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

User:   aes38@compute-10
Date:   Thu Sep 28 11:54:58 2023
Arch:   x86_64
Pid:    3052641
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicfromreal/ninthext
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: 187.14 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: 235.96 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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  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                  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 12:05:45    29.324585  +3.05  -1.54    +0.1296         132
iter:   2 12:12:00    13.476929  +2.91  -14.66c   +0.0000          24
iter:   3 12:22:42    16.288958  +2.91  -15.44c   +0.0000          29
iter:   4 12:27:24     5.923341  +2.75  -15.23c   +0.0000          48
iter:   5 12:32:25    10.203831  +2.85  -15.38c   +0.0000          41
iter:   6 12:37:28    -1.638611  +2.64  -15.48c   -0.0000          27
iter:   7 12:42:23    -6.565077  +2.50  -15.32c   +0.0000          24
iter:   8 12:44:28    -4.775712  +2.59  -15.37c   -0.0000          23
iter:   9 12:46:22    -8.360014  +2.31  -15.21c   +0.0000          18
iter:  10 13:09:53    -3.213165  +2.49  -2.04    -0.0939         229
iter:  11 13:17:46    -4.233471  +2.49  -2.15    -0.0422         147
iter:  12 13:27:19    -1.415124  +2.61  -14.86c   -0.0000          43
iter:  13 13:30:22   -10.462963  +2.37  -15.48c   +0.0000          49
iter:  14 13:35:16   -16.824983  +2.27  -15.14c   +0.0000          24
iter:  15 13:42:58   -11.459360  +2.37  -15.60c   -0.0000          40
iter:  16 13:45:39   -19.446887  +2.14  -14.86c   +0.0000          22
iter:  17 13:47:40   -14.676214  +2.22  -14.80c   +0.0000          19
iter:  18 13:51:50   -19.518157  +2.04  -15.42c   -0.0000          19
iter:  19 14:05:14   -25.074827  +1.85  -2.91    +0.0049          39
iter:  20 14:23:42   -17.622816  +2.14  -2.00    -0.0084         127
iter:  21 14:29:21   -19.057075  +1.86  -14.75c   +0.0000          30
iter:  22 14:30:45   -21.979734  +1.70  -15.27c   +0.0000          20
iter:  23 14:40:00   -11.730915  +2.31  -15.25c   -0.0000          22
iter:  24 14:45:26   -15.564634  +2.13  -15.57c   +0.0000          23
iter:  25 14:46:53   -19.133520  +1.73  -15.21c   -0.0000          21
iter:  26 14:59:30   -24.848401  +2.01  -2.42    +0.0021          32
iter:  27 15:04:57   -15.547457  +2.06  -14.65c   -0.0000          21
iter:  28 15:06:23   -20.759849  +1.72  -15.24c   +0.0000          20
iter:  29 15:14:52   -16.848554  +1.83  -14.52c   +0.0000          29
iter:  30 15:16:26   -20.436532  +1.57  -15.52c   +0.0000          24
iter:  31 15:23:32   -19.200689  +1.68  -15.18c   +0.0000          24
iter:  32 15:39:40   -22.709806  +1.93  -2.39    +0.0006          97
iter:  33 15:49:45   -11.924465  +2.28  -14.60c   +0.0000          17
iter:  34 16:07:51   -22.676371  +1.97  -1.77    +0.0014         130
iter:  35 16:14:15   -15.461396  +2.24  -14.43c   -0.0000          17
iter:  36 16:26:58   -25.459155  +1.99  -2.49    +0.0009          35
iter:  37 16:47:39   -19.577257  +2.22  -2.18    -0.0009         172
iter:  38 16:53:10   -18.233153  +1.83  -15.08c   +0.0000          25
