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

User:   aes38@compute-81
Date:   Wed Aug 23 07:29:32 2023
Arch:   x86_64
Pid:    581251
CWD:    /users/home/aes38/Rydberg/new/ethylene/sicreal/thirdext
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/Real/thirdext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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: {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: 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: 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: 341.70 MiB
  Calculator: 126.64 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: 46.93 MiB
      Arrays psit_nG: 40.56 MiB
      Eigensolver: 6.34 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,
                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}

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.)

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
 

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: 341.70 MiB
  Calculator: 126.64 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: 46.93 MiB
      Arrays psit_nG: 40.56 MiB
      Eigensolver: 6.34 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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 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

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
                         energy  eigst   dens
iter:   1 08:16:49   -21.174037  -0.06  -4.19c   -0.0000
iter:   2 08:29:13   -21.291654  -0.79  -4.35c   +0.0000
iter:   3 08:42:37   -21.298029  -0.39  -4.54c   +0.0000
iter:   4 08:56:21   -21.308895  -0.41  -3.79    +0.0000
iter:   5 09:09:38   -21.080433  +1.69  -3.47    +0.0000
iter:   6 09:14:43   -21.318146  -0.13  -5.36c   +0.0000
iter:   7 09:22:44   -21.322773  -1.08  -3.32    +0.0000
iter:   8 09:31:36   -21.323762c -0.85  -4.10c   +0.0000
iter:   9 09:37:08   -21.305922  +0.64  -6.10c   +0.0000
iter:  10 09:40:02   -21.323875  -0.51  -5.95c   +0.0000
iter:  11 09:48:22   -21.325510  -1.43  -4.20c   +0.0000
iter:  12 09:56:48   -21.325676c -1.31  -5.10c   +0.0000
iter:  13 10:00:30   -21.320887c +0.08  -5.34c   +0.0000
iter:  14 10:05:35   -21.326016c -1.68  -6.14c   +0.0000
iter:  15 10:08:10   -21.326123c -2.41  -5.71c   +0.0000
iter:  16 10:11:22   -21.326121c -1.91  -5.79c   +0.0000
iter:  17 10:16:24   -21.325137c -0.58  -4.29c   +0.0000
iter:  18 10:23:01   -21.326191c -2.52  -5.00c   +0.0000
iter:  19 10:23:45   -21.326206c -3.75  -4.49c   +0.0000
iter:  20 10:27:33   -21.326206c -2.85  -5.69c   +0.0000
