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

User:   aes38@compute-62
Date:   Thu Aug 17 17:36:47 2023
Arch:   x86_64
Pid:    448246
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/FDsic/secondext
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/secondext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {force_complex_dtype: True,
         interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 342.15 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

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

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'PZ-SIC'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: PM_PZ,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: True,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 454.83 MiB
  Calculator: 173.54 MiB
    Density: 45.85 MiB
      Arrays: 45.54 MiB
      Localized functions: 0.31 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 33.86 MiB
      Arrays: 33.83 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.02 MiB
    Wavefunctions: 93.83 MiB
      Arrays psit_nG: 81.12 MiB
      Eigensolver: 12.68 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

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

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

INNER LOOP:
                      Kohn-Sham          SIC        Total             
           time         energy:      energy:      energy:       Error:       G_max:
iter:   1  17:38:34    0.000000     5.525819     5.525819      1.0e+01      3.4e+00
iter:   2  17:38:51    0.000000     4.170407     4.170407      4.6e+00      1.2e+00
iter:   3  17:39:08    0.000000     3.515452     3.515452      7.0e+00      3.4e-01
iter:   4  17:39:25    0.000000     3.437042     3.437042      4.8e+00      3.6e-01
iter:   5  17:39:41    0.000000     3.310758     3.310758      1.0e+01      9.1e-01
iter:   6  17:39:58    0.000000     3.132754     3.132754      5.9e+00      1.0e+00
iter:   7  17:40:30    0.000000     2.952676     2.952676      6.3e+00      7.7e-01
iter:   8  17:40:47    0.000000     2.820322     2.820322      1.8e+01      5.7e-01
iter:   9  17:41:03    0.000000     2.773333     2.773333      7.5e+00      3.9e-01
iter:  10  17:41:20    0.000000     2.713237     2.713237      9.9e-01      1.4e-01
iter:  11  17:41:36    0.000000     2.707096     2.707096      1.8e+00      1.4e-01
iter:  12  17:41:52    0.000000     2.703867     2.703867      7.2e-01      9.3e-02
iter:  13  17:42:08    0.000000     2.700810     2.700810      2.1e-01      3.7e-02
iter:  14  17:42:24    0.000000     2.699728     2.699728      1.5e-01      3.9e-02
iter:  15  17:42:40    0.000000     2.699579     2.699579      4.8e-01      7.3e-02
iter:  16  17:42:57    0.000000     2.699310     2.699310      3.4e-01      5.7e-02
iter:  17  17:43:13    0.000000     2.699013     2.699013      1.7e-01      3.2e-02
iter:  18  17:43:29    0.000000     2.698826     2.698826      4.9e-02      9.8e-03
iter:  19  17:43:46    0.000000     2.698760     2.698760      3.1e-02      8.2e-03
iter:  20  17:44:02    0.000000     2.698710     2.698710      6.0e-02      1.2e-02
iter:  21  17:44:19    0.000000     2.698602     2.698602      6.6e-02      1.4e-02
iter:  22  17:44:52    0.000000     2.698565     2.698565      1.1e-01      1.8e-02
iter:  23  17:45:09    0.000000     2.698530     2.698530      4.3e-02      7.8e-03
iter:  24  17:45:25    0.000000     2.698520     2.698520      9.6e-03      1.8e-03
iter:  25  17:45:41    0.000000     2.698517     2.698517      8.4e-03      1.5e-03
iter:  26  17:45:57    0.000000     2.698515     2.698515      1.7e-02      3.1e-03
iter:  27  17:46:30    0.000000     2.698514     2.698514      1.2e-02      2.6e-03
iter:  28  17:46:47    0.000000     2.698513     2.698513      7.1e-03      1.5e-03
iter:  29  17:47:03    0.000000     2.698513     2.698513      1.3e-03      4.7e-04
INNER LOOP FINISHED.