iter:  39 16:55:15   -19.614396  +1.91  -15.18c   +0.0000          23
iter:  40 16:56:45   -20.205973  +1.57  -15.24c   +0.0000          22
iter:  41 16:59:22   -21.858015  +1.54  -15.35c   -0.0000          22
iter:  42 17:07:32   -17.922965  +1.77  -15.30c   -0.0000          23
iter:  43 17:15:33   -16.883358  +2.09  -15.03c   +0.0000          19
iter:  44 17:33:33   -22.496887  +2.01  -2.11    +0.0001         127
iter:  45 17:36:03   -21.588134  +1.88  -14.95c   +0.0000          28
iter:  46 17:43:11   -14.359624  +2.09  -15.48c   -0.0000          25
iter:  47 17:44:54   -21.650357  +1.38  -14.93c   -0.0000          26
iter:  48 17:54:57   -18.933745  +1.64  -15.35c   +0.0000          29
iter:  49 17:56:38   -20.311951  +1.67  -15.29c   -0.0000          27
iter:  50 17:58:06   -19.473297  +1.60  -15.11c   +0.0000          21
iter:  51 17:59:31   -20.683872  +1.40  -15.31c   +0.0000          20
iter:  52 18:07:07   -18.752011  +1.80  -15.02c   -0.0000          22
iter:  53 18:08:50   -21.531485  +1.58  -14.68c   -0.0000          27
iter:  54 18:17:14   -16.597003  +2.05  -15.38c   -0.0000          30
iter:  55 18:22:48   -17.651547  +1.73  -15.16c   +0.0000          27
iter:  56 18:25:28   -19.881537  +1.69  -14.93c   +0.0000          27
iter:  57 18:31:11   -23.091121  +0.67  -4.89c   -0.0000          39
iter:  58 18:37:47   -23.855464  +1.88  -2.04    +0.0000         122
iter:  59 18:49:59   -13.925006  +2.06  -14.51c   -0.0000          21
iter:  60 18:55:26   -19.796770  +1.80  -14.98c   +0.0000          22
iter:  61 18:56:53   -21.628753  +1.34  -15.43c   +0.0000          21
iter:  62 19:04:22   -20.244666  +1.55  -15.47c   +0.0000          19
iter:  63 19:05:56   -22.679786  +1.27  -15.03c   -0.0000          24
iter:  64 19:10:52   -19.545928  +1.74  -15.21c   -0.0000          25
iter:  65 19:15:03   -12.606134  +2.30  -15.24c   +0.0000          20
iter:  66 19:20:35   -19.390430  +1.69  -15.39c   -0.0000          26
iter:  67 19:23:38   -20.615659  +1.99  -14.93c   -0.0000          19
iter:  68 19:25:44   -20.871708  +1.64  -15.21c   -0.0000          38
iter:  69 19:29:45   -18.079571  +2.14  -15.33c   -0.0000          15
iter:  70 19:39:58   -18.698118  +2.03  -15.31c   +0.0000          18
iter:  71 19:49:43   -20.431934  +1.67  -15.28c   +0.0000          20
iter:  72 20:01:46   -19.558545  +1.79  -15.28c   +0.0000          23
iter:  73 20:07:34   -19.186151  +2.06  -15.49c   +0.0000          19
iter:  74 20:08:57   -19.026303  +2.04  -15.35c   +0.0000          19
iter:  75 20:16:09   -17.732661  +2.16  -15.21c   -0.0000          27
iter:  76 20:23:06   -15.903304  +2.21  -15.31c   -0.0000          20
iter:  77 20:30:19   -15.936066  +2.23  -15.19c   +0.0000          27
iter:  78 20:35:35   -18.523898  +2.16  -15.32c   +0.0000          20
iter:  79 20:40:14   -15.324182  +2.28  -15.10c   -0.0000          18
iter:  80 20:42:01   -16.329084  +2.31  -15.27c   +0.0000          15
iter:  81 20:49:14   -17.357999  +2.22  -15.23c   +0.0000          12
iter:  82 20:52:01   -20.572357  +1.91  -15.56c   -0.0000          12
iter:  83 20:53:37   -16.589485  +2.34  -15.30c   +0.0000          10