iter:  21 10:28:18   -21.326203c -2.55  -4.36c   +0.0000
iter:  22 10:29:01   -21.326215c -3.11  -4.36c   +0.0000
iter:  23 10:29:45   -21.326218c -4.15  -4.73c   +0.0000
iter:  24 10:30:29   -21.326219c -4.05  -4.53c   +0.0000
iter:  25 10:31:14   -21.326219c -3.36  -4.61c   +0.0000
iter:  26 10:31:58   -21.326221c -4.26  -4.74c   +0.0000
iter:  27 10:32:43   -21.326221c -4.54  -5.06c   +0.0000
iter:  28 10:33:28   -21.326222c -4.93  -4.99c   +0.0000
iter:  29 10:36:21   -21.326222c -3.88  -5.86c   +0.0000
iter:  30 10:37:04   -21.326222c -3.90  -4.99c   +0.0000
iter:  31 10:37:48   -21.326223c -5.00  -5.49c   +0.0000
iter:  32 10:38:33   -21.326223c -5.28  -5.57c   +0.0000
iter:  33 10:39:17   -21.326223c -5.47  -5.24c   +0.0000
iter:  34 10:42:49   -21.326223c -3.96  -5.36c   +0.0000
iter:  35 10:43:33   -21.326223c -5.46  -5.81c   +0.0000
iter:  36 10:44:16   -21.326223c -5.77  -5.82c   +0.0000
iter:  37 10:45:01   -21.326223c -5.23  -5.49c   +0.0000
iter:  38 10:45:46   -21.326223c -4.90  -5.46c   +0.0000
iter:  39 10:49:54   -21.326223c -5.28  -5.65c   +0.0000
iter:  40 10:53:43   -21.326223c -5.10  -5.44c   +0.0000
iter:  41 10:54:26   -21.326223c -5.33  -5.60c   +0.0000
iter:  42 10:55:09   -21.326223c -5.39  -5.45c   +0.0000
iter:  43 10:55:53   -21.326223c -5.70  -5.46c   +0.0000
iter:  44 10:56:37   -21.326223c -5.60  -5.30c   +0.0000
iter:  45 11:02:37   -21.326223c -4.42  -4.44c   +0.0000
iter:  46 11:03:21   -21.326223c -4.71  -5.40c   +0.0000
iter:  47 11:04:04   -21.326223c -5.23  -5.33c   +0.0000
iter:  48 11:04:47   -21.326223c -4.93  -5.28c   +0.0000
iter:  49 11:09:16   -21.326223c -4.95  -5.63c   +0.0000
iter:  50 11:10:00   -21.326223c -5.82  -5.89c   +0.0000
iter:  51 11:10:44   -21.326223c -5.73  -5.50c   +0.0000
iter:  52 11:11:27   -21.326223c -5.76  -5.61c   +0.0000
iter:  53 11:12:10   -21.326223c -5.12  -5.21c   +0.0000
iter:  54 11:18:45   -21.326223c -5.17  -4.96c   +0.0000
iter:  55 11:19:28   -21.326223c -5.19  -5.34c   +0.0000
iter:  56 11:23:52   -21.326223c -4.23  -6.16c   +0.0000
iter:  57 11:30:29   -21.326223c -4.94  -4.71c   +0.0000
iter:  58 11:31:13   -21.326223c -4.05  -4.88c   +0.0000
iter:  59 11:37:54   -21.326223c -4.10  -4.57c   +0.0000
iter:  60 11:38:39   -21.326223c -5.02  -5.23c   +0.0000
iter:  61 11:39:24   -21.326223c -5.58  -5.34c   +0.0000
iter:  62 11:40:08   -21.326223c -5.08  -5.68c   +0.0000
iter:  63 11:43:59   -21.326223c -4.82  -5.34c   +0.0000
iter:  64 11:44:42   -21.326223c -6.17c -6.28c   +0.0000

