -6.44c   +0.0001           2
iter: 556 03:09:03   -29.643185c -4.71  -6.18c   +0.0001           2
iter: 557 03:09:17   -29.643183c -4.04  -5.91c   +0.0001           4
iter: 558 03:09:32   -29.643178c -4.25  -5.81c   +0.0001           4
iter: 559 03:09:49   -29.643167c -3.88  -6.28c   +0.0001           5
iter: 560 03:10:07   -29.643150c -4.03  -6.00c   +0.0001           5
iter: 561 03:10:37   -29.643121c -3.93  -6.14c   +0.0001           9
iter: 562 03:11:12   -29.643042c -3.27  -6.97c   +0.0001          11
iter: 563 03:11:20   -29.643032c -2.48  -5.26c   +0.0001           2
iter: 564 03:11:40   -29.643077c -3.59  -6.51c   +0.0001           6
iter: 565 03:11:58   -29.643061c -3.95  -6.04c   +0.0001           5
iter: 566 03:12:12   -29.643066c -5.10  -5.89c   +0.0001           4
iter: 567 03:12:27   -29.643071c -5.02  -5.80c   +0.0001           4
iter: 568 03:12:34   -29.643070c -4.70  -6.04c   +0.0001           2
iter: 569 03:12:42   -29.643068c -4.91  -6.06c   +0.0001           2
iter: 570 03:12:50   -29.643068c -5.22  -6.08c   +0.0001           2
iter: 571 03:12:57   -29.643068c -5.78  -6.27c   +0.0001           2
iter: 572 03:13:05   -29.643066c -5.21  -5.54c   +0.0001           2
iter: 573 03:13:19   -29.643061c -3.42  -5.74c   +0.0001           4
iter: 574 03:13:27   -29.643060c -4.17  -5.91c   +0.0001           2
iter: 575 03:13:35   -29.643058c -4.41  -5.99c   +0.0001           2
iter: 576 03:13:49   -29.643054c -3.85  -5.71c   +0.0001           4
iter: 577 03:14:09   -29.643031c -3.30  -6.16c   +0.0001           6
iter: 578 03:14:23   -29.643033c -3.67  -5.47c   +0.0001           4
iter: 579 03:14:37   -29.643031c -4.12  -5.56c   +0.0001           4
iter: 580 03:14:52   -29.643021c -4.07  -6.06c   +0.0001           4
iter: 581 03:15:14   -29.642997c -4.09  -6.53c   +0.0001           7
iter: 582 03:15:48   -29.642921c -4.03  -6.00c   +0.0001          11
iter: 583 03:16:05   -29.642928c -2.89  -5.98c   +0.0001           5
iter: 584 03:16:23   -29.642963c -4.31  -6.40c   +0.0001           5
iter: 585 03:16:40   -29.642942c -3.90  -6.34c   +0.0001           5
iter: 586 03:16:48   -29.642951c -4.01  -5.60c   +0.0001           2
iter: 587 03:16:56   -29.642949c -4.91  -6.23c   +0.0001           2
iter: 588 03:17:03   -29.642948c -5.90  -6.50c   +0.0001           2
iter: 589 03:17:11   -29.642948c -5.72  -6.11c   +0.0001           2
iter: 590 03:17:19   -29.642947c -4.97  -6.02c   +0.0001           2
iter: 591 03:17:27   -29.642948c -4.37  -5.83c   +0.0001           2
iter: 592 03:17:34   -29.642949c -4.65  -5.95c   +0.0001           2
iter: 593 03:17:42   -29.642951c -5.09  -6.13c   +0.0001           2
iter: 594 03:17:50   -29.642954c -3.60  -5.64c   +0.0001           2
iter: 595 03:17:58   -29.642954c -4.18  -5.89c   +0.0001           2
iter: 596 03:18:05   -29.642953c -5.46  -6.29c   +0.0001           2
iter: 597 03:18:13   -29.642953c -6.11c -6.60c   +0.0001           2

Occupied states converged after 1013 KS and 1578 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 597 iterations.

Dipole moment: (0.000025, 0.000293, 0.000005) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000117)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000,  0.000005)
   1 C  ( 0.000000,  0.000000, -0.000000)
   2 H  ( 0.000000,  0.000000, -0.000001)
   3 H  ( 0.000000,  0.000000, -0.000001)
   4 H  ( 0.000000,  0.000000, -0.000000)
   5 H  ( 0.000000,  0.000000, -0.000000)

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

Kinetic:        +24.981653
Potential:      -29.004548
External:        +0.000000
XC:             -27.823324
Entropy (-ST):   +0.000000
Local:           +0.089025
SIC:             +2.114241
--------------------------
Free energy:    -29.642953
Extrapolated:   -29.642953