iter:  84 20:55:20   -14.554722  +2.50  -15.28c   -0.0000          13
iter:  85 21:00:26   -15.925974  +2.20  -15.46c   -0.0000          15
iter:  86 21:02:08   -18.323343  +2.38  -15.17c   +0.0000          13
iter:  87 21:03:16   -20.018729  +2.03  -15.16c   +0.0000          12
iter:  88 21:04:30   -16.922897  +2.44  -15.25c   +0.0000          15
iter:  89 21:05:37   -20.677593  +2.03  -15.21c   +0.0000          12
iter:  90 21:06:40   -16.818411  +2.50  -15.06c   -0.0000          10
iter:  91 21:07:50   -17.920687  +2.65  -15.25c   +0.0000          13
iter:  92 21:17:50   -21.021796  +2.12  -1.93    +0.0055         127
iter:  93 21:22:40   -22.238678  +1.01  -4.54c   +0.0006          38
iter:  94 21:29:09   -22.449825  +1.94  -2.05    +0.0020         119
iter:  95 21:31:32   -17.266993  +2.79  -14.79c   +0.0000          15
iter:  96 21:32:47   -17.576562  +2.56  -15.32c   +0.0000          15
iter:  97 21:40:10   -16.545111  +2.47  -15.42c   -0.0000          15
iter:  98 21:41:22   -17.105940  +2.70  -15.43c   +0.0000          14
iter:  99 21:43:01   -16.274479  +2.84  -15.13c   +0.0000          11
iter: 100 21:44:49   -14.377091  +2.77  -15.06c   +0.0000          15
iter: 101 21:47:53   -22.141351  +1.95  -15.39c   -0.0000          19
iter: 102 21:49:41   -14.494783  +2.67  -15.48c   -0.0000          15
iter: 103 21:53:42   -16.734677  +2.65  -15.47c   -0.0000          15
iter: 104 22:01:23   -10.770653  +3.00  -15.42c   -0.0000          24
iter: 105 22:02:53   -17.741336  +2.95  -15.41c   +0.0000          22
iter: 106 22:04:01    -9.029540  +3.20  -15.38c   -0.0000          12
iter: 107 22:05:11    -2.985151  +3.37  -15.33c   +0.0000          13
iter: 108 22:09:07     4.360589  +3.52  -15.34c   +0.0000          13
iter: 109 22:10:42    18.619210  +3.84  -14.81c   -0.0000          14
iter: 110 22:15:36   -28.256457  +1.41  -6.01c   -0.0006          43
iter: 111 22:27:18   -27.435373  +1.80  -2.23    +0.0019         215
iter: 112 22:50:37   -23.440737  +2.23  -2.04    +0.0002         212
iter: 113 23:02:16   -26.346006  +1.92  -2.59    +0.0041         214
iter: 114 23:06:58   -29.045097  +1.36  -4.65c   +0.0000          37
iter: 115 23:18:34   -28.935003  +1.25  -3.40    +0.0019         213
iter: 116 23:22:34   -29.504460  +0.74  -6.23c   +0.0000          32
iter: 117 23:24:23   -29.606736  +0.18  -7.27c   -0.0000          35
iter: 118 23:25:59   -29.623869  +0.52  -6.83c   -0.0000          31
iter: 119 23:27:49   -29.622312  +0.71  -6.38c   -0.0000          35
iter: 120 23:28:30   -29.645029  -1.18  -6.02c   -0.0000          12
iter: 121 23:29:22   -29.645720  -1.24  -6.41c   -0.0000          17
iter: 122 23:30:15   -29.646079c -1.21  -6.40c   -0.0000          17
iter: 123 23:31:13   -29.644940c -0.45  -6.67c   -0.0000          19
iter: 124 23:31:37   -29.646432c -2.38  -6.31c   -0.0000           7
iter: 125 23:31:58   -29.646458c -3.38  -6.50c   -0.0000           6
iter: 126 23:33:00   -29.646468c -2.97  -5.84c   -0.0000          19
iter: 127 23:33:59   -29.646459c -2.36  -5.02c   -0.0000          18
iter: 128 23:34:43   -29.646464c -2.43  -5.64c   -0.0000          13
iter: 129 23:35:04   -29.646480c -4.09  -6.73c   -0.0000           6
