
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-53
Date:   Sat Sep 30 00:49:16 2023
Arch:   x86_64
Pid:    1804800
CWD:    /users/home/aes38/Rydberg/new/ethylene/Csic/fourthext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_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: 64
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

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

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

Reference energy: -2105.216880  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 180.79 MiB
  Calculator: 42.39 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 22.77 MiB
      Arrays psit_nG: 19.69 MiB
      Eigensolver: 3.08 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 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: all

... 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: 0.2,
                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: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 270.18 MiB
  Calculator: 42.39 MiB
    Density: 11.28 MiB
      Arrays: 11.20 MiB
      Localized functions: 0.08 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.33 MiB
      Arrays: 8.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 22.77 MiB
      Arrays psit_nG: 19.69 MiB
      Eigensolver: 3.08 MiB
      Projections: 0.00 MiB
      Projectors: 0.01 MiB

Total number of cores used: 64
Domain decomposition: 4 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 wave functions
              .------------------------------------------------.  
             /|                                                |  
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 *            |                                                |  
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 |            |                                                |  
 |            |                  H                             |  
 |            |                                                |  
 |            |                HC                              |  
 |            |                 CH                             |  
 |            |                                                |  
 |            |                H                               |  
 |            |                                                |  
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 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
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 |/                                                /              
 *------------------------------------------------*               

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

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

  Lengths:  20.000000  21.847084  22.456465
  Angles:   90.000000  90.000000  90.000000