Total number of e/g calls:32
Perdew-Zunger localization finished
Done
     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 18:25:36   -22.392359  -0.13  -5.30c   -0.0000
iter:   2 18:48:29   -22.481776  -0.94  -4.99c   -0.0000
iter:   3 19:09:14   -22.485068  -0.50  -4.06c   +0.0000
iter:   4 19:29:18   -22.488066  -0.31  -4.94c   -0.0000
iter:   5 19:51:36   -22.441138  +1.08  -4.21c   -0.0000
iter:   6 20:13:47   -22.492920  -1.12  -3.89    -0.0000
iter:   7 20:25:49   -22.493661  -1.06  -5.31c   -0.0000
iter:   8 20:42:25   -22.494201c -0.86  -4.43c   +0.0000
iter:   9 20:53:31   -22.486644  +0.27  -4.66c   +0.0000
iter:  10 21:03:36   -22.494802  -1.76  -5.00c   +0.0000
iter:  11 21:04:13   -22.494882  -2.48  -4.20c   +0.0000
iter:  12 21:11:42   -22.494882c -1.94  -5.07c   +0.0000
iter:  13 21:21:49   -22.494493c -0.97  -3.96    +0.0000
iter:  14 21:22:28   -22.494921c -2.25  -4.26c   +0.0000
iter:  15 21:28:29   -22.494946c -3.70  -5.41c   +0.0000
iter:  16 21:29:08   -22.494943c -2.72  -4.09c   +0.0000
iter:  17 21:29:45   -22.494946c -2.90  -4.30c   +0.0000
iter:  18 21:30:23   -22.494913c -2.04  -4.17c   +0.0000
iter:  19 21:31:01   -22.494952c -4.28  -4.57c   +0.0000
iter:  20 21:31:40   -22.494952c -4.46  -5.00c   +0.0000
iter:  21 21:32:18   -22.494952c -3.58  -4.59c   +0.0000
iter:  22 21:41:57   -22.494937c -2.47  -4.86c   +0.0000
iter:  23 21:42:37   -22.494952c -4.65  -4.75c   +0.0000
iter:  24 21:43:15   -22.494952c -5.44  -5.60c   +0.0000
iter:  25 21:43:53   -22.494952c -4.94  -4.98c   +0.0000
iter:  26 21:44:32   -22.494952c -4.02  -5.28c   +0.0000
iter:  27 21:45:10   -22.494952c -5.14  -5.74c   +0.0000
iter:  28 21:45:49   -22.494952c -6.50  -5.77c   +0.0000
iter:  29 21:46:28   -22.494952c -5.66  -5.62c   +0.0000
iter:  30 21:47:06   -22.494952c -5.37  -5.61c   +0.0000
iter:  31 21:47:44   -22.494952c -5.23  -5.60c   +0.0000
iter:  32 21:48:23   -22.494952c -6.55  -6.09c   +0.0000
iter:  33 21:49:02   -22.494952c -6.33  -6.07c   +0.0000
iter:  34 21:49:41   -22.494952c -5.68  -5.76c   +0.0000
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iter: 277 13:27:32   -22.494952c -5.62  -6.28c   +0.0000
iter: 278 13:30:42   -22.494952c -4.62  -6.30c   +0.0000
iter: 279 13:34:19   -22.494951c -3.92  -4.48c   +0.0000
iter: 280 13:37:51   -22.494952c -3.79  -6.04c   +0.0000
iter: 281 13:41:15   -22.494938c -2.46  -5.93c   +0.0000
iter: 282 13:44:25   -22.494952c -6.75  -6.12c   +0.0000
iter: 283 13:47:41   -22.494952c -6.38  -5.87c   +0.0000
iter: 284 13:47:58   -22.494952c -6.64  -5.61c   +0.0000
iter: 285 13:51:38   -22.494952c -5.47  -4.40c   +0.0000
iter: 286 13:54:42   -22.494952c -5.49  -6.19c   +0.0000
iter: 287 13:54:59   -22.494952c -4.27  -5.56c   +0.0000
iter: 288 13:55:15   -22.494952c -5.58  -6.15c   +0.0000
iter: 289 13:55:32   -22.494952c -6.45  -6.10c   +0.0000
iter: 290 13:57:39   -22.494952c -4.14  -5.94c   +0.0000
iter: 291 14:04:23   -22.494888c -1.82  -3.14    +0.0000
iter: 292 14:09:08   -22.494951c -3.55  -4.56c   +0.0000
iter: 293 14:13:16   -22.494952c -4.32  -6.47c   +0.0000
iter: 294 14:16:29   -22.494952c -4.80  -6.26c   +0.0000
iter: 295 14:19:41   -22.494951c -3.51  -6.28c   +0.0000
iter: 296 14:23:33   -22.494952c -6.07  -5.92c   +0.0000
iter: 297 14:23:50   -22.494952c -7.03  -5.85c   +0.0000
iter: 298 14:26:46   -22.494952c -4.84  -5.74c   +0.0000
iter: 299 14:27:04   -22.494952c -4.83  -5.41c   +0.0000
iter: 300 14:30:59   -22.494952c -4.58  -5.54c   +0.0000
iter: 301 14:34:18   -22.494952c -5.79  -5.26c   +0.0000
iter: 302 14:34:35   -22.494952c -5.59  -5.76c   +0.0000
iter: 303 14:34:51   -22.494952c -6.62  -5.73c   +0.0000
iter: 304 14:36:50   -22.494952c -5.18  -5.85c   +0.0000
iter: 305 14:40:44   -22.494952c -5.12  -5.10c   +0.0000
iter: 306 14:44:55   -22.494951c -3.54  -4.18c   +0.0000
iter: 307 14:49:16   -22.494948c -3.00  -6.38c   +0.0000
iter: 308 14:51:17   -22.494952c -6.21  -5.70c   +0.0000
iter: 309 14:53:29   -22.494952c -3.92  -5.43c   +0.0000
iter: 310 14:55:43   -22.494952c -4.90  -5.23c   +0.0000
iter: 311 14:55:53   -22.494952c -5.37  -5.64c   +0.0000
iter: 312 14:56:51   -22.494952c -5.33  -6.07c   +0.0000
iter: 313 14:59:00   -22.494952c -3.92  -5.90c   +0.0000
iter: 314 15:01:13   -22.494952c -4.79  -5.32c   +0.0000
iter: 315 15:02:11   -22.494952c -5.24  -5.93c   +0.0000
iter: 316 15:04:33   -22.494946c -3.03  -5.19c   +0.0000
iter: 317 15:06:44   -22.494952c -4.45  -5.07c   +0.0000
iter: 318 15:08:56   -22.494952c -4.11  -5.58c   +0.0000
iter: 319 15:09:06   -22.494952c -4.59  -5.85c   +0.0000
iter: 320 15:09:17   -22.494952c -6.56  -5.90c   +0.0000
iter: 321 15:09:27   -22.494952c -7.50c -6.35c   +0.0000