iter: 130 23:35:11   -29.646481c -4.58  -6.03c   -0.0000           2
iter: 131 23:35:29   -29.646481c -4.08  -6.42c   -0.0000           5
iter: 132 23:35:50   -29.646480c -3.78  -6.73c   -0.0000           6
iter: 133 23:36:07   -29.646480c -4.38  -6.17c   -0.0000           5
iter: 134 23:36:25   -29.646479c -4.22  -6.05c   -0.0000           5
iter: 135 23:36:49   -29.646475c -3.47  -6.88c   -0.0000           7
iter: 136 23:37:10   -29.646468c -2.80  -6.12c   -0.0000           6
iter: 137 23:37:31   -29.646472c -3.31  -5.98c   -0.0000           6
iter: 138 23:38:10   -29.646454c -2.46  -5.81c   -0.0000          12
iter: 139 23:39:01   -29.646408c -1.86  -6.76c   -0.0000          15
iter: 140 23:39:25   -29.646455c -2.53  -6.66c   -0.0000           7
iter: 141 23:40:09   -29.646468c -3.09  -6.16c   -0.0000          13
iter: 142 23:40:43   -29.646469c -2.85  -5.86c   -0.0000          10
iter: 143 23:41:22   -29.646320c -1.45  -5.61c   -0.0000          12
iter: 144 23:42:03   -29.646461c -2.63  -5.74c   -0.0000          12
iter: 145 23:42:27   -29.646466c -3.37  -6.47c   -0.0000           7
iter: 146 23:43:03   -29.646444c -2.35  -5.86c   -0.0000          11
iter: 147 23:43:45   -29.646412c -1.93  -7.44c   -0.0000          13
iter: 148 23:44:27   -29.646433c -2.12  -6.17c   -0.0000          13
iter: 149 23:45:10   -29.646226c -1.26  -5.88c   +0.0000          13
iter: 150 23:45:49   -29.646473c -3.24  -6.25c   -0.0000          12
iter: 151 23:46:10   -29.646478c -3.97  -6.03c   -0.0000           6
iter: 152 23:46:31   -29.646478c -3.18  -6.24c   -0.0000           6
iter: 153 23:47:28   -29.646460c -2.30  -6.45c   -0.0000          17
iter: 154 23:47:49   -29.646481c -3.91  -6.46c   -0.0000           6
iter: 155 23:48:10   -29.646482c -4.89  -6.64c   -0.0000           6
iter: 156 23:48:31   -29.646481c -4.18  -6.10c   -0.0000           6
iter: 157 23:48:52   -29.646481c -4.26  -6.88c   -0.0000           6
iter: 158 23:49:13   -29.646481c -4.42  -6.19c   +0.0000           6
iter: 159 23:49:34   -29.646481c -4.43  -6.59c   +0.0000           6
iter: 160 23:49:55   -29.646481c -4.21  -6.68c   +0.0000           6
iter: 161 23:50:19   -29.646481c -3.93  -6.78c   +0.0000           7
iter: 162 23:50:43   -29.646480c -3.46  -6.57c   +0.0000           7
iter: 163 23:51:04   -29.646481c -4.62  -6.68c   +0.0000           6
iter: 164 23:51:21   -29.646481c -5.13  -6.06c   +0.0000           5
iter: 165 23:51:42   -29.646481c -4.86  -6.13c   +0.0000           6
iter: 166 23:52:03   -29.646481c -4.63  -6.12c   +0.0000           6
iter: 167 23:52:21   -29.646481c -5.07  -6.35c   +0.0000           5
iter: 168 23:52:42   -29.646481c -5.20  -6.44c   +0.0000           6
iter: 169 23:52:59   -29.646481c -5.42  -6.47c   +0.0000           5
iter: 170 23:53:20   -29.646481c -5.18  -6.04c   +0.0000           6
iter: 171 23:53:41   -29.646481c -5.03  -6.64c   +0.0000           6
iter: 172 23:54:02   -29.646481c -4.88  -6.10c   +0.0000           6
iter: 173 23:54:23   -29.646481c -5.27  -6.47c   +0.0000           6
iter: 174 23:54:44   -29.646481c -5.16  -6.31c   +0.0000           6
iter: 175 23:55:02   -29.646481c -6.34c -6.31c   +0.0000           5