Occupied states converged after 597 KS and 719 SIC e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:44:48  -16.784296     1.2e+00
iter:   2  11:44:55  -16.786648     7.5e+01
iter:   3  11:45:02  -16.118972     2.0e+03
iter:   4  11:45:10  -16.791759     6.5e+01
iter:   5  11:45:18  -16.814473     2.3e+00
iter:   6  11:45:25  -16.810546     1.9e+01
iter:   7  11:45:33  -16.808061     3.0e+01
iter:   8  11:45:40  -16.811165     1.9e+01
iter:   9  11:45:48  -16.780606     1.0e+02
iter:  10  11:45:56  -16.817110     2.5e+00
iter:  11  11:46:03  -16.818232     8.5e-02
iter:  12  11:46:11  -16.817609     2.3e+00
iter:  13  11:46:19  -16.814987     9.0e+00
iter:  14  11:46:26  -16.816597     2.6e+00
iter:  15  11:46:34  -16.817990     3.7e-01
iter:  16  11:46:42  -16.817927     9.1e-01
iter:  17  11:46:49  -16.815780     6.9e+00
iter:  18  11:46:57  -16.817441     1.8e+00
iter:  19  11:47:04  -16.818006     4.8e-01
iter:  20  11:47:12  -16.818076     1.8e-01
iter:  21  11:47:19  -16.817807     7.0e-01
iter:  22  11:47:27  -16.817961     5.0e-01
iter:  23  11:47:35  -16.818119     8.9e-02
iter:  24  11:47:42  -16.818133     1.0e-01
iter:  25  11:47:50  -16.818043     4.8e-01
iter:  26  11:47:58  -16.814493     1.1e+01
iter:  27  11:48:06  -16.818120     1.7e-01
iter:  28  11:48:14  -16.818168     9.1e-02
iter:  29  11:48:22  -16.817966     6.6e-01
iter:  30  11:48:30  -16.817459     1.9e+00
iter:  31  11:48:37  -16.817893     5.9e-01
iter:  32  11:48:45  -16.818080     8.5e-02
iter:  33  11:48:52  -16.818052     1.5e-01
iter:  34  11:49:00  -16.817955     4.8e-01
iter:  35  11:49:07  -16.814763     9.3e+00
iter:  36  11:49:14  -16.818073     1.2e-01
iter:  37  11:49:22  -16.818116     2.5e-03
iter:  38  11:49:30  -16.817984     3.3e-01
iter:  39  11:49:38  -16.817902     5.5e-01
iter:  40  11:49:46  -16.817940     3.1e-01
iter:  41  11:49:53  -16.818041     3.9e-03
iter:  42  11:50:01  -16.817983     1.3e-01
iter:  43  11:50:09  -16.818005     6.4e-02
iter:  44  11:50:17  -16.817943     2.4e-01
iter:  45  11:50:25  -16.818030     5.0e-03
iter:  46  11:50:33  -16.818030     1.6e-02
iter:  47  11:50:40  -16.818024     2.9e-02
iter:  48  11:50:48  -16.817777     7.0e-01
iter:  49  11:50:55  -16.818008     2.8e-02
iter:  50  11:51:03  -16.818004     2.0e-02
iter:  51  11:51:10  -16.817955     1.1e-01
iter:  52  11:51:18  -16.817898     2.0e-01
iter:  53  11:51:26  -16.817651     8.0e-01
iter:  54  11:51:33  -16.817929     1.4e-02
iter:  55  11:51:41  -16.817942     7.0e-03
iter:  56  11:51:48  -16.817925     8.1e-02
iter:  57  11:51:56  -16.817907     8.7e-02
iter:  58  11:52:03  -16.816582     3.8e+00
iter:  59  11:52:11  -16.817777     2.2e-01
iter:  60  11:52:19  -16.817806     1.1e-01
iter:  61  11:52:26  -16.817302     1.4e+00
iter:  62  11:52:34  -16.816610     2.8e+00
iter:  63  11:52:42  -16.814372     6.7e+00
iter:  64  11:52:50  -16.813761     2.9e+00
iter:  65  11:52:58  -16.814537     2.7e-01
iter:  66  11:53:05  -16.812317     8.0e+00
iter:  67  11:53:13  -16.812047     8.8e+00
iter:  68  11:53:20  -16.788034     7.6e+01
iter:  69  11:53:28  -16.811001     8.7e+00
iter:  70  11:53:36  -16.811961     5.3e+00
iter:  71  11:53:43  -16.808668     1.4e+01
iter:  72  11:53:51  -16.807765     1.3e+01
iter:  73  11:53:59  -16.761417     1.4e+02
iter:  74  11:54:06  -16.810018     1.6e+00
iter:  75  11:54:13  -16.810832     4.8e-01
iter:  76  11:54:21  -16.808312     7.0e+00
iter:  77  11:54:29  -16.796741     3.6e+01
iter:  78  11:54:36  -16.777874     8.0e+01
iter:  79  11:54:44  -16.804485     8.9e-01
iter:  80  11:54:52  -16.800549     1.1e+01