Occupied states converged after 5405 KS and 5769 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:09:29  -15.658878     1.3e-01
iter:   2  15:09:31  -15.655218     1.5e+01
iter:   3  15:09:32  -15.610963     1.4e+02
iter:   4  15:09:34  -15.657268     6.8e+00
iter:   5  15:09:35  -15.659774     1.1e-01
iter:   6  15:09:37  -15.658173     5.2e+00
iter:   7  15:09:39  -15.659300     2.5e+00
iter:   8  15:09:40  -15.654616     1.7e+01
iter:   9  15:09:42  -15.635817     7.2e+01
iter:  10  15:09:44  -15.660359     9.8e-01
iter:  11  15:09:45  -15.660673     5.6e-02
iter:  12  15:09:47  -15.659901     2.0e+00
iter:  13  15:09:49  -15.659913     1.6e+00
iter:  14  15:09:50  -15.659681     9.3e-01
iter:  15  15:09:52  -15.660406     1.4e-01
iter:  16  15:09:53  -15.660514     1.4e-02
iter:  17  15:09:55  -15.660550     1.3e-01
iter:  18  15:09:57  -15.660217     1.2e+00
iter:  19  15:09:58  -15.660599     5.1e-02
iter:  20  15:10:00  -15.660583     8.7e-03
iter:  21  15:10:02  -15.660430     3.3e-01
iter:  22  15:10:03  -15.660386     3.3e-01
iter:  23  15:10:05  -15.659926     1.5e+00
iter:  24  15:10:07  -15.660424     8.4e-02
iter:  25  15:10:08  -15.660489     8.4e-03
iter:  26  15:10:10  -15.660517     1.1e-01
iter:  27  15:10:11  -15.660546     1.2e-01
iter:  28  15:10:13  -15.660139     1.1e+00
iter:  29  15:10:15  -15.660580     1.0e-02
iter:  30  15:10:16  -15.660577     2.8e-03
iter:  31  15:10:18  -15.660512     1.6e-02
iter:  32  15:10:20  -15.660420     2.4e-01
iter:  33  15:10:21  -15.660481     4.8e-03
iter:  34  15:10:23  -15.660505     1.9e-03
iter:  35  15:10:25  -15.660510     1.0e-01
iter:  36  15:10:26  -15.660517     1.4e-01
iter:  37  15:10:28  -15.660559     1.4e-02
iter:  38  15:10:29  -15.660562     2.9e-04