Occupied states converged after 531 KS and 664 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 175 iterations.

Dipole moment: (-0.000001, -0.000005, 0.000005) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000,  0.000002)
   1 C  ( 0.000000,  0.000000,  0.000001)
   2 H  ( 0.000000,  0.000000,  0.000001)
   3 H  ( 0.000000,  0.000000,  0.000002)
   4 H  ( 0.000000,  0.000000, -0.000004)
   5 H  ( 0.000000,  0.000000, -0.000001)

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

Kinetic:        +24.978542
Potential:      -29.004678
External:        +0.000000
XC:             -27.824359
Entropy (-ST):   +0.000000
Local:           +0.089578
SIC:             +2.114436
--------------------------
Free energy:    -29.646481
Extrapolated:   -29.646481

Spin contamination: 0.000019 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -25.18323    1.00000    -25.18323    1.00000
    1    -21.03402    1.00000    -21.03402    1.00000
    2    -18.02425    1.00000    -18.02425    1.00000
    3    -15.92581    1.00000    -15.92581    1.00000
    4    -14.85250    1.00000    -14.85250    1.00000
    5    -11.62637    1.00000    -11.62637    1.00000
    6     -0.02715    0.00000     -0.81583    0.00000
    7      1.04142    0.00000      0.39876    0.00000
    8      2.23206    0.00000      1.23321    0.00000
    9      3.80383    0.00000      1.99088    0.00000
   10      4.94427    0.00000      3.19340    0.00000
   11      6.03533    0.00000      4.83090    0.00000
   12      9.84728    0.00000      6.03455    0.00000
   13     11.48020    0.00000     11.14919    0.00000
   14     17.47624    0.00000     12.41999    0.00000
   15     56.72917    0.00000     16.39822    0.00000

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

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    3    -18.95163    1.00000    5    -18.95162    1.00000
    1    -18.95162    1.00000    4    -18.95162    1.00000
    0    -18.95161    1.00000    3    -18.95162    1.00000
    2    -18.95161    1.00000    2    -18.95161    1.00000
    5    -15.42042    1.00000    0    -15.41988    1.00000
    4    -15.41929    1.00000    1    -15.41983    1.00000
    9      4.06734    0.00000    6     -0.48156    0.00000
    8      5.20046    0.00000    7      1.53015    0.00000
   13      5.63430    0.00000   10      2.81734    0.00000
   10      6.29063    0.00000    9      3.15261    0.00000
   15      7.83862    0.00000    8      5.29313    0.00000
   12      9.56011    0.00000   13      5.34929    0.00000
   14     12.14456    0.00000   11      6.77870    0.00000
   11     12.90640    0.00000   15      7.40758    0.00000
    7     19.17711    0.00000   12     11.30296    0.00000
    6     30.74313    0.00000   14     13.68305    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.567326  -9.686571  -0.119245    1.000  1.000
band:   1    9.567320  -9.686564  -0.119243    1.000  1.000
band:   2    9.567313  -9.686561  -0.119248    1.000  1.000
band:   3    9.567331  -9.686574  -0.119243    1.000  1.000
band:   4    7.552202  -7.842340  -0.290138    1.000  1.000
band:   5    7.552558  -7.842662  -0.290103    1.000  1.000
---------------------------------------------------------
Total       53.374052 -54.431272  -1.057221