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

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 00:54:12   -20.817830  +0.49  -14.73c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:   2 00:58:20   -21.422372  +0.17  -1.86    -2.0000          86
MOM has detected variational collapse, occupied orbitals have changed
iter:   3 01:00:21   -21.565671  -0.17  -4.54c   -2.0000          27
iter:   4 01:01:19   -21.728807  -1.05  -4.82c   -2.0000          29
iter:   5 01:02:12   -21.756482  -1.19  -3.67    -2.0000          26
iter:   6 01:03:01   -21.796667  -0.18  -4.43c   -2.0000          24
iter:   7 01:03:58   -21.460240  +1.42  -5.25c   -2.0000          27
iter:   8 01:04:48   -21.836426  +0.44  -5.13c   -2.0000          24
iter:   9 01:05:39   -21.858974  +0.34  -5.60c   -2.0000          25
iter:  10 01:06:10   -21.869834  -0.06  -4.84c   -2.0000          15
iter:  11 01:06:48   -21.874560  -0.83  -5.04c   -2.0000          18
iter:  12 01:07:29   -21.873427c -0.29  -4.89c   -2.0000          20
iter:  13 01:08:21   -21.873400c -0.20  -4.63c   -2.0000          25
iter:  14 01:08:55   -21.876757c -1.03  -4.88c   -2.0000          16
iter:  15 01:09:50   -21.876760c -0.81  -2.72    -2.0000          26
iter:  16 01:10:20   -21.877302c -1.34  -4.65c   -2.0000          14
iter:  17 01:10:49   -21.877464c -1.35  -4.50c   -2.0000          14
iter:  18 01:12:02   -21.871054  +0.09  -4.76c   -2.0000          34
iter:  19 01:12:57   -21.877751  -2.06  -4.73c   -2.0000          26
iter:  20 01:13:39   -21.877809  -3.19  -4.80c   -2.0000          19
iter:  21 01:14:05   -21.877815c -2.39  -5.09c   -2.0000          12
iter:  22 01:14:16   -21.877824c -2.35  -4.39c   -2.0000           5
iter:  23 01:14:41   -21.877733c -1.67  -4.98c   -2.0000          12
iter:  24 01:15:07   -21.877849c -3.35  -4.92c   -2.0000          12
iter:  25 01:15:50   -21.877853c -3.47  -5.18c   -2.0000          20
iter:  26 01:15:55   -21.877852c -3.02  -4.51c   -2.0000           2
iter:  27 01:16:01   -21.877851c -2.95  -4.33c   -2.0000           3
iter:  28 01:19:42   -21.842371  -0.48  -2.05    -2.0000         102
iter:  29 01:25:29   -21.879088  -1.63  -3.40    -2.0000          54
iter:  30 01:26:26   -21.880345  -2.30  -4.17c   -2.0000          27
iter:  31 01:27:49   -21.067244  +1.81  -4.02c   -2.0000          43
iter:  32 01:29:22   -21.873955  -0.19  -5.07c   -2.0000          46
iter:  33 01:30:12   -21.868086  -0.12  -5.47c   -2.0000          24
iter:  34 01:30:49   -21.884711  -0.14  -2.10    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:  35 01:33:35   -20.586251  +2.44  -14.73c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  36 01:34:35   -18.971429  +2.69  -14.87c   -2.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  37 01:35:50   -12.891559  +3.23  -15.05c   -2.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter:  38 01:42:10   -21.511784  +0.96  -2.13    -2.0000          79
MOM has detected variational collapse, occupied orbitals have changed
iter:  39 01:45:54   -22.144121  +0.54  -14.66c   -2.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  40 01:46:43   -21.248031  +0.90  -15.61c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  41 01:47:28   -21.585587  +2.28  -15.22c   -2.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  42 01:48:09   -19.923735  +2.04  -14.98c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:  43 01:51:07   -21.816156  +1.58  -15.11c   -2.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  44 01:51:53   -20.737365  +2.14  -15.40c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  45 01:52:45   -21.756133  +2.23  -15.34c   -2.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  46 01:53:33   -21.271427  +2.02  -15.12c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  47 01:54:19   -19.976579  +2.49  -15.03c   -2.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  48 01:57:23   -20.411745  +2.46  -15.34c   -2.