Unoccupied orbitals converged after 38 iterations

Converged after 321 iterations.

Dipole moment: (-0.000197, -0.000189, -0.000256) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.152220)
   1 C  ( 0.000000,  0.000000, -0.152229)
   2 H  ( 0.000000,  0.000000,  0.006372)
   3 H  ( 0.000000,  0.000000,  0.006372)
   4 H  ( 0.000000,  0.000000,  0.006372)
   5 H  ( 0.000000,  0.000000,  0.006371)

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

Kinetic:        +25.545443
Potential:      -27.197674
External:        +0.000000
XC:             -23.077510
Entropy (-ST):   +0.000000
Local:           +0.088643
SIC:             +2.146145
--------------------------
Free energy:    -22.494952
Extrapolated:   -22.494952

Spin contamination: 0.958996 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.56601    1.00000    -30.30133    1.00000
    1    -24.73520    1.00000    -25.00627    1.00000
    2    -21.84699    1.00000    -22.05915    1.00000
    3    -20.96686    1.00000    -20.42642    1.00000
    4    -18.49793    1.00000    -18.50635    1.00000
    5     -3.11207    1.00000    -17.01408    1.00000
    6    -10.12475    0.00000     -5.55870    0.00000
    7     -4.07216    0.00000     -1.48857    0.00000
    8     -1.52424    0.00000     -0.79581    0.00000
    9     -1.28047    0.00000     -0.69590    0.00000
   10     -1.05710    0.00000     -0.23348    0.00000
   11     -0.55436    0.00000      0.15780    0.00000
   12     -0.29205    0.00000      0.39814    0.00000
   13     -0.28547    0.00000      0.57780    0.00000
   14     -0.25653    0.00000      0.58801    0.00000
   15     -0.07362    0.00000      0.59234    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
    5    -26.72762    1.00000    2    -22.87071    1.00000
    2    -22.44589    1.00000    5    -22.87068    1.00000
    1    -22.44585    1.00000    4    -22.87065    1.00000
    0    -22.44580    1.00000    0    -22.87060    1.00000
    4    -22.44577    1.00000    1    -20.91550    1.00000
    6    -10.10200    0.00000    3    -20.91546    1.00000
    7     -4.06806    0.00000    6     -5.55856    0.00000
    3     -3.21414    1.00000   11     -0.75541    0.00000
   10     -1.07867    0.00000    8     -0.31536    0.00000
    9     -1.05930    0.00000    9     -0.30100    0.00000
   12     -0.70784    0.00000    7     -0.29621    0.00000
   13     -0.67321    0.00000   10     -0.23347    0.00000
   11     -0.57051    0.00000   15      0.05586    0.00000
   15     -0.51777    0.00000   14      0.14284    0.00000
   14     -0.44004    0.00000   12      0.34603    0.00000
    8     -0.30334    0.00000   13      0.45693    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.823959  -9.964009  -0.140049    1.000  1.000
band:   1    9.823958  -9.964007  -0.140049    1.000  1.000
band:   2    9.823947  -9.963994  -0.140047    1.000  1.000
band:   3    1.890568  -2.127088  -0.236520    1.000  1.000
band:   4    9.823972  -9.964024  -0.140052    1.000  1.000
band:   5   10.697852 -10.916354  -0.218502    1.000  1.000
---------------------------------------------------------
Total       51.884256 -52.899475  -1.015219