iter:  81  11:55:00  -16.797853     1.3e+01
iter:  82  11:55:07  -16.702060     2.7e+02
iter:  83  11:55:15  -16.796095     5.1e+00
iter:  84  11:55:23  -16.798735     2.2e-01
iter:  85  11:55:30  -16.798405     1.0e-01
iter:  86  11:55:38  -16.794505     6.6e+00
iter:  87  11:55:46  -16.709689     2.4e+02
iter:  88  11:55:54  -16.793778     1.8e+00
iter:  89  11:56:01  -16.794432     8.2e-02
iter:  90  11:56:08  -16.792814     2.2e+00
iter:  91  11:56:16  -16.791989     1.0e+00
iter:  92  11:56:24  -16.756317     9.2e+01
iter:  93  11:56:31  -16.788660     2.5e+00
iter:  94  11:56:38  -16.789490     2.7e-02
iter:  95  11:56:46  -16.787823     1.9e+00
iter:  96  11:56:54  -16.786072     3.8e+00
iter:  97  11:57:01  -16.781475     9.1e+00
iter:  98  11:57:09  -16.785014     5.2e-02
iter:  99  11:57:17  -16.785089     1.0e-01
iter: 100  11:57:24  -16.784232     6.8e-01
iter: 101  11:57:32  -16.782580     2.4e+00
iter: 102  11:57:39  -16.772857     2.4e+01
iter: 103  11:57:47  -16.781840     2.4e-01
iter: 104  11:57:54  -16.781829     1.9e-01
iter: 105  11:58:02  -16.780529     1.8e+00
iter: 106  11:58:09  -16.778782     3.8e+00
iter: 107  11:58:16  -16.778413     7.8e-01
iter: 108  11:58:24  -16.778466     5.1e-02
iter: 109  11:58:31  -16.777479     5.0e-01
iter: 110  11:58:39  -16.774306     7.8e+00
iter: 111  11:58:46  -16.776594     8.1e-01
iter: 112  11:58:54  -16.776506     3.6e-01
iter: 113  11:59:01  -16.776101     8.5e-01
iter: 114  11:59:08  -16.774012     4.5e+00
iter: 115  11:59:16  -16.775210     7.2e-01
iter: 116  11:59:23  -16.775424     1.3e-02
iter: 117  11:59:30  -16.775131     1.9e-01
iter: 118  11:59:37  -16.774392     1.4e+00
iter: 119  11:59:44  -16.773313     3.2e+00
iter: 120  11:59:52  -16.774410     8.1e-02
iter: 121  11:59:59  -16.774445     3.2e-02
iter: 122  12:00:06  -16.774256     1.4e-01
iter: 123  12:00:13  -16.771936     6.2e+00
iter: 124  12:00:20  -16.773750     7.1e-01
iter: 125  12:00:27  -16.773859     4.1e-02
iter: 126  12:00:35  -16.773424     5.6e-01
iter: 127  12:00:42  -16.773086     7.5e-01
iter: 128  12:00:50  -16.769732     8.9e+00
iter: 129  12:00:57  -16.772843     9.1e-02
iter: 130  12:01:05  -16.772865     2.7e-02
iter: 131  12:01:12  -16.772738     6.2e-02
iter: 132  12:01:20  -16.772505     4.2e-01
iter: 133  12:01:27  -16.772323     2.4e-01
iter: 134  12:01:34  -16.771278     2.2e+00
iter: 135  12:01:42  -16.771780     5.9e-02
iter: 136  12:01:50  -16.771758     7.1e-02
iter: 137  12:01:57  -16.771734     7.8e-02
iter: 138  12:02:05  -16.771766     3.9e-02
iter: 139  12:02:12  -16.771806     5.4e-02
iter: 140  12:02:20  -16.771425     1.1e+00
iter: 141  12:02:27  -16.771850     2.3e-02
iter: 142  12:02:35  -16.771857     1.4e-03
iter: 143  12:02:43  -16.771846     1.9e-02
iter: 144  12:02:51  -16.771798     1.3e-01
iter: 145  12:02:58  -16.771841     3.4e-02
iter: 146  12:03:06  -16.771858     4.4e-02
iter: 147  12:03:13  -16.771869     1.3e-01
iter: 148  12:03:21  -16.771917     2.8e-02
iter: 149  12:03:29  -16.771927     1.4e-02
iter: 150  12:03:37  -16.771936     1.8e-03
iter: 151  12:03:44  -16.771887     1.1e-01
iter: 152  12:03:51  -16.771907     3.0e-02
iter: 153  12:03:59  -16.771908     6.0e-03
iter: 154  12:04:06  -16.771901     1.3e-02
iter: 155  12:04:14  -16.771849     1.7e-01
iter: 156  12:04:22  -16.771907     2.5e-02
iter: 157  12:04:29  -16.771920     5.0e-03
iter: 158  12:04:36  -16.771928     1.2e-02
iter: 159  12:04:44  -16.771940     1.6e-02
iter: 160  12:04:51  -16.771861     2.3e-01
iter: 161  12:04:59  -16.771945     7.5e-03
iter: 162  12:05:07  -16.771943     4.8e-04