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter:  49 01:59:39   -20.672625  +2.39  -15.24c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  50 02:02:59   -21.356043  +1.61  -15.20c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  51 02:06:04   -20.496324  +2.23  -15.20c   -2.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter:  52 02:08:03   -19.308682  +2.64  -15.30c   -2.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  53 02:08:53   -20.832421  +2.15  -15.16c   -2.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  54 02:09:44   -20.383467  +2.52  -15.33c   -2.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  55 02:10:35   -15.019972  +3.15  -15.32c   -2.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  56 02:11:22   -18.850013  +2.82  -15.58c   -2.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  57 02:12:07   -10.186062  +3.40  -15.43c   -2.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  58 02:15:19    -4.810008  +3.55  -15.31c   -2.0000          25
MOM has detected variational collapse, occupied orbitals have changed
iter:  59 02:17:58    -6.317581  +3.55  -14.97c   -2.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter:  60 02:18:48   -16.775925  +2.99  -15.39c   -2.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  61 02:19:36   -21.447203  +2.07  -15.32c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  62 02:20:25   -14.521698  +3.16  -15.32c   -2.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  63 02:21:10   -18.961127  +2.70  -15.24c   -2.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  64 02:22:00   -21.683424  +2.33  -15.53c   -2.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  65 02:23:11   -20.365388  +2.47  -15.27c   -2.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  66 02:24:19   -18.291865  +2.85  -15.28c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  67 02:28:50   -22.180936  +1.25  -2.00    -2.0000          28
MOM has detected variational collapse, occupied orbitals have changed
iter:  68 02:30:10   -20.652701  +2.16  -14.72c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  69 02:31:02   -21.861477  +1.57  -15.46c   -2.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter:  70 02:31:51   -21.956744  +2.00  -15.49c   -2.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  71 02:32:39   -20.748945  +2.00  -14.99c   -2.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  72 02:33:23   -21.204552  +2.30  -15.46c   -2.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter:  73 02:34:12   -22.801656  +1.51  -15.14c   -2.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  74 02:35:00   -17.861739  +2.76  -15.45c   -2.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  75 02:35:46   -18.619840  +2.65  -15.26c   -2.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  76 02:36:34   -16.182410  +3.02  -14.98c   -2.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  77 02:37:47    -6.153945  +3.56  -15.40c   -2.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  78 02:39:04   -10.936860  +3.33  -15.22c   -2.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  79 02:39:55   -18.651791  +2.69  -15.02c   -2.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter:  80 02:40:49   -17.998709  +2.84  -15.06c   -2.0000          19
MOM has detected variational collapse, occupied orbitals have changed
iter:  81 02:41:32   -11.036213  +3.39  -14.99c   -2.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  82 02:42:11   -14.967913  +3.17  -15.17c   -2.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter:  83 02:43:02   -15.906467  +3.13  -15.15c   -2.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  84 02:43:51   -20.743463  +2.14  -15.38c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  85 02:44:37   -12.921742  +3.31  -15.26c   -2.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  86 02:46:08   -11.261266  +3.38  -15.58c   -2.0000          15
MOM has detected variational collapse, occupied orbitals have changed