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    7.552389  -7.842508  -0.290120    1.000  1.000
band:   1    7.552374  -7.842494  -0.290121    1.000  1.000
band:   2    9.567323  -9.686566  -0.119243    1.000  1.000
band:   3    9.567323  -9.686564  -0.119242    1.000  1.000
band:   4    9.567320  -9.686565  -0.119245    1.000  1.000
band:   5    9.567321  -9.686566  -0.119245    1.000  1.000
---------------------------------------------------------
Total       53.374048 -54.431264  -1.057215


Fermi level: inf

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

Timing:                                 incl.     excl.
--------------------------------------------------------------
Hamiltonian:                            0.762     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:                           0.071     0.071   0.0% |
 Hartree integrate/restrict:            0.028     0.028   0.0% |
 Initialize Hamiltonian:                0.001     0.001   0.0% |
 Poisson:                               0.209     0.006   0.0% |
  Communicate from 1D:                  0.034     0.034   0.0% |
  Communicate from 2D:                  0.071     0.071   0.0% |
  Communicate to 1D:                    0.033     0.033   0.0% |
  Communicate to 2D:                    0.034     0.034   0.0% |
  FFT 1D:                               0.012     0.012   0.0% |
  FFT 2D:                               0.019     0.019   0.0% |
 XC 3D grid:                            0.446     0.446   0.0% |
 vbar:                                  0.004     0.004   0.0% |
LCAO initialization:                    0.714     0.354   0.0% |
 LCAO eigensolver:                      0.334     0.000   0.0% |
  Calculate projections:                0.000     0.000   0.0% |
  DenseAtomicCorrection:                0.000     0.000   0.0% |
  Distribute overlap matrix:            0.322     0.322   0.0% |
  Orbital Layouts:                      0.010     0.010   0.0% |
  Potential matrix:                     0.000     0.000   0.0% |
  Sum over cells:                       0.000     0.000   0.0% |
 LCAO to grid:                          0.016     0.016   0.0% |
 Set positions (LCAO WFS):              0.010     0.006   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:                                0.002     0.002   0.0% |
Redistribute:                           0.000     0.000   0.0% |
SCF-cycle:                          43200.587    26.040   0.1% |
 Apply hamiltonian:                     0.125     0.125   0.0% |
 Density:                               0.043     0.000   0.0% |
  Atomic density matrices:              0.003     0.003   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:          43168.249    66.827   0.2% |
  Get Search Direction:               130.482   130.482   0.3% |
  Inner loop:                       42957.403  1051.334   2.4% ||
   Density:                            12.092     0.006   0.0% |
    Atomic density matrices:            1.699     1.699   0.0% |
    Mix:                                7.399     7.399   0.0% |
    Multipole moments:                  0.038     0.038   0.0% |
    Pseudo density:                     2.950     2.943   0.0% |
     Symmetrize density:                0.007     0.007   0.0% |
   Energy and gradients:            32214.542   409.624   0.9% |
    KS e/g grid calculations:        1244.715   180.254   0.4% |
     Apply hamiltonian:              1064.461  1064.461   2.5% ||
    SIC e/g grid calculations:      30352.268   428.794   1.0% |
     Get Pseudo Potential:          18246.906 18246.906  42.2% |----------------|
     PAW:                           11676.568 11676.568  27.0% |----------|
    Unitary gradients:                207.935   207.935   0.5% |
   Hamiltonian:                       183.955     0.528   0.0% |
    Atomic:                             0.057     0.056   0.0% |
     XC Correction:                     0.001     0.001   0.0% |
    Calculate atomic Hamiltonians:      0.076     0.076   0.0% |
    Communicate:                       11.110    11.110   0.0% |
    Hartree integrate/restrict:         8.502     8.502   0.0% |
    New Kinetic Energy:                 8.843     8.843   0.0% |
    Poisson:                           44.083     1.312   0.0% |