Unoccupied orbitals converged after 162 iterations

Converged after 64 iterations.

Dipole moment: (0.000019, -0.000003, 0.000289) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.144552)
   1 C  ( 0.000000,  0.000000, -0.144551)
   2 H  ( 0.000000,  0.000000,  0.005040)
   3 H  ( 0.000000,  0.000000,  0.005040)
   4 H  ( 0.000000,  0.000000,  0.005039)
   5 H  ( 0.000000,  0.000000,  0.005039)

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

Kinetic:        +24.958992
Potential:      -26.189594
External:        +0.000000
XC:             -22.864235
Entropy (-ST):   +0.000000
Local:           +0.087421
SIC:             +2.681194
--------------------------
Free energy:    -21.326223
Extrapolated:   -21.326223

Spin contamination: 0.993853 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.19071    1.00000    -31.44301    1.00000
    1    -25.27638    1.00000    -25.58202    1.00000
    2    -22.47925    1.00000    -22.55726    1.00000
    3    -21.48789    1.00000    -21.07661    1.00000
    4    -19.07648    1.00000    -19.08084    1.00000
    5     -2.43568    1.00000    -18.02224    1.00000
    6    -10.71200    0.00000     -6.11308    0.00000
    7     -4.62618    0.00000     -1.77300    0.00000
    8     -2.20733    0.00000     -1.08680    0.00000
    9     -1.61923    0.00000     -0.81372    0.00000
   10     -0.97864    0.00000     -0.30764    0.00000
   11     -0.79954    0.00000     -0.04455    0.00000
   12     -0.55007    0.00000      0.47828    0.00000
   13     -0.33758    0.00000      0.49349    0.00000
   14     -0.27385    0.00000      0.50964    0.00000
   15     -0.19616    0.00000      0.65850    0.00000

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

                  Up                   Down
 Band         L_ii   Occupancy   Band      L_ii   Occupancy
    1    -27.31711    1.00000    1    -23.05498    1.00000
    4    -23.03918    1.00000    4    -23.05493    1.00000
    5    -23.03915    1.00000    5    -23.05492    1.00000
    3    -23.03914    1.00000    0    -23.05491    1.00000
    2    -23.03912    1.00000    2    -22.77112    1.00000
    6    -10.66415    0.00000    3    -22.77111    1.00000
    7     -4.62397    0.00000    6     -6.10780    0.00000
    0     -2.47268    1.00000    7     -1.73102    0.00000
    8     -2.11446    0.00000    8     -1.05456    0.00000
    9     -1.61726    0.00000    9     -0.75262    0.00000
   12     -0.62122    0.00000   10     -0.22955    0.00000
   10     -0.60754    0.00000   12      0.20561    0.00000
   11     -0.56662    0.00000   13      0.25388    0.00000
   14     -0.54925    0.00000   15      0.38822    0.00000
   15     -0.50014    0.00000   14      0.51212    0.00000
   13     -0.43597    0.00000   11      0.51685    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    1.722047  -2.096652  -0.374605    1.000  1.000
band:   1   10.717951 -10.938239  -0.220288    1.000  1.000
band:   2    9.827153  -9.965530  -0.138377    1.000  1.000
band:   3    9.827148  -9.965523  -0.138375    1.000  1.000
band:   4    9.827134  -9.965509  -0.138375    1.000  1.000
band:   5    9.827147  -9.965523  -0.138376    1.000  1.000
---------------------------------------------------------
Total       51.748579 -52.896975  -1.148395