iter:  87 02:46:58   -13.567673  +3.30  -15.44c   -2.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  88 02:47:43   -21.050225  +2.25  -15.35c   -2.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  89 02:48:31   -16.501207  +2.99  -15.29c   -2.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  90 02:49:20   -14.589716  +3.19  -15.33c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  91 02:50:00   -20.867613  +2.09  -15.07c   -2.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter:  92 02:50:48   -17.055202  +2.94  -15.44c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  93 02:51:35   -13.815422  +3.23  -15.27c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  94 02:52:22    -8.202779  +3.48  -15.36c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter:  95 02:53:12   -16.687030  +3.01  -15.53c   -2.0000          16
MOM has detected variational collapse, occupied orbitals have changed
iter:  96 02:53:58   -15.748698  +3.09  -15.34c   -2.0000          13
MOM has detected variational collapse, occupied orbitals have changed
iter:  97 02:54:41     8.991848  +3.86  -15.29c   -2.0000          11
MOM has detected variational collapse, occupied orbitals have changed
iter:  98 02:58:12    -8.102254  +3.38  -5.26c   -2.0000          50
iter:  99 02:59:48     5.431245  +3.69  -5.14c   -2.0000          46
iter: 100 03:00:45     1.580118  +3.62  -5.38c   -2.0000          27
iter: 101 03:01:18   -21.957261  +1.93  -2.00    -2.0000          17
MOM has detected variational collapse, occupied orbitals have changed
iter: 102 03:02:13   -20.568048  +2.30  -14.70c   -2.0000          12
MOM has detected variational collapse, occupied orbitals have changed
iter: 103 03:03:21   -19.075637  +2.66  -15.12c   -2.0000          14
MOM has detected variational collapse, occupied orbitals have changed
iter: 104 03:04:15   -19.321244  +2.89  -15.09c   -2.0000          18
MOM has detected variational collapse, occupied orbitals have changed
iter: 105 03:04:55   -20.336212  +2.22  -15.33c   -2.0000           9
MOM has detected variational collapse, occupied orbitals have changed
iter: 106 03:10:45   -21.592917  +0.87  -4.62c   -2.0000          62
iter: 107 03:12:46   -21.779423  +0.19  -4.35c   -2.0000          58
iter: 108 03:14:11   -21.844039  -0.12  -4.59c   -2.0000          41
iter: 109 03:15:14   -21.866877  -0.56  -4.66c   -2.0000          30
iter: 110 03:16:17   -21.873384  -0.91  -4.39c   -2.0000          30
iter: 111 03:17:31   -21.878668  -0.91  -5.48c   -2.0000          35
iter: 112 03:18:47   -21.867822  +0.28  -4.70c   -2.0000          36
iter: 113 03:19:53   -21.886737  -0.85  -4.80c   -2.0000          31
iter: 114 03:20:43   -21.887904  -1.14  -5.32c   -2.0000          24
iter: 115 03:21:37   -21.888841c -0.93  -5.07c   -2.0000          26
iter: 116 03:22:32   -21.886997c -0.39  -4.41c   -2.0000          26
iter: 117 03:23:25   -21.890665c -1.72  -5.77c   -2.0000          25
iter: 118 03:24:20   -21.890932c -1.61  -5.14c   -2.0000          26
iter: 119 03:25:13   -21.890957c -1.44  -4.36c   -2.0000          25
iter: 120 03:26:05   -21.890284c -0.92  -6.14c   -2.0000          25
iter: 121 03:27:01   -21.887125c -0.34  -4.93c   -2.0000          27
iter: 122 03:27:54   -21.891300c -1.80  -4.40c   -2.0000          25
iter: 123 03:28:47   -21.891549c -1.62  -6.56c   -2.0000          25
iter: 124 03:29:31   -21.891640c -1.70  -5.16c   -2.0000          21
iter: 125 03:30:14   -21.891638c -1.68  -5.08c   -2.0000          20
iter: 126 03:30:46   -21.891830c -3.36  -4.60c   -2.0000          15
iter: 127 03:31:17   -21.891821c -2.41  -4.96c   -2.0000          14
iter: 128 03:32:01   -21.891784c -1.98  -4.98c   -2.0000          21
iter: 129 03:32:45   -21.891779c -1.91  -5.32c   -2.0000          21
iter: 130 03:33:38   -21.891653c -1.64  -4.15c   -2.0000          25
iter: 131 03:34:12   -21.891881c -2.89  -4.84c   -2.0000          15
iter: 132 03:34:47   -21.891902c -3.04  -4.94c   -2.0000          16
iter: 133 03:35:17   -21.891910c -3.19  -5.07c   -2.0000          14
iter: 134 03:35:53   -21.891861c -2.19  -5.37c   -2.0000          17