Spin contamination: 0.000014 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.18413    1.00000    -25.18409    1.00000
    1    -21.03489    1.00000    -21.03484    1.00000
    2    -18.02512    1.00000    -18.02507    1.00000
    3    -15.92670    1.00000    -15.92667    1.00000
    4    -14.85335    1.00000    -14.85331    1.00000
    5    -11.62720    1.00000    -11.62717    1.00000
    6     -0.09299    0.00000     -0.71222    0.00000
    7      0.58460    0.00000      0.27012    0.00000
    8      2.04366    0.00000      1.24556    0.00000
    9      2.92606    0.00000      2.64300    0.00000
   10      4.50184    0.00000      3.55385    0.00000
   11      5.90519    0.00000      4.50903    0.00000
   12      8.70849    0.00000      6.12471    0.00000
   13      9.93722    0.00000     10.44421    0.00000
   14     12.80846    0.00000     12.23049    0.00000
   15     20.78514    0.00000     17.75544    0.00000

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

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    0    -18.95267    1.00000    3    -18.95249    1.00000
    1    -18.95257    1.00000    2    -18.95247    1.00000
    2    -18.95234    1.00000    1    -18.95240    1.00000
    3    -18.95232    1.00000    0    -18.95238    1.00000
    4    -15.42079    1.00000    4    -15.42095    1.00000
    5    -15.42071    1.00000    5    -15.42046    1.00000
   14      3.21398    0.00000    6     -0.04224    0.00000
   10      3.64801    0.00000    7      1.02100    0.00000
    9      5.62126    0.00000    9      2.85520    0.00000
   15      5.81624    0.00000   10      3.31610    0.00000
   13      6.90718    0.00000    8      4.79330    0.00000
   11      6.93500    0.00000   13      5.40237    0.00000
    8      7.33357    0.00000   11      7.55854    0.00000
    6      8.67475    0.00000   15      7.87922    0.00000
    7      9.85628    0.00000   12      9.98337    0.00000
   12     10.10139    0.00000   14     15.29734    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.567492  -9.686614  -0.119123    1.000  1.000
band:   1    9.567363  -9.686598  -0.119235    1.000  1.000
band:   2    9.567375  -9.686614  -0.119239    1.000  1.000
band:   3    9.567368  -9.686608  -0.119240    1.000  1.000
band:   4    7.552465  -7.842559  -0.290094    1.000  1.000
band:   5    7.552421  -7.842519  -0.290098    1.000  1.000
---------------------------------------------------------
Total       53.374484 -54.431513  -1.057028


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.567362  -9.686608  -0.119246    1.000  1.000
band:   1    9.567369  -9.686614  -0.119245    1.000  1.000
band:   2    9.567347  -9.686591  -0.119244    1.000  1.000
band:   3    9.567360  -9.686600  -0.119240    1.000  1.000
band:   4    7.552491  -7.842603  -0.290112    1.000  1.000
band:   5    7.552345  -7.842472  -0.290126    1.000  1.000
---------------------------------------------------------
Total       53.374274 -54.431487  -1.057213