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.763512  -9.919759  -0.156247    1.000  1.000
band:   1    9.763504  -9.919751  -0.156247    1.000  1.000
band:   2    9.016261  -9.470167  -0.453906    1.000  1.000
band:   3    9.016279  -9.470183  -0.453904    1.000  1.000
band:   4    9.763511  -9.919758  -0.156247    1.000  1.000
band:   5    9.763503  -9.919751  -0.156248    1.000  1.000
---------------------------------------------------------
Total       57.086569 -58.619367  -1.532799


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.263     0.263   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.474     0.017   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:                                0.108     0.108   0.0% |
 Hartree integrate/restrict:                 0.100     0.100   0.0% |
 Poisson:                                    0.709     0.032   0.0% |
  Communicate from 1D:                       0.127     0.127   0.0% |
  Communicate from 2D:                       0.087     0.087   0.0% |
  Communicate to 1D:                         0.109     0.109   0.0% |
  Communicate to 2D:                         0.177     0.177   0.0% |
  FFT 1D:                                    0.068     0.068   0.0% |
  FFT 2D:                                    0.109     0.109   0.0% |
 XC 3D grid:                                 2.531     2.531   0.0% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               16507.458     5.360   0.0% |
 Apply hamiltonian:                          0.992     0.992   0.0% |
 Direct Minimisation step:               16428.733   189.183   1.1% |
  Get Search Direction:                   1600.868  1600.868   9.7% |---|
  Gradient unoccupied orbitals:            160.843    34.715   0.2% |
   Apply hamiltonian:                      105.875   105.875   0.6% |
   Orthonormalize:                          20.253     0.063   0.0% |
    calc_s_matrix:                           2.380     2.380   0.0% |
    inverse-cholesky:                       10.817    10.817   0.1% |
    projections:                             0.022     0.022   0.0% |
    rotate_psi_s:                            6.971     6.971   0.0% |
  Inner loop:                            14469.147    87.976   0.5% |
   Density:                                  0.885     0.000   0.0% |
    Atomic density matrices:                 0.167     0.167   0.0% |
    Mix:                                     0.628     0.628   0.0% |
    Multipole moments:                       0.039     0.039   0.0% |
    Pseudo density:                          0.051     0.051   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Energy and gradients:                 11902.946    13.342   0.1% |
    KS e/g grid calculations:              742.528     8.772   0.1% |
     Apply hamiltonian:                    733.756   733.756   4.4% |-|
    SIC e/g grid calculations:           11095.510    18.460   0.1% |
     Get Pseudo Potential:                9527.438  9527.438  57.4% |----------------------|
     PAW:                                 1549.613  1549.613   9.3% |---|
    Unitary gradients:                      51.566    51.566   0.3% |
   Hamiltonian:                              9.180     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:                             0.368     0.368   0.0% |
    Hartree integrate/restrict:              0.315     0.315   0.0% |
    New Kinetic Energy:                      1.261     1.261   0.0% |
    Poisson:                                 1.304     0.105   0.0% |
     Communicate from 1D:                    0.182     0.182   0.0% |
     Communicate from 2D:                    0.197     0.197   0.0% |
     Communicate to 1D:                      0.196     0.196   0.0% |
     Communicate to 2D:                      0.264     0.264   0.0% |
     FFT 1D:                                 0.160     0.160   0.0% |
     FFT 2D:                                 0.201     0.201   0.0% |
    XC 3D grid:                              5.912     5.912   0.0% |
    vbar:                                    0.014     0.014   0.0% |
   Unitary matrix:                           0.433     0.433   0.0% |
   Update Kohn-Sham energy:               2467.727     0.028   0.0% |
    Density:                               188.307     0.017   0.0% |
     Atomic density matrices:               24.515    24.515   0.1% |
     Mix:                                  141.800   141.800   0.9% |
     Multipole moments:                      8.480     8.480   0.1% |