iter: 135 03:36:36   -21.891843c -2.05  -5.78c   -2.0000          20
iter: 136 03:37:07   -21.891924c -3.58  -3.93    -2.0000          14
iter: 137 03:37:31   -21.891928c -4.14  -4.74c   -2.0000          11
iter: 138 03:37:44   -21.891929c -3.58  -5.02c   -2.0000           6
iter: 139 03:38:21   -21.891905c -2.48  -4.67c   -2.0000          17
iter: 140 03:38:52   -21.891933c -3.74  -5.12c   -2.0000          14
iter: 141 03:39:16   -21.891934c -3.87  -4.66c   -2.0000          11
iter: 142 03:39:44   -21.891935c -3.72  -4.84c   -2.0000          13
iter: 143 03:40:19   -21.891934c -3.32  -5.54c   -2.0000          17
iter: 144 03:40:53   -21.891912c -2.46  -5.01c   -2.0000          15
iter: 145 03:41:27   -21.891935c -3.48  -5.11c   -2.0000          15
iter: 146 03:41:59   -21.891940c -4.19  -5.34c   -2.0000          15
iter: 147 03:42:29   -21.891940c -3.74  -4.69c   -2.0000          14
iter: 148 03:42:53   -21.891942c -4.82  -5.13c   -2.0000          11
iter: 149 03:43:05   -21.891942c -4.49  -4.82c   -2.0000           5
iter: 150 03:43:31   -21.891940c -3.49  -5.60c   -2.0000          12
iter: 151 03:43:58   -21.891942c -3.71  -5.21c   -2.0000          12
iter: 152 03:44:22   -21.891944c -4.83  -5.01c   -2.0000          11
iter: 153 03:44:27   -21.891944c -4.97  -5.59c   -2.0000           2
iter: 154 03:44:32   -21.891944c -5.38  -5.05c   -2.0000           2
iter: 155 03:44:45   -21.891944c -4.46  -5.08c   -2.0000           6
iter: 156 03:45:09   -21.891943c -4.16  -5.62c   -2.0000          11
iter: 157 03:45:22   -21.891944c -4.68  -5.24c   -2.0000           6
iter: 158 03:45:46   -21.891943c -4.36  -4.99c   -2.0000          11
iter: 159 03:45:59   -21.891944c -5.09  -5.13c   -2.0000           6
iter: 160 03:46:24   -21.891943c -4.16  -5.15c   -2.0000          11
iter: 161 03:46:48   -21.891944c -5.20  -4.87c   -2.0000          11
iter: 162 03:47:01   -21.891944c -5.78  -5.44c   -2.0000           6
iter: 163 03:47:25   -21.891944c -4.51  -5.09c   -2.0000          11
iter: 164 03:47:38   -21.891944c -4.97  -5.24c   -2.0000           6
iter: 165 03:48:05   -21.891940c -3.46  -5.23c   -2.0000          12
iter: 166 03:48:31   -21.891944c -5.25  -5.19c   -2.0000          12
iter: 167 03:48:45   -21.891944c -5.77  -5.39c   -2.0000           6
iter: 168 03:49:09   -21.891943c -4.10  -4.99c   -2.0000          11
iter: 169 03:49:33   -21.891944c -5.40  -4.89c   -2.0000          11
iter: 170 03:49:46   -21.891944c -5.87  -5.33c   -2.0000           6
iter: 171 03:50:10   -21.891943c -4.33  -5.14c   -2.0000          11
iter: 172 03:50:25   -21.891944c -4.79  -5.00c   -2.0000           7
iter: 173 03:50:52   -21.891942c -3.81  -5.37c   -2.0000          12
iter: 174 03:51:16   -21.891944c -5.40  -4.79c   -2.0000          11
iter: 175 03:51:29   -21.891944c -5.87  -5.31c   -2.0000           6
iter: 176 03:51:52   -21.891942c -3.94  -4.90c   -2.0000          11
iter: 177 03:52:16   -21.891944c -5.27  -4.82c   -2.0000          11
iter: 178 03:52:29   -21.891944c -5.81  -5.23c   -2.0000           6
iter: 179 03:52:55   -21.891942c -3.71  -5.51c   -2.0000          12
iter: 180 03:53:21   -21.891944c -5.30  -5.41c   -2.0000          12
iter: 181 03:53:34   -21.891944c -5.90  -5.24c   -2.0000           6
iter: 182 03:54:11   -21.891936c -3.26  -4.45c   -2.0000          17
iter: 183 03:54:37   -21.891944c -5.41  -5.06c   -2.0000          12
iter: 184 03:54:50   -21.891944c -5.58  -5.24c   -2.0000           6
iter: 185 03:55:16   -21.891944c -4.29  -4.95c   -2.0000          11
iter: 186 03:55:31   -21.891944c -4.75  -4.53c   -2.0000           7
iter: 187 03:55:57   -21.891941c -3.75  -5.02c   -2.0000          12
iter: 188 03:56:19   -21.891944c -5.21  -5.19c   -2.0000          10
iter: 189 03:56:32   -21.891944c -5.60  -5.12c   -2.0000           6
iter: 190 03:57:04   -21.891937c -3.23  -5.22c   -2.0000          15
iter: 191 03:57:37   -21.891944c -5.27  -5.17c   -2.0000          15
iter: 192 03:57:56   -21.891944c -5.79  -5.07c   -2.0000           9
iter: 193 03:58:01   -21.891944c -6.12c -5.89c   -2.0000           2