     Communicate from 1D:               9.729     9.729   0.0% |
     Communicate from 2D:               9.344     9.344   0.0% |
     Communicate to 1D:                 7.025     7.025   0.0% |
     Communicate to 2D:                 9.980     9.980   0.0% |
     FFT 1D:                            2.702     2.702   0.0% |
     FFT 2D:                            3.990     3.990   0.0% |
    XC 3D grid:                       109.906   109.906   0.3% |
    vbar:                               0.850     0.850   0.0% |
   Unitary matrix:                      6.707     6.707   0.0% |
   Update Kohn-Sham energy:          9488.744     0.490   0.0% |
    Density:                          538.088     0.279   0.0% |
     Atomic density matrices:          65.930    65.930   0.2% |
     Mix:                             364.632   364.632   0.8% |
     Multipole moments:                 1.423     1.423   0.0% |
     Pseudo density:                  105.825   105.560   0.2% |
      Symmetrize density:               0.264     0.264   0.0% |
    Hamiltonian:                     8950.166    26.062   0.1% |
     Atomic:                            2.755     2.710   0.0% |
      XC Correction:                    0.045     0.045   0.0% |
     Calculate atomic Hamiltonians:     3.657     3.657   0.0% |
     Communicate:                     551.878   551.878   1.3% ||
     Hartree integrate/restrict:      399.081   399.081   0.9% |
     New Kinetic Energy:              435.770   435.770   1.0% |
     Poisson:                        2132.517    65.511   0.2% |
      Communicate from 1D:            488.505   488.505   1.1% |
      Communicate from 2D:            453.523   453.523   1.0% |
      Communicate to 1D:              338.794   338.794   0.8% |
      Communicate to 2D:              455.515   455.515   1.1% |
      FFT 1D:                         133.262   133.262   0.3% |
      FFT 2D:                         197.407   197.407   0.5% |
     XC 3D grid:                     5356.330  5356.330  12.4% |----|
     vbar:                             42.115    42.115   0.1% |
   projections:                         0.029     0.029   0.0% |
  Orthonormalize:                      13.536     0.080   0.0% |
   calc_s_matrix:                       1.617     1.617   0.0% |
   inverse-cholesky:                    1.402     1.402   0.0% |
   projections:                         0.050     0.050   0.0% |
   rotate_psi_s:                       10.387    10.387   0.0% |
 Hamiltonian:                           0.825     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:                          0.047     0.047   0.0% |
  Hartree integrate/restrict:           0.051     0.051   0.0% |
  New Kinetic Energy:                   0.040     0.040   0.0% |
  Poisson:                              0.194     0.006   0.0% |
   Communicate from 1D:                 0.061     0.061   0.0% |
   Communicate from 2D:                 0.033     0.033   0.0% |
   Communicate to 1D:                   0.031     0.031   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:                           0.486     0.486   0.0% |
  vbar:                                 0.004     0.004   0.0% |
 Initial Localization:                  2.998     2.998   0.0% |
 Orthonormalize:                        0.077     0.000   0.0% |
  Orthonormalize:                       0.077     0.000   0.0% |
   calc_s_matrix:                       0.008     0.008   0.0% |
   inverse-cholesky:                    0.010     0.010   0.0% |
   projections:                         0.000     0.000   0.0% |
   rotate_psi_s:                        0.059     0.059   0.0% |
 SIC e/g grid calculations:             2.230     0.058   0.0% |
  Get Pseudo Potential:                 1.324     1.324   0.0% |
  PAW:                                  0.847     0.847   0.0% |
 projections:                           0.000     0.000   0.0% |
Set symmetry:                           0.000     0.000   0.0% |
Other:                                  8.164     8.164   0.0% |
--------------------------------------------------------------
Total:                                        43210.228 100.0%

Memory usage: 2.03 GiB
Date: Thu Sep 28 23:55:08 2023