     Pseudo density:                        13.495    13.468   0.1% |
      Symmetrize density:                    0.027     0.027   0.0% |
    Hamiltonian:                          2279.391     1.730   0.0% |
     Atomic:                                 0.286     0.284   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:          0.232     0.232   0.0% |
     Communicate:                           84.639    84.639   0.5% |
     Hartree integrate/restrict:            70.704    70.704   0.4% |
     New Kinetic Energy:                   299.608   299.608   1.8% ||
     Poisson:                              343.792    20.171   0.1% |
      Communicate from 1D:                  59.680    59.680   0.4% |
      Communicate from 2D:                  60.862    60.862   0.4% |
      Communicate to 1D:                    44.546    44.546   0.3% |
      Communicate to 2D:                    71.741    71.741   0.4% |
      FFT 1D:                               34.987    34.987   0.2% |
      FFT 2D:                               51.805    51.805   0.3% |
     XC 3D grid:                          1472.377  1472.377   8.9% |---|
     vbar:                                   6.022     6.022   0.0% |
   projections:                              0.000     0.000   0.0% |
  Orthonormalize:                            8.691     0.035   0.0% |
   calc_s_matrix:                            1.155     1.155   0.0% |
   inverse-cholesky:                         4.673     4.673   0.0% |
   projections:                              0.010     0.010   0.0% |
   rotate_psi_s:                             2.819     2.819   0.0% |
 Initial Localization:                      25.813    25.813   0.2% |
 Inner loop:                                32.805     0.438   0.0% |
  Energy and gradients:                     28.321     0.036   0.0% |
   KS e/g grid calculations:                 1.023     0.019   0.0% |
    Apply hamiltonian:                       1.004     1.004   0.0% |
   SIC e/g grid calculations:               27.153     0.035   0.0% |
    Get Pseudo Potential:                   22.970    22.970   0.1% |
    PAW:                                     4.148     4.148   0.0% |
   Unitary gradients:                        0.110     0.110   0.0% |
  Unitary matrix:                            0.001     0.001   0.0% |
  Update Kohn-Sham energy:                   4.045     0.000   0.0% |
   Density:                                  0.412     0.000   0.0% |
    Atomic density matrices:                 0.171     0.171   0.0% |
    Mix:                                     0.187     0.187   0.0% |
    Multipole moments:                       0.025     0.025   0.0% |
    Pseudo density:                          0.028     0.028   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.633     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:                             0.139     0.139   0.0% |
    Hartree integrate/restrict:              0.111     0.111   0.0% |
    New Kinetic Energy:                      0.444     0.444   0.0% |
    Poisson:                                 0.596     0.031   0.0% |
     Communicate from 1D:                    0.131     0.131   0.0% |
     Communicate from 2D:                    0.103     0.103   0.0% |
     Communicate to 1D:                      0.094     0.094   0.0% |
     Communicate to 2D:                      0.104     0.104   0.0% |
     FFT 1D:                                 0.076     0.076   0.0% |
     FFT 2D:                                 0.056     0.056   0.0% |
    XC 3D grid:                              2.331     2.331   0.0% |
    vbar:                                    0.010     0.010   0.0% |
 Orthonormalize:                             0.213     0.000   0.0% |
  Orthonormalize:                            0.213     0.000   0.0% |
   calc_s_matrix:                            0.029     0.029   0.0% |
   inverse-cholesky:                         0.160     0.160   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.024     0.024   0.0% |
 SIC e/g grid calculations:                 13.542     0.050   0.0% |
  Get Pseudo Potential:                     11.431    11.431   0.1% |
  PAW:                                       2.062     2.062   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      74.605    74.605   0.4% |
-------------------------------------------------------------------
Total:                                             16585.802 100.0%

Memory usage: 1.27 GiB
Date: Wed Aug 23 12:05:58 2023