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            0.752     0.003   0.0% |
 Atomic:                                0.000     0.000   0.0% |
  XC Correction:                        0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:         0.001     0.001   0.0% |
 Communicate:                           0.049     0.049   0.0% |
 Hartree integrate/restrict:            0.048     0.048   0.0% |
 Initialize Hamiltonian:                0.001     0.001   0.0% |
 Poisson:                               0.202     0.007   0.0% |
  Communicate from 1D:                  0.031     0.031   0.0% |
  Communicate from 2D:                  0.066     0.066   0.0% |
  Communicate to 1D:                    0.032     0.032   0.0% |
  Communicate to 2D:                    0.032     0.032   0.0% |
  FFT 1D:                               0.013     0.013   0.0% |
  FFT 2D:                               0.021     0.021   0.0% |
 XC 3D grid:                            0.444     0.444   0.0% |
 vbar:                                  0.004     0.004   0.0% |
LCAO initialization:                    0.722     0.353   0.0% |
 LCAO eigensolver:                      0.342     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.330     0.330   0.0% |
  Orbital Layouts:                      0.011     0.011   0.0% |
  Potential matrix:                     0.000     0.000   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.015     0.015   0.0% |
 Set positions (LCAO WFS):              0.012     0.008   0.0% |
  Basic WFS set positions:              0.000     0.000   0.0% |
  Basis functions set positions:        0.000     0.000   0.0% |
  P tci:                                0.000     0.000   0.0% |
  ST tci:                               0.002     0.002   0.0% |
  mktci:                                0.001     0.001   0.0% |
Redistribute:                           0.000     0.000   0.0% |
SCF-cycle:                          55440.495    14.479   0.0% |
 Apply hamiltonian:                     0.134     0.134   0.0% |
 Density:                               0.044     0.000   0.0% |
  Atomic density matrices:              0.002     0.002   0.0% |
  Mix:                                  0.033     0.033   0.0% |
  Multipole moments:                    0.000     0.000   0.0% |
  Pseudo density:                       0.007     0.007   0.0% |
   Symmetrize density:                  0.000     0.000   0.0% |
 Direct Minimisation step:          55419.764   180.347   0.3% |
  Get Search Direction:               687.844   687.844   1.2% |
  Inner loop:                       54504.322  1499.718   2.7% ||
   Density:                             5.966     0.003   0.0% |
    Atomic density matrices:            0.913     0.913   0.0% |
    Mix:                                3.605     3.605   0.0% |
    Multipole moments:                  0.013     0.013   0.0% |
    Pseudo density:                     1.431     1.427   0.0% |
     Symmetrize density:                0.004     0.004   0.0% |
   Energy and gradients:            40625.244   526.453   0.9% |
    KS e/g grid calculations:        1602.996   230.844   0.4% |
     Apply hamiltonian:              1372.151  1372.151   2.5% ||
    SIC e/g grid calculations:      38234.053   546.005   1.0% |
     Get Pseudo Potential:          22888.430 22888.430  41.3% |----------------|
     PAW:                           14799.618 14799.618  26.7% |----------|
    Unitary gradients:                261.742   261.742   0.5% |
   Hamiltonian:                        91.296     0.265   0.0% |
    Atomic:                             0.029     0.029   0.0% |
     XC Correction:                     0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:      0.040     0.040   0.0% |
    Communicate:                        5.497     5.497   0.0% |
    Hartree integrate/restrict:         4.092     4.092   0.0% |
    New Kinetic Energy:                 4.336     4.336   0.0% |
    Poisson:                           22.507     0.660   0.0% |
     Communicate from 1D:               5.191     5.191   0.0% |
     Communicate from 2D:               4.670     4.670   0.0% |
     Communicate to 1D:                 3.538     3.538   0.0% |
     Communicate to 2D:                 5.166     5.166   0.0% |
     FFT 1D:                            1.322     1.322   0.0% |
     FFT 2D:                            1.960     1.960   0.0% |
    XC 3D grid:                        54.118    54.118   0.1% |
    vbar:                               0.413     0.413   0.0% |
   Unitary matrix:                      8.477     8.477   0.0% |
   Update Kohn-Sham energy:         12273.608     0.779   0.0% |
    Density:                          709.278     0.403   0.0% |
     Atomic density matrices:         100.881   100.881   0.2% |
     Mix:                             469.843   469.843   0.8% |
     Multipole moments:                 1.727     1.727   0.0% |
     Pseudo density:                  136.424   136.063   0.2% |
      Symmetrize density:               0.361     0.361   0.0% |
    Hamiltonian:                    11563.551    34.883   0.1% |
     Atomic:                            3.604     3.549   0.0% |
      XC Correction:                    0.055     0.055   0.0% |
     Calculate atomic Hamiltonians:     5.000     5.000   0.0% |
     Communicate:                     721.806   721.806   1.3% ||
     Hartree integrate/restrict:      501.092   501.092   0.9% |
     New Kinetic Energy:              564.469   564.469   1.0% |
     Poisson:                        2719.421    86.721   0.2% |
      Communicate from 1D:            618.678   618.678   1.1% |
      Communicate from 2D:            578.308   578.308   1.0% |
      Communicate to 1D:              439.135   439.135   0.8% |
      Communicate to 2D:              566.697   566.697   1.0% |
      FFT 1D:                         172.313   172.313   0.3% |
      FFT 2D:                         257.570   257.570   0.5% |
     XC 3D grid:                     6959.657  6959.657  12.6% |----|
     vbar:                             53.619    53.619   0.1% |
   projections:                         0.014     0.014   0.0% |
  Orthonormalize:                      47.250     0.264   0.0% |
   calc_s_matrix:                       5.208     5.208   0.0% |
   inverse-cholesky:                    4.297     4.297   0.0% |
   projections:                         0.166     0.166   0.0% |
   rotate_psi_s:                       37.315    37.315   0.1% |
 Hamiltonian:                           0.793     0.002   0.0% |
  Atomic:                               0.000     0.000   0.0% |
   XC Correction:                       0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:        0.000     0.000   0.0% |
  Communicate:                          0.070     0.070   0.0% |
  Hartree integrate/restrict:           0.027     0.027   0.0% |
  New Kinetic Energy:                   0.040     0.040   0.0% |
  Poisson:                              0.165     0.006   0.0% |
   Communicate from 1D:                 0.032     0.032   0.0% |
   Communicate from 2D:                 0.033     0.033   0.0% |
   Communicate to 1D:                   0.030     0.030   0.0% |
   Communicate to 2D:                   0.033     0.033   0.0% |
   FFT 1D:                              0.012     0.012   0.0% |
   FFT 2D:                              0.018     0.018   0.0% |
  XC 3D grid:                           0.485     0.485   0.0% |
  vbar:                                 0.004     0.004   0.0% |
 Initial Localization:                  2.983     2.983   0.0% |
 Orthonormalize:                        0.077     0.000   0.0% |
  Orthonormalize:                       0.077     0.000   0.0% |
   calc_s_matrix:                       0.009     0.009   0.0% |
   inverse-cholesky:                    0.008     0.008   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.059     0.059   0.0% |
 SIC e/g grid calculations:             2.223     0.057   0.0% |
  Get Pseudo Potential:                 1.312     1.312   0.0% |
  PAW:                                  0.853     0.853   0.0% |
 projections:                           0.000     0.000   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                  8.050     8.050   0.0% |
--------------------------------------------------------------
Total:                                        55450.019 100.0%

Memory usage: 1.84 GiB
Date: Fri Sep 29 03:18:19 2023