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.786239  -9.921998  -0.135759    1.000  1.000
band:   1    7.908639  -8.202585  -0.293946    1.000  1.000
band:   2    9.786235  -9.921993  -0.135757    1.000  1.000
band:   3    7.908623  -8.202570  -0.293948    1.000  1.000
band:   4    9.786236  -9.921993  -0.135758    1.000  1.000
band:   5    9.786238  -9.921997  -0.135759    1.000  1.000
---------------------------------------------------------
Total       54.962210 -56.093136  -1.130926


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.390     0.390   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.523     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:                                0.074     0.074   0.0% |
 Hartree integrate/restrict:                 0.179     0.179   0.0% |
 Poisson:                                    0.775     0.041   0.0% |
  Communicate from 1D:                       0.097     0.097   0.0% |
  Communicate from 2D:                       0.111     0.111   0.0% |
  Communicate to 1D:                         0.111     0.111   0.0% |
  Communicate to 2D:                         0.207     0.207   0.0% |
  FFT 1D:                                    0.094     0.094   0.0% |
  FFT 2D:                                    0.115     0.115   0.0% |
 XC 3D grid:                                 3.484     3.484   0.0% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               77569.207    11.682   0.0% |
 Apply hamiltonian:                          0.240     0.240   0.0% |
 Direct Minimisation step:               76995.377   425.093   0.5% |
  Get Search Direction:                   2472.188  2472.188   3.2% ||
  Gradient unoccupied orbitals:             15.594     7.204   0.0% |
   Apply hamiltonian:                        4.677     4.677   0.0% |
   Orthonormalize:                           3.713     0.009   0.0% |
    calc_s_matrix:                           0.722     0.722   0.0% |
    inverse-cholesky:                        0.226     0.226   0.0% |
    projections:                             0.005     0.005   0.0% |
    rotate_psi_s:                            2.751     2.751   0.0% |
  Inner loop:                            73997.634  1127.138   1.5% ||
   Density:                                  0.893     0.000   0.0% |
    Atomic density matrices:                 0.105     0.105   0.0% |
    Mix:                                     0.561     0.561   0.0% |
    Multipole moments:                       0.100     0.100   0.0% |
    Pseudo density:                          0.127     0.127   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 55432.119   382.939   0.5% |
    KS e/g grid calculations:             4632.768   173.076   0.2% |
     Apply hamiltonian:                   4459.692  4459.692   5.7% |-|
    SIC e/g grid calculations:           49847.554   347.690   0.4% |
     Get Pseudo Potential:               43032.745 43032.745  55.4% |---------------------|
     PAW:                                 6467.119  6467.119   8.3% |--|
    Unitary gradients:                     568.857   568.857   0.7% |
   Hamiltonian:                             10.128     0.004   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.001     0.001   0.0% |
    Communicate:                             0.099     0.099   0.0% |
    Hartree integrate/restrict:              0.259     0.259   0.0% |
    New Kinetic Energy:                      1.334     1.334   0.0% |
    Poisson:                                 1.607     0.082   0.0% |
     Communicate from 1D:                    0.299     0.299   0.0% |
     Communicate from 2D:                    0.229     0.229   0.0% |
     Communicate to 1D:                      0.252     0.252   0.0% |
     Communicate to 2D:                      0.327     0.327   0.0% |
     FFT 1D:                                 0.163     0.163   0.0% |
     FFT 2D:                                 0.255     0.255   0.0% |
    XC 3D grid:                              6.790     6.790   0.0% |
    vbar:                                    0.034     0.034   0.0% |
   Unitary matrix:                           3.664     3.664   0.0% |
   Update Kohn-Sham energy:              17423.692     0.343   0.0% |
    Density:                              1274.749     0.271   0.0% |
     Atomic density matrices:              232.945   232.945   0.3% |
     Mix:                                  789.089   789.089   1.0% |
     Multipole moments:                     87.386    87.386   0.1% |
     Pseudo density:                       165.059   164.902   0.2% |
      Symmetrize density:                    0.157     0.157   0.0% |
    Hamiltonian:                         16148.600    18.345   0.0% |