Occupied states converged after 1320 KS and 1485 SIC e/g evaluations
Unoccupied states are not converged.

Converged after 193 iterations.

Dipole moment: (-0.000030, 0.000128, 0.000195) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 C  ( 0.000000,  0.000000, -0.179682)
   1 C  ( 0.000000,  0.000000, -0.179681)
   2 H  ( 0.000000,  0.000000,  0.005661)
   3 H  ( 0.000000,  0.000000,  0.005662)
   4 H  ( 0.000000,  0.000000,  0.005662)
   5 H  ( 0.000000,  0.000000,  0.005662)

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

Kinetic:        +25.390133
Potential:      -26.533437
External:        +0.000000
XC:             -23.048113
Entropy (-ST):   +0.000000
Local:           +0.088394
SIC:             +2.211079
--------------------------
Free energy:    -21.891944
Extrapolated:   -21.891944

Spin contamination: 0.029929 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.80679    1.00000    -30.64431    1.00000
    1    -24.98605    1.00000    -25.41980    1.00000
    2    -22.07792    1.00000    -22.44539    1.00000
    3    -21.20205    1.00000    -20.76781    1.00000
    4    -18.72376    1.00000    -18.88552    1.00000
    5    -10.37759    0.00000    -17.38685    1.00000
    6     -4.17170    0.00000     -2.50482    1.00000
    7     -1.05343    0.00000     -4.59542    0.00000
    8     -0.34884    0.00000     -1.96770    0.00000
    9      0.11899    0.00000     -0.70632    0.00000
   10      0.29012    0.00000     -0.25159    0.00000
   11      0.47319    0.00000      0.02424    0.00000
   12      0.67764    0.00000      0.12440    0.00000
   13      0.71809    0.00000      0.68498    0.00000
   14      0.75288    0.00000      1.97713    0.00000
   15      1.00357    0.00000      8.44788    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    -26.94363    1.00000    4    -23.26699    1.00000
    0    -22.71331    1.00000    1    -23.26698    1.00000
    1    -22.71329    1.00000    3    -23.26690    1.00000
    2    -22.71321    1.00000    5    -23.26683    1.00000
    4    -22.71313    1.00000    2    -21.22004    1.00000
    5    -10.36736    0.00000    0    -21.22002    1.00000
    6     -4.15868    0.00000    7     -4.10632    0.00000
    7     -0.89921    0.00000    6     -2.54674    1.00000
    8     -0.21635    0.00000    8     -1.85520    0.00000
    9      0.11878    0.00000   11     -0.09773    0.00000
   10      0.28405    0.00000   10     -0.01182    0.00000
   11      0.35884    0.00000    9      0.33225    0.00000
   15      0.54430    0.00000   12      0.83262    0.00000
   13      0.70248    0.00000   13      1.71331    0.00000
   12      0.75287    0.00000   15      2.75821    0.00000
   14      0.96321    0.00000   14      4.17227    0.00000



Perdew-Zunger SIC
Spin:   0 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    9.805013  -9.939235  -0.134222    1.000  1.000
band:   1    9.805018  -9.939238  -0.134219    1.000  1.000
band:   2    9.805021  -9.939240  -0.134219    1.000  1.000
band:   3   10.702489 -10.921530  -0.219041    1.000  1.000
band:   4    9.805014  -9.939236  -0.134221    1.000  1.000
---------------------------------------------------------
Total       49.922556 -50.678479  -0.755923


Spin:   1 
            Self-Har.  Self-XC   Hartree + XC  Scaling
            energy:    energy:   energy:       Factors:
band:   0    7.888595  -8.182376  -0.293781    1.000  1.000
band:   1    9.798961  -9.938278  -0.139317    1.000  1.000
band:   2    7.888602  -8.182382  -0.293780    1.000  1.000
band:   3    9.798952  -9.938268  -0.139316    1.000  1.000
band:   4    9.798947  -9.938265  -0.139319    1.000  1.000
band:   5    9.798970  -9.938290  -0.139320    1.000  1.000
band:   6    1.746982  -2.057306  -0.310324    1.000  1.000
---------------------------------------------------------
Total       56.720009 -58.175165  -1.455156


Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.032     0.032   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 0.512     0.001   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:                                0.038     0.038   0.0% |
 Hartree integrate/restrict:                 0.018     0.018   0.0% |
 Poisson:                                    0.127     0.005   0.0% |
  Communicate from 1D:                       0.024     0.024   0.0% |
  Communicate from 2D:                       0.022     0.022   0.0% |
  Communicate to 1D:                         0.022     0.022   0.0% |
  Communicate to 2D:                         0.035     0.035   0.0% |
  FFT 1D:                                    0.007     0.007   0.0% |
  FFT 2D:                                    0.012     0.012   0.0% |
 XC 3D grid:                                 0.325     0.325   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               11320.581    10.393   0.1% |
 Apply hamiltonian:                          0.084     0.084   0.0% |
 Density:                                    0.027     0.000   0.0% |
  Atomic density matrices:                   0.002     0.002   0.0% |
  Mix:                                       0.020     0.020   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.005     0.005   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:               11306.149    41.386   0.4% |
  Get Search Direction:                    104.327   104.327   0.9% |
  Inner loop:                            11151.461   243.033   2.1% ||
   Density:                                  5.216     0.003   0.0% |
    Atomic density matrices:                 1.122     1.122   0.0% |
    Mix:                                     2.920     2.920   0.0% |
    Multipole moments:                       0.092     0.092   0.0% |
    Pseudo density:                          1.079     1.076   0.0% |
     Symmetrize density:                     0.003     0.003   0.0% |
   Energy and gradients:                  8662.154    79.065   0.7% |
    KS e/g grid calculations:              294.824    35.902   0.3% |
     Apply hamiltonian:                    258.922   258.922   2.3% ||
    SIC e/g grid calculations:            8229.909    84.469   0.7% |
     Get Pseudo Potential:                4634.935  4634.935  40.9% |---------------|
     PAW:                                 3510.505  3510.505  31.0% |-----------|
    Unitary gradients:                      58.356    58.356   0.5% |
   Hamiltonian:                             74.057     0.176   0.0% |
    Atomic:                                  0.031     0.030   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.048     0.048   0.0% |
    Communicate:                             5.439     5.439   0.0% |
    Hartree integrate/restrict:              2.536     2.536   0.0% |
    New Kinetic Energy:                      3.597     3.597   0.0% |
    Poisson:                                14.799     0.478   0.0% |
     Communicate from 1D:                    3.221     3.221   0.0% |
     Communicate from 2D:                    2.798     2.798   0.0% |
     Communicate to 1D:                      2.539     2.539   0.0% |
     Communicate to 2D:                      3.227     3.227   0.0% |
     FFT 1D:                                 1.098     1.098   0.0% |
     FFT 2D:                                 1.437     1.437   0.0% |
    XC 3D grid:                             47.129    47.129   0.4% |
    vbar:                                    0.303     0.303   0.0% |
   Unitary matrix:                           2.279     2.279   0.0% |
   Update Kohn-Sham energy:               2164.706     0.183   0.0% |
    Density:                               137.240     0.102   0.0% |
     Atomic density matrices:               25.085    25.085   0.2% |
     Mix:                                   80.410    80.410   0.7% |
     Multipole moments:                      0.624     0.624   0.0% |
     Pseudo density:                        31.018    30.944   0.3% |
      Symmetrize density:                    0.074     0.074   0.0% |
    Hamiltonian:                          2027.284     4.942   0.0% |
     Atomic:                                 0.903     0.890   0.0% |
      XC Correction:                         0.013     0.013   0.0% |
     Calculate atomic Hamiltonians:          1.366     1.366   0.0% |
     Communicate:                          155.956   155.956   1.4% ||
     Hartree integrate/restrict:            72.182    72.182   0.6% |
     New Kinetic Energy:                    98.009    98.009   0.9% |
     Poisson:                              405.371    14.074   0.1% |
      Communicate from 1D:                  85.248    85.248   0.8% |
      Communicate from 2D:                  78.453    78.453   0.7% |
      Communicate to 1D:                    67.865    67.865   0.6% |
      Communicate to 2D:                    88.441    88.441   0.8% |
      FFT 1D:                               31.029    31.029   0.3% |
      FFT 2D:                               40.262    40.262   0.4% |
     XC 3D grid:                          1280.155  1280.155  11.3% |----|
     vbar:                                   8.400     8.400   0.1% |
   projections:                              0.015     0.015   0.0% |
  Orthonormalize:                            8.975     0.089   0.0% |
   calc_s_matrix:                            1.545     1.545   0.0% |
   inverse-cholesky:                         1.609     1.609   0.0% |
   projections:                              0.058     0.058   0.0% |
   rotate_psi_s:                             5.674     5.674   0.1% |
 Hamiltonian:                                0.464     0.001   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:                0.017     0.017   0.0% |
  New Kinetic Energy:                        0.022     0.022   0.0% |
  Poisson:                                   0.092     0.005   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.016     0.016   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.020     0.020   0.0% |
   FFT 1D:                                   0.007     0.007   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.294     0.294   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Initial Localization:                       1.974     1.974   0.0% |
 Orthonormalize:                             0.048     0.000   0.0% |
  Orthonormalize:                            0.048     0.000   0.0% |
   calc_s_matrix:                            0.006     0.006   0.0% |
   inverse-cholesky:                         0.011     0.011   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.030     0.030   0.0% |
 SIC e/g grid calculations:                  1.442     0.031   0.0% |
  Get Pseudo Potential:                      0.788     0.788   0.0% |
  PAW:                                       0.622     0.622   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      11.087    11.087   0.1% |
-------------------------------------------------------------------
Total:                                             11332.214 100.0%

Memory usage: 1.30 GiB
Date: Sat Sep 30 03:58:08 2023