     Atomic:                                 2.089     2.053   0.0% |
      XC Correction:                         0.037     0.037   0.0% |
     Calculate atomic Hamiltonians:          2.139     2.139   0.0% |
     Communicate:                          365.460   365.460   0.5% |
     Hartree integrate/restrict:           487.505   487.505   0.6% |
     New Kinetic Energy:                  1742.622  1742.622   2.2% ||
     Poisson:                             2756.155   120.108   0.2% |
      Communicate from 1D:                 470.594   470.594   0.6% |
      Communicate from 2D:                 502.733   502.733   0.6% |
      Communicate to 1D:                   375.365   375.365   0.5% |
      Communicate to 2D:                   542.834   542.834   0.7% |
      FFT 1D:                              297.705   297.705   0.4% |
      FFT 2D:                              446.817   446.817   0.6% |
     XC 3D grid:                         10727.558 10727.558  13.8% |-----|
     vbar:                                  46.727    46.727   0.1% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                           84.869     0.149   0.0% |
   calc_s_matrix:                           12.156    12.156   0.0% |
   inverse-cholesky:                        38.844    38.844   0.1% |
   projections:                              0.054     0.054   0.0% |
   rotate_psi_s:                            33.666    33.666   0.0% |
 Initial Localization:                     551.305    25.598   0.0% |
  Inner loop:                              525.707     3.141   0.0% |
   Energy and gradients:                   522.558     0.774   0.0% |
    SIC e/g grid calculations:             519.376     1.955   0.0% |
     Get Pseudo Potential:                 485.528   485.528   0.6% |
     PAW:                                   31.894    31.894   0.0% |
    Unitary gradients:                       2.408     2.408   0.0% |
   Unitary matrix:                           0.008     0.008   0.0% |
 Inner loop:                                 7.703     0.813   0.0% |
  Energy and gradients:                      5.457     0.051   0.0% |
   KS e/g grid calculations:                 0.229     0.022   0.0% |
    Apply hamiltonian:                       0.207     0.207   0.0% |
   SIC e/g grid calculations:                5.136     0.086   0.0% |
    Get Pseudo Potential:                    3.856     3.856   0.0% |
    PAW:                                     1.194     1.194   0.0% |
   Unitary gradients:                        0.041     0.041   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   1.432     0.000   0.0% |
   Density:                                  0.136     0.000   0.0% |
    Atomic density matrices:                 0.056     0.056   0.0% |
    Mix:                                     0.057     0.057   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.022     0.022   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.296     0.003   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:                             0.036     0.036   0.0% |
    Hartree integrate/restrict:              0.042     0.042   0.0% |
    New Kinetic Energy:                      0.076     0.076   0.0% |
    Poisson:                                 0.218     0.012   0.0% |
     Communicate from 1D:                    0.036     0.036   0.0% |
     Communicate from 2D:                    0.031     0.031   0.0% |
     Communicate to 1D:                      0.031     0.031   0.0% |
     Communicate to 2D:                      0.038     0.038   0.0% |
     FFT 1D:                                 0.028     0.028   0.0% |
     FFT 2D:                                 0.041     0.041   0.0% |
    XC 3D grid:                              0.914     0.914   0.0% |
    vbar:                                    0.006     0.006   0.0% |
 Orthonormalize:                             0.298     0.000   0.0% |
  Orthonormalize:                            0.298     0.000   0.0% |
   calc_s_matrix:                            0.056     0.056   0.0% |
   inverse-cholesky:                         0.051     0.051   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.190     0.190   0.0% |
 SIC e/g grid calculations:                  2.602     0.079   0.0% |
  Get Pseudo Potential:                      1.928     1.928   0.0% |
  PAW:                                       0.595     0.595   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      61.907    61.907   0.1% |
-------------------------------------------------------------------
Total:                                             77636.029 100.0%

Memory usage: 2.10 GiB
Date: Fri Aug 18 15:10:43 2023
